charge=0 mult=1 mol=1m5caC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5caC7_a.log 19 Optimized geometry from 1m5caC7_a.log C -1.903991 0.564798 -0.004160 C 0.470067 1.170350 -0.004885 C 0.826535 -0.215889 -0.000662 C -0.205508 -1.117360 0.005475 H 0.000651 -2.180493 0.009669 N -1.518147 -0.767669 0.009837 N -0.861317 1.474215 -0.008978 O -3.079116 0.923752 -0.010827 N 1.350138 2.152451 -0.008439 H 1.065816 3.125411 -0.012085 H 2.332654 1.865628 0.004827 C -2.590130 -1.778897 0.018637 H -3.236083 -1.614980 0.882125 H -3.175987 -1.699691 -0.898501 H -2.129397 -2.762654 0.083106 C 2.261258 -0.702325 -0.000323 O 3.172150 0.185384 0.050087 O 2.450150 -1.949396 -0.049808 H -1.147244 2.451822 -0.016189 charge=0 mult=1 mol=1m5caC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5caC3_b.log 19 Optimized geometry from 1m5caC3_b.log C 1.909581 0.606430 -0.004596 C -0.343899 1.241150 0.002419 C -0.779693 -0.138775 0.001790 C 0.218023 -1.091723 0.005574 H -0.007810 -2.150584 0.007274 N 1.517076 -0.759806 0.008618 N 0.956642 1.563308 -0.002149 O 3.130957 0.857784 -0.017273 N -1.224170 2.249143 0.006527 H -0.882522 3.200920 0.004937 H -2.217500 2.054104 0.008769 C 2.569775 -1.785847 0.010685 H 3.158053 -1.711953 -0.905661 H 3.223115 -1.636378 0.871327 H 2.098823 -2.766045 0.071324 C -2.187060 -0.533529 -0.001599 O -3.137557 0.252740 0.006001 O -2.380895 -1.872662 -0.015812 H -3.339381 -2.047703 -0.017912 charge=0 mult=1 mol=1m5caC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5caC2_b.log 19 Optimized geometry from 1m5caC2_b.log C 1.901872 0.633823 0.000801 C -0.373474 1.206004 0.015851 C -0.768585 -0.186886 0.008464 C 0.260083 -1.106385 0.001099 H 0.052137 -2.169806 -0.004539 N 1.548942 -0.742609 -0.007583 N 0.919973 1.559938 0.014653 O 3.115217 0.922200 -0.004952 N -1.264004 2.206781 0.033845 H -0.923540 3.158901 0.042744 H -2.257335 2.025231 0.026777 C 2.628947 -1.739306 -0.026334 H 3.256732 -1.581995 -0.904903 H 3.238097 -1.638131 0.873560 H 2.184592 -2.732965 -0.063601 C -2.132044 -0.731534 0.005173 O -2.400080 -1.929756 0.082338 O -3.104299 0.202131 -0.101383 H -3.972547 -0.240905 -0.094798 charge=0 mult=1 mol=1m5caC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5caC4_b.log 19 Optimized geometry from 1m5caC4_b.log C 1.905849 0.618453 -0.001885 C -0.356265 1.226931 0.002010 C -0.784847 -0.161888 0.000664 C 0.231673 -1.095528 0.002311 H 0.045622 -2.163803 0.002448 N 1.526845 -0.751303 0.003877 N 0.941186 1.561364 0.000394 O 3.124007 0.882364 -0.008402 N -1.238335 2.231852 0.005087 H -0.895775 3.183351 0.005588 H -2.230908 2.031894 0.004685 C 2.590201 -1.766820 0.003348 H 3.191415 -1.667603 -0.901834 H 3.228120 -1.627106 0.877137 H 2.129070 -2.752932 0.036279 C -2.203809 -0.542265 -0.001791 O -3.121880 0.279695 -0.003463 O -2.569188 -1.848040 -0.002796 H -1.835734 -2.482643 -0.000469 charge=0 mult=1 mol=1m5caC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5caC1.log 19 Optimized geometry from 1m5caC1.log C 1.891873 -0.628612 -0.043579 C -0.374659 -1.192300 0.115655 C -0.770965 0.192526 0.040772 C 0.252755 1.114595 0.021149 H 0.046714 2.178578 0.003841 N 1.542660 0.745826 -0.004550 N 0.908258 -1.554433 0.052293 O 3.098010 -0.923898 -0.143372 N -1.281667 -2.184657 0.253799 H -0.920780 -3.117437 0.412367 H -2.207936 -1.994399 0.613156 C 2.624875 1.739781 -0.042829 H 3.296530 1.576479 0.801386 H 3.185972 1.641026 -0.973576 H 2.186163 2.734433 0.023073 C -2.147034 0.725095 -0.010418 O -2.457209 1.829655 0.421293 O -3.122350 -0.029079 -0.576885 H -2.780096 -0.785780 -1.083831 charge=0 mult=1 mol=1m5caC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5caC6.log 19 Optimized geometry from 1m5caC6.log C -1.772157 0.553979 -0.005302 C 0.435624 1.183337 -0.005688 C 0.847696 -0.197148 -0.000394 C -0.155141 -1.126089 0.008771 H 0.055952 -2.187304 0.015340 N -1.473565 -0.776033 0.013212 N -0.883480 1.514270 -0.013698 O -3.073367 0.820520 -0.013848 N 1.311496 2.179930 -0.007851 H 0.989905 3.139334 -0.011392 H 2.300012 1.932070 0.009605 C -2.546717 -1.790711 0.024094 H -3.195531 -1.623647 0.884280 H -3.125542 -1.720381 -0.897801 H -2.080806 -2.771286 0.097930 C 2.293881 -0.660017 -0.001313 O 3.190988 0.239092 0.059069 O 2.502969 -1.904781 -0.062029 H -3.208988 1.785296 -0.026151 charge=0 mult=1 mol=1m5caC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5caC5.log 19 Optimized geometry from 1m5caC5.log C -1.769291 0.584641 0.005710 C 0.447936 1.186350 0.006901 C 0.848848 -0.197576 0.001062 C -0.162599 -1.114630 -0.006849 H 0.037403 -2.177936 -0.013442 N -1.480485 -0.752287 -0.010182 N -0.865459 1.530181 0.014166 O -3.039616 0.983383 0.013144 N 1.333617 2.174572 0.010359 H 1.020641 3.136819 0.015690 H 2.319817 1.918400 -0.007518 C -2.549275 -1.772794 -0.025837 H -3.144666 -1.698624 0.887303 H -3.176064 -1.635431 -0.909915 H -2.080894 -2.753591 -0.071356 C 2.290944 -0.674826 0.000349 O 3.195727 0.215791 -0.064668 O 2.487946 -1.921246 0.064142 H -3.681793 0.252672 0.009888 charge=0 mult=1 mol=1m5caC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5caC8.log 19 Optimized geometry from 1m5caC8.log C -1.876807 0.664097 -0.000755 C 0.389207 1.088625 0.006180 C 0.768780 -0.267190 0.002849 C -0.295727 -1.149505 0.000701 H -0.138302 -2.221314 -0.001671 N -1.567040 -0.716402 -0.001451 N -0.831067 1.553551 0.005836 O -3.061742 1.021429 -0.005348 N 1.460378 2.086797 0.017756 H 1.377771 2.725995 -0.780737 H 2.373111 1.514271 -0.027351 C -2.696353 -1.661666 -0.008539 H -3.309313 -1.497008 0.878872 H -3.301834 -1.492910 -0.900333 H -2.302904 -2.676725 -0.009203 C 2.196038 -0.768206 -0.003853 O 3.117329 0.123147 -0.052048 O 2.385622 -2.007482 0.035895 H 1.425074 2.646394 0.877950 charge=0 mult=1 mol=1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmCa4.log 21 Optimized geometry from 1m5dhmCa4.log C 1.947203 0.657299 0.000084 C -0.356429 1.073008 -0.000039 C -0.660497 -0.333612 -0.000031 C 0.408383 -1.179865 -0.000026 H 0.281106 -2.256816 -0.000033 N 1.688728 -0.725232 0.000012 N 0.904935 1.522409 0.000052 O 3.140827 1.040509 0.000166 C -2.057759 -0.886785 -0.000005 H -2.028026 -1.982022 -0.000150 N -1.336548 1.993426 -0.000184 H -1.094994 2.974651 0.000184 H -2.309128 1.723169 0.000034 C 2.828107 -1.652013 -0.000185 H 3.440774 -1.489154 -0.889031 H 3.441148 -1.489042 0.888378 H 2.449869 -2.673939 -0.000039 O -2.727343 -0.431050 1.172491 H -3.561227 -0.919507 1.256586 O -2.727478 -0.430786 -1.172343 H -3.561430 -0.919127 -1.256383 charge=0 mult=1 mol=1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC8.log 21 Optimized geometry from 1m5dhmC8.log C 1.977210 0.574345 0.021809 C -0.258386 1.248358 -0.117842 C -0.725254 -0.112639 -0.127190 C 0.238781 -1.075467 -0.048282 H -0.003281 -2.129743 -0.060558 N 1.558812 -0.765589 0.043769 N 1.042899 1.553491 -0.049848 O 3.206483 0.817392 0.076606 C -2.190735 -0.448324 -0.291718 H -2.562635 -0.082155 -1.255819 N -1.129077 2.275642 -0.209698 H -0.770494 3.216633 -0.114564 H -2.112733 2.115818 -0.037167 C 2.580659 -1.818327 0.109134 H 3.213146 -1.780199 -0.780532 H 3.201858 -1.677469 0.995252 H 2.081537 -2.785202 0.163842 O -3.006413 0.219813 0.667869 H -2.651231 0.036562 1.553567 O -2.349290 -1.849825 -0.209139 H -3.244486 -2.065776 -0.511736 charge=0 mult=1 mol=1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmCgb.log 21 Optimized geometry from 1m5dhmCgb.log C -1.941613 0.661142 0.046035 C 0.360916 1.077683 -0.014175 C 0.665113 -0.326099 -0.106138 C -0.407016 -1.169676 -0.135284 H -0.282340 -2.244748 -0.205611 N -1.685771 -0.716124 -0.069264 N -0.897435 1.524821 0.061369 O -3.132725 1.042716 0.125274 C 2.059276 -0.901350 -0.079382 H 2.025347 -1.963794 -0.336749 N 1.345648 1.999168 0.026434 H 1.089729 2.977389 0.016652 H 2.290746 1.741377 -0.226358 C -2.825712 -1.642271 -0.088895 H -3.392128 -1.553958 0.840329 H -3.481823 -1.409038 -0.929602 H -2.448936 -2.659544 -0.192156 O 2.649516 -0.871997 1.217104 H 2.622160 0.033765 1.566634 O 2.862157 -0.192382 -1.014091 H 3.742792 -0.599768 -1.022170 charge=0 mult=1 mol=1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmCna.log 21 Optimized geometry from 1m5dhmCna.log C -1.981753 0.572000 0.020236 C 0.252619 1.250557 -0.117891 C 0.722150 -0.108853 -0.118019 C -0.239101 -1.073622 -0.037926 H 0.006331 -2.127214 -0.044697 N -1.560289 -0.766726 0.046771 N -1.049559 1.552884 -0.055112 O -3.211637 0.812644 0.073507 C 2.185117 -0.445120 -0.269811 H 2.570635 -0.060897 -1.223658 N 1.120469 2.280387 -0.218809 H 0.757180 3.219583 -0.122721 H 2.101830 2.128185 -0.028501 C -2.579552 -1.821760 0.114960 H -3.197094 -1.684080 1.004219 H -3.216161 -1.783215 -0.771669 H -2.077958 -2.787549 0.165537 O 2.350468 -1.848666 -0.228682 H 3.217645 -2.062083 -0.604742 O 2.895178 0.189461 0.794326 H 3.834290 0.224726 0.553776 charge=0 mult=1 mol=1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmCjb.log 21 Optimized geometry from 1m5dhmCjb.log C -1.978823 0.581173 0.034343 C 0.258750 1.249295 -0.105796 C 0.723156 -0.113531 -0.118424 C -0.245644 -1.072395 -0.062489 H -0.011129 -2.128771 -0.097633 N -1.565527 -0.760144 0.025729 N -1.041512 1.557917 -0.032698 O -3.206490 0.827424 0.107582 C 2.186089 -0.467137 -0.298535 H 2.533481 -0.147207 -1.288205 N 1.131524 2.274231 -0.205039 H 0.775164 3.215765 -0.106365 H 2.113060 2.110380 -0.023568 C -2.590113 -1.810414 0.079551 H -3.166867 -1.722241 1.002342 H -3.264988 -1.715059 -0.773374 H -2.095750 -2.780706 0.049694 O 2.438244 -1.856633 -0.260297 H 2.210226 -2.188666 0.624117 O 2.924583 0.213905 0.709546 H 3.864234 0.172962 0.470499 charge=0 mult=1 mol=1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmChb.log 21 Optimized geometry from 1m5dhmChb.log C -1.943566 0.661955 0.004145 C 0.360883 1.072957 -0.007642 C 0.662202 -0.334482 -0.026643 C -0.409129 -1.178320 -0.028066 H -0.283866 -2.255671 -0.037805 N -1.688473 -0.721192 -0.015730 N -0.899391 1.525034 0.006032 O -3.136235 1.047740 0.020253 C 2.059325 -0.895700 -0.016326 H 2.013330 -1.991913 -0.022609 N 1.343377 1.990388 -0.002939 H 1.104609 2.972136 0.016393 H 2.315145 1.717605 -0.010682 C -2.829963 -1.645456 -0.013694 H -3.427897 -1.498239 0.887887 H -3.456819 -1.464763 -0.889039 H -2.453999 -2.667919 -0.039752 O 2.813240 -0.466171 1.126512 H 2.420013 -0.864567 1.919365 O 2.755855 -0.422560 -1.150007 H 3.619509 -0.864079 -1.179996 charge=0 mult=1 mol=1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC10.log 21 Optimized geometry from 1m5dhmC10.log C 1.983482 0.564642 0.012982 C -0.244592 1.262842 -0.116937 C -0.726181 -0.091836 -0.105591 C 0.224548 -1.064280 -0.014447 H -0.035189 -2.115054 -0.007364 N 1.549539 -0.769436 0.063130 N 1.060280 1.554489 -0.064491 O 3.216170 0.794435 0.049491 C -2.193778 -0.425051 -0.264941 H -2.571390 -0.015466 -1.212320 N -1.106803 2.297507 -0.213481 H -0.739397 3.236363 -0.131266 H -2.090406 2.154756 -0.028749 C 2.558791 -1.833754 0.136587 H 3.183683 -1.818612 -0.759203 H 3.189915 -1.686833 1.014688 H 2.048065 -2.793230 0.211445 O -2.891895 0.158199 0.819204 H -3.841225 0.126628 0.619894 O -2.439132 -1.823971 -0.237441 H -2.359935 -2.171152 -1.139177 charge=0 mult=1 mol=1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC7.log 21 Optimized geometry from 1m5dhmC7.log C 1.970574 0.585486 0.037674 C -0.268665 1.245677 -0.114463 C -0.728849 -0.119352 -0.130692 C 0.244589 -1.074708 -0.076483 H 0.015214 -2.131970 -0.117837 N 1.562508 -0.757764 0.019763 N 1.030111 1.558792 -0.032794 O 3.196628 0.835663 0.121192 C -2.196100 -0.472971 -0.306350 H -2.548640 -0.156599 -1.292221 N -1.143587 2.267588 -0.216369 H -0.792426 3.211451 -0.122402 H -2.129101 2.100110 -0.061710 C 2.591131 -1.804080 0.075489 H 3.272230 -1.700770 -0.771500 H 3.160332 -1.719125 1.003276 H 2.101329 -2.776340 0.035615 O -3.018371 0.229546 0.619447 H -2.648405 0.121703 1.511476 O -2.437187 -1.864009 -0.254404 H -2.178393 -2.198680 0.620163 charge=0 mult=1 mol=1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmCa5.log 21 Optimized geometry from 1m5dhmCa5.log C -1.935538 0.665873 0.051472 C 0.368327 1.073987 -0.003232 C 0.667932 -0.331345 -0.088816 C -0.407593 -1.170962 -0.125492 H -0.286428 -2.246407 -0.199087 N -1.684743 -0.712670 -0.064882 N -0.888358 1.525998 0.068651 O -3.125303 1.051671 0.128026 C 2.063947 -0.912692 -0.071122 H 2.018670 -1.970159 -0.349283 N 1.357209 1.990870 0.031659 H 1.107144 2.970504 0.015158 H 2.301388 1.723440 -0.215709 C -2.829130 -1.633109 -0.097030 H -3.403223 -1.543898 0.827353 H -3.476613 -1.394762 -0.943007 H -2.456431 -2.652038 -0.198944 O 2.955570 -0.216480 -0.950742 H 2.581991 -0.228604 -1.847011 O 2.663216 -0.890433 1.208381 H 2.609206 0.003968 1.582538 charge=0 mult=1 mol=1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC6.log 21 Optimized geometry from 1m5dhmC6.log C 1.975938 0.570591 0.015158 C -0.254927 1.259492 -0.119548 C -0.731785 -0.098034 -0.112803 C 0.224413 -1.066077 -0.020042 H -0.028087 -2.118606 -0.014568 N 1.547589 -0.765591 0.062584 N 1.048490 1.556472 -0.060912 O 3.207465 0.805244 0.053168 C -2.202217 -0.433870 -0.281376 H -2.571437 -0.039391 -1.235391 N -1.120243 2.291003 -0.213509 H -0.757283 3.231533 -0.131143 H -2.106039 2.142617 -0.045639 C 2.561762 -1.825696 0.129127 H 3.182114 -1.805416 -0.769784 H 3.196407 -1.678004 1.004448 H 2.055665 -2.787646 0.203862 O -3.003473 0.184135 0.706602 H -2.605891 0.023062 1.577806 O -2.440922 -1.833473 -0.220509 H -2.239972 -2.227030 -1.083927 charge=0 mult=1 mol=1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmCa6.log 21 Optimized geometry from 1m5dhmCa6.log C 1.935644 0.667638 0.032795 C -0.368894 1.073493 -0.001786 C -0.666758 -0.333433 -0.066860 C 0.407518 -1.173837 -0.092645 H 0.285389 -2.250640 -0.143469 N 1.685298 -0.713875 -0.050308 N 0.888960 1.528169 0.046626 O 3.126451 1.055272 0.086886 C -2.065204 -0.904794 -0.048267 H -2.009400 -1.989650 -0.212726 N -1.357807 1.985250 0.026478 H -1.119698 2.967424 0.006119 H -2.315178 1.707215 -0.137188 C 2.829624 -1.634647 -0.066907 H 3.472878 -1.415658 -0.921310 H 3.409084 -1.525107 0.851979 H 2.456735 -2.655720 -0.143998 O -2.743303 -0.633860 1.172704 H -2.246144 -1.051543 1.892915 O -2.925157 -0.309071 -1.009533 H -2.544331 -0.448374 -1.890329 charge=0 mult=1 mol=1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmCa9.log 21 Optimized geometry from 1m5dhmCa9.log C -1.952924 0.641116 0.009926 C 0.347442 1.101504 0.004045 C 0.683209 -0.299928 -0.000430 C -0.380134 -1.160156 -0.012498 H -0.236409 -2.234851 -0.025971 N -1.667178 -0.734310 -0.013198 N -0.923105 1.520567 0.012039 O -3.151544 1.004332 0.029583 C 2.073867 -0.899831 -0.009974 H 1.982398 -1.985758 -0.052605 N 1.284054 2.075628 -0.026105 H 0.971502 3.035769 0.034156 H 2.272994 1.907681 0.083702 C -2.785752 -1.686260 -0.024105 H -3.371966 -1.583989 0.891365 H -3.429394 -1.490024 -0.883429 H -2.384818 -2.697146 -0.091578 O 2.834157 -0.567138 -1.167522 H 2.732917 0.364564 -1.412255 O 2.813925 -0.659898 1.182406 H 2.719830 0.253524 1.489947 charge=0 mult=1 mol=1m5fC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fCb.log 18 Optimized geometry from 1m5fCb.log C -1.533344 0.762873 0.000179 C 0.798538 0.920499 -0.000004 C 0.941524 -0.520479 0.000025 C -0.231047 -1.251028 0.000014 H -0.217338 -2.336356 -0.000026 N -1.431821 -0.660910 0.000024 N -0.403949 1.506740 0.000034 O -2.676061 1.257999 -0.000090 N 1.884193 1.700798 -0.000055 H 1.778078 2.706749 -0.000050 H 2.804823 1.276827 -0.000037 C -2.676220 -1.444209 -0.000038 H -3.261184 -1.204881 0.889447 H -3.261280 -1.204589 -0.889379 H -2.422476 -2.503664 -0.000227 C 2.196526 -1.236701 -0.000007 H 2.108646 -2.336802 -0.000108 O 3.320550 -0.709174 0.000006 charge=0 mult=1 mol=1m5fC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fCa_b.log 18 Optimized geometry from 1m5fCa_b.log C 1.595687 0.609938 0.002386 C -0.664576 1.220370 -0.001790 C -1.085403 -0.163223 -0.000075 C -0.073594 -1.105741 -0.002533 H -0.303852 -2.165383 -0.002846 N 1.219094 -0.764608 -0.004744 N 0.631600 1.556784 0.000151 O 2.812813 0.873587 0.009900 N -1.544334 2.233747 -0.005656 H -1.192985 3.182329 -0.005354 H -2.543644 2.094854 -0.005928 C 2.285222 -1.776727 -0.005155 H 2.925307 -1.631755 -0.876530 H 2.884127 -1.679091 0.901810 H 1.826387 -2.763617 -0.043192 C -2.468513 -0.612404 0.003446 H -3.248243 0.166029 0.004962 O -2.815882 -1.800850 0.005243 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_181.log 40 Optimized geometry from 1m5fC_1m5hpmC_181.log C -1.968911 -2.048392 0.181353 C 0.331711 -2.286030 0.564673 C 0.656814 -1.597229 -0.658053 C -0.405289 -1.142430 -1.387352 H -0.263174 -0.601042 -2.316206 N -1.688995 -1.346622 -1.005365 N -0.940011 -2.493997 0.937430 O -3.168161 -2.245945 0.486935 N 1.285839 -2.754344 1.386742 H 1.013763 -3.283108 2.203903 H 2.260120 -2.695969 1.127435 C -2.811850 -0.834366 -1.801522 H -3.469609 -0.239071 -1.168594 H -2.416181 -0.210259 -2.602057 H -3.377249 -1.666277 -2.227951 C 2.040696 -1.312127 -1.181596 H 2.002159 -1.126810 -2.262147 O 2.899398 -2.388805 -0.881192 C -1.858941 2.132276 -0.175854 C 0.449576 2.280962 -0.558041 C 0.746870 1.569244 0.658330 C -0.332294 1.156754 1.387703 H -0.210823 0.603357 2.312345 N -1.606577 1.421269 1.011548 N -0.812961 2.542191 -0.928815 O -3.049740 2.371323 -0.484759 C 2.117855 1.215576 1.172932 H 2.077384 1.028304 2.253196 N 1.421216 2.719258 -1.376121 H 2.392483 2.619839 -1.117738 H 1.169229 3.266963 -2.187289 C -2.749092 0.946146 1.803156 H -3.417534 0.362401 1.170592 H -2.376375 0.320315 2.613180 H -3.296079 1.796768 2.216199 O 3.027474 2.249583 0.871809 H 3.874139 2.043843 1.298844 O 2.612262 -0.053672 0.725077 O 2.601113 -0.067280 -0.742474 H 3.746536 -2.237485 -1.329191 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_20.log 40 Optimized geometry from 1m5fC_1m5hpmC_20.log C 2.001204 -1.705215 -0.129332 C 0.161564 -1.108423 -1.446720 C -0.764150 -1.630490 -0.476552 C -0.215715 -2.130199 0.669623 H -0.832269 -2.511561 1.475590 N 1.124357 -2.177402 0.864990 N 1.484509 -1.190853 -1.271137 O 3.233510 -1.787028 0.076004 N -0.268607 -0.527627 -2.584369 H 0.404957 -0.018039 -3.141790 H -1.247140 -0.314067 -2.711659 C 1.690741 -2.633388 2.139532 H 2.265885 -1.825971 2.597129 H 0.875045 -2.923247 2.801144 H 2.348246 -3.488591 1.971368 C -2.254374 -1.609670 -0.625467 H -2.732874 -2.115758 0.218846 O -2.628463 -2.169570 -1.857012 C 2.001255 1.705166 0.129324 C 0.161605 1.108408 1.446714 C -0.764099 1.630506 0.476555 C -0.215657 2.130207 -0.669620 H -0.832204 2.511590 -1.475582 N 1.124415 2.177378 -0.864992 N 1.484552 1.190806 1.271127 O 3.233563 1.786952 -0.076014 C -2.254325 1.609723 0.625474 H -2.732811 2.115830 -0.218836 N -0.268574 0.527622 2.584370 H 0.404977 0.017968 3.141747 H -1.247107 0.314046 2.711634 C 1.690807 2.633371 -2.139528 H 2.265929 1.825948 -2.597141 H 0.875115 2.923261 -2.801132 H 2.348332 3.488555 -1.971352 O -2.628393 2.169637 1.857022 H -3.589038 2.310543 1.853206 O -2.804080 0.256451 0.682926 O -2.804092 -0.256375 -0.682917 H -3.589111 -2.310460 -1.853188 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_231.log 40 Optimized geometry from 1m5fC_1m5hpmC_231.log C 2.043845 1.965362 0.201378 C -0.251654 2.256446 0.576052 C -0.587143 1.590254 -0.656470 C 0.467214 1.121806 -1.388856 H 0.316242 0.600151 -2.327793 N 1.753012 1.283425 -0.994831 N 1.022728 2.427655 0.958110 O 3.246066 2.130554 0.513428 N -1.198709 2.744682 1.393921 H -0.921357 3.242099 2.228695 H -2.175212 2.682723 1.144509 C 2.867897 0.758077 -1.793438 H 2.461988 0.152940 -2.603361 H 3.451999 1.583559 -2.207072 H 3.510528 0.141278 -1.165749 C -1.979888 1.358474 -1.194662 H -1.927637 1.176654 -2.276054 O -2.883610 2.417826 -0.909598 C 1.771380 -2.176384 -0.179445 C -0.540756 -2.254640 -0.562327 C -0.816352 -1.537297 0.655884 C 0.274292 -1.164683 1.389558 H 0.168862 -0.609256 2.314904 N 1.539717 -1.471255 1.015780 N 0.713636 -2.550616 -0.934496 O 2.954799 -2.443922 -0.492809 C -2.175383 -1.134038 1.164163 H -2.133361 -0.943206 2.243875 N -1.524655 -2.665121 -1.379549 H -1.288534 -3.207175 -2.199189 H -2.492843 -2.523002 -1.130089 C 2.696585 -1.034035 1.808815 H 3.363251 -0.433885 1.189614 H 2.339666 -0.436337 2.646588 H 3.240932 -1.903690 2.183347 O -3.119931 -2.135337 0.862038 H -3.963094 -1.893600 1.276911 O -2.622273 0.151480 0.709994 O -2.600396 0.160069 -0.759182 H -2.508998 3.247952 -1.246555 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_5.log 40 Optimized geometry from 1m5fC_1m5hpmC_5.log C -2.019131 1.675656 0.520790 C -0.233829 0.679309 1.651307 C 0.732276 1.423981 0.893355 C 0.232044 2.247977 -0.074108 H 0.876532 2.832319 -0.717694 N -1.101560 2.382759 -0.276885 N -1.548057 0.851660 1.488574 O -3.242405 1.838736 0.310138 N 0.156043 -0.211565 2.595483 H 1.090957 -0.594937 2.561278 H -0.558672 -0.831474 2.956908 C -1.621434 3.198706 -1.381088 H -2.169850 2.566653 -2.083038 H -2.294514 3.965306 -0.992732 H -0.783020 3.672107 -1.891123 C 2.206139 1.294457 1.156110 H 2.404309 1.221965 2.234625 O 2.893835 2.377681 0.589147 C -2.019143 -1.675644 -0.520792 C -0.233835 -0.679306 -1.651305 C 0.732265 -1.423986 -0.893355 C 0.232028 -2.247975 0.074111 H 0.876512 -2.832320 0.717699 N -1.101577 -2.382746 0.276890 N -1.548064 -0.851648 -1.488572 O -3.242418 -1.838725 -0.310146 C 2.206128 -1.294475 -1.156113 H 2.404298 -1.221983 -2.234628 N 0.156045 0.211567 -2.595479 H -0.558666 0.831479 -2.956906 H 1.090961 0.594935 -2.561268 C -1.621457 -3.198693 1.381091 H -2.169931 -2.566648 2.083004 H -2.294488 -3.965333 0.992727 H -0.783042 -3.672044 1.891169 O 2.893817 -2.377702 -0.589149 H 3.816350 -2.340246 -0.887081 O 2.760696 -0.031088 -0.733144 O 2.760697 0.031068 0.733140 H 3.816368 2.340219 0.887079 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_146.log 40 Optimized geometry from 1m5fC_1m5hpmC_146.log C 2.010174 -1.695524 0.473420 C 0.275633 -0.697692 1.681378 C -0.725210 -1.398828 0.926522 C -0.266391 -2.206954 -0.074547 H -0.939644 -2.761651 -0.714919 N 1.058002 -2.366828 -0.314657 N 1.581036 -0.888060 1.472946 O 3.224343 -1.876696 0.226537 N -0.061888 0.164605 2.670306 H -0.990312 0.562863 2.701688 H 0.681475 0.744348 3.040395 C 1.531898 -3.183894 -1.438387 H 0.668194 -3.592215 -1.962215 H 2.118470 -2.566714 -2.122201 H 2.157519 -3.998602 -1.068389 C -2.191815 -1.239554 1.211538 H -2.373470 -1.114863 2.287498 O -2.900283 -2.342476 0.708805 C 2.010176 1.695522 -0.473419 C 0.275634 0.697692 -1.681377 C -0.725210 1.398830 -0.926521 C -0.266389 2.206956 0.074545 H -0.939641 2.761655 0.714918 N 1.058004 2.366832 0.314653 N 1.581037 0.888059 -1.472946 O 3.224344 1.876689 -0.226535 C -2.191814 1.239556 -1.211538 H -2.373469 1.114865 -2.287498 N -0.061888 -0.164607 -2.670303 H 0.681474 -0.744348 -3.040396 H -0.990313 -0.562863 -2.701687 C 1.531901 3.183895 1.438385 H 2.118449 2.566707 2.122212 H 2.157546 3.998586 1.068390 H 0.668199 3.592241 1.962195 O -2.900280 2.342478 -0.708805 H -3.821615 2.270155 -1.004330 O -2.742367 -0.005304 -0.733361 O -2.742368 0.005306 0.733361 H -3.821615 -2.270158 1.004338 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_177.log 40 Optimized geometry from 1m5fC_1m5hpmC_177.log C 0.489961 2.682696 -0.124977 C 2.309400 1.290573 -0.616365 C 2.121693 0.537698 0.595558 C 1.077166 0.922096 1.386306 H 0.837611 0.394674 2.302794 N 0.281325 1.972661 1.073736 N 1.521786 2.327506 -0.929223 O -0.281665 3.629430 -0.397724 N 3.281952 0.967121 -1.488008 H 3.974500 0.270145 -1.251785 H 3.422788 1.543316 -2.306614 C -0.875861 2.317400 1.910089 H -1.803909 2.084583 1.384164 H -0.826228 1.735216 2.829781 H -0.855130 3.381371 2.149249 C 2.879143 -0.701182 0.963479 H 2.655023 -0.997244 1.992963 O 4.254627 -0.548749 0.747312 C -3.397732 -0.177737 0.159678 C -1.909714 -1.973189 0.356841 C -0.965442 -1.345845 -0.526740 C -1.337642 -0.145145 -1.058230 H -0.694800 0.398245 -1.741725 N -2.535116 0.424839 -0.773361 N -3.063270 -1.381511 0.686583 O -4.458936 0.416999 0.458310 C 0.379832 -1.915504 -0.869006 H 0.946692 -1.215699 -1.486039 N -1.652728 -3.176807 0.902988 H -2.363858 -3.620487 1.468583 H -0.855090 -3.722954 0.610015 C -2.929006 1.712019 -1.361166 H -2.148547 2.037469 -2.047279 H -3.868947 1.593340 -1.904127 H -3.062081 2.457883 -0.576156 O 0.226567 -3.160072 -1.519269 H 1.095063 -3.439052 -1.850656 O 1.108165 -2.093864 0.365036 O 2.518139 -1.839648 0.104837 H 4.723319 -1.293493 1.157011 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_194.log 40 Optimized geometry from 1m5fC_1m5hpmC_194.log C 1.603542 2.547008 -0.405594 C 2.824069 0.564386 -0.660406 C 2.346372 0.053027 0.597859 C 1.506768 0.870053 1.298790 H 1.076935 0.564532 2.245883 N 1.159721 2.101287 0.853930 N 2.451936 1.766764 -1.118355 O 1.203026 3.660473 -0.815872 N 3.648925 -0.164079 -1.433522 H 4.003651 0.236903 -2.291266 H 4.044933 -1.028572 -1.091022 C 0.232221 2.946562 1.616223 H -0.062309 2.413070 2.519518 H 0.721785 3.883719 1.889827 H -0.650461 3.169072 1.016090 C 2.578629 -1.339516 1.099374 H 2.230822 -1.441833 2.132185 O 3.919835 -1.718688 0.955551 C -3.805520 0.323094 0.175565 C -2.588307 -1.675937 0.118525 C -1.439472 -1.012725 -0.437444 C -1.561531 0.328829 -0.663072 H -0.753414 0.910184 -1.092147 N -2.702051 1.002223 -0.377127 N -3.712881 -1.009169 0.405897 O -4.839639 0.981459 0.430442 C -0.137928 -1.688191 -0.748177 H 0.550324 -0.995575 -1.236155 N -2.565333 -2.995029 0.382699 H -3.406575 -3.444489 0.717903 H -1.786556 -3.568322 0.090073 C -2.830544 2.438183 -0.659756 H -1.894011 2.797385 -1.084624 H -3.642318 2.603910 -1.370921 H -3.048469 2.981174 0.261417 O -0.350005 -2.828888 -1.552854 H 0.512447 -3.148231 -1.861899 O 0.430977 -2.061580 0.521667 O 1.848910 -2.335932 0.302922 H 4.066374 -2.550298 1.434323 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_15.log 40 Optimized geometry from 1m5fC_1m5hpmC_15.log C 3.768965 1.717336 -0.013030 C 1.942288 0.584212 0.914070 C 2.271112 -0.626684 0.204902 C 3.395783 -0.585332 -0.568123 H 3.752379 -1.449818 -1.114761 N 4.145140 0.539470 -0.685875 N 2.674405 1.698905 0.782107 O 4.471903 2.742464 -0.172060 N 0.897829 0.633178 1.758548 H 0.222484 -0.119918 1.844636 H 0.680596 1.514035 2.204699 C 5.361165 0.561103 -1.509120 H 5.267228 1.312926 -2.294914 H 6.225718 0.801457 -0.887020 H 5.497201 -0.421828 -1.958989 C 1.436338 -1.879429 0.342936 H 1.267776 -2.141836 1.390644 O 1.975390 -3.029053 -0.258168 C -3.720590 1.476014 -0.963729 C -3.015789 -0.754887 -1.020166 C -2.438114 -0.660759 0.292980 C -2.542722 0.553472 0.908371 H -2.150528 0.728225 1.901344 N -3.154308 1.609706 0.315634 N -3.631866 0.282645 -1.597677 O -4.284419 2.471604 -1.475429 C -1.802238 -1.844753 0.976634 H -2.520551 -2.665574 1.113491 N -2.983796 -1.912217 -1.713629 H -2.351995 -2.651880 -1.439044 H -3.321700 -1.904694 -2.667027 C -3.248786 2.908784 0.994442 H -2.786898 3.682726 0.378929 H -4.296544 3.165139 1.164586 H -2.728321 2.841965 1.949111 O -1.251304 -1.436657 2.201127 H -0.979908 -2.225849 2.696051 O -0.824280 -2.506291 0.156014 O 0.180765 -1.519221 -0.255845 H 2.002331 -2.904122 -1.221613 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_148.log 40 Optimized geometry from 1m5fC_1m5hpmC_148.log C 3.816693 1.646671 0.051962 C 2.012409 0.508639 1.016347 C 2.248088 -0.650850 0.197626 C 3.271257 -0.562564 -0.702739 H 3.515607 -1.378730 -1.370539 N 4.042373 0.547905 -0.800384 N 2.790994 1.596110 0.933852 O 4.578150 2.637174 -0.042099 N 1.011361 0.535242 1.915408 H 0.277138 -0.166523 1.937391 H 0.849764 1.396340 2.420433 C 5.141160 0.630686 -1.771495 H 5.170997 -0.293566 -2.347465 H 4.976099 1.475306 -2.443093 H 6.090461 0.768823 -1.250385 C 1.403131 -1.887364 0.314612 H 1.207292 -2.161696 1.355626 O 1.991984 -2.961679 -0.374206 C -3.678516 1.527316 -0.956692 C -3.040291 -0.722939 -1.005250 C -2.439168 -0.634804 0.297802 C -2.490552 0.588180 0.901489 H -2.069216 0.761324 1.882826 N -3.081266 1.656776 0.308675 N -3.636693 0.326498 -1.581339 O -4.225340 2.533724 -1.465847 C -1.821717 -1.831870 0.974026 H -2.552754 -2.641286 1.110013 N -3.050570 -1.886307 -1.689628 H -2.429487 -2.637671 -1.422447 H -3.400629 -1.875329 -2.638666 C -3.130265 2.963562 0.977298 H -4.168110 3.248279 1.162554 H -2.595083 2.891575 1.923385 H -2.659924 3.720661 0.347356 O -1.258116 -1.442108 2.198591 H -1.005884 -2.239919 2.689491 O -0.859374 -2.499200 0.138217 O 0.144139 -1.514722 -0.282518 H 1.535421 -3.774641 -0.109578 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_161.log 40 Optimized geometry from 1m5fC_1m5hpmC_161.log C 2.382654 -1.337704 0.422059 C 0.407781 -1.065637 1.645341 C -0.374558 -1.693825 0.619676 C 0.295968 -2.042495 -0.518625 H -0.210744 -2.485599 -1.365757 N 1.632300 -1.861156 -0.647514 N 1.736203 -0.945158 1.545405 O 3.624551 -1.248312 0.289778 N -0.158832 -0.612016 2.788615 H 0.428418 -0.055130 3.396467 H -1.147128 -0.404266 2.818036 C 2.321485 -2.151618 -1.911527 H 2.829041 -1.252967 -2.266124 H 3.058811 -2.943792 -1.765763 H 1.582689 -2.469364 -2.646615 C -1.856987 -1.908000 0.735368 H -2.186061 -1.914267 1.781086 O -2.203564 -3.111549 0.093618 C 1.300898 2.365434 0.438979 C -1.013444 1.995957 0.487927 C -0.983550 1.335578 -0.792143 C 0.241448 1.250725 -1.392167 H 0.368391 0.768406 -2.355434 N 1.363327 1.755437 -0.826777 N 0.100094 2.490824 1.047300 O 2.365251 2.791734 0.945944 C -2.155417 0.714768 -1.506440 H -1.935524 0.628400 -2.578273 N -2.158427 2.158707 1.171460 H -2.134898 2.618271 2.071062 H -3.033756 1.820969 0.797976 C 2.669883 1.642348 -1.487133 H 3.349992 1.056653 -0.867685 H 2.532920 1.151546 -2.449906 H 3.091463 2.637730 -1.641695 O -3.317977 1.478106 -1.283814 H -4.031045 1.117973 -1.834427 O -2.378634 -0.669491 -1.199665 O -2.644002 -0.807732 0.236761 H -3.147196 -3.276278 0.248774 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_100.log 40 Optimized geometry from 1m5fC_1m5hpmC_100.log C -3.126312 1.753930 -0.579876 C -3.017134 -0.571844 -0.808984 C -2.483683 -0.729695 0.514639 C -2.294614 0.419310 1.227143 H -1.875463 0.408956 2.224654 N -2.621921 1.637606 0.727609 N -3.335943 0.628982 -1.305122 O -3.366087 2.899732 -1.026806 N -3.236686 -1.634550 -1.612331 H -3.545097 -1.464103 -2.560341 H -2.901613 -2.559756 -1.386174 C -2.290335 2.868576 1.457500 H -3.182034 3.487347 1.569121 H -1.904252 2.599813 2.440221 H -1.532349 3.431004 0.906901 C -2.060673 -2.068774 1.054042 H -2.788461 -2.856788 0.818771 O -1.852729 -1.979415 2.439893 C 4.071548 1.190046 0.143401 C 1.789700 0.856458 -0.258331 C 1.989569 -0.555037 -0.474736 C 3.272895 -1.010154 -0.371805 H 3.516866 -2.057288 -0.513347 N 4.305804 -0.181510 -0.085363 N 2.809897 1.671187 0.038555 O 5.049833 1.915941 0.432313 C 0.869774 -1.520338 -0.730453 H 1.241726 -2.517137 -0.989380 N 0.564386 1.401748 -0.338548 H 0.446273 2.394876 -0.191704 H -0.218298 0.855732 -0.669125 C 5.681327 -0.683772 0.028773 H 6.323344 -0.174919 -0.692651 H 6.059704 -0.499390 1.036061 H 5.682154 -1.754766 -0.171757 O 0.027822 -1.023830 -1.745136 H -0.646595 -1.692237 -1.942018 O 0.191005 -1.608164 0.537243 O -0.895476 -2.589426 0.381873 H -1.721985 -2.876524 2.784252 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_108.log 40 Optimized geometry from 1m5fC_1m5hpmC_108.log C -3.783055 0.364416 0.181490 C -2.606215 -1.658770 0.128837 C -1.442026 -1.020510 -0.423945 C -1.542316 0.320666 -0.664340 H -0.725754 0.882478 -1.103258 N -2.670018 1.017455 -0.383335 N -3.715915 -0.968574 0.417124 O -4.802756 1.044326 0.438075 N -2.609647 -2.979430 0.392005 H -3.471464 -3.414257 0.693299 H -1.865933 -3.567367 0.041652 C -2.772788 2.452752 -0.678786 H -3.578541 2.626421 -1.395029 H -2.986188 3.006479 0.236997 H -1.828447 2.792967 -1.101939 C -0.147647 -1.723146 -0.732798 H 0.527727 -1.048556 -1.265594 O -0.305612 -2.936368 -1.457844 C 1.609012 2.541686 -0.410013 C 2.812106 0.549315 -0.671687 C 2.339952 0.043307 0.590802 C 1.511763 0.867326 1.296967 H 1.088032 0.566803 2.248421 N 1.170329 2.100470 0.852981 N 2.445528 1.753913 -1.128384 O 1.215188 3.658389 -0.818083 C 2.573458 -1.347297 1.096690 H 2.226798 -1.446591 2.130190 N 3.627238 -0.185190 -1.449124 H 4.017602 -1.053456 -1.109843 H 3.978051 0.211677 -2.310369 C 0.258985 2.955554 1.623705 H 0.761066 3.887245 1.893421 H -0.626976 3.187880 1.032208 H -0.033143 2.424823 2.529428 O 3.915008 -1.725506 0.952582 H 4.062794 -2.555938 1.433092 O 1.847273 -2.347196 0.302291 O 0.427868 -2.071942 0.519873 H -0.521349 -2.716507 -2.378230 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_224.log 40 Optimized geometry from 1m5fC_1m5hpmC_224.log C 4.071519 1.193181 0.153992 C 1.786739 0.869709 -0.239139 C 1.982441 -0.539299 -0.475498 C 3.264952 -0.998911 -0.383139 H 3.505434 -2.045082 -0.537177 N 4.301141 -0.176235 -0.091559 N 2.810518 1.678707 0.061007 O 5.053143 1.913243 0.446234 N 0.560928 1.416823 -0.300801 H -0.220576 0.876703 -0.644473 H 0.446107 2.409310 -0.147253 C 5.675067 -0.684305 0.015984 H 6.318058 -0.172068 -0.702154 H 6.055633 -0.509449 1.024173 H 5.671659 -1.753678 -0.192884 C 0.857979 -1.499431 -0.730484 H 1.224541 -2.493547 -1.007637 O 0.003636 -0.986104 -1.725957 C -3.123994 1.737022 -0.598031 C -2.969744 -0.584987 -0.831131 C -2.482607 -0.741796 0.509388 C -2.333078 0.407725 1.231505 H -1.945785 0.400024 2.241780 N -2.657454 1.622921 0.723481 N -3.295306 0.610312 -1.332392 O -3.368001 2.879805 -1.048524 C -2.054635 -2.076575 1.056920 H -2.776600 -2.870443 0.823375 N -3.075933 -1.640954 -1.671909 H -3.531381 -1.490791 -2.562935 H -3.006958 -2.593577 -1.344024 C -2.361774 2.856315 1.464310 H -2.000907 2.590660 2.457415 H -1.594074 3.426799 0.935640 H -3.262784 3.465464 1.550955 O -1.854027 -1.979120 2.442989 H -1.726951 -2.874236 2.793837 O -0.883805 -2.593082 0.392386 O 0.197143 -1.605490 0.545505 H -0.724580 -1.613004 -1.872560 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_79.log 40 Optimized geometry from 1m5fC_1m5hpmC_79.log C 4.167523 1.211560 0.173493 C 1.860758 0.904454 -0.083369 C 2.036310 -0.495467 -0.377099 C 3.319957 -0.959913 -0.381235 H 3.546771 -1.998964 -0.592283 N 4.375139 -0.149694 -0.125323 N 2.904265 1.701903 0.178623 O 5.168962 1.920823 0.421865 N 0.635480 1.455973 -0.051407 H -0.177600 0.924502 -0.327127 H 0.533483 2.441984 0.146729 C 5.752581 -0.659199 -0.152122 H 6.222992 -0.511933 0.821863 H 5.727928 -1.722543 -0.388608 H 6.330705 -0.128412 -0.911122 C 0.900366 -1.437370 -0.646837 H 1.259756 -2.433917 -0.924357 O 0.070746 -0.906504 -1.653760 C -3.234984 1.655391 -0.703515 C -2.930445 -0.654612 -0.897836 C -2.509580 -0.769419 0.469037 C -2.481825 0.391163 1.188038 H -2.162689 0.413517 2.221660 N -2.853531 1.579075 0.648060 N -3.290110 0.514518 -1.434246 O -3.517216 2.777615 -1.181930 C -2.046514 -2.075323 1.055445 H -2.730479 -2.899960 0.811815 N -2.933006 -1.727054 -1.726027 H -2.833562 -2.669156 -1.375034 H -3.354196 -1.615855 -2.639538 C -2.727600 2.829262 1.408850 H -3.674348 3.370990 1.388773 H -2.466839 2.588961 2.439010 H -1.947242 3.453900 0.967276 O -1.894260 -1.947510 2.444766 H -1.754705 -2.832437 2.816426 O -0.839049 -2.561036 0.436577 O 0.212007 -1.546166 0.613472 H -0.636425 -1.544663 -1.848264 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_229.log 40 Optimized geometry from 1m5fC_1m5hpmC_229.log C 1.594884 2.523074 -0.451189 C 2.683013 0.470736 -0.750633 C 2.301767 0.023767 0.563368 C 1.572244 0.903600 1.310347 H 1.223237 0.650190 2.305053 N 1.245741 2.137856 0.857283 N 2.332512 1.678056 -1.212052 O 1.216875 3.644500 -0.860492 N 3.393926 -0.321821 -1.572040 H 3.677769 0.032178 -2.475489 H 3.769220 -1.201896 -1.247431 C 0.436386 3.055921 1.669382 H 0.276659 2.605502 2.648887 H 0.960676 4.006224 1.784685 H -0.525654 3.234117 1.186513 C 2.552091 -1.352186 1.100827 H 2.235610 -1.421492 2.146466 O 3.892467 -1.727192 0.930018 C -3.696585 0.487571 0.174556 C -2.658926 -1.611555 0.147522 C -1.456466 -1.060679 -0.415891 C -1.468513 0.280512 -0.676125 H -0.615425 0.777022 -1.122619 N -2.543741 1.056508 -0.401455 N -3.720563 -0.844435 0.424506 O -4.665570 1.239670 0.426983 C -0.196273 -1.837760 -0.690209 H 0.489266 -1.238609 -1.295190 N -2.750283 -2.925344 0.429062 H -3.638811 -3.296507 0.738166 H -2.047881 -3.562941 0.078184 C -2.543758 2.494255 -0.703544 H -2.744084 3.062945 0.205831 H -1.567679 2.770015 -1.101425 H -3.317927 2.718846 -1.440319 O -0.410206 -3.104266 -1.299858 H -0.632005 -2.963374 -2.234356 O 0.398305 -2.092053 0.576630 O 1.815284 -2.380569 0.357247 H 4.057452 -2.542216 1.431210 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_172.log 40 Optimized geometry from 1m5fC_1m5hpmC_172.log C -5.537962 0.546133 0.373181 C -3.510919 -0.432290 1.016468 C -2.924183 -0.172389 -0.272910 C -3.726540 0.443927 -1.190867 H -3.375586 0.674581 -2.190555 N -5.004103 0.793581 -0.906594 N -4.767533 -0.069223 1.301390 O -6.716647 0.900786 0.601974 N -2.815143 -1.044659 1.990306 H -3.269130 -1.239458 2.872005 H -1.885116 -1.400823 1.828453 C -5.867496 1.423184 -1.914462 H -6.178352 2.412877 -1.574349 H -5.308798 1.513345 -2.845301 H -6.753326 0.806356 -2.076473 C -1.515373 -0.528812 -0.644831 H -1.299427 -0.260519 -1.683647 O -1.287330 -1.903457 -0.426490 C 5.541323 0.355032 -0.533801 C 3.558589 -0.880019 -0.692507 C 2.934177 -0.093224 0.339280 C 3.688133 0.909554 0.878688 H 3.298742 1.558753 1.655171 N 4.957821 1.148728 0.473429 N 4.814873 -0.643626 -1.090465 O 6.719438 0.605399 -0.875021 C 1.520752 -0.284305 0.803417 H 1.294643 0.351307 1.665369 N 2.893889 -1.874607 -1.307453 H 1.988206 -2.174121 -0.973780 H 3.379564 -2.438806 -1.991579 C 5.752711 2.237120 1.055334 H 6.043120 2.941054 0.273158 H 5.148837 2.749547 1.803312 H 6.651852 1.833658 1.524906 O 1.294341 -1.642281 1.106495 H 0.385003 -1.738129 1.431655 O 0.699921 0.159841 -0.295248 O -0.679040 0.281840 0.203305 H -0.403575 -2.121454 -0.764696 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_298.log 40 Optimized geometry from 1m5fC_1m5hpmC_298.log C 5.516753 0.440956 -0.437162 C 3.568108 -0.827454 -0.717092 C 2.916839 -0.150144 0.374166 C 3.644607 0.816431 1.008404 H 3.234716 1.386150 1.834875 N 4.912371 1.117354 0.641237 N 4.819896 -0.524680 -1.083475 O 6.684555 0.760315 -0.755545 N 2.931600 -1.781161 -1.421065 H 2.044804 -2.145567 -1.100219 H 3.439917 -2.280620 -2.138211 C 5.676847 2.161276 1.336068 H 5.916792 2.970825 0.643847 H 5.071906 2.547077 2.155951 H 6.603745 1.741978 1.731065 C 1.496625 -0.391506 0.792466 H 1.264729 0.119415 1.732956 O 1.242977 -1.774399 0.899891 C -5.516753 0.440957 0.437161 C -3.568110 -0.827456 0.717091 C -2.916840 -0.150146 -0.374167 C -3.644606 0.816429 -1.008405 H -3.234714 1.386147 -1.834876 N -4.912371 1.117353 -0.641239 N -4.819898 -0.524681 1.083474 O -6.684553 0.760320 0.755545 C -1.496626 -0.391509 -0.792465 H -1.264728 0.119414 -1.732955 N -2.931604 -1.781165 1.421064 H -2.044807 -2.145570 1.100221 H -3.439920 -2.280620 2.138213 C -5.676842 2.161280 -1.336066 H -6.603747 1.741990 -1.731057 H -5.916777 2.970832 -0.643845 H -5.071903 2.547074 -2.155954 O -1.242976 -1.774401 -0.899890 H -0.317278 -1.892368 -1.168360 O -0.696179 0.210980 0.241823 O 0.696178 0.210981 -0.241821 H 0.317277 -1.892367 1.168358 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_1.log 40 Optimized geometry from 1m5fC_1m5hpmC_1.log C 5.554953 0.106891 -0.420869 C 3.499082 -1.003395 -0.563973 C 2.921256 -0.157221 0.448462 C 3.732506 0.812320 0.966250 H 3.381001 1.500845 1.726483 N 5.016048 0.963453 0.560321 N 4.769498 -0.856076 -0.959262 O 6.749375 0.270300 -0.757242 N 2.775799 -1.966365 -1.162667 H 3.226990 -2.575944 -1.831011 H 1.851521 -2.201009 -0.829161 C 5.882744 2.002186 1.131669 H 6.734951 1.540422 1.634272 H 6.246721 2.658197 0.338946 H 5.306478 2.583134 1.851035 C 1.502788 -0.268748 0.922340 H 1.311212 0.397170 1.769944 O 1.210481 -1.605926 1.258978 C -5.522863 0.829496 0.006687 C -3.338666 1.264253 -0.709591 C -2.906449 -0.060955 -0.356642 C -3.852015 -0.880990 0.189990 H -3.625468 -1.897398 0.484169 N -5.129655 -0.470109 0.379289 N -4.601676 1.666800 -0.527987 O -6.716087 1.163823 0.187244 C -1.498370 -0.532444 -0.597230 H -1.161380 -0.324145 -1.619636 N -2.484031 2.146039 -1.265807 H -2.804798 3.089625 -1.437172 H -1.487995 1.979895 -1.261338 C -6.137068 -1.367639 0.959551 H -6.545425 -0.925785 1.870325 H -6.947453 -1.530119 0.246199 H -5.662341 -2.319442 1.196763 O -1.385640 -1.901397 -0.310251 H -0.516548 -2.202271 -0.617082 O -0.690969 0.267563 0.289942 O 0.700913 0.183441 -0.186159 H 0.298703 -1.644312 1.590098 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_85.log 40 Optimized geometry from 1m5fC_1m5hpmC_85.log C -5.523884 0.807832 0.008863 C -3.342215 1.296861 -0.680896 C -2.894063 -0.033703 -0.372165 C -3.828686 -0.881974 0.149596 H -3.587995 -1.903030 0.414738 N -5.111831 -0.494779 0.349687 N -4.612754 1.673710 -0.497072 O -6.723008 1.118998 0.191838 N -2.495791 2.212369 -1.193883 H -2.829207 3.158351 -1.323546 H -1.497381 2.060675 -1.186634 C -6.103284 -1.420300 0.913219 H -6.515538 -1.004892 1.834631 H -6.913703 -1.580172 0.199325 H -5.612817 -2.369445 1.128063 C -1.480393 -0.480335 -0.623730 H -1.138816 -0.223408 -1.633527 O -1.356891 -1.860490 -0.399990 C 5.533910 0.108798 -0.441357 C 3.499497 -1.047465 -0.514315 C 2.920838 -0.181690 0.480803 C 3.726014 0.809701 0.966475 H 3.373774 1.511809 1.713947 N 5.002402 0.968113 0.541778 N 4.758730 -0.884828 -0.936945 O 6.713235 0.295370 -0.816323 C 1.500217 -0.278719 0.951519 H 1.314299 0.381269 1.805062 N 2.787214 -2.044877 -1.070273 H 3.250555 -2.675789 -1.710133 H 1.890853 -2.308409 -0.684253 C 5.858513 2.038494 1.069654 H 6.757043 1.609624 1.516783 H 6.148376 2.713582 0.261991 H 5.303146 2.591066 1.826848 O 1.183844 -1.613992 1.272432 H 0.262976 -1.643704 1.578180 O 0.713643 0.199911 -0.157427 O -0.684011 0.283039 0.303885 H -0.474654 -2.133163 -0.695842 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_305.log 40 Optimized geometry from 1m5fC_1m5hpmC_305.log C -4.205871 -1.109641 0.437907 C -1.891365 -1.016143 0.090605 C -2.006429 0.218545 -0.643527 C -3.269952 0.714149 -0.800949 H -3.455330 1.636539 -1.340269 N -4.357686 0.082609 -0.298976 N -2.967565 -1.631375 0.599801 O -5.233152 -1.644941 0.913893 N -0.699455 -1.598794 0.296176 H 0.146874 -1.216380 -0.101274 H -0.653812 -2.461319 0.821077 C -5.710553 0.623289 -0.484969 H -5.643002 1.547449 -1.057899 H -6.327176 -0.098772 -1.023715 H -6.164835 0.826345 0.486688 C -0.843721 0.993667 -1.188078 H -1.178887 1.792501 -1.858268 O 0.053290 0.132540 -1.851887 C 3.185837 -1.754556 0.278055 C 2.172394 0.040508 1.397102 C 2.476767 0.946218 0.318839 C 3.166341 0.413236 -0.733544 H 3.437205 1.014690 -1.594668 N 3.529603 -0.890828 -0.779158 N 2.545570 -1.247697 1.355993 O 3.499090 -2.964667 0.183107 C 2.008928 2.372673 0.190059 H 2.699793 2.948164 -0.439140 N 1.510845 0.442901 2.494252 H 1.217492 1.404909 2.591355 H 1.297761 -0.231716 3.215895 C 4.239548 -1.444139 -1.938950 H 5.169571 -1.914069 -1.614516 H 3.615746 -2.190959 -2.434767 H 4.462154 -0.633781 -2.632282 O 1.868207 2.966085 1.459169 H 1.652239 3.904285 1.337971 O 0.804428 2.511550 -0.582547 O -0.230595 1.614041 -0.040584 H 0.773344 0.670703 -2.217338 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_4.log 40 Optimized geometry from 1m5fC_1m5hpmC_4.log C -2.099397 1.589881 0.553465 C -0.243166 0.669169 1.631590 C 0.671716 1.472169 0.865627 C 0.107553 2.293357 -0.067314 H 0.697556 2.938573 -0.705496 N -1.235378 2.358599 -0.246245 N -1.567231 0.777796 1.499946 O -3.333067 1.688618 0.365931 N 0.213225 -0.212529 2.554814 H 1.160992 -0.556294 2.478684 H -0.461996 -0.872548 2.921521 C -1.814917 3.159508 -1.331912 H -2.326300 2.505600 -2.041768 H -2.532356 3.875449 -0.927001 H -1.012280 3.693899 -1.839302 C 2.158562 1.423253 1.127441 H 2.349654 1.450977 2.206094 O 2.889667 2.484941 0.570985 C -1.943588 -1.760893 -0.561819 C -0.173520 -0.679022 -1.638293 C 0.803800 -1.400309 -0.872378 C 0.314528 -2.256237 0.073118 H 0.967819 -2.826023 0.720776 N -1.016406 -2.442102 0.248053 N -1.483372 -0.904493 -1.506329 O -3.163739 -1.974231 -0.381327 C 2.277590 -1.225898 -1.105196 H 2.496931 -1.150159 -2.179667 N 0.200191 0.243009 -2.558461 H -0.530572 0.843797 -2.920393 H 1.120274 0.658326 -2.499792 C -1.526121 -3.285861 1.336070 H -2.134432 -2.684507 2.014934 H -2.138748 -4.092125 0.928347 H -0.679264 -3.706450 1.877274 O 2.986464 -2.282323 -0.516547 H 3.912356 -2.220783 -0.799772 O 2.789173 0.055546 -0.679459 O 2.741722 0.149551 0.785209 H 2.853160 2.428776 -0.397625 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_155.log 40 Optimized geometry from 1m5fC_1m5hpmC_155.log C 1.999848 1.705493 -0.477124 C 0.267759 0.701649 -1.683627 C -0.735065 1.396467 -0.925309 C -0.278190 2.206958 0.074745 H -0.952827 2.757912 0.716922 N 1.045961 2.373622 0.311797 N 1.572645 0.897191 -1.476825 O 3.213544 1.890255 -0.230892 N -0.067381 -0.159950 -2.673778 H 0.678052 -0.734906 -3.047128 H -0.994265 -0.561632 -2.706247 C 1.518158 3.192873 1.434721 H 2.141465 4.008862 1.063721 H 0.653552 3.599307 1.958470 H 2.106518 2.577734 2.118858 C -2.201284 1.228244 -1.206218 H -2.385382 1.102324 -2.281689 O -2.915961 2.324672 -0.699908 C 2.014781 -1.696003 0.464701 C 0.291826 -0.690142 1.682199 C -0.716936 -1.381582 0.927857 C -0.266994 -2.190311 -0.076203 H -0.948930 -2.739354 -0.713063 N 1.055201 -2.358834 -0.322163 N 1.595029 -0.888812 1.468780 O 3.226733 -1.884520 0.212994 C -2.187981 -1.225215 1.220859 H -2.353822 -1.104503 2.300772 N -0.038141 0.171916 2.673243 H 0.709201 0.744801 3.046036 H -0.964643 0.574177 2.709115 C 1.519201 -3.178137 -1.448359 H 2.113121 -2.565995 -2.130279 H 2.134727 -4.001743 -1.081018 H 0.650518 -3.573997 -1.973497 O -2.978014 -2.285102 0.718890 H -2.674795 -3.115774 1.118171 O -2.749993 -0.008281 0.740175 O -2.742435 -0.022313 -0.729014 H -3.837404 2.247385 -0.993930 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_246.log 40 Optimized geometry from 1m5fC_1m5hpmC_246.log C -4.066947 1.183667 0.121329 C -1.794776 1.018297 -0.424056 C -1.865395 -0.416136 -0.485130 C -3.085652 -0.973628 -0.216884 H -3.234177 -2.046460 -0.226335 N -4.171783 -0.220470 0.071701 N -2.869697 1.762888 -0.132147 O -5.093759 1.843922 0.399701 N -0.649296 1.679841 -0.669057 H 0.215047 1.203473 -0.870682 H -0.625071 2.685353 -0.568559 C -5.476278 -0.837206 0.349368 H -5.369585 -1.919710 0.287297 H -5.814146 -0.557525 1.348872 H -6.210913 -0.498437 -0.383625 C -0.686736 -1.314648 -0.727320 H 0.172642 -0.808549 -1.172966 O -1.066455 -2.408402 -1.530611 C 3.066428 1.900632 -0.550767 C 3.054635 -0.439222 -0.632420 C 2.384910 -0.528499 0.639614 C 2.093515 0.655978 1.251047 H 1.571356 0.693220 2.200189 N 2.438548 1.851057 0.709483 N 3.375815 0.740325 -1.178401 O 3.318549 3.023127 -1.044976 C 1.940844 -1.813759 1.270142 H 1.495879 -1.630741 2.253636 N 3.366680 -1.545905 -1.328989 H 3.866530 -1.453656 -2.202795 H 3.245880 -2.464643 -0.927892 C 2.034119 3.112760 1.342144 H 2.911621 3.734665 1.527132 H 1.344709 3.651405 0.687874 H 1.540443 2.885673 2.286773 O 3.007372 -2.724266 1.331654 H 2.734512 -3.486388 1.867624 O 0.940199 -2.512046 0.465265 O -0.306380 -1.752836 0.593629 H -0.264815 -2.907225 -1.754389 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_168.log 40 Optimized geometry from 1m5fC_1m5hpmC_168.log C -1.803281 -1.906805 0.196789 C -0.010633 -1.101844 1.467447 C 0.947352 -1.564771 0.497339 C 0.434835 -2.172546 -0.612600 H 1.075612 -2.530875 -1.410410 N -0.897183 -2.355394 -0.782675 N -1.323082 -1.306702 1.312451 O -3.026462 -2.092734 0.005160 N 0.380380 -0.453967 2.581306 H -0.326272 -0.008668 3.152172 H 1.343167 -0.177126 2.705884 C -1.432805 -2.930279 -2.022668 H -0.603367 -3.159971 -2.690779 H -1.988481 -3.843973 -1.801629 H -2.103464 -2.215603 -2.503250 C 2.428692 -1.374442 0.609105 H 2.944457 -1.841606 -0.235860 O 2.890353 -1.859002 1.843343 C -2.179887 1.566055 -0.169894 C -0.286523 1.025041 -1.425917 C 0.588086 1.667656 -0.485509 C -0.007384 2.179604 0.632443 H 0.568487 2.650280 1.420905 N -1.348849 2.132157 0.814342 N -1.610462 1.034580 -1.282182 O -3.416068 1.570267 0.016416 C 2.071396 1.816619 -0.671466 H 2.507004 2.375912 0.159278 N 0.215618 0.414650 -2.533660 H -0.440980 -0.152072 -3.059148 H 1.155483 0.038024 -2.484919 C -1.963283 2.611777 2.058598 H -2.488925 1.791479 2.551351 H -1.177459 2.989472 2.712039 H -2.673687 3.411150 1.839480 O 2.450035 2.473553 -1.854321 H 1.904035 2.175108 -2.600326 O 2.755640 0.528890 -0.740286 O 2.822641 0.031968 0.631301 H 3.860944 -1.878724 1.823243 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_149.log 40 Optimized geometry from 1m5fC_1m5hpmC_149.log C -5.556857 0.641110 0.015635 C -3.347181 1.227436 -0.480157 C -2.907256 -0.136353 -0.366025 C -3.862787 -1.055164 -0.037205 H -3.632144 -2.107769 0.061339 N -5.156406 -0.700838 0.159393 N -4.625444 1.575242 -0.293578 O -6.765684 0.922534 0.183722 N -2.483924 2.208045 -0.815657 H -1.486420 2.055442 -0.768176 H -2.817603 3.162915 -0.813227 C -6.177400 -1.705797 0.485266 H -6.658672 -1.450011 1.430976 H -6.932265 -1.736088 -0.302993 H -5.696301 -2.679381 0.571804 C -1.491068 -0.544362 -0.668789 H -1.166470 -0.179050 -1.650484 O -1.353584 -1.938324 -0.588888 C 5.539901 0.619243 -0.162546 C 3.389422 1.235165 0.521341 C 2.923639 -0.122367 0.445298 C 3.834019 -1.053818 0.034795 H 3.579562 -2.102186 -0.051090 N 5.109766 -0.716738 -0.274517 N 4.652570 1.565202 0.229632 O 6.733421 0.884659 -0.434067 C 1.517630 -0.504331 0.817914 H 1.224617 -0.094422 1.791930 N 2.568513 2.227734 0.920636 H 2.911461 3.178642 0.884158 H 1.568949 2.087990 0.962702 C 6.091514 -1.738640 -0.664169 H 6.528971 -1.482981 -1.630538 H 6.885129 -1.793915 0.084061 H 5.584549 -2.700187 -0.735888 O 1.367307 -1.899050 0.802584 H 0.497898 -2.109793 1.177516 O 0.697137 0.132870 -0.179708 O -0.687828 0.127899 0.319908 H -0.494390 -2.177172 -0.970013 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_197.log 40 Optimized geometry from 1m5fC_1m5hpmC_197.log C 1.541520 2.223477 0.460984 C -0.793211 2.022228 0.519420 C -0.820501 1.397141 -0.778268 C 0.392005 1.238564 -1.389948 H 0.476568 0.778932 -2.368859 N 1.551945 1.640314 -0.819537 N 0.356266 2.423791 1.080505 O 2.637516 2.552199 0.972021 N -1.919973 2.253420 1.214702 H -1.850753 2.644040 2.144205 H -2.811758 1.924905 0.874109 C 2.842610 1.448011 -1.492200 H 2.665684 0.979442 -2.459797 H 3.328823 2.414944 -1.637948 H 3.484510 0.808404 -0.885435 C -2.046149 0.907004 -1.513098 H -1.816264 0.826167 -2.584393 O -3.197725 1.711272 -1.309019 C 2.212760 -1.500286 0.450691 C 0.237062 -1.113219 1.639993 C -0.564992 -1.679067 0.593409 C 0.103844 -2.077236 -0.529415 H -0.414101 -2.484822 -1.387761 N 1.451391 -1.986462 -0.628718 N 1.571807 -1.074007 1.565271 O 3.459177 -1.479122 0.336895 C -2.062261 -1.760407 0.671572 H -2.416392 -1.766541 1.709245 N -0.323752 -0.639472 2.778341 H 0.283267 -0.127037 3.405375 H -1.296609 -0.366494 2.786833 C 2.145751 -2.335760 -1.873867 H 1.403864 -2.631968 -2.614509 H 2.701803 -1.470426 -2.238400 H 2.840585 -3.159651 -1.699329 O -2.508523 -2.902652 -0.016722 H -3.469441 -2.968232 0.101536 O -2.726305 -0.571839 0.192386 O -2.423412 -0.432073 -1.238244 H -2.980016 2.630277 -1.533023 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_124.log 40 Optimized geometry from 1m5fC_1m5hpmC_124.log C 3.119194 1.817572 -0.733722 C 3.015584 -0.520434 -0.709035 C 2.435295 -0.527321 0.609612 C 2.260611 0.690572 1.199256 H 1.820427 0.788547 2.185336 N 2.620943 1.846246 0.583827 N 3.331931 0.620662 -1.332527 O 3.355382 2.907140 -1.302780 N 3.245581 -1.668031 -1.369386 H 3.689443 -1.632847 -2.277210 H 3.109465 -2.564034 -0.924117 C 2.323551 3.151050 1.190171 H 3.226758 3.762345 1.219858 H 1.561105 3.669176 0.603392 H 1.959408 2.988626 2.204086 C 1.966775 -1.763505 1.314062 H 1.564166 -1.520509 2.302423 O 3.001479 -2.710573 1.380405 C -4.133232 1.195642 0.173035 C -1.820947 1.022649 -0.151029 C -1.910408 -0.392035 -0.391712 C -3.164441 -0.936365 -0.330436 H -3.333813 -1.993196 -0.493829 N -4.260894 -0.185507 -0.075698 N -2.904586 1.761271 0.120777 O -5.169635 1.849284 0.430040 C -0.718102 -1.277710 -0.619895 H 0.124339 -0.761944 -1.087886 N -0.643009 1.671829 -0.185765 H -0.619954 2.668913 -0.019732 H 0.219589 1.212412 -0.428482 C -5.602828 -0.782393 -0.036184 H -6.042868 -0.643980 0.953222 H -6.241672 -0.304466 -0.781163 H -5.517804 -1.846417 -0.253941 O -1.082602 -2.396468 -1.391889 H -0.272134 -2.878372 -1.618969 O -0.313210 -1.676513 0.708195 O 0.917898 -2.460540 0.573441 H 2.722970 -3.434517 1.964370 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_11.log 40 Optimized geometry from 1m5fC_1m5hpmC_11.log C 5.490202 -0.803316 -0.133928 C 3.264744 -1.053792 -0.810493 C 2.908297 0.243675 -0.296012 C 3.920813 0.963738 0.271863 H 3.772656 1.965078 0.657419 N 5.181211 0.473985 0.369311 N 4.509582 -1.533997 -0.716871 O 6.666847 -1.216904 -0.023419 N 2.357214 -1.824571 -1.443006 H 2.633273 -2.757721 -1.719510 H 1.369396 -1.624229 -1.377559 C 6.261035 1.267707 0.971809 H 6.678014 0.734563 1.828177 H 7.051254 1.438593 0.238176 H 5.852155 2.222826 1.299460 C 1.514987 0.802741 -0.456223 H 1.203989 0.825013 -1.504523 O 1.348527 2.116594 0.024358 C -5.492229 -0.788943 0.128235 C -3.281035 -1.028013 0.850248 C -2.915303 0.255976 0.316624 C -3.905362 0.953879 -0.314433 H -3.729975 1.930932 -0.745948 N -5.165322 0.465130 -0.421185 N -4.525711 -1.507212 0.749532 O -6.671167 -1.196827 0.017631 C -1.524640 0.803875 0.465715 H -1.166015 0.744408 1.500389 N -2.379544 -1.789790 1.503536 H -1.391168 -1.591325 1.440851 H -2.655295 -2.722426 1.782123 C -6.229539 1.238340 -1.076507 H -6.641713 0.668596 -1.911257 H -7.027122 1.450275 -0.361653 H -5.807634 2.172941 -1.444439 O -1.457189 2.118636 -0.017879 H -0.522420 2.400720 0.055182 O -0.687769 -0.090834 -0.311857 O 0.667272 -0.119991 0.247846 H 1.534627 2.136343 0.979078 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_215.log 40 Optimized geometry from 1m5fC_1m5hpmC_215.log C 5.553274 0.597509 -0.103133 C 3.388566 1.238305 0.510286 C 2.911154 -0.114606 0.424570 C 3.826087 -1.057746 0.052422 H 3.565255 -2.104555 -0.031786 N 5.114813 -0.735568 -0.216315 N 4.663048 1.554616 0.254184 O 6.756822 0.849872 -0.340759 N 2.567010 2.240116 0.884545 H 2.921206 3.187183 0.858524 H 1.565165 2.111102 0.896021 C 6.097136 -1.769166 -0.571423 H 6.876998 -1.815538 0.191564 H 5.586550 -2.729404 -0.635975 H 6.552517 -1.531650 -1.534329 C 1.493166 -0.483189 0.763956 H 1.186164 -0.078933 1.736017 O 1.327751 -1.876125 0.732763 C -5.553240 0.597487 0.103360 C -3.388620 1.238308 -0.510343 C -2.911182 -0.114597 -0.424687 C -3.826052 -1.057747 -0.052413 H -3.565193 -2.104551 0.031776 N -5.114746 -0.735584 0.216494 N -4.663074 1.554603 -0.254083 O -6.756761 0.849835 0.341140 C -1.493213 -0.483155 -0.764184 H -1.186267 -0.078857 -1.736245 N -2.567121 2.240128 -0.884707 H -2.921322 3.187192 -0.858626 H -1.565277 2.111125 -0.896301 C -6.097023 -1.769200 0.571677 H -6.552336 -1.531698 1.534618 H -6.876942 -1.815586 -0.191252 H -5.586411 -2.729426 0.636187 O -1.327781 -1.876089 -0.733052 H -0.448112 -2.080095 -1.087519 O -0.695645 0.171411 0.241307 O 0.695630 0.171402 -0.241543 H 0.448043 -2.080147 1.087126 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_76.log 40 Optimized geometry from 1m5fC_1m5hpmC_76.log C 2.912071 0.396694 -0.463219 C 1.250741 -0.855892 -1.532494 C 0.994996 -1.624126 -0.343437 C 1.756541 -1.320204 0.745762 H 1.623134 -1.830178 1.692191 N 2.711455 -0.356389 0.708825 N 2.186975 0.099917 -1.568746 O 3.770479 1.308723 -0.444080 N 0.539764 -1.063887 -2.656415 H 0.775010 -0.539049 -3.487903 H -0.082167 -1.855547 -2.740180 C 3.438960 0.033711 1.923657 H 4.514798 -0.027287 1.750767 H 3.179781 1.058786 2.198104 H 3.160210 -0.642699 2.731019 C -0.117843 -2.624512 -0.224517 H -0.168277 -3.049682 0.779435 O 0.029638 -3.612515 -1.216699 C -1.229156 2.771734 -0.542071 C -2.613794 0.926164 -0.157684 C -1.728578 0.406254 0.845863 C -0.603157 1.137174 1.094464 H 0.127239 0.829827 1.830293 N -0.342805 2.296139 0.439391 N -2.356337 2.067982 -0.805650 O -0.942289 3.834845 -1.140830 C -2.014030 -0.871804 1.583085 H -2.979241 -0.839283 2.107187 N -3.762778 0.288228 -0.466460 H -4.302706 0.633388 -1.248976 H -3.902534 -0.672904 -0.186386 C 0.893395 3.048876 0.691489 H 0.649964 4.061536 1.018633 H 1.462038 2.539969 1.468688 H 1.488551 3.101295 -0.221494 O -0.968809 -1.151591 2.472148 H -1.260763 -1.854817 3.072495 O -2.260528 -1.988694 0.685445 O -1.392342 -1.951949 -0.477219 H -0.649019 -4.292252 -1.075996 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_91.log 40 Optimized geometry from 1m5fC_1m5hpmC_91.log C -5.534335 0.616342 0.153419 C -3.401961 1.226290 -0.588561 C -2.924372 -0.124388 -0.478947 C -3.812176 -1.044827 0.000719 H -3.542075 -2.084285 0.134758 N -5.084096 -0.706870 0.323617 N -4.665240 1.553790 -0.295841 O -6.725796 0.879939 0.434991 N -2.591299 2.215237 -1.018469 H -1.590186 2.084003 -1.053312 H -2.939613 3.164652 -0.991218 C -6.022805 -1.703275 0.856168 H -6.373764 -1.388786 1.840892 H -6.879378 -1.805520 0.187219 H -5.506426 -2.658910 0.939102 C -1.520781 -0.505751 -0.860108 H -1.227836 -0.086690 -1.830030 O -1.373431 -1.900947 -0.860522 C 5.543778 0.665169 0.027947 C 3.327153 1.210591 0.539109 C 2.899603 -0.150771 0.363798 C 3.865441 -1.047190 0.004032 H 3.643873 -2.096478 -0.140240 N 5.156912 -0.673953 -0.169811 N 4.603183 1.576915 0.373035 O 6.750364 0.964126 -0.125157 C 1.483225 -0.581694 0.631513 H 1.140267 -0.254533 1.620369 N 2.456613 2.169954 0.914132 H 2.784708 3.126010 0.952444 H 1.459995 2.013711 0.864254 C 6.192084 -1.656424 -0.518621 H 6.687119 -1.359579 -1.444903 H 6.933478 -1.711728 0.281134 H 5.721059 -2.629781 -0.651513 O 1.360963 -1.973540 0.501946 H 0.499878 -2.234341 0.863807 O 0.688238 0.118125 -0.345184 O -0.700518 0.120132 0.145194 H -0.511288 -2.110363 -1.252340 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_164.log 40 Optimized geometry from 1m5fC_1m5hpmC_164.log C 5.455325 0.372678 -0.177097 C 3.690212 -1.026845 -0.816199 C 2.810370 -0.435874 0.158909 C 3.343151 0.552342 0.937832 H 2.755587 1.053297 1.699541 N 4.627346 0.958440 0.802000 N 4.956924 -0.616286 -0.957270 O 6.631112 0.788985 -0.281250 N 3.265530 -2.010245 -1.629090 H 3.927006 -2.443459 -2.259097 H 2.365425 -2.445876 -1.481941 C 5.191368 2.013861 1.653700 H 6.048130 1.623671 2.206199 H 5.516880 2.854606 1.038150 H 4.424678 2.347240 2.352240 C 1.362073 -0.787214 0.315956 H 0.942008 -0.320320 1.212145 O 1.177906 -2.183947 0.350989 C -5.427993 -0.223937 0.564537 C -3.158053 -0.398636 1.103032 C -2.777467 0.410817 -0.022082 C -3.793767 0.842134 -0.827453 H -3.609420 1.455553 -1.699822 N -5.088816 0.539356 -0.569284 N -4.438471 -0.682323 1.367827 O -6.638887 -0.454353 0.785117 C -1.347211 0.780685 -0.304665 H -0.824875 1.134342 0.592362 N -2.234962 -0.881569 1.958921 H -2.541227 -1.500165 2.698019 H -1.252654 -0.876045 1.728861 C -6.173809 1.046590 -1.420279 H -6.761829 0.211652 -1.805144 H -6.823678 1.704939 -0.840254 H -5.736949 1.599828 -2.250929 O -1.278733 1.746247 -1.321549 H -0.373902 2.092927 -1.343699 O -0.728284 -0.456389 -0.720784 O 0.716598 -0.210893 -0.840864 H 0.249067 -2.360600 0.571223 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_105.log 40 Optimized geometry from 1m5fC_1m5hpmC_105.log C 3.267422 -0.253082 0.076887 C 1.516914 -1.071720 1.393021 C 0.740563 -1.421052 0.234291 C 1.317939 -1.167848 -0.976084 H 0.808619 -1.370573 -1.908934 N 2.562978 -0.637066 -1.077805 N 2.723437 -0.503289 1.291813 O 4.382255 0.301834 -0.061955 N 1.035829 -1.280645 2.634817 H 1.631671 -1.074748 3.425601 H 0.222645 -1.859417 2.790624 C 3.140156 -0.312826 -2.388205 H 4.095515 -0.826944 -2.509972 H 2.447967 -0.638874 -3.163789 H 3.302380 0.763854 -2.467224 C -0.669001 -1.943080 0.384465 H -1.255454 -1.288633 1.030062 O -0.726131 -3.214603 0.999021 C -0.161729 2.337832 0.882965 C -2.184072 1.164765 0.766531 C -1.946995 0.800842 -0.606589 C -0.804554 1.293000 -1.170819 H -0.535050 1.065014 -2.195938 N 0.056843 2.081421 -0.484662 N -1.305201 1.896752 1.461052 O 0.705398 2.985815 1.511249 C -2.765767 -0.195012 -1.367941 H -2.420742 -0.274360 -2.403355 N -3.294893 0.760759 1.406324 H -3.433053 1.024417 2.372473 H -4.022338 0.257393 0.918330 C 1.292248 2.580469 -1.102663 H 2.158064 2.234913 -0.537108 H 1.348357 2.209174 -2.125190 H 1.288058 3.672578 -1.109011 O -4.133708 0.095735 -1.284147 H -4.615227 -0.465393 -1.913275 O -2.671890 -1.541617 -0.774841 O -1.287729 -1.968209 -0.908225 H -0.078676 -3.799305 0.571964 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_8.log 40 Optimized geometry from 1m5fC_1m5hpmC_8.log C 5.531983 0.629010 -0.037874 C 3.374829 1.202929 0.660471 C 2.901785 -0.139792 0.465479 C 3.806450 -1.035558 -0.029067 H 3.541865 -2.066807 -0.223485 N 5.088191 -0.682731 -0.292715 N 4.647631 1.542883 0.429704 O 6.732352 0.905403 -0.263854 N 2.550103 2.170611 1.111277 H 1.548219 2.041315 1.106850 H 2.900687 3.118864 1.146875 C 6.044179 -1.652163 -0.843899 H 6.424035 -1.291632 -1.801732 H 6.880189 -1.786063 -0.154803 H 5.532732 -2.603374 -0.987705 C 1.485416 -0.536763 0.775739 H 1.156165 -0.163538 1.752605 O 1.338103 -1.930698 0.707155 C -5.531986 0.629004 0.037864 C -3.374830 1.202934 -0.660466 C -2.901783 -0.139787 -0.465477 C -3.806447 -1.035556 0.029068 H -3.541858 -2.066804 0.223486 N -5.088190 -0.682735 0.292707 N -4.647636 1.542882 -0.429709 O -6.732357 0.905394 0.263841 C -1.485412 -0.536753 -0.775733 H -1.156157 -0.163517 -1.752593 N -2.550105 2.170622 -1.111252 H -1.548222 2.041324 -1.106869 H -2.900700 3.118869 -1.146899 C -6.044176 -1.652167 0.843894 H -6.424022 -1.291642 1.801734 H -6.880194 -1.786056 0.154805 H -5.532731 -2.603380 0.987689 O -1.338100 -1.930690 -0.707167 H -0.463411 -2.155624 -1.061150 O -0.700308 0.135979 0.228570 O 0.700307 0.135982 -0.228554 H 0.463433 -2.155641 1.061177 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_53.log 40 Optimized geometry from 1m5fC_1m5hpmC_53.log C 1.241054 2.395925 0.444389 C -1.063651 1.970397 0.490259 C -1.016758 1.317195 -0.793049 C 0.210161 1.264203 -1.392708 H 0.349305 0.789267 -2.358017 N 1.319260 1.793240 -0.824142 N 0.036705 2.492042 1.051359 O 2.294744 2.842624 0.955753 N -2.213047 2.100439 1.173535 H -2.200808 2.542393 2.082123 H -3.077232 1.732879 0.802331 C 2.630839 1.702796 -1.478558 H 3.314618 1.118742 -0.861353 H 2.504641 1.220505 -2.447092 H 3.041620 2.704490 -1.620226 C -2.172813 0.668359 -1.507372 H -1.949174 0.582696 -2.578418 O -3.352711 1.405161 -1.288890 C 2.413843 -1.303949 0.405558 C 0.447131 -1.056222 1.647012 C -0.339282 -1.683126 0.622461 C 0.325860 -2.020032 -0.523026 H -0.186319 -2.462165 -1.367795 N 1.658930 -1.826966 -0.661985 N 1.774047 -0.926632 1.537941 O 3.653224 -1.201386 0.262383 C -1.823197 -1.916796 0.747608 H -2.135238 -1.919906 1.799557 N -0.113868 -0.613371 2.796387 H -1.103801 -0.416031 2.837147 H 0.474809 -0.062025 3.407880 C 2.340012 -2.098330 -1.934594 H 2.823542 -1.187449 -2.291919 H 3.096340 -2.874116 -1.798956 H 1.600330 -2.430681 -2.662303 O -2.252283 -3.106069 0.106889 H -1.666895 -3.832137 0.373645 O -2.630718 -0.858307 0.241371 O -2.365026 -0.720338 -1.197230 H -4.056958 1.026269 -1.838359 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_22.log 40 Optimized geometry from 1m5fC_1m5hpmC_22.log C 2.743443 -0.553151 0.447565 C 0.679749 -0.641194 1.539910 C 0.215149 -1.708060 0.697791 C 1.070860 -2.105122 -0.288528 H 0.822962 -2.891416 -0.991350 N 2.298069 -1.547630 -0.441562 N 1.908246 -0.128523 1.426597 O 3.901184 -0.098884 0.302124 N -0.102695 -0.143986 2.528469 H -1.106445 -0.248594 2.466427 H 0.214748 0.716166 2.957833 C 3.195472 -1.965845 -1.526699 H 3.430461 -1.107198 -2.159217 H 4.121766 -2.368388 -1.112545 H 2.696296 -2.731209 -2.119970 C -1.142367 -2.337168 0.905037 H -1.382825 -2.385360 1.971673 O -1.258988 -3.655364 0.426943 C 0.390471 2.777699 0.259555 C -1.705618 1.729614 0.307052 C -1.390190 0.939004 -0.854761 C -0.153857 1.145603 -1.401185 H 0.175390 0.596803 -2.276874 N 0.725836 2.037758 -0.890297 N -0.835580 2.618504 0.807639 O 1.240201 3.575411 0.720802 C -2.271545 -0.098891 -1.499078 H -1.999727 -0.220324 -2.555502 N -2.884348 1.611461 0.942552 H -3.077359 2.207755 1.735097 H -3.609954 1.015555 0.569850 C 2.054152 2.229144 -1.486344 H 2.825492 2.067654 -0.733695 H 2.182199 1.513406 -2.298182 H 2.141887 3.245506 -1.877314 O -3.626523 0.258587 -1.362860 H -4.162764 -0.368933 -1.872730 O -2.043304 -1.441467 -1.046305 O -2.211509 -1.510746 0.411680 H -1.161639 -3.664596 -0.538257 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_103.log 40 Optimized geometry from 1m5fC_1m5hpmC_103.log C 3.256959 -0.275684 0.076578 C 1.501343 -1.084597 1.391354 C 0.727844 -1.437150 0.232761 C 1.308347 -1.191998 -0.976994 H 0.801057 -1.400094 -1.909825 N 2.553973 -0.662058 -1.078028 N 2.709805 -0.520113 1.291453 O 4.373427 0.276276 -0.061855 N 1.013341 -1.285389 2.632320 H 0.205830 -1.873190 2.784294 H 1.609874 -1.085675 3.424220 C 3.134192 -0.344059 -2.388647 H 4.089969 -0.858390 -2.505944 H 2.443859 -0.674234 -3.164150 H 3.296244 0.732235 -2.472801 C -0.681419 -1.950822 0.376745 H -1.270202 -1.288315 1.015670 O -0.643081 -3.247436 0.938673 C -0.135299 2.340052 0.889799 C -2.164377 1.180143 0.763616 C -1.924329 0.817320 -0.609277 C -0.777377 1.304277 -1.168808 H -0.505883 1.077555 -2.193684 N 0.085685 2.086734 -0.477944 N -1.283365 1.904642 1.463012 O 0.733955 2.980604 1.522721 C -2.749759 -0.168547 -1.375837 H -2.396832 -0.255913 -2.407947 N -3.280393 0.782671 1.398677 H -4.011672 0.289293 0.906256 H -3.421902 1.049839 2.363398 C 1.325335 2.581378 -1.090854 H 2.188257 2.223583 -0.528436 H 1.378603 2.219066 -2.116735 H 1.329518 3.673460 -1.087374 O -4.114179 0.142110 -1.304057 H -4.598865 -0.417504 -1.932206 O -2.681739 -1.514496 -0.778582 O -1.309856 -1.976655 -0.914251 H -1.528171 -3.462224 1.275032 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_195.log 40 Optimized geometry from 1m5fC_1m5hpmC_195.log C -5.403809 0.250910 0.245151 C -3.718908 -1.037524 -0.748491 C -2.748056 0.010227 -0.565866 C -3.196028 1.153149 0.034301 H -2.535788 1.992689 0.221724 N -4.482950 1.301996 0.427471 N -4.989703 -0.891281 -0.353275 O -6.579649 0.418838 0.640386 N -3.381531 -2.210029 -1.314454 H -4.105324 -2.895352 -1.484372 H -2.475903 -2.327810 -1.747810 C -4.941774 2.530412 1.088983 H -5.763094 2.972410 0.522180 H -5.286633 2.300265 2.099084 H -4.110193 3.233122 1.135948 C -1.294625 -0.104945 -0.916135 H -0.795143 0.867568 -0.862319 O -1.128289 -0.676563 -2.193699 C 5.403803 0.250923 -0.245168 C 3.718917 -1.037533 0.748474 C 2.748060 0.010219 0.565880 C 3.196021 1.153153 -0.034272 H 2.535776 1.992692 -0.221675 N 4.482938 1.302010 -0.427456 N 4.989707 -0.891280 0.353243 O 6.579635 0.418859 -0.640417 C 1.294632 -0.104965 0.916158 H 0.795146 0.867546 0.862368 N 3.381550 -2.210049 1.314419 H 4.105345 -2.895377 1.484311 H 2.475926 -2.327844 1.747779 C 4.941749 2.530436 -1.088958 H 5.286594 2.300303 -2.099067 H 4.110165 3.233144 -1.135902 H 5.763075 2.972429 -0.522161 O 1.128307 -0.676613 2.193710 H 0.184234 -0.646700 2.415858 O 0.728210 -0.956558 -0.102692 O -0.728207 -0.956557 0.102699 H -0.184211 -0.646663 -2.415829 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_207.log 40 Optimized geometry from 1m5fC_1m5hpmC_207.log C -3.955642 -1.373801 0.963535 C -2.062077 -0.009699 1.158956 C -2.349245 0.642440 -0.091755 C -3.459251 0.213667 -0.761636 H -3.754430 0.645308 -1.709185 N -4.258138 -0.763985 -0.269063 N -2.856436 -0.974202 1.645212 O -4.723461 -2.270731 1.383601 N -0.991937 0.334681 1.896444 H -0.272406 0.970234 1.561374 H -0.821561 -0.172716 2.754297 C -5.456341 -1.207896 -0.993324 H -5.545466 -0.628144 -1.911315 H -5.372355 -2.268924 -1.236027 H -6.342135 -1.053448 -0.374323 C -1.472481 1.731383 -0.642511 H -1.231602 2.494997 0.102884 O -2.056083 2.319828 -1.776690 C 3.943297 -1.710061 0.001483 C 3.426540 0.366531 0.949827 C 2.481421 0.667991 -0.092281 C 2.366450 -0.265055 -1.082046 H 1.717204 -0.120291 -1.935089 N 3.064080 -1.429277 -1.058528 N 4.110987 -0.783639 0.974286 O 4.545166 -2.809700 0.003966 C 1.748023 1.988451 -0.163415 H 2.425265 2.806009 -0.448351 N 3.690769 1.258483 1.927256 H 3.061487 2.034518 2.081411 H 4.297409 0.973610 2.684625 C 2.928104 -2.414491 -2.139014 H 2.559452 -3.360142 -1.737057 H 2.221546 -2.029863 -2.873681 H 3.897346 -2.580487 -2.613324 O 1.161903 2.248954 1.094662 H 0.856788 3.170801 1.111667 O 0.790528 2.055608 -1.216794 O -0.249778 1.043169 -0.983123 H -1.590802 3.150333 -1.959031 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_38.log 40 Optimized geometry from 1m5fC_1m5hpmC_38.log C 5.453125 -1.003205 -0.016762 C 3.212878 -1.170167 -0.671604 C 2.913627 0.145950 -0.168274 C 3.958600 0.827784 0.387873 H 3.855735 1.837553 0.765121 N 5.198944 0.288210 0.481152 N 4.438722 -1.697630 -0.585590 O 6.613259 -1.463561 0.084904 N 2.270041 -1.912424 -1.285877 H 1.291246 -1.672963 -1.219485 H 2.507904 -2.858387 -1.554314 C 6.314000 1.042860 1.069761 H 6.712278 0.502951 1.930849 H 7.107746 1.171470 0.331343 H 5.948025 2.018419 1.387655 C 1.544941 0.760918 -0.330474 H 1.228404 0.776486 -1.377111 O 1.441081 2.090841 0.125102 C -5.507904 -0.549442 -0.255385 C -3.589628 0.537983 -1.041855 C -2.935576 0.404145 0.233966 C -3.649421 -0.216854 1.218867 H -3.239126 -0.362655 2.212144 N -4.905178 -0.681510 1.010883 N -4.826654 0.070075 -1.248829 O -6.662399 -1.008349 -0.412010 C -1.528448 0.846322 0.510827 H -1.284759 0.755336 1.574061 N -2.966973 1.123333 -2.081397 H -3.479240 1.264705 -2.941411 H -2.101689 1.625439 -1.934022 C -5.675558 -1.316552 2.087939 H -6.594808 -0.754741 2.264559 H -5.931438 -2.340404 1.808551 H -5.071780 -1.325267 2.994868 O -1.333491 2.162143 0.048270 H -0.383862 2.382023 0.156883 O -0.683216 -0.091805 -0.199683 O 0.656984 -0.106168 0.396453 H 1.651494 2.126385 1.074358 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_144.log 40 Optimized geometry from 1m5fC_1m5hpmC_144.log C -2.025048 -1.664003 -0.578162 C -0.194140 -0.659302 -1.625740 C 0.742780 -1.438119 -0.861491 C 0.200518 -2.289859 0.057718 H 0.808039 -2.919663 0.694726 N -1.140061 -2.406584 0.223559 N -1.514490 -0.818981 -1.507274 O -3.255695 -1.815230 -0.407005 N 0.234608 0.251813 -2.533010 H 1.170456 0.625533 -2.451445 H -0.462243 0.892592 -2.893456 C -1.699817 -3.241969 1.293364 H -0.882236 -3.744334 1.809504 H -2.251982 -2.617586 1.999113 H -2.377741 -3.985924 0.871025 C 2.229934 -1.334747 -1.102820 H 2.437867 -1.335601 -2.178853 O 2.989887 -2.379650 -0.554661 C -2.025067 1.663986 0.578161 C -0.194152 0.659304 1.625743 C 0.742763 1.438126 0.861493 C 0.200495 2.289859 -0.057719 H 0.808011 2.919666 -0.694729 N -1.140086 2.406576 -0.223557 N -1.514503 0.818969 1.507275 O -3.255715 1.815199 0.406999 C 2.229918 1.334766 1.102821 H 2.437851 1.335623 2.178854 N 0.234604 -0.251806 2.533016 H -0.462243 -0.892592 2.893460 H 1.170453 -0.625521 2.451449 C -1.699848 3.241948 -1.293371 H -2.252020 2.617556 -1.999106 H -2.377767 3.985910 -0.871038 H -0.882270 3.744305 -1.809524 O 2.989861 2.379678 0.554663 H 2.936828 2.346405 -0.414124 O 2.770306 0.049263 0.732799 O 2.770309 -0.049238 -0.732798 H 2.936842 -2.346387 0.414125 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_78.log 40 Optimized geometry from 1m5fC_1m5hpmC_78.log C 4.051948 -1.666437 -0.022122 C 3.525689 0.431078 0.870195 C 2.494804 0.649343 -0.109396 C 2.310634 -0.352382 -1.017762 H 1.577766 -0.283490 -1.810478 N 3.043081 -1.495261 -0.984456 N 4.264359 -0.684606 0.886297 O 4.715836 -2.729511 -0.035589 N 3.815028 1.371820 1.794046 H 3.161139 2.122442 1.970255 H 4.483388 1.140612 2.517239 C 2.790835 -2.586603 -1.934495 H 3.691642 -2.790481 -2.516435 H 2.504011 -3.489445 -1.391357 H 1.982223 -2.289897 -2.601483 C 1.741708 1.957111 -0.192759 H 2.409971 2.776756 -0.492833 O 1.166508 2.226007 1.069064 C -4.002191 -1.346915 0.980144 C -2.091924 -0.004582 1.162394 C -2.375920 0.644616 -0.090328 C -3.493805 0.226887 -0.753931 H -3.786439 0.656966 -1.702994 N -4.303036 -0.738082 -0.253348 N -2.895982 -0.956963 1.656417 O -4.777940 -2.234074 1.406304 C -1.485942 1.717703 -0.650344 H -1.236732 2.485938 0.087646 N -1.014100 0.330906 1.893114 H -0.288073 0.954160 1.549450 H -0.844082 -0.175182 2.751788 C -5.509336 -1.170540 -0.971239 H -5.435466 -2.231458 -1.217909 H -6.389756 -1.011000 -0.345997 H -5.599963 -0.586752 -1.886520 O -2.060011 2.301419 -1.791484 H -1.586044 3.125709 -1.979505 O -0.271413 1.010420 -0.981094 O 0.776481 2.008036 -1.239542 H 0.856275 3.146376 1.081225 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_251.log 40 Optimized geometry from 1m5fC_1m5hpmC_251.log C -3.181301 1.719131 -0.626071 C -3.017279 -0.603752 -0.850424 C -2.490683 -0.747886 0.478132 C -2.320162 0.407431 1.184019 H -1.901643 0.404895 2.182285 N -2.663017 1.618599 0.677859 N -3.365395 0.587920 -1.348925 O -3.456891 2.857139 -1.071597 N -3.167207 -1.666166 -1.668732 H -3.571626 -1.522476 -2.584319 H -2.943601 -2.610061 -1.389444 C -2.356482 2.858020 1.404165 H -3.264305 3.449071 1.535662 H -1.941498 2.599427 2.377753 H -1.628356 3.445017 0.839118 C -2.054196 -2.077846 1.043750 H -2.772891 -2.873094 0.801632 O -1.822279 -2.039236 2.438639 C 4.131055 1.171256 0.154100 C 1.829444 0.879944 -0.159249 C 1.999592 -0.526581 -0.424912 C 3.279765 -1.000643 -0.393689 H 3.502681 -2.045060 -0.581341 N 4.335137 -0.194659 -0.127684 N 2.872495 1.671942 0.119431 O 5.131604 1.874634 0.421226 C 0.861813 -1.470060 -0.679348 H 1.217617 -2.466011 -0.962910 N 0.609208 1.442926 -0.172638 H 0.508650 2.431175 0.014857 H -0.194951 0.916253 -0.481438 C 5.709225 -0.714107 -0.119026 H 5.682454 -1.779582 -0.345348 H 6.306733 -0.194525 -0.870721 H 6.159633 -0.559996 0.863261 O 0.010147 -0.943499 -1.669912 H -0.681397 -1.596818 -1.862694 O 0.196988 -1.579788 0.594858 O -0.872236 -2.580740 0.430342 H -2.669452 -1.899667 2.891349 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_216.log 40 Optimized geometry from 1m5fC_1m5hpmC_216.log C -3.360238 1.531806 -0.775651 C -2.827013 -0.738394 -0.917503 C -2.479287 -0.803452 0.473623 C -2.662550 0.347218 1.186170 H -2.468339 0.405503 2.249638 N -3.108573 1.488934 0.605402 N -3.245694 0.387538 -1.496392 O -3.701619 2.620730 -1.290023 N -2.692769 -1.825103 -1.725178 H -3.112365 -1.767212 -2.645250 H -2.614814 -2.750761 -1.326156 C -3.280259 2.720859 1.387454 H -4.300044 3.091784 1.271385 H -3.089167 2.498632 2.436671 H -2.580234 3.483386 1.039559 C -1.951654 -2.070656 1.110613 H -2.632929 -2.913201 0.941749 O -1.772592 -1.982604 2.501020 C 4.201549 1.287114 0.184607 C 1.898091 0.948446 -0.069066 C 2.093338 -0.449394 -0.359437 C 3.382793 -0.897508 -0.361092 H 3.622593 -1.934165 -0.569844 N 4.427301 -0.073187 -0.106615 N 2.932047 1.760253 0.187709 O 5.193309 2.011079 0.429475 C 0.969012 -1.402855 -0.634531 H 1.337322 -2.400008 -0.898004 N 0.666698 1.486478 -0.033789 H -0.147888 0.946139 -0.289900 H 0.562996 2.473943 0.155105 C 5.811416 -0.564780 -0.130345 H 6.382916 -0.030421 -0.891838 H 6.279358 -0.406655 0.843097 H 5.800858 -1.629617 -0.361246 O 0.147651 -0.883537 -1.651853 H -0.579802 -1.507363 -1.829886 O 0.272071 -1.506933 0.622709 O -0.759888 -2.545080 0.462327 H -1.116202 -1.294057 2.698659 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_176.log 40 Optimized geometry from 1m5fC_1m5hpmC_176.log C -3.418128 1.096096 0.245412 C -2.798428 -1.139828 -0.072887 C -1.544124 -0.755054 -0.661376 C -1.313837 0.586151 -0.774050 H -0.401175 0.971285 -1.211055 N -2.213266 1.507517 -0.354880 N -3.682763 -0.229227 0.353152 O -4.208192 1.977777 0.654231 N -3.122083 -2.436992 0.082737 H -4.036720 -2.674849 0.441981 H -2.549355 -3.165253 -0.320552 C -1.929762 2.944790 -0.462048 H -2.723894 3.438484 -1.024625 H -1.867967 3.385654 0.534814 H -0.978572 3.075070 -0.976629 C -0.456784 -1.707748 -1.060216 H 0.367101 -1.176594 -1.542318 O -0.962013 -2.722812 -1.900350 C 1.828379 2.294814 0.216607 C 1.256066 0.375912 1.430344 C 2.102510 -0.452722 0.618593 C 2.751505 0.175231 -0.408685 H 3.394902 -0.368195 -1.090274 N 2.635046 1.506371 -0.628231 N 1.172355 1.697380 1.238649 O 1.748693 3.523151 -0.012131 C 2.265891 -1.935410 0.822099 H 2.008636 -2.238019 1.841084 N 0.532525 -0.128228 2.457021 H -0.144941 0.493687 2.879827 H 0.308838 -1.112990 2.481739 C 3.334436 2.162448 -1.741470 H 4.025814 2.913582 -1.354254 H 3.887722 1.408183 -2.300139 H 2.610326 2.647482 -2.398526 O 3.564660 -2.339132 0.489383 H 3.708768 -3.236093 0.830791 O 1.417638 -2.719496 -0.084111 O 0.049841 -2.272410 0.167451 H -0.213545 -3.223893 -2.260734 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_9.log 40 Optimized geometry from 1m5fC_1m5hpmC_9.log C 5.480551 -0.947448 0.025729 C 3.265526 -1.221999 -0.670697 C 2.914956 0.105521 -0.245007 C 3.910026 0.837821 0.337184 H 3.743145 1.846398 0.692781 N 5.163967 0.344788 0.485860 N 4.506283 -1.704024 -0.534998 O 6.658304 -1.352227 0.158631 N 2.351505 -2.026390 -1.248824 H 1.367229 -1.802113 -1.229875 H 2.615692 -2.976284 -1.474287 C 6.231987 1.151995 1.091369 H 6.638436 0.633574 1.961626 H 7.032323 1.315972 0.367014 H 5.813794 2.109828 1.398984 C 1.534051 0.662340 -0.443496 H 1.158203 0.471704 -1.456397 O 1.505084 2.032254 -0.144192 C -5.509482 -0.486895 -0.328976 C -3.525539 0.559495 -0.999470 C -2.925086 0.347170 0.291880 C -3.699913 -0.279804 1.226441 H -3.335485 -0.476582 2.228852 N -4.963128 -0.685775 0.954264 N -4.767328 0.141802 -1.272078 O -6.673400 -0.892841 -0.546532 C -1.519508 0.745129 0.647284 H -1.332350 0.620962 1.718024 N -2.850248 1.174085 -1.988615 H -3.335085 1.379734 -2.851718 H -1.978453 1.647492 -1.797539 C -5.799463 -1.325654 1.978274 H -6.707763 -0.739588 2.129860 H -6.073627 -2.333274 1.659913 H -5.235211 -1.375790 2.908837 O -1.206462 2.079277 0.244860 H -1.492485 2.692406 0.940826 O -0.679061 -0.135407 -0.087038 O 0.686694 -0.092798 0.457845 H 0.556374 2.282070 -0.097844 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_257.log 40 Optimized geometry from 1m5fC_1m5hpmC_257.log C 2.963853 1.805140 -0.130755 C 3.095862 -0.496692 0.270765 C 1.773848 -0.717978 -0.252631 C 1.109380 0.392961 -0.692343 H 0.105300 0.344207 -1.089668 N 1.670257 1.627994 -0.650574 N 3.642354 0.723312 0.322938 O 3.447013 2.961525 -0.109344 N 3.823012 -1.519509 0.767177 H 3.564341 -2.473500 0.553017 H 4.778609 -1.334334 1.042318 C 0.941398 2.804761 -1.141954 H 1.472793 3.240806 -1.990732 H -0.054542 2.495880 -1.455202 H 0.864592 3.551772 -0.351056 C 1.136433 -2.093035 -0.224687 H 0.966142 -2.432181 0.797140 O 1.935994 -3.091176 -0.826701 C -2.554192 1.918736 -0.135215 C -2.795520 -0.335552 -0.711447 C -2.103127 -0.764591 0.471159 C -1.653105 0.222975 1.298453 H -1.100881 0.004078 2.202554 N -1.879085 1.534741 1.036211 N -3.007655 0.958151 -0.977115 O -2.716067 3.141147 -0.357229 C -1.833383 -2.214781 0.758761 H -2.751916 -2.816851 0.766931 N -3.279714 -1.233174 -1.594823 H -3.673907 -0.885835 -2.459365 H -2.973972 -2.196001 -1.569522 C -1.357526 2.585274 1.920310 H -0.644689 3.207728 1.377098 H -2.178906 3.208881 2.278381 H -0.859333 2.113757 2.766879 O -1.144943 -2.335849 1.974732 H -1.151996 -3.270034 2.234559 O -1.115108 -2.865886 -0.326713 O -0.121030 -1.967688 -0.893716 H 2.223791 -2.778874 -1.700731 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_65.log 40 Optimized geometry from 1m5fC_1m5hpmC_65.log C -5.471738 0.180849 0.231959 C -3.683659 -1.092250 -0.581382 C -2.787671 0.032769 -0.502828 C -3.320139 1.201313 -0.037034 H -2.722957 2.100975 0.060027 N -4.621609 1.301507 0.324173 N -4.968928 -0.991879 -0.221717 O -6.668930 0.316361 0.571460 N -3.254269 -2.292999 -1.008376 H -3.920963 -3.046727 -1.105572 H -2.329643 -2.400814 -1.401048 C -5.186359 2.571709 0.798286 H -5.584336 2.448983 1.807277 H -4.397502 3.323324 0.804259 H -5.991308 2.889754 0.132829 C -1.336215 -0.025065 -0.871780 H -0.871484 0.965204 -0.827352 O -1.175719 -0.594483 -2.151991 C 5.471739 0.180847 -0.231956 C 3.683655 -1.092248 0.581382 C 2.787671 0.032774 0.502826 C 3.320142 1.201315 0.037030 H 2.722962 2.100978 -0.060031 N 4.621614 1.301506 -0.324174 N 4.968926 -0.991880 0.221722 O 6.668933 0.316354 -0.571455 C 1.336214 -0.025057 0.871780 H 0.871485 0.965213 0.827345 N 3.254260 -2.292997 1.008372 H 3.920952 -3.046728 1.105565 H 2.329634 -2.400810 1.401041 C 5.186360 2.571703 -0.798304 H 5.584325 2.448969 -1.807299 H 4.397505 3.323320 -0.804272 H 5.991317 2.889753 -0.132859 O 1.175723 -0.594460 2.152000 H 0.237376 -0.532684 2.391510 O 0.722189 -0.856936 -0.134547 O -0.722190 -0.856935 0.134560 H -0.237378 -0.532675 -2.391515 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_122.log 40 Optimized geometry from 1m5fC_1m5hpmC_122.log C 3.346592 1.025074 -0.443042 C 2.500469 -1.095324 -0.968678 C 1.680446 -1.111700 0.213314 C 1.755086 -0.008272 1.016801 H 1.165885 0.076233 1.922514 N 2.566372 1.037421 0.729621 N 3.295558 -0.056567 -1.256648 O 4.066214 2.020405 -0.687315 N 2.490582 -2.123506 -1.836223 H 1.994559 -2.976550 -1.617183 H 3.116950 -2.103486 -2.629197 C 2.652635 2.202015 1.620881 H 2.371752 3.107213 1.080812 H 1.974547 2.049690 2.459703 H 3.674660 2.308218 1.990582 C 0.672761 -2.173572 0.546990 H 0.310548 -2.065132 1.569503 O 1.196865 -3.465658 0.336139 C -2.106206 2.325216 -0.839566 C -2.855519 0.111952 -0.942237 C -2.334483 -0.179300 0.362521 C -1.676374 0.838183 0.990061 H -1.221414 0.710812 1.963069 N -1.551767 2.065564 0.425930 N -2.753435 1.328137 -1.489607 O -1.976149 3.473769 -1.324575 C -2.396485 -1.559025 0.953628 H -3.403763 -1.993518 0.904522 N -3.494217 -0.833672 -1.663663 H -3.427154 -1.809908 -1.413160 H -3.745762 -0.613354 -2.618498 C -0.808088 3.138901 1.097649 H 0.028678 3.454622 0.472460 H -1.466379 3.991966 1.273357 H -0.431817 2.763416 2.048013 O -1.931982 -1.526143 2.278040 H -2.107874 -2.389809 2.681828 O -1.657612 -2.519999 0.150575 O -0.428397 -1.907963 -0.350409 H 0.558411 -4.112227 0.676228 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_74.log 40 Optimized geometry from 1m5fC_1m5hpmC_74.log C -3.717090 1.500861 -0.943543 C -3.005659 -0.726503 -0.854237 C -2.462855 -0.555049 0.466065 C -2.573339 0.695008 1.002460 H -2.198794 0.927953 1.990204 N -3.165119 1.715185 0.330543 N -3.608254 0.273668 -1.507605 O -4.286925 2.459338 -1.516227 N -2.952837 -1.922796 -1.477662 H -2.320481 -2.638042 -1.144961 H -3.255489 -1.967701 -2.441749 C -3.286566 3.048976 0.934673 H -2.852692 3.797702 0.269953 H -4.338736 3.288060 1.104156 H -2.752017 3.051250 1.883858 C -1.857681 -1.695324 1.243747 H -2.589051 -2.499662 1.409725 O -1.338386 -1.216832 2.454653 C 3.938905 1.426824 -0.674630 C 2.861842 -0.605036 -1.113292 C 2.286633 -0.636746 0.206810 C 2.588405 0.414585 1.025525 H 2.196636 0.482933 2.034258 N 3.394825 1.426220 0.625084 N 3.655296 0.398020 -1.508784 O 4.671075 2.385938 -1.008448 C 1.357701 -1.706952 0.694948 H 1.146469 -1.602435 1.761897 N 2.611867 -1.581681 -2.003352 H 2.116253 -2.416935 -1.724380 H 3.077948 -1.559651 -2.900380 C 3.720371 2.543646 1.519901 H 3.382431 3.482779 1.077717 H 3.218733 2.384085 2.473740 H 4.799766 2.590371 1.676860 O 1.882097 -2.986069 0.413091 H 1.320725 -3.646319 0.849359 O 0.130046 -1.481034 -0.028920 O -0.869092 -2.421587 0.486981 H -1.116664 -1.978482 3.012562 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_131.log 40 Optimized geometry from 1m5fC_1m5hpmC_131.log C 3.464651 -1.548273 0.957997 C 2.661259 0.649916 0.921388 C 2.384279 0.577048 -0.490710 C 2.676672 -0.611518 -1.099797 H 2.497538 -0.763941 -2.158720 N 3.201126 -1.659066 -0.421112 N 3.177663 -0.384042 1.592169 O 3.954869 -2.535845 1.548983 N 2.429028 1.784731 1.616326 H 2.541960 1.759273 2.621348 H 1.830656 2.502053 1.227398 C 3.515987 -2.925666 -1.095789 H 4.585789 -3.129747 -1.019728 H 2.961922 -3.742553 -0.630093 H 3.232658 -2.842440 -2.144426 C 1.876729 1.718231 -1.332868 H 1.545343 1.355045 -2.308290 O 2.825632 2.728798 -1.570456 C -4.154869 -1.462471 -0.183468 C -1.860308 -1.008550 -0.155717 C -2.086240 0.361465 0.215287 C -3.390663 0.746997 0.346062 H -3.661707 1.758707 0.619399 N -4.414019 -0.119114 0.151000 N -2.871071 -1.866737 -0.333735 O -5.128101 -2.235829 -0.332908 C -0.957799 1.324458 0.452660 H -0.157227 0.882028 1.053352 N -0.611580 -1.489952 -0.312395 H -0.494645 -2.442483 -0.630685 H 0.187603 -0.874579 -0.365037 C -5.811961 0.301712 0.312691 H -6.357365 0.140748 -0.619108 H -6.283527 -0.279214 1.107753 H -5.831646 1.360310 0.569622 O -1.422313 2.503236 1.057342 H -0.653777 2.988960 1.394922 O -0.434813 1.590129 -0.868768 O 0.760207 2.425457 -0.720163 H 3.328121 2.919428 -0.762126 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_269.log 40 Optimized geometry from 1m5fC_1m5hpmC_269.log C -3.132044 1.756709 -0.574115 C -3.027144 -0.567595 -0.816284 C -2.476482 -0.732237 0.499737 C -2.273908 0.412983 1.213450 H -1.838843 0.394188 2.204476 N -2.605495 1.634352 0.724280 N -3.351889 0.635497 -1.302788 O -3.381562 2.904597 -1.010183 N -3.255899 -1.627852 -1.620188 H -3.573254 -1.455057 -2.564861 H -2.911699 -2.551775 -1.402345 C -2.261866 2.861532 1.455062 H -1.858398 2.587569 2.429324 H -1.514045 3.427793 0.894644 H -3.151715 3.479224 1.585904 C -2.053547 -2.076683 1.041343 H -2.790404 -2.856102 0.802359 O -1.796471 -2.059581 2.432523 C 4.077213 1.185801 0.137379 C 1.795071 0.855294 -0.265461 C 1.991453 -0.558546 -0.468911 C 3.273696 -1.016171 -0.361935 H 3.514957 -2.065010 -0.495317 N 4.308407 -0.187972 -0.081806 N 2.816945 1.669376 0.027229 O 5.056922 1.911098 0.422583 C 0.870325 -1.523554 -0.718243 H 1.240449 -2.523629 -0.966496 N 0.571834 1.403975 -0.354317 H -0.212072 0.858316 -0.682525 H 0.457188 2.398912 -0.217292 C 5.683107 -0.692139 0.033500 H 6.325215 -0.186988 -0.690431 H 6.062539 -0.504539 1.039789 H 5.681997 -1.763862 -0.163095 O 0.030252 -1.035076 -1.737803 H -0.640298 -1.706930 -1.935819 O 0.189465 -1.598860 0.550070 O -0.891231 -2.590659 0.400434 H -2.633170 -1.908244 2.900701 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_203.log 40 Optimized geometry from 1m5fC_1m5hpmC_203.log C -3.671745 1.562638 -0.901653 C -3.164201 -0.712414 -0.711911 C -2.457010 -0.504813 0.521296 C -2.380083 0.784057 0.962958 H -1.861982 1.045981 1.875937 N -2.954714 1.808368 0.282769 N -3.746574 0.294491 -1.372933 O -4.212531 2.532601 -1.482954 N -3.291174 -1.949371 -1.237749 H -2.696589 -2.703358 -0.922822 H -3.725140 -2.038739 -2.147006 C -2.864550 3.190334 0.771397 H -2.288770 3.198457 1.696419 H -2.368634 3.815370 0.026209 H -3.865170 3.584892 0.958200 C -1.850782 -1.648860 1.288594 H -2.596542 -2.427610 1.503957 O -1.255290 -1.171208 2.463888 C 3.896921 1.402514 -0.653128 C 2.842605 -0.624056 -1.168338 C 2.268668 -0.712177 0.149518 C 2.563836 0.308385 1.008783 H 2.173373 0.332421 2.019855 N 3.360117 1.342580 0.648320 N 3.625891 0.401756 -1.525084 O 4.611823 2.385590 -0.953329 C 1.334774 -1.795338 0.599458 H 1.162445 -1.754736 1.677619 N 2.602981 -1.568252 -2.095740 H 3.071010 -1.505629 -2.989849 H 2.123693 -2.422470 -1.845993 C 3.677954 2.423940 1.589412 H 3.323424 3.377591 1.193845 H 3.185726 2.214415 2.538592 H 4.757788 2.477927 1.740640 O 1.820503 -3.064318 0.219940 H 1.256751 -3.739262 0.629643 O 0.085845 -1.503680 -0.061105 O -0.924422 -2.413295 0.488114 H -1.012803 -1.933053 3.012924 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_147.log 40 Optimized geometry from 1m5fC_1m5hpmC_147.log C 3.807499 1.638284 0.057181 C 2.011180 0.490430 1.025736 C 2.243995 -0.662896 0.197485 C 3.263222 -0.567813 -0.706783 H 3.505730 -1.379772 -1.380349 N 4.032670 0.543886 -0.800911 N 2.786918 1.580079 0.944596 O 4.565215 2.631620 -0.036350 N 1.017588 0.510803 1.933715 H 0.860018 1.370518 2.442471 H 0.280899 -0.188012 1.959567 C 5.128534 0.632648 -1.774731 H 6.078786 0.771338 -1.255512 H 5.159097 -0.289723 -2.353659 H 4.959759 1.478985 -2.443231 C 1.401722 -1.901697 0.309379 H 1.219890 -2.189683 1.348834 O 1.979162 -2.966916 -0.401900 C -3.654231 1.547492 -0.956252 C -3.043931 -0.709723 -1.016067 C -2.430224 -0.632436 0.281902 C -2.460522 0.588984 0.888206 H -2.026984 0.753126 1.866593 N -3.044324 1.666559 0.303901 N -3.632379 0.347851 -1.585299 O -4.193461 2.561922 -1.457767 C -1.829783 -1.842877 0.962661 H -2.580416 -2.635206 1.092260 N -3.069720 -1.871814 -1.702021 H -3.429317 -1.859083 -2.647472 H -2.459366 -2.632946 -1.438329 C -3.075062 2.971044 0.977725 H -2.599653 3.725780 0.348689 H -4.108702 3.266580 1.169548 H -2.535758 2.889112 1.920696 O -1.216498 -1.532212 2.198685 H -1.896590 -1.436065 2.884039 O -0.868675 -2.504557 0.149975 O 0.137000 -1.515997 -0.268289 H 1.541014 -3.785998 -0.125495 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_130.log 40 Optimized geometry from 1m5fC_1m5hpmC_130.log C -2.941483 1.607764 -0.284514 C -2.815494 -0.697449 -0.663194 C -2.035838 -0.901512 0.526052 C -1.733760 0.216612 1.247913 H -1.134413 0.171490 2.147290 N -2.169425 1.446901 0.877859 N -3.244714 0.515831 -1.028191 O -3.322561 2.760841 -0.594378 N -3.163393 -1.737183 -1.449259 H -2.702291 -2.630797 -1.348234 H -3.629205 -1.541360 -2.325393 C -1.830556 2.639277 1.664718 H -1.411371 3.404207 1.011618 H -2.726276 3.035848 2.149107 H -1.096982 2.361819 2.420899 C -1.534302 -2.259566 0.934120 H -2.351621 -2.980535 1.073971 O -0.754869 -2.142979 2.093514 C 2.893116 2.028877 -0.098544 C 3.241379 -0.267285 0.185015 C 1.910949 -0.578507 -0.265755 C 1.132340 0.487158 -0.621847 H 0.113626 0.366078 -0.963023 N 1.591411 1.762722 -0.557179 N 3.688328 0.991428 0.259653 O 3.273306 3.221429 -0.040519 C 1.384265 -1.999101 -0.233199 H 1.321143 -2.372655 0.789032 N 4.077763 -1.246050 0.589489 H 3.877199 -2.208757 0.352981 H 5.030725 -0.998254 0.820970 C 0.742619 2.897449 -0.945271 H 1.184410 3.418177 -1.797510 H -0.244382 2.524856 -1.216018 H 0.657805 3.593416 -0.109753 O 2.208246 -2.920189 -0.920331 H 2.391658 -2.577238 -1.811097 O 0.072091 -1.964638 -0.798405 O -0.804170 -2.918281 -0.134423 H -0.595574 -3.033603 2.441929 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_129.log 40 Optimized geometry from 1m5fC_1m5hpmC_129.log C 4.175967 1.206218 0.167515 C 1.868136 0.907686 -0.088848 C 2.037954 -0.494104 -0.376780 C 3.319746 -0.963856 -0.379450 H 3.542322 -2.004697 -0.586032 N 4.378095 -0.156825 -0.127362 N 2.914703 1.701853 0.170741 O 5.180267 1.911916 0.414071 N 0.645067 1.464153 -0.060483 H -0.169909 0.934217 -0.333282 H 0.546076 2.450803 0.135927 C 5.753546 -0.671729 -0.153599 H 6.333459 -0.144053 -0.913383 H 6.224707 -0.525058 0.820113 H 5.724646 -1.735224 -0.388880 C 0.898506 -1.433445 -0.640004 H 1.253722 -2.432841 -0.912080 O 0.067314 -0.905716 -1.646846 C -3.248613 1.649793 -0.702345 C -2.942432 -0.659697 -0.900800 C -2.498931 -0.772659 0.459376 C -2.458762 0.388375 1.175615 H -2.118535 0.408704 2.203045 N -2.841523 1.575794 0.641797 N -3.313279 0.508381 -1.432249 O -3.544458 2.770870 -1.175399 C -2.030958 -2.079645 1.053833 H -2.724601 -2.898805 0.816775 N -2.953744 -1.733250 -1.726538 H -2.839535 -2.674478 -1.377595 H -3.382500 -1.625414 -2.636895 C -2.707942 2.826096 1.400847 H -3.658003 3.362470 1.400297 H -2.425542 2.586311 2.425441 H -1.940211 3.456176 0.945097 O -1.818358 -2.009558 2.449890 H -2.678868 -1.950324 2.894562 O -0.830808 -2.559261 0.459452 O 0.213917 -1.532958 0.624094 H -0.632774 -1.549068 -1.848699 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_150.log 40 Optimized geometry from 1m5fC_1m5hpmC_150.log C -5.498084 -0.425946 -0.396040 C -3.537240 0.761989 -0.875922 C -2.926472 0.340940 0.357707 C -3.680568 -0.465286 1.163312 H -3.305058 -0.832071 2.112158 N -4.933364 -0.851218 0.822875 N -4.775217 0.379702 -1.210638 O -6.656906 -0.806682 -0.678596 N -2.877354 1.543789 -1.751612 H -3.376639 1.886180 -2.561762 H -2.019787 2.003502 -1.478836 C -5.735110 -1.709996 1.704712 H -6.636552 -1.180552 2.020113 H -6.022321 -2.618855 1.172910 H -5.137665 -1.970543 2.577823 C -1.522765 0.689796 0.772401 H -1.346135 0.437814 1.822227 O -1.203244 2.058944 0.537924 C 5.467739 -0.964812 -0.061588 C 3.237790 -1.201104 -0.724551 C 2.904011 0.112711 -0.246097 C 3.916474 0.820438 0.336330 H 3.764522 1.818585 0.726290 N 5.170176 0.315321 0.442571 N 4.477133 -1.695337 -0.628130 O 6.643891 -1.383919 0.038070 C 1.521561 0.681416 -0.396820 H 1.131840 0.540827 -1.412805 N 2.309168 -1.978991 -1.316542 H 2.563288 -2.925142 -1.568427 H 1.326322 -1.753824 -1.261660 C 6.257309 1.099242 1.044436 H 6.681597 0.554761 1.889873 H 7.041297 1.278056 0.305754 H 5.853436 2.050917 1.387939 O 1.499566 2.036520 -0.033234 H 0.553813 2.281551 0.056909 O 0.685112 -0.113519 0.476397 O -0.686855 -0.111257 -0.055897 H -1.346125 2.558900 1.357230 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_69.log 40 Optimized geometry from 1m5fC_1m5hpmC_69.log C 1.948152 2.289672 0.161067 C 1.339934 0.416539 1.428247 C 2.163923 -0.451200 0.634451 C 2.829158 0.136998 -0.405729 H 3.457644 -0.439152 -1.074268 N 2.743936 1.464514 -0.657751 N 1.281012 1.733598 1.199153 O 1.888470 3.512184 -0.103785 N 0.613435 -0.042056 2.473498 H 0.377252 -1.021795 2.539053 H -0.044524 0.605756 2.887689 C 3.465555 2.077616 -1.781132 H 4.165706 2.827117 -1.406795 H 4.011566 1.298863 -2.312530 H 2.757018 2.556654 -2.459191 C 2.272306 -1.936932 0.850948 H 2.001214 -2.224050 1.870816 O 3.554916 -2.390914 0.521954 C -3.582504 1.015189 0.230629 C -2.837818 -1.175776 -0.126890 C -1.574168 -0.711601 -0.632809 C -1.398401 0.642042 -0.676410 H -0.480898 1.085818 -1.042770 N -2.358667 1.504038 -0.265937 N -3.787233 -0.323391 0.278269 O -4.442502 1.843077 0.608669 C -0.433780 -1.601061 -1.026277 H 0.383990 -1.018328 -1.456950 N -3.104827 -2.490871 -0.027752 H -2.475949 -3.177533 -0.419859 H -4.023188 -2.783291 0.277601 C -2.149238 2.956699 -0.322069 H -2.230162 3.381875 0.679967 H -1.153507 3.149878 -0.719979 H -2.900053 3.415667 -0.968144 O -0.863818 -2.602216 -1.923520 H -0.081556 -3.071714 -2.253799 O 0.043481 -2.192203 0.199609 O 1.394574 -2.690273 -0.053462 H 3.662163 -3.292950 0.862925 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_227.log 40 Optimized geometry from 1m5fC_1m5hpmC_227.log C -4.768770 0.124356 0.323781 C -2.981501 1.244689 -0.687146 C -2.223733 0.029458 -0.816790 C -2.825017 -1.104063 -0.354492 H -2.348464 -2.073585 -0.419554 N -4.061462 -1.083998 0.206447 N -4.201782 1.264843 -0.138494 O -5.903850 0.102419 0.855349 N -2.491776 2.415638 -1.142582 H -1.512595 2.506352 -1.375963 H -3.019800 3.259385 -0.962716 C -4.694560 -2.314693 0.697070 H -4.018180 -3.150725 0.521586 H -4.897714 -2.226624 1.766221 H -5.634112 -2.485909 0.168200 C -0.862823 -0.009202 -1.470529 H -0.905844 0.360718 -2.501379 O -0.290415 -1.286981 -1.532886 C 4.852635 0.099852 -0.090363 C 2.983153 1.272851 0.684463 C 2.187973 0.076925 0.728742 C 2.795952 -1.067724 0.300434 H 2.279454 -2.018064 0.282151 N 4.085275 -1.078244 -0.120375 N 4.265075 1.255674 0.302752 O 6.055122 0.036554 -0.436684 C 0.776879 0.077840 1.245665 H 0.715526 0.475106 2.267999 N 2.468123 2.462574 1.058938 H 1.467865 2.581778 1.143192 H 3.034017 3.290105 0.923806 C 4.723793 -2.320737 -0.572258 H 5.551413 -2.577117 0.092520 H 3.982094 -3.118806 -0.559380 H 5.107135 -2.193158 -1.586177 O 0.250300 -1.225892 1.189990 H -0.606729 -1.229852 1.646285 O -0.074721 1.026276 0.572626 O 0.048606 0.956173 -0.884516 H -0.102470 -1.580713 -0.616112 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_112.log 40 Optimized geometry from 1m5fC_1m5hpmC_112.log C 3.440119 -1.776568 0.236306 C 2.037849 -0.207675 1.269653 C 2.511152 0.849895 0.411759 C 3.478568 0.503192 -0.488480 H 3.900686 1.228528 -1.175290 N 3.961917 -0.759407 -0.584071 N 2.502364 -1.460386 1.158657 O 3.874894 -2.942592 0.085325 N 1.128190 0.017799 2.231572 H 0.772139 -0.766150 2.760951 H 0.683099 0.920249 2.314625 C 4.978803 -1.112257 -1.582865 H 5.845790 -1.555253 -1.089564 H 4.568415 -1.830677 -2.295653 H 5.281278 -0.207217 -2.108663 C 1.973486 2.254043 0.350785 H 2.687661 2.906378 -0.167775 O 1.689576 2.730370 1.644716 C -4.557417 -0.698537 0.146037 C -3.197578 1.097390 -0.480669 C -2.058326 0.238966 -0.651985 C -2.245260 -1.082694 -0.361481 H -1.445211 -1.806775 -0.446739 N -3.449112 -1.560200 0.038417 N -4.390698 0.622023 -0.106608 O -5.660527 -1.187832 0.480985 C -0.729505 0.763990 -1.120356 H -0.827529 1.430617 -1.985793 N -3.110639 2.421665 -0.719100 H -3.915893 2.999439 -0.517061 H -2.214613 2.877889 -0.813923 C -3.642770 -2.986977 0.328122 H -4.016599 -3.111298 1.345862 H -4.363672 -3.413676 -0.372452 H -2.685572 -3.496788 0.224659 O 0.135510 -0.300911 -1.416670 H 0.936602 0.062703 -1.822653 O -0.258401 1.556108 -0.015005 O 0.835071 2.403629 -0.516912 H 1.435563 3.664802 1.576955 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_121.log 40 Optimized geometry from 1m5fC_1m5hpmC_121.log C -3.957741 -1.389029 0.947454 C -2.036707 -0.062183 1.130235 C -2.341018 0.628853 -0.097600 C -3.482891 0.245215 -0.740082 H -3.815701 0.717983 -1.655479 N -4.282883 -0.737271 -0.256853 N -2.834204 -1.027481 1.610002 O -4.729707 -2.284532 1.362950 N -0.945728 0.245227 1.851675 H -0.239647 0.905212 1.535873 H -0.773496 -0.273448 2.702269 C -5.512850 -1.134685 -0.954286 H -5.461469 -2.191960 -1.221208 H -6.376008 -0.972375 -0.305787 H -5.614317 -0.533254 -1.856899 C -1.469190 1.743173 -0.628082 H -1.264725 2.498662 0.134884 O -1.992624 2.440572 -1.728961 C 3.948742 -1.701672 -0.027378 C 3.426915 0.354082 0.962297 C 2.484161 0.676010 -0.076061 C 2.368918 -0.238846 -1.082606 H 1.719802 -0.078880 -1.933025 N 3.066199 -1.403494 -1.079963 N 4.114171 -0.794616 0.963775 O 4.554804 -2.798763 -0.048334 C 1.751053 1.997819 -0.121995 H 2.429892 2.821348 -0.385429 N 3.685614 1.224374 1.960229 H 4.292155 0.924719 2.711913 H 3.055455 1.996645 2.129015 C 2.925805 -2.372444 -2.174325 H 3.893040 -2.531959 -2.654880 H 2.558173 -3.323558 -1.784457 H 2.216509 -1.977097 -2.900709 O 1.157692 2.229679 1.138249 H 0.840075 3.147045 1.169912 O 0.798596 2.090622 -1.176985 O -0.243806 1.073901 -0.968110 H -2.072742 1.834161 -2.483936 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_234.log 40 Optimized geometry from 1m5fC_1m5hpmC_234.log C -4.429653 -0.757566 0.178128 C -3.164928 1.097193 -0.478420 C -1.996986 0.287474 -0.688555 C -2.118436 -1.040954 -0.394331 H -1.288947 -1.727843 -0.502321 N -3.288521 -1.571094 0.037374 N -4.326043 0.569553 -0.074510 O -5.500967 -1.294334 0.542195 N -3.140261 2.426273 -0.706175 H -2.267815 2.920632 -0.825389 H -3.960489 2.969213 -0.470868 C -3.409266 -3.004353 0.334127 H -4.120615 -3.467576 -0.352895 H -2.430598 -3.468967 0.217460 H -3.760492 -3.141465 1.358211 C -0.698351 0.866849 -1.176984 H -0.839860 1.568071 -2.008159 O 0.183881 -0.158906 -1.550275 C 3.231268 -1.834201 0.264425 C 1.956634 -0.164699 1.305469 C 2.482548 0.850121 0.427386 C 3.409470 0.431169 -0.484462 H 3.862139 1.119128 -1.190051 N 3.805549 -0.861794 -0.574991 N 2.337848 -1.445524 1.202332 O 3.579376 -3.029278 0.115219 C 2.018014 2.278948 0.344881 H 2.763537 2.891882 -0.177529 N 1.077955 0.126727 2.279264 H 0.687327 1.054891 2.354426 H 0.670843 -0.631800 2.809171 C 4.781987 -1.290256 -1.584387 H 4.314482 -1.989427 -2.280907 H 5.131674 -0.411938 -2.125725 H 5.626904 -1.781914 -1.098925 O 1.750552 2.784627 1.631696 H 1.528309 3.725970 1.550399 O 0.889014 2.465761 -0.528327 O -0.215922 1.619589 -0.049140 H 0.956643 0.244127 -1.974557 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_113.log 40 Optimized geometry from 1m5fC_1m5hpmC_113.log C 2.903786 1.846828 -0.122292 C 3.079505 -0.452560 0.275283 C 1.777347 -0.701707 -0.281396 C 1.099163 0.393390 -0.737127 H 0.105507 0.322273 -1.157110 N 1.630678 1.640937 -0.679207 N 3.595206 0.779803 0.347332 O 3.358622 3.014307 -0.083729 N 3.816752 -1.460847 0.787489 H 3.591059 -2.419390 0.558230 H 4.761524 -1.254825 1.084603 C 0.891027 2.801112 -1.193754 H 1.430481 3.238794 -2.036744 H -0.093580 2.473057 -1.522825 H 0.787049 3.554264 -0.412049 C 1.169578 -2.084863 -0.272461 H 1.017125 -2.444758 0.747169 O 2.016461 -2.969700 -0.979535 C -2.571158 1.886288 -0.136932 C -2.782338 -0.378353 -0.682828 C -2.062973 -0.781270 0.492782 C -1.619201 0.223490 1.302469 H -1.051344 0.024920 2.201571 N -1.873948 1.527804 1.029619 N -3.020868 0.908181 -0.960499 O -2.756346 3.103060 -0.371247 C -1.770434 -2.223220 0.797538 H -2.682340 -2.833866 0.840001 N -3.267347 -1.295472 -1.545295 H -3.685184 -0.966793 -2.405917 H -2.943225 -2.252052 -1.512902 C -1.365114 2.597752 1.897984 H -0.672304 3.230411 1.341045 H -2.195890 3.207004 2.259142 H -0.848054 2.145269 2.743615 O -1.049200 -2.316411 1.996858 H -1.048199 -3.244185 2.278886 O -1.074144 -2.886631 -0.295290 O -0.109065 -1.990348 -0.912391 H 1.778303 -3.878485 -0.735688 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_299.log 40 Optimized geometry from 1m5fC_1m5hpmC_299.log C -3.390324 1.517335 -0.143739 C -1.543228 0.677254 1.020860 C -1.955387 -0.681151 0.787254 C -3.090019 -0.850471 0.049648 H -3.460643 -1.837245 -0.205269 N -3.809119 0.202285 -0.413987 N -2.255619 1.715958 0.571374 O -4.086933 2.463650 -0.578860 N -0.428938 0.957453 1.730445 H 0.250409 0.229543 1.903129 H -0.080712 1.907684 1.700178 C -5.022149 0.006483 -1.217256 H -4.896761 0.473565 -2.196181 H -5.192204 -1.062475 -1.341228 H -5.878509 0.457847 -0.712354 C -1.176397 -1.882494 1.225332 H -1.628029 -2.803524 0.843901 O -1.048744 -1.892924 2.624649 C 3.903416 1.034093 0.144456 C 3.053610 -1.017306 -0.591238 C 1.797192 -0.425646 -0.950353 C 1.663690 0.908565 -0.698014 H 0.748177 1.440254 -0.916521 N 2.672556 1.640295 -0.163591 N 4.056709 -0.293023 -0.081247 O 4.815477 1.747413 0.624342 C 0.662948 -1.234757 -1.513394 H 0.974279 -1.833787 -2.381215 N 3.280381 -2.334649 -0.780237 H 4.141803 -2.726846 -0.423151 H 2.513989 -2.968747 -0.957892 C 2.489618 3.062543 0.153235 H 3.206868 3.666480 -0.405989 H 1.475344 3.354280 -0.117571 H 2.644457 3.224698 1.221841 O -0.398990 -0.386054 -1.846758 H -1.103583 -0.920470 -2.244490 O 0.259115 -2.303619 -0.623032 O 0.209749 -1.847870 0.761935 H -0.681888 -2.750925 2.894554 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_110.log 40 Optimized geometry from 1m5fC_1m5hpmC_110.log C -4.067520 1.364661 0.190045 C -1.775586 0.957747 -0.043994 C -1.995461 -0.439311 -0.314336 C -3.300308 -0.845051 -0.334975 H -3.582508 -1.867504 -0.552884 N -4.324520 0.011035 -0.100796 N -2.786295 1.801704 0.195988 O -5.040339 2.116142 0.427718 N -0.534886 1.475644 -0.035800 H -0.401253 2.455612 0.174544 H 0.281212 0.901360 -0.174042 C -5.722063 -0.441440 -0.141243 H -6.193418 -0.277985 0.829715 H -6.271127 0.115518 -0.902868 H -5.740270 -1.504138 -0.381138 C -0.859411 -1.410121 -0.552589 H -0.078598 -0.982919 -1.188842 O -1.227681 -2.618590 -1.168790 C 3.207323 1.744627 -0.838784 C 2.843772 -0.568279 -0.833892 C 2.435107 -0.547368 0.547532 C 2.472305 0.666811 1.170171 H 2.175610 0.783628 2.206742 N 2.874161 1.793073 0.529460 N 3.212354 0.547729 -1.473998 O 3.490498 2.816339 -1.420120 C 1.966183 -1.753013 1.304360 H 1.611273 -1.472537 2.301418 N 2.875853 -1.717703 -1.529982 H 3.098838 -1.689341 -2.515888 H 2.517071 -2.575978 -1.137770 C 2.792227 3.103583 1.187804 H 3.740255 3.631685 1.077357 H 1.994132 3.698192 0.736283 H 2.580495 2.948304 2.245248 O 2.987185 -2.716793 1.359013 H 2.733217 -3.401785 1.998546 O 0.882825 -2.456160 0.627088 O -0.328857 -1.640594 0.763215 H -1.770056 -3.142326 -0.556121 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_230.log 40 Optimized geometry from 1m5fC_1m5hpmC_230.log C -5.425326 -0.231622 0.593163 C -3.143180 -0.442080 1.068922 C -2.779578 0.393654 -0.045388 C -3.816375 0.882101 -0.789403 H -3.656497 1.542518 -1.632688 N -5.108423 0.585452 -0.507753 N -4.419672 -0.723938 1.355004 O -6.631650 -0.472018 0.828088 N -2.209036 -0.951356 1.896077 H -2.507413 -1.577018 2.632457 H -1.229846 -0.939593 1.655924 C -6.209263 1.132472 -1.312292 H -6.807019 0.316365 -1.721752 H -6.844688 1.765264 -0.689291 H -5.788781 1.721238 -2.126837 C -1.347582 0.773924 -0.356174 H -0.836710 1.183101 0.521725 O -1.204800 1.735388 -1.368900 C 5.457172 0.408890 -0.141227 C 3.710605 -0.987820 -0.836091 C 2.817790 -0.435169 0.149067 C 3.334005 0.536372 0.959408 H 2.735063 1.011030 1.728803 N 4.615275 0.958687 0.846528 N 4.974860 -0.562601 -0.953228 O 6.629527 0.839402 -0.224251 C 1.374056 -0.812003 0.291232 H 0.942872 -0.368077 1.194124 N 3.300355 -1.947967 -1.683910 H 2.403958 -2.396970 -1.555981 H 3.971429 -2.359052 -2.318569 C 5.159910 1.997135 1.731502 H 6.020674 1.603872 2.275444 H 5.474019 2.860735 1.142028 H 4.385501 2.296643 2.436814 O 1.215390 -2.212983 0.299186 H 0.290734 -2.412828 0.516485 O 0.724789 -0.225022 -0.855333 O -0.720561 -0.466344 -0.728194 H -1.521780 1.362320 -2.208789 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_97.log 40 Optimized geometry from 1m5fC_1m5hpmC_97.log C -5.526058 0.621423 0.581956 C -3.316270 1.310058 0.250876 C -2.933324 0.013533 -0.237304 C -3.907703 -0.943981 -0.241908 H -3.714465 -1.953822 -0.579153 N -5.173110 -0.674464 0.160746 N -4.570890 1.582175 0.627745 O -6.716125 0.835276 0.908306 N -2.418838 2.314622 0.320671 H -1.428493 2.131497 0.242918 H -2.705352 3.186525 0.746048 C -6.212227 -1.711920 0.149027 H -6.614460 -1.843740 1.155287 H -7.020746 -1.420937 -0.524498 H -5.768427 -2.646227 -0.192828 C -1.542260 -0.270488 -0.727753 H -1.177141 0.507011 -1.410135 O -1.482107 -1.538073 -1.322347 C 5.574711 0.512663 0.076113 C 3.445203 0.687350 -0.876225 C 2.916938 -0.319275 0.004651 C 3.783737 -0.831174 0.929022 H 3.473455 -1.586061 1.642687 N 5.075967 -0.430275 0.995939 N 4.726993 1.056808 -0.832313 O 6.784203 0.824273 0.141223 C 1.520291 -0.870943 -0.078338 H 1.330352 -1.587935 0.721509 N 2.664518 1.276629 -1.811233 H 1.656586 1.256716 -1.724986 H 3.065983 2.038079 -2.343766 C 5.996335 -0.981643 1.999909 H 6.394955 -0.175807 2.618744 H 5.451067 -1.688275 2.624597 H 6.822721 -1.493760 1.503232 O 1.253564 -1.564644 -1.288096 H 1.564663 -1.050792 -2.052328 O 0.644342 0.252790 0.091699 O -0.699353 -0.202258 0.454950 H -0.535615 -1.703463 -1.524248 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_218.log 40 Optimized geometry from 1m5fC_1m5hpmC_218.log C -3.844003 1.282451 -0.994938 C -3.042939 -0.883735 -0.613264 C -2.378703 -0.482779 0.600153 C -2.507010 0.832293 0.942787 H -2.067554 1.234086 1.846954 N -3.202640 1.713043 0.178386 N -3.741029 -0.018503 -1.357938 O -4.489162 2.121765 -1.666230 N -3.009411 -2.165478 -1.032660 H -3.411936 -2.382983 -1.934632 H -2.329709 -2.804456 -0.642826 C -3.334431 3.122695 0.569155 H -2.785591 3.283078 1.496725 H -2.925996 3.764693 -0.213642 H -4.387743 3.367635 0.719968 C -1.666246 -1.467958 1.505527 H -2.371879 -2.186609 1.938798 O -0.995030 -0.867319 2.581276 C 3.813471 1.531705 -0.676721 C 2.880782 -0.548362 -1.214887 C 2.354009 -0.706480 0.115409 C 2.603228 0.312776 0.991716 H 2.237921 0.286954 2.012532 N 3.313157 1.408555 0.635553 N 3.584421 0.535831 -1.565533 O 4.461379 2.562581 -0.968349 C 1.478307 -1.836562 0.569194 H 1.403315 -1.868323 1.658854 N 2.673610 -1.481272 -2.161879 H 3.120499 -1.368560 -3.061816 H 2.271300 -2.375815 -1.916101 C 3.588506 2.484237 1.597237 H 4.666201 2.593699 1.733582 H 3.176854 3.425759 1.229235 H 3.122848 2.227858 2.548366 O 1.933226 -3.071223 0.066013 H 1.411819 -3.779389 0.475682 O 0.169231 -1.516545 0.050843 O -0.802505 -2.351185 0.767213 H -0.344051 -0.229136 2.242476 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_286.log 40 Optimized geometry from 1m5fC_1m5hpmC_286.log C -3.559473 -1.833435 0.316972 C -1.789067 -0.753661 -0.778055 C -2.403263 0.538782 -0.598871 C -3.620806 0.540385 0.021816 H -4.167753 1.460896 0.194485 N -4.214777 -0.596677 0.460608 N -2.365762 -1.872854 -0.317409 O -4.112756 -2.857703 0.781424 N -0.627236 -0.901571 -1.438501 H -0.173215 -1.804737 -1.428166 H -0.093762 -0.089907 -1.713001 C -5.526587 -0.569474 1.121575 H -5.436984 -0.939765 2.144798 H -5.890904 0.457290 1.134377 H -6.229834 -1.200502 0.574913 C -1.802573 1.868827 -0.975215 H -2.582719 2.639216 -1.024708 O -1.108955 1.759401 -2.194728 C 3.847305 -1.494176 0.467631 C 2.678707 0.284666 1.443415 C 2.267266 0.779586 0.155744 C 2.703031 0.077029 -0.931655 H 2.438308 0.370564 -1.941642 N 3.480385 -1.025326 -0.809698 N 3.439411 -0.810625 1.563685 O 4.549300 -2.528299 0.539882 C 1.329335 1.932748 -0.044247 H 1.232336 2.191312 -1.101531 N 2.303074 0.904075 2.576273 H 2.644272 0.558967 3.463072 H 1.813670 1.787524 2.544268 C 3.955855 -1.759614 -1.989214 H 3.589712 -1.258850 -2.884774 H 5.047429 -1.776059 -1.998444 H 3.582755 -2.785250 -1.962693 O 1.742291 3.052532 0.708419 H 1.181299 3.805439 0.464198 O 0.054193 1.443606 0.417567 O -0.967696 2.429656 0.056796 H -0.789677 2.641181 -2.444107 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_166.log 40 Optimized geometry from 1m5fC_1m5hpmC_166.log C -2.004660 1.706544 0.469092 C -0.283263 0.694737 1.683844 C 0.726888 1.381062 0.926359 C 0.278089 2.192359 -0.076177 H 0.960935 2.738276 -0.714800 N -1.043984 2.366987 -0.318634 N -1.586099 0.898006 1.472613 O -3.216287 1.898410 0.218664 N 0.045046 -0.167309 2.675321 H 0.970093 -0.572851 2.711210 H -0.703945 -0.736375 3.050639 C -1.507043 3.188416 -1.443732 H -2.120986 4.012595 -1.075118 H -0.637843 3.583347 -1.968665 H -2.102187 2.578008 -2.126164 C 2.197736 1.215158 1.214380 H 2.366569 1.094567 2.293950 O 2.994548 2.266438 0.706777 C -2.004775 -1.706433 -0.469086 C -0.283326 -0.694704 -1.683831 C 0.726791 -1.381101 -0.926361 C 0.277949 -2.192383 0.076168 H 0.960764 -2.738351 0.714780 N -1.044134 -2.366943 0.318625 N -1.586173 -0.897911 -1.472601 O -3.216412 -1.898222 -0.218643 C 2.197647 -1.215287 -1.214393 H 2.366478 -1.094705 -2.293964 N 0.045020 0.167358 -2.675273 H -0.703941 0.736444 -3.050618 H 0.970103 0.572810 -2.711221 C -1.507234 -3.188356 1.443718 H -2.102254 -2.577895 2.126213 H -2.121309 -4.012437 1.075104 H -0.638058 -3.583427 1.968584 O 2.994401 -2.266617 -0.706804 H 2.701871 -3.100537 -1.107150 O 2.749063 0.008185 -0.735995 O 2.749072 -0.008348 0.735978 H 2.702098 3.100369 1.107158 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_174.log 40 Optimized geometry from 1m5fC_1m5hpmC_174.log C 5.488695 0.809281 -0.393457 C 3.320924 1.377477 0.275991 C 2.933166 -0.003981 0.363581 C 3.888973 -0.924025 0.037457 H 3.691825 -1.987491 0.072862 N 5.138183 -0.553162 -0.334663 N 4.555973 1.742438 -0.085965 O 6.656015 1.107942 -0.734855 N 2.452873 2.362428 0.582929 H 1.465172 2.176752 0.681605 H 2.740429 3.321264 0.437981 C 6.161053 -1.552522 -0.670562 H 6.502597 -1.403678 -1.696622 H 7.011496 -1.453889 0.006834 H 5.726269 -2.546343 -0.569667 C 1.554371 -0.415339 0.793569 H 1.223163 0.117600 1.693022 O 1.486244 -1.803365 0.973942 C -5.571292 0.408229 -0.318520 C -3.990863 -1.316854 -0.336037 C -2.909987 -0.397733 -0.091926 C -3.255088 0.917970 0.035622 H -2.519512 1.692884 0.205114 N -4.544105 1.330987 -0.054041 N -5.257981 -0.903628 -0.446115 O -6.743900 0.836148 -0.421116 C -1.476241 -0.875702 -0.056892 H -1.166601 -1.299824 -1.015887 N -3.756461 -2.635119 -0.498622 H -2.870933 -3.034507 -0.219091 H -4.551067 -3.254252 -0.589978 C -4.896829 2.749542 0.084907 H -5.596946 2.878994 0.912439 H -3.988465 3.318200 0.282101 H -5.362255 3.107098 -0.835699 O -1.276568 -1.918316 0.891874 H -1.672116 -1.654612 1.740394 O -0.658506 0.250352 0.234979 O 0.689313 0.024987 -0.286719 H 0.545480 -2.025850 1.142704 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_308.log 40 Optimized geometry from 1m5fC_1m5hpmC_308.log C -3.880190 0.985148 0.125523 C -2.900388 -1.066085 -0.432869 C -1.652290 -0.432686 -0.760589 C -1.607021 0.923370 -0.620883 H -0.710083 1.487451 -0.844819 N -2.676581 1.638901 -0.197782 N -3.958105 -0.361100 -0.011374 O -4.841231 1.679820 0.529161 N -3.049796 -2.397477 -0.550770 H -2.264074 -2.989005 -0.780096 H -3.915306 -2.826022 -0.251861 C -2.589250 3.092135 -0.005597 H -3.321201 3.597060 -0.638853 H -2.790226 3.339445 1.038647 H -1.585261 3.420534 -0.272884 C -0.414404 -1.159913 -1.177138 H 0.425563 -0.467265 -1.274663 O -0.619573 -1.881567 -2.364896 C 3.211982 1.709985 -0.334107 C 1.484764 0.970282 1.057237 C 1.930709 -0.392624 0.971215 C 3.017476 -0.623841 0.177892 H 3.419571 -1.618751 0.036339 N 3.653677 0.381474 -0.472147 N 2.124099 1.964874 0.434478 O 3.839096 2.612179 -0.935017 C 1.209177 -1.503863 1.679533 H 0.945184 -1.217548 2.706810 N 0.408359 1.304288 1.808432 H -0.270256 0.595073 2.051375 H 0.040275 2.241157 1.695795 C 4.812121 0.116498 -1.335621 H 4.589236 0.430094 -2.357422 H 5.681151 0.669047 -0.973936 H 5.024355 -0.952004 -1.318782 O 1.983722 -2.671563 1.664020 H 1.562583 -3.320423 2.248957 O -0.116971 -1.732191 1.147405 O -0.035453 -2.216228 -0.226094 H 0.244085 -2.139598 -2.724693 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_321.log 40 Optimized geometry from 1m5fC_1m5hpmC_321.log C 4.037087 1.238505 0.146096 C 2.055163 0.521582 -0.872664 C 2.183816 -0.793511 -0.297301 C 3.269196 -1.001885 0.504687 H 3.439665 -1.953978 0.995227 N 4.187176 -0.032706 0.734791 N 2.963240 1.478766 -0.643723 O 4.911844 2.103975 0.377052 N 1.012862 0.836618 -1.660269 H 0.307930 0.152285 -1.890729 H 0.916065 1.780011 -2.010475 C 5.353780 -0.272408 1.593398 H 5.347056 0.429697 2.429364 H 5.305707 -1.293303 1.970732 H 6.271980 -0.136123 1.018876 C 1.165327 -1.881776 -0.465653 H 1.492241 -2.818459 -0.003702 O 0.866931 -2.077116 -1.829261 C -3.026147 2.082709 0.717155 C -3.001621 -0.209160 1.194213 C -2.554650 -0.528463 -0.135160 C -2.381891 0.525838 -0.982724 H -2.038895 0.385315 -2.001538 N -2.619724 1.804046 -0.601959 N -3.228318 1.054338 1.576257 O -3.192558 3.280051 1.045104 C -2.137388 -1.894712 -0.579653 H -1.808913 -1.877574 -1.622770 N -3.200078 -1.178195 2.104468 H -3.095783 -2.152806 1.861496 H -3.517014 -0.932693 3.032367 C -2.359955 2.924610 -1.514356 H -3.257855 3.536015 -1.617896 H -1.549289 3.542182 -1.121655 H -2.076154 2.522840 -2.486518 O -3.152673 -2.838957 -0.365450 H -2.928477 -3.654656 -0.842006 O -1.026703 -2.407865 0.235913 O 0.020102 -1.390247 0.260601 H 0.353788 -2.895526 -1.917621 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_346.log 40 Optimized geometry from 1m5fC_1m5hpmC_346.log C -4.211411 -1.109881 0.437730 C -1.897037 -1.016485 0.089946 C -2.011752 0.221511 -0.638426 C -3.274978 0.718598 -0.793839 H -3.459835 1.643202 -1.329537 N -4.362838 0.085446 -0.294506 N -2.973297 -1.632977 0.597318 O -5.238847 -1.646373 0.911802 N -0.705104 -1.600402 0.291944 H 0.140546 -1.217847 -0.106852 H -0.659187 -2.465801 0.812074 C -5.715658 0.626524 -0.479851 H -6.171067 0.825669 0.492065 H -5.647658 1.552910 -1.049129 H -6.331402 -0.093589 -1.022212 C -0.848977 0.996651 -1.181908 H -1.184083 1.801929 -1.844203 O 0.043038 0.137837 -1.854481 C 3.191098 -1.753181 0.285154 C 2.164143 0.046051 1.383018 C 2.465524 0.942659 0.297044 C 3.166555 0.406098 -0.745580 H 3.441899 1.002463 -1.609094 N 3.537005 -0.896855 -0.777510 N 2.544006 -1.240290 1.356452 O 3.509712 -2.962806 0.201941 C 1.997971 2.374450 0.167934 H 2.697349 2.941035 -0.460376 N 1.499941 0.460140 2.474125 H 1.194321 1.420750 2.548664 H 1.284568 -0.205225 3.203667 C 4.258337 -1.456978 -1.927036 H 5.184076 -1.926610 -1.590229 H 3.638935 -2.205452 -2.425972 H 4.489516 -0.650192 -2.621683 O 1.804265 3.036400 1.409560 H 2.671338 3.176486 1.823643 O 0.795512 2.517537 -0.574449 O -0.230046 1.607760 -0.031381 H 0.760735 0.675891 -2.224647 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_214.log 40 Optimized geometry from 1m5fC_1m5hpmC_214.log C -5.437791 0.631701 -0.320826 C -3.149475 0.975645 -0.661741 C -2.814080 -0.274304 -0.031862 C -3.863931 -1.005746 0.447341 H -3.727941 -1.968690 0.923826 N -5.145559 -0.579573 0.332787 N -4.416212 1.384618 -0.793835 O -6.637762 0.969360 -0.437797 N -2.192318 1.773727 -1.176862 H -1.222270 1.647274 -0.929526 H -2.469058 2.676307 -1.540061 C -6.263817 -1.377954 0.850490 H -5.863182 -2.255747 1.356315 H -6.844921 -0.782471 1.556728 H -6.910683 -1.689704 0.027755 C -1.393471 -0.790393 0.034630 H -0.924605 -0.777608 -0.954974 O -1.259205 -2.104182 0.506735 C 5.437792 -0.631697 -0.320831 C 3.149475 -0.975646 -0.661737 C 2.814079 0.274302 -0.031858 C 3.863931 1.005743 0.447347 H 3.727941 1.968688 0.923833 N 5.145558 0.579572 0.332792 N 4.416212 -1.384617 -0.793834 O 6.637763 -0.969354 -0.437806 C 1.393472 0.790394 0.034630 H 0.924607 0.777605 -0.954974 N 2.192318 -1.773729 -1.176860 H 1.222274 -1.647288 -0.929500 H 2.469061 -2.676318 -1.540036 C 6.263817 1.377954 0.850490 H 6.844924 0.782472 1.556727 H 6.910680 1.689702 0.027753 H 5.863184 2.255747 1.356316 O 1.259205 2.104182 0.506734 H 1.536658 2.141365 1.437180 O 0.719891 -0.148864 0.891049 O -0.719894 0.148864 0.891047 H -1.536659 -2.141364 1.437181 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_275.log 40 Optimized geometry from 1m5fC_1m5hpmC_275.log C 3.190485 -1.841774 0.484149 C 2.037399 0.000340 1.365682 C 2.517463 0.861886 0.314916 C 3.362914 0.287714 -0.591462 H 3.775423 0.855884 -1.417995 N 3.723952 -1.016210 -0.523129 N 2.373816 -1.297672 1.415662 O 3.505053 -3.055292 0.485879 N 1.241988 0.458965 2.345577 H 0.896649 -0.184707 3.043533 H 0.936496 1.421809 2.349474 C 4.644735 -1.605723 -1.503587 H 4.150824 -2.418602 -2.039086 H 4.944176 -0.832083 -2.209844 H 5.527481 -1.997665 -0.994479 C 2.080965 2.279725 0.059603 H 2.820723 2.802749 -0.559368 O 1.865143 2.956809 1.275826 C -4.446848 -0.662229 0.294179 C -3.068623 1.127488 -0.312472 C -1.994398 0.242724 -0.678641 C -2.234518 -1.092589 -0.523948 H -1.501806 -1.844629 -0.788051 N -3.417619 -1.557366 -0.050727 N -4.237012 0.668381 0.148674 O -5.523854 -1.131681 0.728347 C -0.696971 0.753427 -1.266938 H -0.875617 1.388439 -2.141287 N -2.946010 2.463243 -0.454950 H -3.697570 3.050459 -0.118241 H -2.036946 2.885827 -0.581025 C -3.664189 -2.997701 0.103065 H -3.871056 -3.228786 1.149793 H -4.522083 -3.293722 -0.503681 H -2.778636 -3.540992 -0.224706 O 0.189849 -0.245095 -1.695763 H 0.481378 -0.769338 -0.931395 O -0.147732 1.558743 -0.216499 O 0.929106 2.374611 -0.796061 H 1.665750 3.885482 1.077517 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_171.log 40 Optimized geometry from 1m5fC_1m5hpmC_171.log C 4.436509 0.760307 0.399252 C 3.114160 -1.161675 0.229311 C 2.096344 -0.457145 -0.500863 C 2.323404 0.870460 -0.728422 H 1.615559 1.487103 -1.266670 N 3.454332 1.484429 -0.302723 N 4.232186 -0.556184 0.645892 O 5.467780 1.364865 0.773232 N 2.988446 -2.476602 0.501103 H 2.100006 -2.945239 0.394159 H 3.687393 -2.914677 1.086327 C 3.690823 2.910408 -0.565633 H 2.838750 3.310463 -1.113942 H 3.805624 3.446783 0.378196 H 4.599476 3.031350 -1.158512 C 0.847938 -1.137154 -0.994238 H 1.068085 -2.062279 -1.542109 O 0.098415 -0.259058 -1.789979 C -3.368407 1.859914 -0.237745 C -2.934740 -0.297014 -1.023920 C -2.569291 -0.761623 0.281732 C -2.623286 0.164797 1.284259 H -2.359639 -0.081227 2.304495 N -3.007958 1.444322 1.055755 N -3.330993 0.956996 -1.249178 O -3.713208 3.051132 -0.409837 C -2.093476 -2.169167 0.525949 H -2.770849 -2.911998 0.080844 N -2.832663 -1.105985 -2.112392 H -2.755392 -2.107897 -2.001140 H -3.263526 -0.779225 -2.968874 C -3.053734 2.429659 2.144212 H -2.389627 3.265055 1.914920 H -4.072303 2.804577 2.262621 H -2.731767 1.946110 3.065618 O -1.949287 -2.388587 1.905336 H -1.796530 -3.335998 2.044982 O -0.883346 -2.477311 -0.185634 O 0.150598 -1.504721 0.209538 H -0.663794 -0.742889 -2.154730 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_44.log 40 Optimized geometry from 1m5fC_1m5hpmC_44.log C -2.009852 1.759140 -0.264674 C -0.086827 1.082762 -1.409645 C 0.772342 1.638328 -0.400502 C 0.147475 2.205182 0.673958 H 0.707955 2.630400 1.498852 N -1.201671 2.273025 0.766330 N -1.414202 1.188714 -1.342648 O -3.251800 1.847699 -0.149773 N 0.430988 0.458971 -2.499032 H 1.356614 0.052948 -2.428220 H -0.227418 -0.052633 -3.075383 C -1.853892 2.804588 1.969718 H -2.480883 2.033093 2.420612 H -1.084085 3.111127 2.677122 H -2.476896 3.662534 1.709251 C 2.272691 1.657140 -0.471962 H 2.695048 2.072941 0.445048 O 2.794865 2.402170 -1.543710 C -2.009956 -1.759037 0.264660 C -0.086907 -1.082752 1.409648 C 0.772242 -1.638359 0.400509 C 0.147354 -2.205185 -0.673955 H 0.707820 -2.630428 -1.498846 N -1.201793 -2.272964 -0.766336 N -1.414288 -1.188635 1.342635 O -3.251909 -1.847540 0.149751 C 2.272590 -1.657242 0.471970 H 2.694929 -2.073036 -0.445050 N 0.430925 -0.458994 2.499040 H 1.356595 -0.053065 2.428273 H -0.227452 0.052642 3.075395 C -1.854032 -2.804506 -1.969724 H -2.480997 -2.032990 -2.420617 H -1.084235 -3.111070 -2.677129 H -2.477064 -3.662432 -1.709259 O 2.794729 -2.402323 1.543700 H 2.270081 -2.256886 2.347417 O 2.842704 -0.326172 0.653072 O 2.842745 0.326042 -0.653036 H 2.270250 2.256684 -2.347440 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_14.log 40 Optimized geometry from 1m5fC_1m5hpmC_14.log C 3.847665 1.590064 0.064535 C 2.033358 0.454319 1.012668 C 2.243789 -0.690166 0.163417 C 3.282418 -0.604418 -0.719081 H 3.536447 -1.414504 -1.392048 N 4.070445 0.496512 -0.794243 N 2.822978 1.534781 0.947033 O 4.613012 2.578263 -0.020879 N 1.048811 0.471727 1.929387 H 0.907952 1.323878 2.455538 H 0.303540 -0.217726 1.952336 C 5.181133 0.576263 -1.752384 H 5.028551 1.423956 -2.423102 H 6.124859 0.707720 -1.219709 H 5.213068 -0.346266 -2.331045 C 1.380289 -1.925876 0.265713 H 1.270140 -2.258832 1.300971 O 1.843763 -3.041080 -0.452266 C -3.658870 1.568789 -0.955532 C -3.136355 -0.711055 -0.946266 C -2.463421 -0.605521 0.320016 C -2.417244 0.640411 0.873219 H -1.932958 0.826920 1.823017 N -2.982611 1.715562 0.267763 N -3.713392 0.343938 -1.532194 O -4.182899 2.582583 -1.473772 C -1.858830 -1.808903 1.009356 H -2.608438 -2.599983 1.152531 N -3.232746 -1.896843 -1.584084 H -2.643276 -2.673198 -1.318524 H -3.637826 -1.908314 -2.510962 C -2.909303 3.052534 0.870825 H -2.417322 3.742061 0.182179 H -3.914067 3.421727 1.085757 H -2.336405 2.988272 1.795255 O -1.229724 -1.491957 2.235288 H -1.901869 -1.357997 2.922391 O -0.906192 -2.476600 0.192115 O 0.103630 -1.488932 -0.223920 H 1.832708 -2.834321 -1.401669 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_163.log 40 Optimized geometry from 1m5fC_1m5hpmC_163.log C 5.551072 0.589375 -0.122965 C 3.385896 1.249940 0.465515 C 2.907920 -0.106343 0.432138 C 3.826049 -1.060698 0.101513 H 3.573710 -2.113058 0.067922 N 5.113286 -0.747089 -0.186642 N 4.660086 1.558464 0.198918 O 6.754235 0.833430 -0.371221 N 2.562254 2.262955 0.801776 H 2.916325 3.209170 0.756006 H 1.560814 2.132811 0.822338 C 6.092546 -1.790393 -0.519724 H 5.584405 -2.753900 -0.537946 H 6.528296 -1.588128 -1.499826 H 6.886920 -1.806153 0.229236 C 1.486933 -0.463981 0.805345 H 1.208425 -0.028351 1.770787 O 1.231173 -1.838817 0.915406 C -5.551072 0.589376 0.122967 C -3.385895 1.249937 -0.465514 C -2.907922 -0.106346 -0.432142 C -3.826051 -1.060700 -0.101511 H -3.573715 -2.113060 -0.067919 N -5.113285 -0.747087 0.186655 N -4.660084 1.558464 -0.198917 O -6.754236 0.833433 0.371215 C -1.486936 -0.463982 -0.805353 H -1.208431 -0.028349 -1.770793 N -2.562251 2.262951 -0.801783 H -1.560809 2.132808 -0.822296 H -2.916317 3.209167 -0.755981 C -6.092544 -1.790391 0.519740 H -6.528336 -1.588088 1.499816 H -6.886888 -1.806196 -0.229251 H -5.584387 -2.753889 0.538030 O -1.231171 -1.838817 -0.915420 H -1.263055 -2.242059 -0.031723 O -0.701100 0.150632 0.224328 O 0.701098 0.150634 -0.224334 H 1.263038 -2.242049 0.031704 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_223.log 40 Optimized geometry from 1m5fC_1m5hpmC_223.log C 4.163429 -1.696284 -0.227423 C 2.137779 -0.830247 0.578668 C 2.552920 0.524586 0.316128 C 3.801593 0.668409 -0.223980 H 4.209297 1.646480 -0.454759 N 4.602870 -0.388469 -0.501946 N 2.935808 -1.873545 0.312512 O 4.929340 -2.651087 -0.496069 N 0.943774 -1.114510 1.129903 H 0.231586 -0.403565 1.189607 H 0.659689 -2.083612 1.180983 C 5.941782 -0.207281 -1.077923 H 6.120245 0.856842 -1.230343 H 6.694433 -0.611310 -0.397951 H 6.006423 -0.730182 -2.033898 C 1.760327 1.782971 0.571187 H 2.433118 2.648067 0.525190 O 1.103384 1.713917 1.812836 C -4.324164 -1.289902 0.366861 C -2.652075 0.152162 1.143124 C -2.461871 0.714022 -0.165238 C -3.231960 0.192358 -1.166851 H -3.154295 0.543011 -2.188074 N -4.143968 -0.781354 -0.934102 N -3.560278 -0.802096 1.373765 O -5.185533 -2.181271 0.543248 C -1.455826 1.794191 -0.441084 H -1.364963 2.506134 0.385417 N -1.940113 0.587526 2.204644 H -2.047178 0.092968 3.080770 H -1.106746 1.150142 2.088776 C -4.963227 -1.332861 -2.021250 H -4.767487 -2.401772 -2.126496 H -6.021859 -1.182419 -1.801837 H -4.704242 -0.820587 -2.947194 O -1.778767 2.472083 -1.631235 H -1.208743 3.253494 -1.696837 O -0.197484 1.104460 -0.565253 O 0.851770 2.131011 -0.488796 H 0.760158 2.597792 2.022066 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_83.log 40 Optimized geometry from 1m5fC_1m5hpmC_83.log C -5.285903 0.714219 0.540618 C -2.972699 1.036148 0.425077 C -2.801276 -0.118896 -0.416621 C -3.937797 -0.808740 -0.729456 H -3.925106 -1.678989 -1.373904 N -5.154461 -0.434239 -0.262240 N -4.175910 1.418073 0.868136 O -6.431853 1.043360 0.923929 N -1.920203 1.800656 0.775537 H -0.971820 1.493071 0.622698 H -2.071646 2.576321 1.406434 C -6.373346 -1.167474 -0.630466 H -6.905139 -1.475797 0.271049 H -7.025734 -0.528036 -1.229074 H -6.093654 -2.048301 -1.207673 C -1.447103 -0.506236 -0.967973 H -0.940649 0.352415 -1.420896 O -1.467379 -1.503666 -1.957772 C 5.296758 0.697309 -0.535829 C 2.985018 1.040318 -0.449485 C 2.800532 -0.093328 0.415383 C 3.923746 -0.802145 0.734882 H 3.886491 -1.670780 1.379561 N 5.146428 -0.447345 0.270019 N 4.196034 1.405899 -0.884556 O 6.450046 1.016049 -0.905539 C 1.447970 -0.466417 0.955525 H 0.916481 0.401606 1.361535 N 1.939890 1.802304 -0.831411 H 0.989011 1.486144 -0.708660 H 2.105399 2.543711 -1.499394 C 6.353414 -1.195575 0.647067 H 6.890711 -1.505034 -0.250722 H 7.006763 -0.566409 1.255509 H 6.057236 -2.076230 1.216222 O 1.560697 -1.471058 1.931466 H 0.716346 -1.529440 2.403537 O 0.719598 -0.933067 -0.192762 O -0.709301 -0.930026 0.182725 H -1.767485 -2.339530 -1.563315 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_261.log 40 Optimized geometry from 1m5fC_1m5hpmC_261.log C 5.415678 0.414846 -0.273806 C 3.705417 -1.156536 -0.570657 C 2.801938 -0.397722 0.254504 C 3.299788 0.751848 0.799642 H 2.696857 1.386147 1.440626 N 4.570557 1.162975 0.570930 N 4.953676 -0.739024 -0.812464 O 6.571857 0.844726 -0.487745 N 3.316497 -2.310944 -1.142989 H 4.002576 -2.860673 -1.642662 H 2.450912 -2.749225 -0.858925 C 5.098225 2.392247 1.177154 H 5.392543 3.095396 0.395722 H 4.322256 2.838957 1.797650 H 5.968705 2.157297 1.792722 C 1.366805 -0.775763 0.507612 H 0.935667 -0.134457 1.284894 O 1.178754 -2.143685 0.832966 C -5.428203 0.005666 0.611648 C -3.159041 -0.085739 1.170499 C -2.767122 0.361089 -0.137798 C -3.778528 0.578018 -1.030964 H -3.586105 0.910425 -2.042864 N -5.078528 0.401954 -0.693299 N -4.443887 -0.235633 1.510362 O -6.642940 -0.116506 0.889618 C -1.329314 0.597880 -0.510097 H -0.796637 1.182822 0.249572 N -2.238583 -0.343694 2.122826 H -1.266710 -0.468843 1.880135 H -2.558206 -0.745169 2.994709 C -6.156340 0.658086 -1.657257 H -6.758333 -0.243192 -1.785919 H -6.795267 1.465450 -1.293932 H -5.711475 0.941324 -2.610292 O -1.239472 1.224436 -1.763125 H -0.328029 1.534015 -1.877465 O -0.743274 -0.720847 -0.542325 O 0.704587 -0.544277 -0.731626 H 1.421203 -2.274010 1.763483 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_258.log 40 Optimized geometry from 1m5fC_1m5hpmC_258.log C 2.159263 -1.597240 -0.245123 C 0.223079 -1.019659 -1.420056 C -0.619927 -1.673322 -0.456970 C 0.015678 -2.227092 0.618435 H -0.533694 -2.715379 1.415390 N 1.363146 -2.197656 0.748387 N 1.552207 -1.034532 -1.320930 O 3.400913 -1.603755 -0.099502 N -0.311369 -0.391789 -2.499989 H 0.325328 0.186397 -3.036842 H -1.259403 -0.040682 -2.431157 C 2.020262 -2.714489 1.955249 H 2.548617 -1.905185 2.463437 H 1.259925 -3.128290 2.616991 H 2.735135 -3.493564 1.684537 C -2.111684 -1.803324 -0.579122 H -2.525847 -2.311929 0.294008 O -2.540782 -2.512938 -1.714346 C 1.839577 1.909581 0.262964 C 0.007249 1.046910 1.430078 C -0.920835 1.566768 0.463508 C -0.370626 2.212599 -0.607820 H -0.985125 2.613064 -1.406336 N 0.966525 2.386168 -0.732840 N 1.319312 1.265100 1.338281 O 3.067475 2.099102 0.121348 C -2.415925 1.442956 0.554917 H -2.888090 1.874005 -0.330369 N -0.429334 0.339393 2.503893 H -1.314132 -0.148542 2.429592 H 0.283464 -0.139301 3.042430 C 1.543420 2.996495 -1.937724 H 2.099255 3.897457 -1.670392 H 2.221475 2.290155 -2.420329 H 0.734860 3.253659 -2.620973 O -2.997348 2.067476 1.671692 H -2.478291 1.899704 2.474930 O -2.855773 0.054291 0.651105 O -2.781967 -0.512233 -0.693358 H -2.004217 -2.275010 -2.488070 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_191.log 40 Optimized geometry from 1m5fC_1m5hpmC_191.log C 5.431106 0.046066 -0.369778 C 3.680199 -1.224838 0.525133 C 2.770611 -0.111085 0.447916 C 3.280869 1.053663 -0.051707 H 2.674149 1.947582 -0.144856 N 4.570131 1.158296 -0.454343 N 4.952484 -1.121232 0.123007 O 6.615887 0.183616 -0.750310 N 3.276265 -2.420161 0.993625 H 2.384396 -2.506735 1.461672 H 3.963669 -3.152585 1.110586 C 5.110740 2.423652 -0.967445 H 5.480211 2.284577 -1.985176 H 4.316686 3.169844 -0.965256 H 5.932746 2.760278 -0.332628 C 1.322104 -0.167202 0.856466 H 0.894451 0.841059 0.886237 O 1.099099 -0.833478 2.088908 C -5.373381 0.507479 0.456387 C -3.113895 1.097157 0.614316 C -2.756829 0.204875 -0.454541 C -3.775991 -0.523883 -1.001442 H -3.603549 -1.231943 -1.802001 N -5.055821 -0.393349 -0.579199 N -4.380669 1.231072 1.025796 O -6.569971 0.603053 0.812905 C -1.338564 0.011875 -0.911101 H -0.757507 0.940993 -0.902660 N -2.188779 1.850036 1.238414 H -1.201651 1.753459 1.054905 H -2.476785 2.440526 2.006820 C -6.143371 -1.175608 -1.181392 H -6.614281 -1.800944 -0.420496 H -6.890838 -0.502411 -1.605549 H -5.727741 -1.804481 -1.968040 O -1.304202 -0.570443 -2.190014 H -0.388430 -0.542549 -2.507344 O -0.776425 -0.871499 0.080866 O 0.676049 -0.931246 -0.155468 H 1.314108 -0.222227 2.810712 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_102.log 40 Optimized geometry from 1m5fC_1m5hpmC_102.log C -5.471827 -0.750528 -0.196640 C -3.236921 -1.230522 0.296542 C -2.914429 0.165496 0.422806 C -3.940072 1.045450 0.227202 H -3.798801 2.114928 0.314147 N -5.193346 0.623673 -0.072677 N -4.473416 -1.644943 -0.000345 O -6.639797 -1.096449 -0.487105 N -2.300332 -2.179519 0.504813 H -1.318562 -1.940243 0.503774 H -2.548483 -3.143993 0.328136 C -6.296109 1.577348 -0.254771 H -6.692725 1.498544 -1.268939 H -7.093849 1.359711 0.457761 H -5.919013 2.585626 -0.087383 C -1.530961 0.627937 0.791507 H -1.177218 0.153837 1.715375 O -1.485479 2.026370 0.903144 C 5.461718 -0.768886 0.191192 C 3.217167 -1.220213 -0.288302 C 2.910391 0.181125 -0.414186 C 3.955737 1.043464 -0.249812 H 3.836415 2.113900 -0.361718 N 5.205569 0.607080 0.045267 N 4.449415 -1.649786 0.005802 O 6.623831 -1.129544 0.487470 C 1.530523 0.672482 -0.794818 H 1.209005 0.252176 -1.753385 N 2.271069 -2.158749 -0.496362 H 1.292058 -1.909128 -0.505819 H 2.510240 -3.127077 -0.329046 C 6.324424 1.546421 0.203825 H 6.722722 1.482920 1.218405 H 7.116116 1.300810 -0.506231 H 5.963613 2.556953 0.015499 O 1.410823 2.065087 -0.921733 H 1.571448 2.480025 -0.057105 O 0.684181 0.157536 0.237508 O -0.696010 0.155828 -0.278427 H -0.623923 2.268649 1.276934 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_68.log 40 Optimized geometry from 1m5fC_1m5hpmC_68.log C 4.665162 0.763997 0.357589 C 3.269896 -1.097945 0.125670 C 2.216442 -0.299389 -0.438855 C 2.452823 1.043031 -0.523215 H 1.718421 1.729332 -0.924476 N 3.628574 1.585774 -0.123013 N 4.443422 -0.566386 0.486067 O 5.756673 1.298814 0.659448 N 3.120238 -2.429012 0.285572 H 2.208155 -2.859316 0.230701 H 3.852797 -2.940467 0.759840 C 3.867531 3.031799 -0.212173 H 4.143999 3.418883 0.770194 H 4.676703 3.235874 -0.916417 H 2.953303 3.516493 -0.552949 C 0.930685 -0.910788 -0.923527 H 1.109955 -1.802216 -1.537048 O 0.173079 0.031967 -1.632274 C -3.799400 1.612097 -0.347362 C -2.898882 -0.415813 -1.078221 C -2.567137 -0.818262 0.256875 C -2.871540 0.077009 1.243735 H -2.661200 -0.127059 2.285359 N -3.459433 1.268163 0.972235 N -3.500394 0.743807 -1.346182 O -4.368003 2.708028 -0.553168 C -1.947864 -2.158010 0.558061 H -2.543598 -2.974444 0.122944 N -2.547514 -1.179747 -2.150053 H -2.972569 -0.944441 -3.038656 H -2.293287 -2.149869 -2.017972 C -3.776156 2.223052 2.042660 H -4.851381 2.410573 2.064292 H -3.457074 1.801260 2.994828 H -3.252260 3.164042 1.863965 O -1.811135 -2.317146 1.945602 H -1.577968 -3.242008 2.120647 O -0.706077 -2.381686 -0.125497 O 0.265920 -1.348836 0.278303 H -0.581271 -0.428633 -2.044374 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_324.log 40 Optimized geometry from 1m5fC_1m5hpmC_324.log C -3.365754 1.610527 -0.747687 C -2.707653 -0.616790 -1.023208 C -2.498040 -0.786746 0.390239 C -2.776654 0.298904 1.170355 H -2.678438 0.274683 2.248185 N -3.201537 1.473796 0.641290 N -3.125167 0.540923 -1.545153 O -3.735981 2.719533 -1.197164 N -2.526748 -1.649732 -1.877845 H -1.918793 -2.410433 -1.603375 H -2.552093 -1.433233 -2.866633 C -3.461483 2.642027 1.491967 H -2.782436 3.453997 1.223725 H -4.491034 2.978362 1.357114 H -3.301882 2.360836 2.532273 C -2.043350 -2.104467 0.980664 H -2.725503 -2.916098 0.702965 O -1.975118 -2.116352 2.384899 C 4.100284 1.439121 0.122194 C 1.841120 0.860959 -0.095104 C 2.159499 -0.541979 -0.175699 C 3.482747 -0.866593 -0.070883 H 3.821554 -1.895567 -0.117828 N 4.444690 0.074880 0.085105 N 2.793187 1.789180 0.040326 O 5.018342 2.282211 0.237936 C 1.161083 -1.636283 -0.461253 H 1.627809 -2.620394 -0.372852 N 0.566890 1.299501 -0.179137 H 0.391232 2.286905 -0.046351 H -0.207963 0.662616 -0.051229 C 5.864946 -0.290776 0.167646 H 6.408840 0.146545 -0.672032 H 6.290351 0.080568 1.101680 H 5.948279 -1.376552 0.133628 O 0.604202 -1.602260 -1.754525 H 0.190393 -0.740405 -1.922530 O 0.170167 -1.485759 0.563057 O -0.818542 -2.564381 0.392723 H -1.324562 -1.463009 2.690351 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_153.log 40 Optimized geometry from 1m5fC_1m5hpmC_153.log C -1.937086 -1.776888 -0.552315 C -0.184966 -0.678793 -1.641122 C 0.804675 -1.381289 -0.872615 C 0.329316 -2.238941 0.077585 H 0.995074 -2.796188 0.724284 N -0.998482 -2.442384 0.257770 N -1.491431 -0.919865 -1.503587 O -3.153848 -2.004969 -0.366593 N 0.175501 0.241658 -2.567556 H -0.562159 0.829917 -2.936021 H 1.092485 0.664951 -2.518649 C -1.492796 -3.289851 1.349883 H -0.638140 -3.688242 1.895635 H -2.114846 -2.697049 2.023755 H -2.087248 -4.111806 0.946512 C 2.282400 -1.199357 -1.111837 H 2.488133 -1.133339 -2.190355 O 3.076830 -2.203206 -0.515519 C -2.100425 1.592403 0.554008 C -0.243568 0.676672 1.635034 C 0.670949 1.475573 0.864119 C 0.106166 2.293632 -0.071200 H 0.695579 2.936290 -0.712528 N -1.236977 2.358919 -0.248578 N -1.567717 0.784811 1.503994 O -3.334116 1.689159 0.365843 C 2.157825 1.425276 1.124181 H 2.350415 1.451067 2.202653 N 0.213306 -0.200025 2.562550 H 1.160842 -0.544814 2.489019 H -0.462054 -0.855928 2.936100 C -1.817362 3.155763 -1.336821 H -2.535476 3.872167 -0.933946 H -1.015269 3.689483 -1.845768 H -2.328034 2.499057 -2.044623 O 2.890951 2.485039 0.567998 H 2.851148 2.433253 -0.400681 O 2.739014 0.149597 0.781774 O 2.792849 0.060512 -0.685277 H 2.905942 -3.044877 -0.966758 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_165.log 40 Optimized geometry from 1m5fC_1m5hpmC_165.log C -5.528400 0.686662 0.107345 C -3.321012 1.228672 -0.443339 C -2.919068 -0.152779 -0.411047 C -3.891120 -1.054933 -0.087026 H -3.700579 -2.120277 -0.052289 N -5.161287 -0.669662 0.191854 N -4.580734 1.605604 -0.198680 O -6.722322 0.994818 0.326067 N -2.437187 2.196691 -0.759144 H -2.740913 3.160360 -0.711311 H -1.443999 2.011951 -0.754302 C -6.197180 -1.655660 0.529004 H -5.736339 -2.640714 0.592977 H -6.648229 -1.400989 1.489541 H -6.972542 -1.659602 -0.239904 C -1.520115 -0.584159 -0.790432 H -1.230885 -0.174622 -1.763705 O -1.331092 -1.970814 -0.886491 C 5.539684 0.669380 -0.090500 C 3.335058 1.240189 0.442773 C 2.918081 -0.134648 0.405544 C 3.876294 -1.049922 0.075632 H 3.659994 -2.108908 0.022370 N 5.154141 -0.681605 -0.187174 N 4.601833 1.600638 0.208672 O 6.740447 0.961247 -0.293898 C 1.515578 -0.549408 0.756232 H 1.188567 -0.109949 1.706378 N 2.459340 2.219064 0.748728 H 1.464258 2.045121 0.736995 H 2.773019 3.179425 0.699825 C 6.178433 -1.680767 -0.521464 H 5.703730 -2.658703 -0.592782 H 6.640096 -1.428424 -1.477587 H 6.947780 -1.698718 0.253243 O 1.412432 -1.948253 0.797854 H 0.557812 -2.175578 1.194588 O 0.695399 0.017685 -0.281804 O -0.691051 0.006123 0.218745 H -1.462414 -2.377690 -0.013960 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_290.log 40 Optimized geometry from 1m5fC_1m5hpmC_290.log C -3.898924 1.017329 0.143540 C -2.941124 -1.048793 -0.398471 C -1.692053 -0.429338 -0.749529 C -1.635240 0.928319 -0.628837 H -0.737077 1.482696 -0.871597 N -2.693976 1.657470 -0.201985 N -3.988467 -0.329786 0.024924 O -4.849759 1.724337 0.549616 N -3.103488 -2.380351 -0.497485 H -3.967406 -2.797086 -0.177699 H -2.323888 -2.982126 -0.720799 C -2.592073 3.111588 -0.024540 H -2.780161 3.369438 1.019584 H -1.588029 3.428887 -0.304738 H -3.326027 3.617448 -0.654649 C -0.465045 -1.172491 -1.169884 H 0.383534 -0.492558 -1.282548 O -0.688779 -1.910349 -2.343228 C 3.245548 1.711711 -0.327739 C 1.490022 0.936468 1.007654 C 1.950487 -0.423810 0.916535 C 3.081873 -0.625448 0.180834 H 3.528317 -1.605514 0.065879 N 3.725328 0.394941 -0.440025 N 2.127648 1.943888 0.404455 O 3.871426 2.626681 -0.910287 C 1.233209 -1.544060 1.631333 H 1.055427 -1.279822 2.679984 N 0.403702 1.252249 1.750831 H -0.271848 0.535570 1.980338 H 0.035818 2.191106 1.656295 C 4.963885 0.165606 -1.197272 H 4.843840 0.517478 -2.223197 H 5.788384 0.706782 -0.728364 H 5.180086 -0.902169 -1.199041 O 1.918325 -2.768386 1.643232 H 1.972681 -3.112620 0.736440 O -0.121779 -1.704787 1.159229 O -0.091991 -2.220687 -0.205375 H 0.168176 -2.183345 -2.708134 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_241.log 40 Optimized geometry from 1m5fC_1m5hpmC_241.log C 2.250420 -1.487254 0.389719 C 0.314838 -1.112470 1.647517 C -0.522621 -1.659730 0.617616 C 0.110710 -2.045672 -0.530619 H -0.436705 -2.442618 -1.375840 N 1.453522 -1.954924 -0.673164 N 1.647009 -1.074239 1.529802 O 3.492651 -1.471967 0.237107 N -0.205511 -0.658296 2.811030 H -1.181662 -0.405992 2.868726 H 0.421273 -0.165876 3.434308 C 2.105023 -2.269455 -1.950615 H 2.804531 -3.098000 -1.823267 H 1.337921 -2.542759 -2.674209 H 2.650235 -1.393850 -2.307512 C -2.023206 -1.744351 0.729103 H -2.348892 -1.708220 1.776477 O -2.565145 -2.886036 0.088509 C 1.464505 2.269783 0.489845 C -0.864762 2.009229 0.504574 C -0.849826 1.372942 -0.788151 C 0.377416 1.246228 -1.377776 H 0.493416 0.781694 -2.351280 N 1.514418 1.685429 -0.789095 N 0.262937 2.442019 1.085690 O 2.541486 2.627896 1.021194 C -2.047850 0.834941 -1.533911 H -1.794374 0.728762 -2.597638 N -2.010047 2.219940 1.175319 H -1.968318 2.625319 2.100158 H -2.887354 1.866376 0.822714 C 2.823069 1.525165 -1.434810 H 3.465222 0.894464 -0.818932 H 2.677031 1.061375 -2.409796 H 3.291672 2.503216 -1.562381 O -3.221475 1.616835 -1.375470 H -3.014524 2.538758 -1.597750 O -2.401085 -0.505099 -1.227842 O -2.710176 -0.610439 0.206223 H -2.062094 -3.667830 0.366436 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_43.log 40 Optimized geometry from 1m5fC_1m5hpmC_43.log C 4.114574 -1.332584 0.558010 C 1.826484 -0.912536 0.307091 C 2.079038 0.328329 -0.372601 C 3.390412 0.682971 -0.518638 H 3.679714 1.603576 -1.009088 N 4.397800 -0.102751 -0.068060 N 2.822324 -1.698301 0.732919 O 5.074914 -2.042416 0.935051 N 0.569085 -1.346415 0.520524 H -0.227201 -0.741161 0.384536 H 0.433140 -2.190983 1.059779 C 5.803366 0.293030 -0.231776 H 6.340558 -0.470095 -0.797664 H 5.840591 1.239756 -0.769462 H 6.272499 0.407918 0.747510 C 0.968425 1.200453 -0.887703 H 0.182380 0.621630 -1.382405 O 1.471428 2.183739 -1.756413 C -3.363598 -1.859921 -0.331419 C -2.924754 -0.306747 1.363485 C -2.419304 0.652620 0.420211 C -2.497540 0.298753 -0.897760 H -2.166073 0.967741 -1.682474 N -2.974313 -0.906023 -1.292229 N -3.350916 -1.515792 0.978410 O -3.723377 -2.991107 -0.729745 C -1.862713 1.991322 0.827327 H -1.399356 1.953120 1.818418 N -2.970455 -0.037198 2.683250 H -2.799755 0.887673 3.049978 H -3.375289 -0.724839 3.304567 C -3.010951 -1.284494 -2.710742 H -2.320041 -2.109956 -2.894887 H -4.020560 -1.595437 -2.983874 H -2.720939 -0.422356 -3.310699 O -2.879038 2.961072 0.765597 H -2.575252 3.758189 1.230566 O -0.841677 2.468086 -0.085367 O 0.404907 1.792047 0.298976 H 0.723018 2.582047 -2.226203 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_35.log 40 Optimized geometry from 1m5fC_1m5hpmC_35.log C 4.635062 0.730582 0.447414 C 3.207701 -1.105371 0.198172 C 2.209791 -0.303704 -0.456935 C 2.502679 1.021228 -0.610630 H 1.817551 1.705575 -1.093542 N 3.675741 1.547076 -0.180100 N 4.366555 -0.586377 0.619274 O 5.706857 1.256033 0.827083 N 3.020321 -2.428498 0.384592 H 2.101290 -2.837428 0.292015 H 3.710406 -2.939487 0.919187 C 3.983994 2.970263 -0.369943 H 4.128952 3.453576 0.598191 H 4.894908 3.074862 -0.962255 H 3.151423 3.440299 -0.892191 C 0.928388 -0.897510 -0.976617 H 1.112664 -1.781984 -1.599166 O 0.193346 0.062583 -1.685574 C -3.760609 1.665856 -0.260569 C -2.900344 -0.341044 -1.091983 C -2.575868 -0.814366 0.221052 C -2.861992 0.036418 1.251589 H -2.653718 -0.222573 2.281250 N -3.428087 1.250171 1.040530 N -3.477925 0.842799 -1.301501 O -4.307567 2.781531 -0.411200 C -1.972288 -2.174301 0.453327 H -2.573959 -2.961304 -0.025247 N -2.570032 -1.060212 -2.200460 H -2.337814 -2.041455 -2.120238 H -2.987286 -0.766859 -3.075581 C -3.721438 2.159543 2.156440 H -4.793485 2.362001 2.196011 H -3.401786 1.690494 3.086158 H -3.184140 3.099299 2.015489 O -1.840867 -2.407132 1.830991 H -1.625523 -3.343859 1.958519 O -0.730307 -2.369733 -0.238063 O 0.235359 -1.347262 0.203956 H -0.570521 -0.379590 -2.100389 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_162.log 40 Optimized geometry from 1m5fC_1m5hpmC_162.log C 4.618895 0.759688 0.441984 C 3.217399 -1.096212 0.191076 C 2.211502 -0.309297 -0.469739 C 2.487721 1.019057 -0.626122 H 1.795092 1.692870 -1.113018 N 3.651731 1.561678 -0.192812 N 4.367528 -0.560389 0.615245 O 5.681244 1.300584 0.826145 N 3.047336 -2.420951 0.380937 H 3.743160 -2.921724 0.917724 H 2.135799 -2.844665 0.281683 C 3.941885 2.988259 -0.386159 H 4.853002 3.102600 -0.976372 H 3.104775 3.445956 -0.912139 H 4.078256 3.476162 0.580912 C 0.936007 -0.917613 -0.986728 H 1.125177 -1.804885 -1.603760 O 0.190945 0.031797 -1.698160 C -3.780435 1.637218 -0.284369 C -2.897004 -0.376132 -1.075689 C -2.552778 -0.815202 0.246451 C -2.862997 0.048115 1.258793 H -2.663779 -0.185186 2.297247 N -3.448390 1.249072 1.024623 N -3.491695 0.794773 -1.308182 O -4.335832 2.745444 -0.457828 C -1.937726 -2.172627 0.508437 H -2.569384 -2.969242 0.096247 N -2.574723 -1.120251 -2.169102 H -3.006175 -0.855987 -3.046383 H -2.322709 -2.094299 -2.065873 C -3.758750 2.173317 2.123716 H -4.832073 2.370815 2.148559 H -3.447320 1.719356 3.063632 H -3.224495 3.113757 1.975530 O -1.766894 -2.472043 1.870855 H -1.146833 -1.837056 2.265868 O -0.727634 -2.382899 -0.228514 O 0.250784 -1.366342 0.199501 H -0.568227 -0.419748 -2.110735 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_188.log 40 Optimized geometry from 1m5fC_1m5hpmC_188.log C 4.522812 0.597612 0.272855 C 3.074692 -1.229828 0.082955 C 2.041959 -0.415929 -0.502687 C 2.341456 0.904921 -0.673787 H 1.645577 1.598532 -1.128543 N 3.539722 1.421895 -0.304881 N 4.256556 -0.719490 0.447077 O 5.613852 1.115459 0.604945 N 2.896091 -2.555119 0.256470 H 3.617344 -3.078349 0.735060 H 1.973592 -2.963023 0.203015 C 3.847735 2.843642 -0.508690 H 3.005366 3.313932 -1.015095 H 4.015502 3.331756 0.453523 H 4.745582 2.942122 -1.121306 C 0.729194 -0.999974 -0.977375 H 0.888780 -1.825121 -1.679387 O -0.112310 -0.092397 -1.636991 C -3.398293 1.870258 -0.207235 C -3.204041 -0.355733 -0.898794 C -2.592950 -0.740797 0.342168 C -2.384761 0.259458 1.247623 H -1.902967 0.077707 2.199537 N -2.772270 1.536424 1.006813 N -3.601489 0.900516 -1.131330 O -3.742274 3.061197 -0.391433 C -2.107290 -2.140436 0.592774 H -2.798626 -2.892723 0.190502 N -3.428606 -1.257770 -1.878501 H -3.755938 -0.914675 -2.772216 H -2.973930 -2.159353 -1.871132 C -2.513173 2.606201 1.978525 H -3.453747 3.069508 2.282175 H -2.019564 2.174541 2.848489 H -1.869054 3.365127 1.529828 O -1.899899 -2.334466 1.968202 H -1.690491 -3.270581 2.111045 O -0.923158 -2.459899 -0.166514 O 0.138677 -1.520350 0.220020 H -0.400601 0.592695 -1.010862 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_250.log 40 Optimized geometry from 1m5fC_1m5hpmC_250.log C 3.333645 1.093264 -0.442252 C 2.549376 -1.051925 -0.960856 C 1.708019 -1.077629 0.204849 C 1.752662 0.028563 1.006858 H 1.153237 0.102854 1.907085 N 2.546100 1.090043 0.725624 N 3.321391 0.003911 -1.247110 O 4.027196 2.106663 -0.688261 N 2.578364 -2.091047 -1.817148 H 2.150365 -2.968651 -1.552605 H 3.249982 -2.077605 -2.572730 C 2.603199 2.257404 1.615307 H 3.620880 2.384789 1.990395 H 2.307375 3.156108 1.072205 H 1.923780 2.093515 2.450850 C 0.717126 -2.165601 0.533341 H 0.392327 -2.087505 1.571957 O 1.165914 -3.481773 0.254766 C -2.180116 2.282153 -0.841193 C -2.879282 0.051885 -0.934116 C -2.342695 -0.224045 0.367582 C -1.703020 0.809548 0.987780 H -1.237542 0.694056 1.957199 N -1.609286 2.037704 0.419957 N -2.810016 1.269286 -1.484042 O -2.080475 3.432415 -1.329319 C -2.361881 -1.604798 0.960132 H -3.356663 -2.068033 0.917785 N -3.500701 -0.910043 -1.649600 H -3.404829 -1.884071 -1.399642 H -3.759143 -0.698613 -2.604623 C -0.880902 3.127376 1.082223 H -1.554629 3.967468 1.262189 H -0.488082 2.761593 2.029706 H -0.056703 3.458484 0.448371 O -1.887648 -1.558633 2.280512 H -2.040846 -2.425296 2.687386 O -1.603652 -2.544558 0.152202 O -0.384530 -1.896750 -0.333977 H 1.628305 -3.824152 1.035411 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_94.log 40 Optimized geometry from 1m5fC_1m5hpmC_94.log C -3.790416 1.378051 -1.010659 C -2.922106 -0.789054 -0.847608 C -2.450269 -0.557200 0.493151 C -2.705523 0.680439 1.008954 H -2.421398 0.950325 2.018059 N -3.345899 1.641370 0.295512 N -3.562725 0.155112 -1.546922 O -4.383185 2.290003 -1.633767 N -2.759450 -1.988090 -1.443760 H -3.018081 -2.073002 -2.417918 H -2.103106 -2.655176 -1.060615 C -3.608706 2.968143 0.867336 H -3.118919 3.735489 0.264524 H -4.683548 3.159332 0.881678 H -3.218427 2.997174 1.884186 C -1.808242 -1.640307 1.335417 H -2.525899 -2.436710 1.565639 O -1.314913 -1.182230 2.566989 C 3.936495 1.480804 -0.674799 C 2.896212 -0.568667 -1.122901 C 2.344678 -0.630132 0.206350 C 2.632357 0.420472 1.031803 H 2.250900 0.468966 2.045739 N 3.407973 1.455182 0.631637 N 3.663597 0.455450 -1.516591 O 4.645132 2.458148 -1.005998 C 1.435282 -1.715654 0.697880 H 1.291879 -1.663787 1.780532 N 2.649511 -1.536258 -2.023911 H 3.105229 -1.492597 -2.925498 H 2.187072 -2.390310 -1.743560 C 3.718445 2.570761 1.534265 H 3.350717 3.505957 1.107776 H 3.234175 2.388166 2.493013 H 4.798395 2.642707 1.676805 O 1.917145 -2.985167 0.321423 H 1.377927 -3.659155 0.764476 O 0.167550 -1.433729 0.065196 O -0.815642 -2.381619 0.606502 H -0.675906 -0.465929 2.415514 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_93.log 40 Optimized geometry from 1m5fC_1m5hpmC_93.log C -3.407148 1.120516 0.252063 C -2.813697 -1.121833 -0.068970 C -1.550230 -0.751587 -0.646330 C -1.306614 0.587155 -0.762816 H -0.389290 0.961524 -1.199758 N -2.197877 1.518785 -0.348531 N -3.688781 -0.201925 0.355659 O -4.186789 2.010877 0.662162 N -3.152800 -2.416773 0.078267 H -2.600714 -3.139903 -0.362789 H -4.082238 -2.642612 0.406771 C -1.900341 2.953147 -0.458713 H -1.827569 3.394523 0.537214 H -0.951396 3.073346 -0.979835 H -2.693102 3.454471 -1.016412 C -0.468500 -1.718791 -1.044741 H 0.337156 -1.189469 -1.561777 O -0.921639 -2.819450 -1.822460 C 1.844476 2.284392 0.211338 C 1.270358 0.369959 1.431660 C 2.105728 -0.464226 0.614215 C 2.749693 0.158799 -0.419245 H 3.383939 -0.389415 -1.105567 N 2.640022 1.490446 -0.638857 N 1.192166 1.691605 1.238374 O 1.770885 3.513053 -0.017594 C 2.262059 -1.947774 0.815827 H 2.004404 -2.251263 1.834399 N 0.551882 -0.127626 2.464986 H 0.324299 -1.111235 2.497588 H -0.117238 0.499655 2.893035 C 3.336154 2.141885 -1.756802 H 4.035017 2.888353 -1.373944 H 3.880535 1.384013 -2.319273 H 2.610887 2.631998 -2.408793 O 3.557891 -2.358069 0.480205 H 3.696725 -3.257498 0.817393 O 1.409618 -2.725075 -0.092462 O 0.044948 -2.266778 0.164460 H -1.154647 -2.494404 -2.706938 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_209.log 40 Optimized geometry from 1m5fC_1m5hpmC_209.log C 3.294059 1.732525 -0.632878 C 2.745808 -0.532634 -0.829940 C 2.358606 -0.609726 0.553234 C 2.444836 0.551383 1.268463 H 2.157587 0.597693 2.313117 N 2.900682 1.702094 0.717960 N 3.207778 0.597180 -1.371443 O 3.710395 2.813554 -1.106467 N 2.685718 -1.622417 -1.630971 H 2.864748 -1.480952 -2.617471 H 2.074242 -2.390573 -1.382969 C 2.962642 2.949043 1.490989 H 2.334049 3.706843 1.019184 H 2.604820 2.753436 2.501189 H 3.991691 3.311411 1.528643 C 1.897498 -1.862203 1.245896 H 1.553892 -1.629711 2.256430 O 2.871973 -2.867813 1.368213 C -4.057058 1.417915 0.075330 C -1.800247 1.036764 -0.419572 C -1.986864 -0.387627 -0.394980 C -3.242978 -0.828748 -0.079278 H -3.472965 -1.885108 -0.015002 N -4.263800 0.025893 0.159817 N -2.817432 1.881796 -0.208110 O -5.032941 2.175194 0.277785 C -0.881559 -1.376348 -0.629263 H -0.066603 -0.968576 -1.232683 N -0.599392 1.588622 -0.680961 H -0.506620 2.594147 -0.631493 H 0.248766 1.043247 -0.707699 C -5.605715 -0.462688 0.504741 H -5.898646 -0.074718 1.482199 H -6.326931 -0.127320 -0.242883 H -5.585779 -1.551607 0.532709 O -1.387005 -2.544199 -1.231928 H -0.633577 -3.100278 -1.486124 O -0.374096 -1.656162 0.691249 O 0.804308 -2.520025 0.542519 H 3.351213 -2.980433 0.531379 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_107.log 40 Optimized geometry from 1m5fC_1m5hpmC_107.log C -4.688151 -1.067180 -0.139763 C -2.503556 -1.119980 0.697092 C -2.413948 0.315616 0.698172 C -3.512591 0.986489 0.244902 H -3.547067 2.067284 0.209090 N -4.627612 0.336252 -0.176669 N -3.607392 -1.759720 0.294106 O -5.742101 -1.630110 -0.518850 N -1.476776 -1.880157 1.135357 H -0.551558 -1.475786 1.202234 H -1.547996 -2.881987 1.014381 C -5.799362 1.075434 -0.665430 H -6.669241 0.846620 -0.046713 H -5.586555 2.142811 -0.615381 H -6.012250 0.792398 -1.698237 C -1.209306 1.047984 1.235350 H -1.068385 0.847627 2.307803 O -1.335912 2.419981 0.983036 C 4.688153 -1.067180 0.139758 C 2.503555 -1.119980 -0.697089 C 2.413948 0.315616 -0.698170 C 3.512592 0.986490 -0.244905 H 3.547068 2.067284 -0.209095 N 4.627614 0.336252 0.176665 N 3.607393 -1.759720 -0.294108 O 5.742104 -1.630109 0.518842 C 1.209305 1.047984 -1.235347 H 1.068382 0.847628 -2.307800 N 1.476772 -1.880158 -1.135344 H 0.551556 -1.475786 -1.202237 H 1.547997 -2.881988 -1.014383 C 5.799364 1.075434 0.665426 H 6.012251 0.792400 1.698233 H 6.669244 0.846617 0.046710 H 5.586559 2.142811 0.615374 O 1.335909 2.419981 -0.983032 H 0.641562 2.883286 -1.476529 O -0.027794 0.519247 -0.734350 O 0.027793 0.519247 0.734354 H -0.641563 2.883286 1.476531 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_283.log 40 Optimized geometry from 1m5fC_1m5hpmC_283.log C 3.384730 1.968918 -0.091336 C 3.621437 -0.360545 -0.139179 C 2.197413 -0.555668 -0.226490 C 1.436940 0.579745 -0.227191 H 0.356863 0.541260 -0.262164 N 1.989996 1.817323 -0.168130 N 4.165274 0.861015 -0.078943 O 3.856927 3.128708 -0.038614 N 4.462251 -1.412487 -0.076849 H 5.457504 -1.233321 -0.087235 H 4.133996 -2.341129 -0.306083 C 1.149880 3.022737 -0.164182 H 1.361470 3.630444 -1.046268 H 0.102653 2.723007 -0.169492 H 1.352879 3.612564 0.731467 C 1.570897 -1.936287 -0.173454 H 1.679058 -2.384778 0.816370 O 2.153124 -2.855495 -1.072985 C -3.697399 1.150595 -0.677424 C -3.039287 -1.083736 -0.451252 C -2.143355 -0.767995 0.630483 C -2.094730 0.545156 0.998792 H -1.470849 0.895549 1.811162 N -2.836816 1.497119 0.377504 N -3.778744 -0.147444 -1.056174 O -4.358427 2.059003 -1.232791 C -1.339813 -1.834019 1.344170 H -1.995213 -2.585682 1.800068 N -3.189764 -2.354250 -0.878808 H -2.513582 -3.061085 -0.624118 H -3.767719 -2.519327 -1.692399 C -2.739017 2.909023 0.768711 H -2.397710 3.506551 -0.078648 H -3.716957 3.272913 1.090357 H -2.028955 2.997839 1.590161 O -0.519654 -1.351759 2.375255 H 0.095993 -0.682364 2.034287 O -0.603042 -2.655071 0.414373 O 0.176177 -1.771919 -0.448818 H 2.178166 -2.456644 -1.958917 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_187.log 40 Optimized geometry from 1m5fC_1m5hpmC_187.log C 2.720570 -0.614617 0.445024 C 0.658796 -0.666391 1.543787 C 0.167110 -1.714465 0.693035 C 1.011827 -2.123161 -0.298352 H 0.743384 -2.896781 -1.007622 N 2.251825 -1.594125 -0.448913 N 1.898424 -0.181290 1.430977 O 3.886145 -0.182180 0.297582 N -0.108209 -0.158976 2.539385 H 0.230440 0.691179 2.972638 H -1.114352 -0.241165 2.482447 C 3.138826 -2.024931 -1.537611 H 3.389209 -1.168000 -2.166566 H 4.057623 -2.447078 -1.126289 H 2.624685 -2.778046 -2.133894 C -1.206252 -2.310283 0.894560 H -1.454661 -2.348227 1.959603 O -1.353903 -3.627323 0.422928 C 0.446274 2.770833 0.277798 C -1.655051 1.734713 0.318128 C -1.345186 0.952116 -0.850211 C -0.108420 1.155902 -1.396519 H 0.215064 0.615256 -2.279559 N 0.779035 2.034254 -0.875419 N -0.781328 2.616825 0.824165 O 1.300684 3.560667 0.743874 C -2.247096 -0.062258 -1.512943 H -1.962168 -0.172611 -2.567685 N -2.834795 1.616895 0.951165 H -3.551701 1.004523 0.588046 H -3.024092 2.198421 1.755454 C 2.111386 2.216641 -1.465229 H 2.877519 2.045946 -0.709248 H 2.237267 1.501867 -2.278240 H 2.209500 3.233367 -1.852802 O -3.629758 0.241738 -1.404094 H -3.792223 1.095894 -1.836806 O -2.078214 -1.396813 -1.064180 O -2.254029 -1.459230 0.394236 H -1.244247 -3.649093 -0.540574 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_52.log 40 Optimized geometry from 1m5fC_1m5hpmC_52.log C -3.814889 1.584704 -0.371966 C -2.888084 -0.444475 -1.065977 C -2.546415 -0.818955 0.276873 C -2.878767 0.084675 1.246544 H -2.684617 -0.097276 2.296018 N -3.480825 1.264205 0.954122 N -3.503462 0.702469 -1.354621 O -4.392190 2.671703 -0.598943 N -2.536643 -1.225763 -2.125170 H -2.271582 -2.190345 -1.975702 H -2.972988 -1.013238 -3.014116 C -3.816281 2.230184 2.008798 H -4.893762 2.405019 2.021681 H -3.497593 1.826322 2.968860 H -3.303085 3.175000 1.819584 C -1.919570 -2.156858 0.607715 H -2.542880 -2.977348 0.231031 O -1.756395 -2.387845 1.984136 C 4.652454 0.791197 0.347787 C 3.282146 -1.089553 0.116795 C 2.216509 -0.304648 -0.443710 C 2.434255 1.041236 -0.526721 H 1.689519 1.718083 -0.924872 N 3.603474 1.599337 -0.129722 N 4.449460 -0.542318 0.474128 O 5.736780 1.340903 0.648463 C 0.936682 -0.930143 -0.925075 H 1.121133 -1.823366 -1.534343 N 3.150883 -2.422270 0.276678 H 3.892450 -2.924512 0.746797 H 2.245571 -2.866398 0.219837 C 3.821784 3.048768 -0.217094 H 4.090373 3.439064 0.766194 H 4.629582 3.264843 -0.919249 H 2.901683 3.520829 -0.559664 O 0.169556 0.003084 -1.634583 H -0.581058 -0.464778 -2.045439 O 0.279453 -1.369876 0.281669 O -0.703724 -2.397063 -0.111079 H -1.149748 -1.725556 2.354369 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_236.log 40 Optimized geometry from 1m5fC_1m5hpmC_236.log C 2.917382 0.425351 -0.467327 C 1.250398 -0.828537 -1.525799 C 1.007972 -1.601082 -0.336115 C 1.775704 -1.295295 0.749149 H 1.649467 -1.807199 1.695880 N 2.725974 -0.328569 0.706876 N 2.185305 0.127945 -1.568225 O 3.773222 1.339132 -0.452833 N 0.528779 -1.034031 -2.642982 H 0.750910 -0.503615 -3.474566 H -0.109961 -1.812940 -2.718847 C 3.458711 0.064745 1.917593 H 4.533779 0.009859 1.738332 H 3.195294 1.088163 2.193782 H 3.188313 -0.613604 2.726112 C -0.098989 -2.610479 -0.210052 H -0.142065 -3.015800 0.802712 O -0.029286 -3.646492 -1.177427 C -1.250020 2.756304 -0.529489 C -2.628961 0.901054 -0.171456 C -1.752195 0.380075 0.838801 C -0.631782 1.113962 1.102211 H 0.093910 0.804066 1.841653 N -0.370507 2.278242 0.457223 N -2.370784 2.048508 -0.809019 O -0.963120 3.825234 -1.117501 C -2.038035 -0.904434 1.564347 H -3.013360 -0.886234 2.069890 N -3.770145 0.258054 -0.497844 H -4.303252 0.604791 -1.284338 H -3.908795 -0.705085 -0.224401 C 0.861829 3.032768 0.722849 H 1.425175 2.521954 1.502738 H 1.464478 3.090917 -0.184932 H 0.613185 4.043285 1.052624 O -1.006256 -1.176969 2.470681 H -1.297046 -1.892969 3.056412 O -2.256033 -2.020925 0.656687 O -1.365373 -1.966176 -0.486050 H 0.902295 -3.813646 -1.391974 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_270.log 40 Optimized geometry from 1m5fC_1m5hpmC_270.log C 3.276801 2.015106 -0.073417 C 3.585596 -0.305332 -0.106379 C 2.174149 -0.543252 -0.255455 C 1.380298 0.567555 -0.300979 H 0.305537 0.495865 -0.392434 N 1.893299 1.821879 -0.221403 N 4.088833 0.931432 -0.022052 O 3.711692 3.187854 0.005256 N 4.454013 -1.332488 -0.003687 H 5.442739 -1.120552 0.015743 H 4.168432 -2.262787 -0.278718 C 1.018443 3.001441 -0.271718 H 1.303145 3.640930 -1.109329 H -0.009631 2.667727 -0.401217 H 1.105490 3.568638 0.657050 C 1.589434 -1.937226 -0.231257 H 1.698701 -2.398894 0.754838 O 2.222151 -2.725662 -1.216618 C -3.662504 1.141067 -0.634033 C -3.006730 -1.095755 -0.424739 C -2.087132 -0.784304 0.638250 C -2.019339 0.529762 1.000708 H -1.371672 0.878707 1.794930 N -2.770757 1.485058 0.395997 N -3.755558 -0.156330 -1.012736 O -4.338425 2.050797 -1.168617 C -1.281359 -1.855479 1.340639 H -1.936802 -2.600361 1.807455 N -3.169575 -2.365552 -0.850321 H -2.487498 -3.072816 -0.612569 H -3.762101 -2.527548 -1.654041 C -2.656696 2.897148 0.782219 H -2.364772 3.495942 -0.082304 H -3.617279 3.257533 1.156446 H -1.902075 2.988453 1.562659 O -0.443218 -1.381245 2.360885 H 0.171256 -0.712811 2.016676 O -0.566858 -2.688533 0.402632 O 0.184165 -1.831971 -0.508713 H 2.052911 -3.660336 -1.017408 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_167.log 40 Optimized geometry from 1m5fC_1m5hpmC_167.log C -0.565949 -2.685049 -0.052581 C 1.580054 -1.890941 0.446062 C 1.552960 -0.976845 -0.667699 C 0.415415 -0.985606 -1.423890 H 0.293990 -0.325348 -2.274937 N -0.622478 -1.816596 -1.158466 N 0.555154 -2.711264 0.706965 O -1.555463 -3.416526 0.180911 N 2.639431 -1.951780 1.273552 H 2.638840 -2.634120 2.019093 H 3.488787 -1.447469 1.061004 C -1.842059 -1.799504 -1.976747 H -2.711882 -1.648534 -1.337353 H -1.769600 -0.986247 -2.698347 H -1.950920 -2.750008 -2.504254 C 2.633768 0.009852 -0.999612 H 2.495459 0.410476 -2.007224 O 3.897120 -0.579006 -0.837254 C -2.581173 0.261818 0.870299 C -0.390398 0.817240 1.472811 C -0.307238 1.821588 0.452096 C -1.400667 1.944775 -0.359468 H -1.429357 2.660858 -1.171551 N -2.514489 1.195326 -0.181993 N -1.503892 0.106609 1.675793 O -3.640022 -0.388458 1.022843 C 0.889448 2.714641 0.259491 H 1.450295 2.856597 1.188349 N 0.649954 0.580947 2.310380 H 0.575803 -0.251208 2.882230 H 1.585250 0.791661 1.985636 C -3.677228 1.335380 -1.066363 H -4.540773 1.677947 -0.492073 H -3.441678 2.061293 -1.843888 H -3.912718 0.373588 -1.524066 O 0.475574 3.938995 -0.282954 H 1.224753 4.555282 -0.256176 O 1.832650 2.203885 -0.734114 O 2.635877 1.165091 -0.095361 H 4.570499 0.036593 -1.169022 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_41.log 40 Optimized geometry from 1m5fC_1m5hpmC_41.log C -3.999970 1.141876 0.186579 C -3.195372 -1.000530 -0.311091 C -1.887719 -0.485844 -0.621142 C -1.725883 0.865948 -0.509897 H -0.776383 1.343114 -0.721581 N -2.737746 1.681660 -0.131790 N -4.192494 -0.194301 0.074052 O -4.903401 1.925236 0.557307 N -3.459376 -2.317468 -0.388190 H -4.404665 -2.638246 -0.228809 H -2.783767 -2.954189 -0.787528 C -2.535215 3.129345 0.004453 H -2.735975 3.435007 1.033045 H -1.502187 3.362189 -0.251439 H -3.210667 3.664145 -0.666086 C -0.692001 -1.334789 -0.929585 H 0.163229 -0.723915 -1.231922 O -0.990418 -2.300025 -1.912479 C 2.968514 2.007344 -0.130359 C 1.520173 0.641425 1.102623 C 2.203671 -0.549752 0.682820 C 3.244658 -0.369870 -0.186826 H 3.811677 -1.207490 -0.573909 N 3.632593 0.858617 -0.601459 N 1.916795 1.857035 0.709074 O 3.373179 3.128500 -0.513475 C 1.830115 -1.939513 1.128682 H 1.317637 -1.937009 2.095071 N 0.462194 0.594790 1.949138 H -0.082691 -0.255356 2.009108 H -0.063199 1.454815 2.052637 C 4.772698 1.036374 -1.511424 H 5.556049 1.611026 -1.013093 H 5.157925 0.055735 -1.789217 H 4.450582 1.571159 -2.406578 O 2.968387 -2.754639 1.151743 H 2.742453 -3.586003 1.598676 O 0.937092 -2.615056 0.181783 O -0.366186 -1.966948 0.327343 H -0.165019 -2.745934 -2.160938 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_138.log 40 Optimized geometry from 1m5fC_1m5hpmC_138.log C 5.421512 -0.580482 -0.110013 C 3.151608 -1.071678 -0.397043 C 2.790436 0.317091 -0.314120 C 3.812646 1.195213 -0.084300 H 3.638198 2.259340 0.008124 N 5.097963 0.783844 0.023762 N 4.424758 -1.474507 -0.312589 O 6.624660 -0.915987 -0.026207 N 2.220188 -2.028271 -0.588965 H 1.237488 -1.838846 -0.459770 H 2.515185 -2.995345 -0.562162 C 6.184948 1.737335 0.281973 H 6.681220 1.483728 1.220843 H 6.914842 1.699299 -0.528711 H 5.763834 2.739830 0.349519 C 1.371558 0.797542 -0.446195 H 0.841838 0.314424 -1.274819 O 1.329786 2.193015 -0.585103 C -5.499399 0.085729 -0.328293 C -3.699848 -1.394544 -0.125136 C -2.791995 -0.327393 0.200368 C -3.325597 0.928444 0.240099 H -2.730478 1.803434 0.466956 N -4.640193 1.153500 -0.015788 N -4.993266 -1.170696 -0.379098 O -6.707837 0.334672 -0.546520 C -1.328801 -0.608787 0.429045 H -0.876305 -1.052091 -0.466083 N -3.259030 -2.667161 -0.219996 H -2.371765 -2.926028 0.189745 H -3.942262 -3.399977 -0.358512 C -5.201835 2.510129 0.044118 H -5.966285 2.562184 0.821993 H -4.399987 3.211485 0.272207 H -5.652976 2.767414 -0.915938 O -1.188163 -1.493329 1.521861 H -0.296572 -1.876198 1.486093 O -0.687905 0.641048 0.687629 O 0.747205 0.377782 0.789351 H 0.437721 2.441183 -0.871884 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_326.log 40 Optimized geometry from 1m5fC_1m5hpmC_326.log C -3.547703 -1.821747 0.337401 C -1.775619 -0.759424 -0.771752 C -2.390822 0.535369 -0.615396 C -3.607623 0.547347 0.006468 H -4.153972 1.470659 0.165367 N -4.201855 -0.582373 0.463331 N -2.353126 -1.871392 -0.294849 O -4.102746 -2.838835 0.815429 N -0.611076 -0.915666 -1.425354 H -0.154286 -1.817118 -1.400023 H -0.082076 -0.106898 -1.716772 C -5.510556 -0.543059 1.129894 H -5.872772 0.484563 1.130209 H -6.218091 -1.180120 0.595955 H -5.416719 -0.899188 2.157746 C -1.789967 1.859589 -1.012362 H -2.572624 2.625670 -1.085591 O -1.083198 1.728673 -2.222278 C 3.803555 -1.518242 0.459114 C 2.677362 0.280601 1.447214 C 2.255125 0.780317 0.165538 C 2.677489 0.077552 -0.926963 H 2.412770 0.379546 -1.934758 N 3.442387 -1.035275 -0.814085 N 3.418098 -0.828697 1.559755 O 4.482392 -2.568465 0.524404 C 1.328948 1.952634 -0.024175 H 1.278343 2.242103 -1.077611 N 2.328361 0.910475 2.584036 H 2.702000 0.574499 3.461469 H 1.908143 1.829132 2.547022 C 3.908184 -1.767569 -1.998729 H 3.526555 -2.790124 -1.976548 H 3.544021 -1.259333 -2.890875 H 4.999598 -1.793424 -2.011139 O 1.646865 3.075262 0.783433 H 2.279971 3.631159 0.303787 O 0.056749 1.471877 0.400441 O -0.968756 2.446857 0.014453 H -0.761061 2.606215 -2.482637 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_332.log 40 Optimized geometry from 1m5fC_1m5hpmC_332.log C 3.749122 1.765279 0.040208 C 3.607352 -0.569668 -0.015386 C 2.209126 -0.529186 -0.347917 C 1.658211 0.713371 -0.481764 H 0.615614 0.858946 -0.726627 N 2.388552 1.843144 -0.303076 N 4.325366 0.545002 0.165353 O 4.381684 2.832413 0.218135 N 4.239830 -1.747797 0.162487 H 3.815334 -2.608024 -0.156474 H 5.237933 -1.737169 0.325354 C 1.758017 3.166337 -0.395630 H 1.866842 3.693684 0.554150 H 2.230358 3.752490 -1.186257 H 0.700543 3.032784 -0.620426 C 1.398601 -1.802654 -0.450299 H 1.386921 -2.343935 0.498608 O 1.919759 -2.715952 -1.396209 C -3.603307 1.582370 -0.023188 C -1.789604 0.452408 0.944224 C -2.310720 -0.828524 0.540115 C -3.502124 -0.805529 -0.130070 H -3.971742 -1.718672 -0.479408 N -4.157645 0.347017 -0.406508 N -2.429447 1.592782 0.649355 O -4.225486 2.630017 -0.316196 C -1.622021 -2.160366 0.688778 H -2.353442 -2.978229 0.668562 N -0.655886 0.568256 1.662388 H -0.251998 1.490460 1.762123 H -0.058790 -0.237189 1.789939 C -5.426654 0.346450 -1.147133 H -5.311296 0.905634 -2.077692 H -5.700402 -0.683904 -1.371356 H -6.209828 0.811714 -0.545918 O -0.852084 -2.188129 1.864228 H -0.486109 -3.080459 1.970479 O -0.832423 -2.513968 -0.468493 O 0.068898 -1.411129 -0.778326 H 2.075920 -2.244705 -2.231795 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_133.log 40 Optimized geometry from 1m5fC_1m5hpmC_133.log C -4.124270 1.489500 0.196105 C -1.840313 0.987229 0.150040 C -2.094960 -0.382164 -0.211167 C -3.408286 -0.732946 -0.346174 H -3.712137 -1.732365 -0.631404 N -4.412757 0.154693 -0.145428 N -2.831143 1.866495 0.336937 O -5.080305 2.281964 0.356943 N -0.581630 1.445198 0.285988 H 0.209116 0.818062 0.315118 H -0.439010 2.401538 0.581698 C -5.819536 -0.233595 -0.312288 H -6.362099 -0.070887 0.620871 H -6.277696 0.366028 -1.101249 H -5.862936 -1.288547 -0.580929 C -0.978639 -1.368324 -0.467510 H -0.205547 -0.944622 -1.114355 O -1.371021 -2.567751 -1.081714 C 3.458006 1.559499 -0.952319 C 2.656239 -0.639748 -0.930826 C 2.385042 -0.578443 0.482993 C 2.682299 0.604256 1.101565 H 2.508014 0.747360 2.162578 N 3.204638 1.657265 0.429940 N 3.169082 0.400610 -1.594818 O 3.941949 2.553463 -1.537822 C 1.879993 -1.726123 1.317978 H 1.543592 -1.369521 2.294236 N 2.423530 -1.769199 -1.633761 H 1.822647 -2.486387 -1.248296 H 2.528139 -1.733157 -2.639396 C 3.522899 2.917908 1.114314 H 4.590544 3.127612 1.025205 H 2.958710 3.737515 0.665763 H 3.255508 2.821138 2.165993 O 2.833365 -2.732911 1.554759 H 3.330883 -2.925355 0.743690 O 0.772805 -2.437476 0.695125 O -0.426871 -1.606786 0.840061 H -1.959983 -3.060167 -0.486609 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_254.log 40 Optimized geometry from 1m5fC_1m5hpmC_254.log C -4.063425 1.549210 0.143454 C -1.800325 0.990412 -0.042972 C -2.106319 -0.399860 -0.249050 C -3.430449 -0.734614 -0.218453 H -3.774974 -1.750409 -0.368842 N -4.399146 0.190751 -0.011628 N -2.757329 1.908266 0.129303 O -4.989963 2.377748 0.294305 N -0.524859 1.425951 -0.049232 H 0.248724 0.781049 0.033782 H -0.347183 2.396539 0.173812 C -5.820533 -0.183250 0.007576 H -5.899869 -1.263091 -0.113404 H -6.265926 0.114522 0.958434 H -6.348872 0.317258 -0.806344 C -1.027407 -1.425413 -0.505262 H -0.274693 -1.050895 -1.203959 O -1.472200 -2.643021 -1.046428 C 3.457213 1.598180 -0.843188 C 2.631540 -0.591286 -0.940027 C 2.367935 -0.606661 0.476691 C 2.677251 0.538994 1.157065 H 2.507724 0.626256 2.224804 N 3.207457 1.623255 0.543172 N 3.156472 0.478496 -1.545212 O 3.947430 2.617754 -1.377575 C 1.873296 -1.797616 1.256280 H 1.554680 -1.492003 2.255738 N 2.375570 -1.669514 -1.710898 H 2.476634 -1.573160 -2.712926 H 1.780030 -2.410047 -1.363964 C 3.525723 2.845980 1.293196 H 4.593041 3.061138 1.214187 H 2.960069 3.687472 0.889096 H 3.260093 2.692800 2.338491 O 2.826229 -2.817996 1.426989 H 3.297599 -2.983739 0.594567 O 0.756195 -2.473745 0.615890 O -0.424420 -1.617359 0.784736 H -2.027394 -3.105623 -0.397201 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_245.log 40 Optimized geometry from 1m5fC_1m5hpmC_245.log C 3.795245 1.463699 -0.631138 C 2.826070 -0.592650 -1.192014 C 2.242002 -0.726805 0.116659 C 2.499718 0.282976 1.000504 H 2.105730 0.269261 2.010625 N 3.259657 1.353526 0.667414 N 3.568996 0.470433 -1.524230 O 4.472511 2.479829 -0.908583 N 2.632517 -1.532298 -2.136396 H 3.129841 -1.447995 -3.012852 H 2.232873 -2.425231 -1.878846 C 3.538217 2.421801 1.636264 H 3.157276 3.373447 1.261046 H 3.045775 2.175119 2.576429 H 4.614890 2.505390 1.796874 C 1.341468 -1.856097 0.543989 H 1.218075 -1.863123 1.630303 O 1.758789 -3.135084 0.086939 C -3.632694 1.535249 -0.917927 C -3.142869 -0.738163 -0.665974 C -2.412658 -0.499399 0.548337 C -2.323177 0.801058 0.952124 H -1.791340 1.085621 1.850284 N -2.901577 1.809399 0.251363 N -3.725513 0.254146 -1.348534 O -4.171212 2.492160 -1.522518 C -1.804276 -1.623386 1.343990 H -2.558836 -2.374548 1.619369 N -3.292120 -1.989397 -1.149986 H -3.742229 -2.103640 -2.048525 H -2.703536 -2.740332 -0.816840 C -2.805206 3.202678 0.705446 H -3.804193 3.604547 0.885278 H -2.226870 3.231539 1.628499 H -2.309259 3.808113 -0.055777 O -1.156109 -1.107261 2.474146 H -0.910404 -1.849206 3.048359 O -0.924904 -2.446959 0.550615 O 0.086450 -1.582601 -0.067944 H 2.493239 -3.436060 0.645562 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_217.log 40 Optimized geometry from 1m5fC_1m5hpmC_217.log C 1.694771 2.345704 0.288750 C 1.289027 0.364441 1.465776 C 2.115014 -0.403356 0.572372 C 2.648701 0.287217 -0.479952 H 3.258388 -0.189485 -1.239065 N 2.457544 1.617901 -0.644014 N 1.135873 1.686582 1.330550 O 1.561317 3.578298 0.115825 N 0.658038 -0.210390 2.515406 H 0.472930 -1.203254 2.512271 H -0.003611 0.364785 3.020991 C 3.036856 2.335856 -1.786855 H 2.242386 2.808079 -2.367666 H 3.725953 3.104739 -1.431926 H 3.574177 1.622790 -2.411291 C 2.371368 -1.884195 0.760184 H 2.217592 -2.174780 1.801798 O 3.657352 -2.332066 0.431297 C -3.390706 1.031691 0.244670 C -2.741947 -1.200623 -0.040141 C -1.503709 -0.808411 -0.657816 C -1.296161 0.533664 -0.800913 H -0.395020 0.924240 -1.257821 N -2.205455 1.449136 -0.389906 N -3.632435 -0.295014 0.383842 O -4.185494 1.909342 0.652567 C -0.406084 -1.752247 -1.048610 H 0.397091 -1.222948 -1.566457 N -3.042716 -2.499105 0.143987 H -2.459727 -3.226070 -0.246645 H -3.940391 -2.746471 0.537397 C -1.950573 2.887870 -0.539431 H -1.881936 3.357782 0.443509 H -1.010139 3.020365 -1.072986 H -2.762873 3.350206 -1.102851 O -0.904995 -2.807616 -1.841082 H -0.152878 -3.312430 -2.189193 O 0.133715 -2.259638 0.189848 O 1.496475 -2.713413 -0.070481 H 3.855821 -2.146227 -0.501110 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_220.log 40 Optimized geometry from 1m5fC_1m5hpmC_220.log C -5.308618 0.409284 -0.558348 C -3.817524 -1.346595 -0.141087 C -2.775461 -0.436420 0.258899 C -3.085693 0.893021 0.200618 H -2.366942 1.662645 0.449170 N -4.312439 1.327941 -0.185278 N -5.024423 -0.914957 -0.525138 O -6.427286 0.850675 -0.910015 N -3.596342 -2.676176 -0.180848 H -4.373671 -3.286135 -0.396376 H -2.789319 -3.067341 0.286774 C -4.629130 2.761642 -0.227893 H -4.918861 3.048866 -1.240389 H -5.451972 2.981301 0.455235 H -3.745573 3.324319 0.072350 C -1.387546 -0.931795 0.615173 H -0.871713 -1.313339 -0.270345 O -1.388781 -2.002190 1.536034 C 5.393327 -0.446274 -0.422669 C 3.133113 -1.040933 -0.518690 C 2.717009 0.282492 -0.142603 C 3.715500 1.181957 0.107556 H 3.505640 2.202747 0.399459 N 5.022835 0.850487 -0.018173 N 4.424247 -1.363943 -0.653058 O 6.612245 -0.703009 -0.549173 C 1.269254 0.678979 -0.051590 H 0.700867 0.375335 -0.939326 N 2.229197 -2.006958 -0.780267 H 2.567364 -2.943059 -0.960568 H 1.265008 -1.903502 -0.500683 C 6.085710 1.828052 0.248844 H 6.727463 1.465495 1.054136 H 6.688269 1.974680 -0.649449 H 5.626620 2.771363 0.541930 O 1.145731 2.059703 0.161295 H 0.218608 2.302203 0.014754 O 0.753060 -0.068760 1.075785 O -0.683815 0.194088 1.132323 H -1.932204 -1.754861 2.303401 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_349.log 40 Optimized geometry from 1m5fC_1m5hpmC_349.log C -2.699914 2.322574 0.071980 C -3.498473 0.133252 -0.183296 C -2.168090 -0.386748 -0.359497 C -1.169334 0.543576 -0.392965 H -0.142118 0.263945 -0.578527 N -1.400128 1.867104 -0.206973 N -3.721071 1.435500 0.043954 O -2.868498 3.539028 0.327738 N -4.583937 -0.661082 -0.268841 H -5.491719 -0.262266 -0.071431 H -4.477241 -1.666138 -0.289067 C -0.290567 2.828696 -0.210266 H 0.583520 2.347130 -0.644961 H -0.560051 3.696722 -0.812255 H -0.068758 3.152047 0.809177 C -1.850654 -1.846531 -0.643054 H -1.953013 -2.073154 -1.710535 O -2.697006 -2.754906 0.026921 C 3.239750 1.202924 -0.668270 C 2.497135 -1.019332 -0.769335 C 1.951761 -0.947415 0.562616 C 2.118389 0.243117 1.213796 H 1.739451 0.396846 2.218263 N 2.764342 1.294017 0.653607 N 3.104818 0.033821 -1.334436 O 3.780588 2.212601 -1.176581 C 1.171831 -2.028071 1.265617 H 1.173918 -1.844661 2.347953 N 2.423593 -2.141976 -1.502160 H 1.995369 -2.976103 -1.126500 H 2.820486 -2.151069 -2.431627 C 2.905891 2.570034 1.366055 H 2.403448 2.489184 2.329286 H 3.963474 2.793251 1.522780 H 2.454989 3.373389 0.781461 O 1.707381 -3.294051 0.960333 H 1.240904 -3.958831 1.491813 O -0.239830 -1.984547 1.028663 O -0.478539 -2.155674 -0.421101 H -2.675097 -2.568043 0.980046 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_159.log 40 Optimized geometry from 1m5fC_1m5hpmC_159.log C -5.545836 0.489245 -0.272571 C -4.038473 -1.297112 -0.421238 C -2.915928 -0.444622 -0.119423 C -3.206809 0.875281 0.084862 H -2.436710 1.606809 0.289934 N -4.477303 1.350411 0.027608 N -5.288507 -0.822983 -0.484246 O -6.701739 0.969658 -0.331861 N -3.867005 -2.606343 -0.694625 H -4.691130 -3.179563 -0.817170 H -2.993075 -3.053342 -0.450633 C -4.764924 2.775613 0.234991 H -3.833477 3.291152 0.466243 H -5.204484 3.201648 -0.669209 H -5.465135 2.896643 1.063625 C -1.487371 -0.943684 -0.172357 H -1.155648 -1.083680 -1.207290 O -1.379146 -2.164256 0.532455 C 5.445850 0.816971 -0.490679 C 3.279549 1.411049 0.157847 C 2.933610 0.043012 0.431670 C 3.899478 -0.889308 0.180957 H 3.732590 -1.945493 0.349646 N 5.126544 -0.537565 -0.275469 N 4.497349 1.759215 -0.271611 O 6.599767 1.100124 -0.885945 C 1.582504 -0.335516 0.971198 H 1.278508 0.303647 1.807639 N 2.386774 2.402213 0.354819 H 1.405039 2.201524 0.481271 H 2.644884 3.343773 0.090629 C 6.152384 -1.549322 -0.560617 H 6.444480 -1.492464 -1.610965 H 7.030651 -1.375753 0.063965 H 5.740224 -2.535230 -0.348563 O 1.557355 -1.686005 1.348633 H 0.758667 -1.834116 1.878222 O 0.682308 -0.067361 -0.124992 O -0.673289 0.067343 0.418424 H -0.586582 -2.625845 0.215771 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_117.log 40 Optimized geometry from 1m5fC_1m5hpmC_117.log C 1.251722 2.395901 0.455580 C -1.051685 1.964471 0.484635 C -0.992593 1.306689 -0.795417 C 0.238635 1.257772 -1.387270 H 0.385248 0.782980 -2.351819 N 1.342063 1.788813 -0.810598 N 0.042011 2.492707 1.052216 O 2.300299 2.845704 0.974142 N -2.208073 2.094686 1.156309 H -3.063112 1.702424 0.789111 H -2.204333 2.533066 2.066784 C 2.660419 1.692883 -1.450458 H 3.336597 1.112740 -0.821260 H 2.543978 1.202376 -2.416091 H 3.073651 2.693049 -1.595572 C -2.147789 0.659051 -1.521560 H -1.903793 0.575255 -2.589106 O -3.388387 1.325828 -1.343629 C 2.396863 -1.327579 0.400405 C 0.435980 -1.059345 1.646468 C -0.358583 -1.681760 0.625450 C 0.300255 -2.027362 -0.521192 H -0.218115 -2.466560 -1.363732 N 1.634302 -1.845730 -0.664179 N 1.763699 -0.941413 1.533650 O 3.636688 -1.237353 0.253652 C -1.844998 -1.895778 0.751506 H -2.159573 -1.885705 1.802717 N -0.118625 -0.608908 2.795934 H -1.106749 -0.402959 2.838542 H 0.476096 -0.061855 3.405390 C 2.309388 -2.123875 -1.938464 H 2.804322 -1.218625 -2.294614 H 3.055643 -2.909915 -1.805954 H 1.563855 -2.444564 -2.665375 O -2.290210 -3.082864 0.118875 H -1.712013 -3.814280 0.386690 O -2.637750 -0.829543 0.236177 O -2.365534 -0.706820 -1.204581 H -3.285882 2.255460 -1.604202 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_75.log 40 Optimized geometry from 1m5fC_1m5hpmC_75.log C -4.340876 -1.269787 0.389863 C -2.625541 0.136976 1.136743 C -2.475274 0.722542 -0.167203 C -3.282507 0.228354 -1.152524 H -3.236713 0.599399 -2.168404 N -4.193496 -0.744076 -0.908434 N -3.540788 -0.808191 1.380638 O -5.207893 -2.153871 0.578031 N -1.864098 0.538644 2.176277 H -1.012037 1.074735 2.041587 H -1.958799 0.033560 3.047988 C -5.050991 -1.269574 -1.978892 H -4.876827 -2.340483 -2.099925 H -6.100950 -1.102908 -1.730983 H -4.806678 -0.752565 -2.906284 C -1.476638 1.809288 -0.441810 H -1.397788 2.519436 0.387159 O -1.794319 2.483072 -1.634664 C 4.219656 -1.658248 -0.298917 C 2.134783 -0.880844 0.443463 C 2.542138 0.495782 0.309476 C 3.817274 0.695456 -0.145697 H 4.222789 1.693228 -0.273368 N 4.649226 -0.327097 -0.456832 N 2.964256 -1.891118 0.148313 O 5.018681 -2.580324 -0.582631 C 1.724896 1.725064 0.643028 H 2.397927 2.591953 0.681266 N 0.915608 -1.218366 0.900656 H 0.187530 -0.523923 0.966384 H 0.651420 -2.194363 0.890613 C 6.010496 -0.082995 -0.953230 H 6.738517 -0.532771 -0.275404 H 6.127755 -0.521319 -1.946200 H 6.176663 0.992437 -1.005967 O 0.976568 1.623492 1.842781 H 1.515574 1.190750 2.523874 O 0.834143 2.151502 -0.379172 O -0.211216 1.129216 -0.554531 H -1.255563 3.287477 -1.680961 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_266.log 40 Optimized geometry from 1m5fC_1m5hpmC_266.log C 5.209974 -0.150449 -0.752094 C 3.801574 1.463597 0.195591 C 2.730772 0.511691 0.355419 C 2.979097 -0.748700 -0.112420 H 2.229867 -1.528702 -0.082784 N 4.173242 -1.093973 -0.655767 N 4.983512 1.115869 -0.329871 O 6.307887 -0.519114 -1.230851 N 3.641839 2.757982 0.533360 H 2.842405 3.046628 1.081042 H 4.436380 3.378610 0.456670 C 4.412575 -2.454885 -1.154768 H 4.657622 -2.422965 -2.218144 H 5.241678 -2.911689 -0.611104 H 3.508900 -3.044952 -1.005122 C 1.360302 0.905460 0.875949 H 0.776788 1.429078 0.113347 O 1.400728 1.780900 1.983052 C -5.372606 0.229719 -0.277504 C -3.651202 -0.970856 0.760695 C -2.666723 -0.420406 -0.134964 C -3.126573 0.452577 -1.080007 H -2.459510 0.918223 -1.797084 N -4.436696 0.780295 -1.176079 N -4.944164 -0.636344 0.671169 O -6.573409 0.563058 -0.395604 C -1.201653 -0.723429 -0.060827 H -0.655801 -0.275895 -0.898141 N -3.305132 -1.835609 1.730103 H -2.365273 -2.201548 1.787260 H -4.028199 -2.236034 2.312372 C -4.915856 1.714042 -2.203267 H -5.651668 1.219437 -2.840131 H -5.379265 2.581450 -1.729416 H -4.066195 2.034752 -2.804779 O -0.985614 -2.115982 -0.011584 H -0.029960 -2.278055 -0.064914 O -0.744960 -0.091850 1.156748 O 0.699732 -0.312479 1.216523 H 1.961039 1.387703 2.673424 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_306.log 40 Optimized geometry from 1m5fC_1m5hpmC_306.log C 5.473604 0.157761 -0.243266 C 3.621065 -1.089583 0.458776 C 2.765594 0.067194 0.417087 C 3.346175 1.231145 -0.001596 H 2.782004 2.154097 -0.074534 N 4.656344 1.300181 -0.338438 N 4.918890 -1.016028 0.147812 O 6.686022 0.267686 -0.533491 N 3.148472 -2.296107 0.840233 H 2.153518 -2.476847 0.859734 H 3.770663 -3.091432 0.778315 C 5.263114 2.562995 -0.780196 H 6.061180 2.849728 -0.092660 H 5.679409 2.444754 -1.782285 H 4.493473 3.334125 -0.790839 C 1.324676 0.086027 0.856708 H 0.863663 1.050252 0.631217 O 1.125200 -0.116990 2.238107 C -5.456317 0.298273 0.225469 C -3.733583 -1.153122 -0.411227 C -2.796855 -0.064864 -0.521562 C -3.279022 1.182546 -0.241056 H -2.646075 2.061745 -0.290511 N -4.569764 1.388725 0.112557 N -5.006815 -0.949150 -0.050786 O -6.636361 0.529697 0.573253 C -1.345895 -0.234044 -0.859391 H -0.857790 0.733103 -1.015884 N -3.356576 -2.421163 -0.654371 H -2.446969 -2.620613 -1.046886 H -4.054442 -3.152190 -0.630106 C -5.073025 2.733754 0.421823 H -5.896962 2.984058 -0.249055 H -5.429508 2.768511 1.453057 H -4.262740 3.449748 0.289764 O -1.190366 -1.057163 -1.993699 H -0.255659 -1.042154 -2.254036 O -0.763175 -0.848922 0.309698 O 0.680908 -0.934083 0.073775 H 1.637362 -0.882394 2.545089 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_337.log 40 Optimized geometry from 1m5fC_1m5hpmC_337.log C -4.434313 -0.654643 0.509904 C -2.853340 -1.234307 -1.114396 C -2.002367 -0.134142 -0.752149 C -2.437475 0.652889 0.275177 H -1.871012 1.503639 0.630499 N -3.615042 0.415966 0.908018 N -4.017890 -1.461045 -0.496517 O -5.523234 -0.827448 1.105397 N -2.516265 -2.067369 -2.120505 H -3.105308 -2.869672 -2.299632 H -1.577401 -2.079468 -2.493142 C -4.082128 1.291025 1.991431 H -4.243158 0.705699 2.898423 H -3.325687 2.052665 2.177937 H -5.020592 1.768488 1.702106 C -0.703939 0.112063 -1.477917 H -0.856614 0.195752 -2.561422 O 0.175549 -0.957778 -1.199824 C 3.236852 -1.329698 1.368245 C 1.913296 0.596573 1.175239 C 2.481085 0.915017 -0.110519 C 3.444749 0.060643 -0.567452 H 3.932058 0.217098 -1.523659 N 3.842776 -1.028149 0.134405 N 2.294883 -0.491801 1.857889 O 3.601506 -2.364933 1.973635 C 2.054181 2.036006 -1.018498 H 2.817561 2.213292 -1.786151 N 0.998644 1.387366 1.764322 H 0.576744 2.148520 1.252587 H 0.550071 1.059421 2.608804 C 4.883912 -1.929311 -0.376179 H 4.470224 -2.928317 -0.528011 H 5.254166 -1.538744 -1.323664 H 5.704997 -1.988747 0.340664 O 1.792235 3.199334 -0.272030 H 1.616413 3.926277 -0.890371 O 0.934751 1.704237 -1.865150 O -0.202103 1.362845 -1.011317 H 0.935063 -0.893428 -1.801252 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_247.log 40 Optimized geometry from 1m5fC_1m5hpmC_247.log C 5.419133 0.154698 -0.499571 C 3.666140 1.544373 0.185142 C 2.769255 0.429340 0.329662 C 3.287295 -0.801458 0.044382 H 2.697613 -1.706614 0.107643 N 4.577685 -0.960858 -0.346358 N 4.931051 1.387529 -0.219648 O 6.596808 -0.034113 -0.883543 N 3.244462 2.805064 0.420555 H 2.395374 2.965297 0.945424 H 3.931706 3.546906 0.397302 C 5.113599 -2.291157 -0.665584 H 5.450156 -2.316968 -1.703722 H 5.957179 -2.518787 -0.011093 H 4.326855 -3.029820 -0.516484 C 1.326488 0.641031 0.717306 H 0.807890 1.268994 -0.017289 O 1.271011 1.254785 1.989633 C -5.466311 0.176601 0.002725 C -3.658445 -1.258873 0.393407 C -2.761485 -0.399975 -0.336551 C -3.304999 0.735998 -0.866807 H -2.707021 1.445799 -1.427721 N -4.616708 1.039266 -0.719275 N -4.954071 -0.956578 0.538254 O -6.672301 0.491944 0.117653 C -1.294716 -0.661040 -0.492219 H -0.832086 0.044476 -1.189602 N -3.221706 -2.394304 0.966600 H -2.286384 -2.733045 0.789543 H -3.889828 -3.006804 1.414255 C -5.192589 2.255332 -1.308376 H -4.402827 2.803881 -1.820437 H -5.975219 1.985794 -2.020248 H -5.623896 2.878781 -0.523005 O -1.063865 -1.988918 -0.901382 H -0.116256 -2.087891 -1.085716 O -0.740965 -0.425971 0.824707 O 0.701762 -0.642230 0.734328 H 0.381961 1.625989 2.107996 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_59.log 40 Optimized geometry from 1m5fC_1m5hpmC_59.log C 0.445469 -2.736022 0.216458 C -1.667159 -1.870009 0.739144 C -1.627173 -0.965765 -0.376135 C -0.503392 -1.018126 -1.152499 H -0.376216 -0.365513 -2.007629 N 0.509099 -1.880768 -0.900120 N -0.653595 -2.704131 1.006419 O 1.408792 -3.507075 0.431555 N -2.722536 -1.916650 1.575297 H -3.558235 -1.371743 1.428561 H -2.716737 -2.587889 2.330872 C 1.709248 -1.913877 -1.745400 H 2.599590 -1.843846 -1.121304 H 1.744048 -2.850771 -2.306778 H 1.675198 -1.072843 -2.437493 C -2.754358 -0.034650 -0.747963 H -3.413592 0.187797 0.092021 O -3.566703 -0.533292 -1.782718 C 2.662046 0.360068 0.727784 C 0.508649 1.057034 1.321891 C 0.389060 1.860129 0.134529 C 1.446708 1.824686 -0.727270 H 1.440035 2.380466 -1.658646 N 2.564926 1.104217 -0.464103 N 1.616356 0.359922 1.590290 O 3.717989 -0.274434 0.949276 C -0.779242 2.747697 -0.172740 H -0.705704 3.148235 -1.189005 N -0.494064 0.997834 2.223560 H -0.439402 0.277810 2.932737 H -1.418109 1.305187 1.950400 C 3.685429 1.064448 -1.413514 H 3.939997 0.029851 -1.644339 H 3.388633 1.579918 -2.326442 H 4.559936 1.558138 -0.983400 O -0.860314 3.766131 0.793750 H -1.498605 4.432603 0.490974 O -2.068886 2.081143 -0.052549 O -2.261211 1.243325 -1.234418 H -3.011189 -0.990431 -2.434822 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_135.log 40 Optimized geometry from 1m5fC_1m5hpmC_135.log C 4.490254 0.939853 0.737951 C 2.775078 -0.537621 1.324437 C 2.399782 -0.724078 -0.050279 C 3.108709 -0.011792 -0.974722 H 2.899892 -0.085502 -2.034090 N 4.123605 0.811649 -0.615554 N 3.788680 0.261080 1.677553 O 5.454836 1.685751 1.023496 N 2.130505 -1.191093 2.311988 H 2.376352 -0.981250 3.270348 H 1.248731 -1.653574 2.141889 C 4.898632 1.548838 -1.622793 H 4.860068 2.618548 -1.409835 H 5.939150 1.218220 -1.605132 H 4.469326 1.356394 -2.605678 C 1.310314 -1.678591 -0.453913 H 1.435851 -2.663627 0.011064 O 1.248947 -1.799878 -1.851301 C -3.776483 1.914615 0.557032 C -3.492705 -0.402443 0.727206 C -2.650567 -0.432662 -0.439722 C -2.423318 0.766462 -1.051338 H -1.790951 0.844852 -1.928730 N -2.970807 1.921022 -0.597149 N -4.026372 0.738199 1.180583 O -4.238330 3.005411 0.964869 C -1.941474 -1.654467 -0.937331 H -1.425149 -1.448804 -1.879175 N -3.764051 -1.525305 1.416747 H -4.410369 -1.477618 2.192729 H -3.490663 -2.430032 1.059932 C -2.702499 3.206468 -1.255351 H -3.639615 3.656138 -1.589023 H -2.211420 3.885402 -0.555471 H -2.053805 3.032694 -2.113337 O -2.822846 -2.740960 -1.040223 H -2.368595 -3.469285 -1.493967 O -0.936835 -2.120297 0.022977 O 0.105567 -1.096576 0.082427 H 0.725209 -2.586520 -2.065719 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_277.log 40 Optimized geometry from 1m5fC_1m5hpmC_277.log C 4.466000 0.714657 0.834534 C 2.802435 -0.909740 1.092138 C 2.315618 -0.698244 -0.245643 C 2.972437 0.245359 -0.982183 H 2.702028 0.465419 -2.007570 N 4.017314 0.948922 -0.478580 N 3.837545 -0.221525 1.585532 O 5.433370 1.385666 1.262434 N 2.246040 -1.842027 1.891764 H 2.570710 -1.912148 2.847097 H 1.349211 -2.248051 1.665864 C 4.709393 1.964757 -1.283722 H 5.772252 1.725492 -1.347722 H 4.276747 1.974724 -2.283525 H 4.592031 2.948376 -0.824118 C 1.186302 -1.523756 -0.821131 H 1.387077 -2.595903 -0.729004 O 0.915678 -1.297385 -2.180331 C -3.584096 1.946315 0.743215 C -3.392611 -0.385680 0.820434 C -2.630200 -0.410783 -0.400150 C -2.363461 0.801036 -0.969525 H -1.769898 0.885872 -1.873434 N -2.811631 1.962781 -0.433236 N -3.848453 0.760110 1.341757 O -4.000441 3.037951 1.195216 C -2.034264 -1.643836 -1.003917 H -1.598192 -1.427629 -1.982023 N -3.665835 -1.518293 1.492429 H -3.449002 -2.421690 1.096228 H -4.242252 -1.468551 2.321460 C -2.511494 3.257893 -1.057782 H -3.437778 3.758041 -1.346975 H -1.968913 3.890787 -0.352909 H -1.898223 3.084600 -1.941570 O -2.974400 -2.682662 -1.065102 H -2.613482 -3.400831 -1.609315 O -0.972056 -2.207300 -0.157694 O 0.062181 -1.191419 0.008512 H 0.571817 -0.394958 -2.292044 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_58.log 40 Optimized geometry from 1m5fC_1m5hpmC_58.log C -5.592832 0.326005 -0.264470 C -3.947265 -1.293455 -0.637460 C -2.907300 -0.421129 -0.162013 C -3.304647 0.811492 0.269602 H -2.603406 1.544529 0.647061 N -4.608284 1.191530 0.243185 N -5.227140 -0.908652 -0.686541 O -6.778655 0.728840 -0.300691 N -3.655473 -2.531827 -1.088661 H -4.423778 -3.142981 -1.332195 H -2.767733 -2.958103 -0.860824 C -5.024611 2.520672 0.709463 H -5.744722 2.418007 1.523625 H -4.147695 3.061144 1.063972 H -5.489149 3.072946 -0.109812 C -1.461977 -0.852562 -0.203461 H -1.151136 -1.081494 -1.229910 O -1.301046 -1.995841 0.613068 C 5.494454 0.624867 -0.584173 C 3.332421 1.429572 -0.197167 C 2.932919 0.195629 0.423999 C 3.875302 -0.792165 0.473840 H 3.667346 -1.758404 0.915087 N 5.125506 -0.609858 -0.016468 N 4.571157 1.612424 -0.668125 O 6.668513 0.761373 -0.997372 C 1.550118 -0.001114 0.979257 H 1.231021 0.840457 1.605421 N 2.474217 2.463070 -0.306545 H 1.486495 2.348334 -0.130325 H 2.773430 3.290082 -0.805736 C 6.127248 -1.682646 0.038094 H 6.504869 -1.883601 -0.965767 H 6.958827 -1.386037 0.680821 H 5.656172 -2.579758 0.437945 O 1.465843 -1.206207 1.691433 H 0.607985 -1.225787 2.144157 O 0.702717 -0.011449 -0.188849 O -0.672126 0.239945 0.257625 H -0.443366 -2.400404 0.403778 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_23.log 40 Optimized geometry from 1m5fC_1m5hpmC_23.log C 5.473360 0.786436 -0.471843 C 3.325015 1.410343 0.208258 C 2.929243 0.038974 0.382288 C 3.867597 -0.906426 0.082317 H 3.662913 -1.964072 0.188540 N 5.109370 -0.567499 -0.343027 N 4.555286 1.744366 -0.196130 O 6.638485 1.055715 -0.843581 N 2.469396 2.416096 0.482433 H 1.480881 2.240974 0.593513 H 2.759427 3.364540 0.284188 C 6.112265 -1.593441 -0.658397 H 6.439708 -1.485273 -1.694106 H 6.975158 -1.484863 0.001563 H 5.663644 -2.576211 -0.517268 C 1.569890 -0.338044 0.913266 H 1.314098 0.221622 1.819334 O 1.446639 -1.724534 1.147816 C -5.572061 0.410637 -0.327822 C -3.994052 -1.316948 -0.395019 C -2.914426 -0.412562 -0.094463 C -3.258090 0.898906 0.066768 H -2.522677 1.665502 0.270790 N -4.544879 1.321313 -0.031196 N -5.260005 -0.896464 -0.499546 O -6.744451 0.843531 -0.421575 C -1.476457 -0.877007 -0.065397 H -1.119447 -1.126223 -1.071968 N -3.758018 -2.625241 -0.624179 H -2.874437 -3.030336 -0.343791 H -4.552027 -3.239048 -0.749196 C -4.891692 2.737720 0.139814 H -5.601490 2.851028 0.961505 H -3.982863 3.295815 0.363595 H -5.342287 3.122471 -0.777246 O -1.366602 -2.001359 0.783126 H -0.426260 -2.267594 0.777484 O -0.679076 0.207725 0.414826 O 0.673010 0.057174 -0.131406 H 1.360026 -1.873874 2.102307 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_282.log 40 Optimized geometry from 1m5fC_1m5hpmC_282.log C 4.603605 0.687559 0.126286 C 3.233580 -1.095788 -0.513081 C 2.093715 -0.233079 -0.655902 C 2.286782 1.084216 -0.349912 H 1.486326 1.810378 -0.412024 N 3.496983 1.553822 0.039658 N 4.432131 -0.628177 -0.147012 O 5.710021 1.168599 0.461877 N 3.141522 -2.415801 -0.771884 H 3.947843 -2.998299 -0.588595 H 2.244783 -2.870373 -0.866711 C 3.696304 2.974260 0.354975 H 4.420036 3.410178 -0.336766 H 2.741460 3.489821 0.259094 H 4.069258 3.078687 1.375401 C 0.754042 -0.754615 -1.094425 H 0.832261 -1.443492 -1.944153 O -0.106457 0.310235 -1.403654 C -3.549496 1.738774 0.169649 C -2.063190 0.270567 1.232984 C -2.499869 -0.836096 0.418799 C -3.496260 -0.564082 -0.476040 H -3.900125 -1.333420 -1.125039 N -4.031559 0.672649 -0.612398 N -2.584608 1.497438 1.087475 O -4.047482 2.875206 -0.008470 C -1.919115 -2.230703 0.418310 H -2.629237 -2.918606 -0.060109 N -1.133593 0.114559 2.189539 H -0.812240 0.925728 2.699481 H -0.653668 -0.767346 2.297319 C -5.101974 0.937706 -1.582200 H -5.984666 1.319841 -1.065855 H -4.768575 1.676650 -2.313289 H -5.351786 0.006984 -2.091153 O -1.544858 -2.707380 1.700816 H -2.317752 -2.663866 2.286204 O -0.790611 -2.395278 -0.429865 O 0.294363 -1.513977 0.038949 H -0.918594 -0.055861 -1.785319 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_49.log 40 Optimized geometry from 1m5fC_1m5hpmC_49.log C 2.618875 0.459789 0.766486 C 0.423849 1.066782 1.301838 C 0.303943 1.873496 0.116925 C 1.383047 1.875040 -0.719702 H 1.379969 2.431760 -1.650567 N 2.521986 1.200094 -0.427338 N 1.549842 0.416018 1.600091 O 3.691007 -0.135575 1.014132 N -0.604244 0.964647 2.177186 H -1.539389 1.171870 1.847418 H -0.528169 0.245578 2.886297 C 3.661917 1.193291 -1.354528 H 3.941735 0.166343 -1.590611 H 3.373051 1.712592 -2.267864 H 4.516691 1.699752 -0.900650 C -0.876532 2.744051 -0.214053 H -0.798407 3.118720 -1.237103 O -1.021865 3.866427 0.621834 C 0.575951 -2.731486 0.180463 C -1.555333 -1.941795 0.744137 C -1.571032 -1.040644 -0.372359 C -0.469954 -1.063449 -1.180660 H -0.388082 -0.412801 -2.042466 N 0.578172 -1.889180 -0.948618 N -0.507094 -2.738014 0.991647 O 1.577692 -3.454771 0.387310 C -2.725271 -0.132183 -0.699586 H -3.345421 0.089880 0.172774 N -2.589540 -2.024615 1.604413 H -2.543583 -2.697947 2.356722 H -3.451740 -1.518910 1.470169 C 1.762016 -1.880511 -1.817421 H 2.659667 -1.755484 -1.212316 H 1.831623 -2.824485 -2.363249 H 1.674407 -1.054668 -2.522933 O -3.480756 -0.708699 -1.737084 H -4.317883 -0.221463 -1.816180 O -2.287815 1.151634 -1.223928 O -2.152731 2.055458 -0.083882 H -0.901417 3.616529 1.552605 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_309.log 40 Optimized geometry from 1m5fC_1m5hpmC_309.log C -3.446421 1.481352 -0.967962 C -2.990328 -0.810556 -0.899785 C -2.518147 -0.731881 0.457307 C -2.563971 0.502988 1.034927 H -2.256201 0.676280 2.058983 N -3.008003 1.595746 0.362501 N -3.439695 0.261325 -1.559018 O -3.833448 2.515085 -1.559801 N -3.041354 -1.996215 -1.546896 H -3.273445 -1.977631 -2.531804 H -2.471251 -2.768906 -1.232548 C -3.034851 2.919568 0.998005 H -2.404371 3.612193 0.437194 H -4.057130 3.302144 1.017837 H -2.657799 2.825601 2.015815 C -2.020706 -1.960527 1.181045 H -2.717167 -2.795748 1.046882 O -1.861615 -1.806323 2.567821 C 4.350285 1.145504 0.142469 C 2.046633 0.839282 0.422647 C 2.094064 -0.457381 -0.201148 C 3.329846 -0.895271 -0.586515 H 3.469022 -1.863420 -1.054883 N 4.444391 -0.142414 -0.417738 N 3.141358 1.592953 0.561946 O 5.394601 1.827448 0.244731 C 0.886356 -1.303369 -0.521467 H 1.191190 -2.273377 -0.920617 N 0.884913 1.358092 0.874926 H 0.073081 0.771241 1.010194 H 0.914472 2.240524 1.368658 C 5.768656 -0.634546 -0.819712 H 6.194069 0.020157 -1.582633 H 6.432569 -0.652015 0.046798 H 5.663200 -1.642810 -1.218877 O 0.026567 -0.751009 -1.489739 H -0.275987 0.128716 -1.213106 O 0.236139 -1.501928 0.742447 O -0.829168 -2.496883 0.573665 H -1.168628 -1.151458 2.750193 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_189.log 40 Optimized geometry from 1m5fC_1m5hpmC_189.log C -5.593508 0.321243 -0.260685 C -3.944481 -1.291200 -0.648225 C -2.906093 -0.420040 -0.167516 C -3.305776 0.808369 0.273764 H -2.605772 1.539958 0.656333 N -4.610240 1.185575 0.251545 N -5.225293 -0.909008 -0.693351 O -6.780533 0.720984 -0.291112 N -3.650446 -2.525906 -1.107864 H -2.761416 -2.951971 -0.884936 H -4.417598 -3.137041 -1.355053 C -5.029170 2.509379 0.730344 H -4.152683 3.049838 1.085920 H -5.498664 3.066953 -0.082441 H -5.745586 2.397412 1.546555 C -1.460292 -0.849307 -0.210324 H -1.149568 -1.077366 -1.237029 O -1.297449 -1.992527 0.605854 C 5.491044 0.616057 -0.595462 C 3.331860 1.428043 -0.206629 C 2.932619 0.200531 0.427388 C 3.878175 -0.783067 0.495885 H 3.672069 -1.742936 0.951701 N 5.129993 -0.603693 0.008570 N 4.568567 1.603780 -0.685708 O 6.657493 0.739475 -1.033769 C 1.548159 0.006683 0.979651 H 1.226955 0.850994 1.601028 N 2.475628 2.462670 -0.321146 H 2.774115 3.283938 -0.830157 H 1.488473 2.352335 -0.139069 C 6.133293 -1.674019 0.078857 H 6.425213 -1.976333 -0.928946 H 7.014933 -1.318994 0.615279 H 5.701206 -2.523615 0.606083 O 1.461782 -1.195143 1.697024 H 0.602200 -1.213181 2.146527 O 0.704247 -0.009147 -0.190928 O -0.671685 0.244248 0.250700 H -0.437149 -2.393052 0.399423 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_183.log 40 Optimized geometry from 1m5fC_1m5hpmC_183.log C -3.754929 1.598036 -0.399024 C -3.064052 -0.564800 -0.954940 C -2.531077 -0.792579 0.360770 C -2.635314 0.248067 1.236821 H -2.271229 0.185699 2.255072 N -3.218772 1.424581 0.888852 N -3.658704 0.583272 -1.292199 O -4.303857 2.689909 -0.675585 N -3.019965 -1.534822 -1.896232 H -3.292623 -1.279388 -2.836856 H -2.349086 -2.285945 -1.812186 C -3.316454 2.538990 1.841128 H -2.807660 3.416146 1.436677 H -4.365193 2.784895 2.019194 H -2.845449 2.243100 2.777885 C -1.922043 -2.123086 0.735536 H -2.583222 -2.945292 0.438772 O -1.679096 -2.291942 2.109002 C 4.653265 0.684941 0.236378 C 3.208864 -1.137875 -0.005840 C 2.137338 -0.292606 -0.462380 C 2.410398 1.042848 -0.533807 H 1.679231 1.761060 -0.883641 N 3.620921 1.544076 -0.184367 N 4.409722 -0.645635 0.318149 O 5.763668 1.186819 0.524740 C 0.804136 -0.859228 -0.894311 H 0.927994 -1.654820 -1.636136 N 3.044408 -2.474034 0.079949 H 2.120549 -2.882194 0.060635 H 3.793005 -3.025893 0.477561 C 3.896982 2.984517 -0.257878 H 4.200016 3.352502 0.724179 H 4.699033 3.175783 -0.973553 H 2.990441 3.497437 -0.577262 O -0.076196 0.069461 -1.465629 H -0.361007 0.703146 -0.786402 O 0.281809 -1.435294 0.311700 O -0.748249 -2.423395 -0.041381 H -1.005371 -1.656099 2.399514 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_295.log 40 Optimized geometry from 1m5fC_1m5hpmC_295.log C -3.611397 1.506966 0.027368 C -1.924369 0.535866 1.327930 C -2.138776 -0.754469 0.723749 C -3.119119 -0.822850 -0.224523 H -3.338558 -1.746202 -0.748969 N -3.861470 0.256570 -0.570014 N -2.648141 1.605668 0.975504 O -4.300479 2.487269 -0.336944 N -0.967423 0.715835 2.255723 H -0.470199 -0.072307 2.645865 H -0.875352 1.621093 2.696713 C -4.899449 0.167966 -1.604384 H -4.657008 0.838684 -2.431076 H -4.944065 -0.858605 -1.966376 H -5.866579 0.451385 -1.184821 C -1.276555 -1.951800 0.978306 H -1.649830 -2.828642 0.440772 O -1.157906 -2.182980 2.357937 C 4.187641 0.810093 0.234881 C 3.026466 -1.077344 -0.515118 C 1.898300 -0.285054 -0.928921 C 2.005932 1.060133 -0.727558 H 1.225755 1.750886 -1.020658 N 3.103683 1.615388 -0.152456 N 4.114639 -0.528003 0.035774 O 5.186387 1.361470 0.753972 C 0.691014 -0.892546 -1.607040 H 0.967054 -1.367399 -2.555765 N 3.039395 -2.414061 -0.698066 H 2.179163 -2.906059 -0.898863 H 3.808082 -2.940014 -0.303847 C 3.195679 3.064044 0.068391 H 4.038356 3.473219 -0.492587 H 2.270255 3.529912 -0.268641 H 3.342242 3.266976 1.130988 O -0.319423 0.028610 -1.918847 H -0.618938 0.483102 -1.115011 O 0.185506 -2.034121 -0.883939 O 0.106131 -1.735118 0.545000 H -0.689098 -3.022881 2.491097 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_289.log 40 Optimized geometry from 1m5fC_1m5hpmC_289.log C 5.373204 0.307038 -0.285482 C 3.747836 -1.041502 0.725299 C 2.743087 -0.021688 0.575531 C 3.146963 1.144977 -0.010179 H 2.459919 1.969220 -0.168990 N 4.421419 1.336138 -0.427082 N 5.005526 -0.854796 0.306105 O 6.534219 0.512640 -0.706485 N 3.452316 -2.230313 1.282729 H 2.571089 -2.356482 1.762634 H 4.201743 -2.889460 1.444727 C 4.833261 2.585038 -1.080546 H 5.166792 2.376050 -2.099009 H 3.981718 3.264450 -1.105269 H 5.652104 3.043455 -0.523109 C 1.293909 -0.187557 0.952678 H 0.785487 0.782942 0.960777 O 1.086799 -0.861546 2.182958 C -5.396204 0.275596 0.234188 C -3.722974 -1.017237 -0.771775 C -2.729637 -0.004210 -0.528723 C -3.161926 1.127867 0.102572 H -2.486819 1.946342 0.327648 N -4.452321 1.292453 0.480087 N -4.997932 -0.854495 -0.397354 O -6.577419 0.461602 0.605400 C -1.272560 -0.132676 -0.889950 H -0.772730 0.840551 -0.827161 N -3.399366 -2.176525 -1.374745 H -2.502128 -2.271615 -1.831661 H -4.141338 -2.822166 -1.609862 C -4.900337 2.516087 1.157344 H -5.691542 2.992741 0.575666 H -5.283742 2.271680 2.149967 H -4.052773 3.194851 1.248469 O -1.044949 -0.719687 -2.161303 H -1.167063 -0.038378 -2.841351 O -0.722922 -1.011103 0.086783 O 0.741207 -1.003856 -0.075248 H 1.208563 -0.226220 2.905758 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_210.log 40 Optimized geometry from 1m5fC_1m5hpmC_210.log C 5.471477 0.835982 -0.417036 C 3.301696 1.359487 0.283424 C 2.928672 -0.030750 0.335440 C 3.905394 -0.928800 0.010073 H 3.743617 -1.998629 0.049059 N 5.146610 -0.532586 -0.363598 N 4.527882 1.748362 -0.082017 O 6.627060 1.159260 -0.773932 N 2.431080 2.325747 0.636194 H 2.712267 3.290675 0.521666 H 1.445587 2.127869 0.735534 C 6.186420 -1.511357 -0.708848 H 7.041898 -1.393147 -0.041148 H 5.773744 -2.513897 -0.602073 H 6.513519 -1.357201 -1.738834 C 1.560321 -0.467113 0.798004 H 1.312977 -0.063964 1.784182 O 1.387345 -1.860419 0.894300 C -5.563981 0.406129 -0.373027 C -3.978102 -1.313544 -0.344043 C -2.910388 -0.394746 -0.048837 C -3.262043 0.919292 0.061029 H -2.535528 1.695237 0.261356 N -4.548303 1.331094 -0.081029 N -5.241895 -0.903957 -0.498910 O -6.736193 0.829334 -0.505680 C -1.480757 -0.867425 0.067540 H -1.104901 -1.247510 -0.889622 N -3.730139 -2.629071 -0.515450 H -2.858861 -3.022830 -0.186067 H -4.519126 -3.250655 -0.635004 C -4.907383 2.748798 0.047787 H -5.628349 2.878760 0.857265 H -4.005104 3.318927 0.267882 H -5.349137 3.105792 -0.884631 O -1.416461 -1.873782 1.057068 H -0.490293 -2.189401 1.079281 O -0.669551 0.258647 0.425676 O 0.658166 0.109056 -0.164845 H 1.540161 -2.269620 0.025113 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_126.log 40 Optimized geometry from 1m5fC_1m5hpmC_126.log C 3.230329 -0.278277 0.051657 C 1.492487 -1.075339 1.397070 C 0.711868 -1.455609 0.252131 C 1.279763 -1.229159 -0.967313 H 0.765891 -1.457981 -1.891567 N 2.519617 -0.690199 -1.089356 N 2.696045 -0.504658 1.275802 O 4.341313 0.279019 -0.107327 N 1.016452 -1.255268 2.645891 H 0.214514 -1.845671 2.816205 H 1.618843 -1.037184 3.428504 C 3.083245 -0.385980 -2.410625 H 4.050485 -0.879045 -2.524011 H 2.396231 -0.749984 -3.173951 H 3.217536 0.692138 -2.518715 C -0.693608 -1.973541 0.415337 H -1.285095 -1.300455 1.040541 O -0.646451 -3.257996 1.000522 C -0.150322 2.363884 0.907253 C -2.157589 1.171420 0.742419 C -1.878376 0.801972 -0.621710 C -0.730728 1.311830 -1.160682 H -0.434282 1.087065 -2.179056 N 0.100070 2.116611 -0.457397 N -1.303449 1.912090 1.457553 O 0.697214 3.015193 1.557548 C -2.673445 -0.202085 -1.404487 H -2.246774 -0.326792 -2.406089 N -3.284867 0.766311 1.352490 H -3.986965 0.235080 0.857096 H -3.445932 1.022589 2.317167 C 1.343857 2.630594 -1.046788 H 2.204314 2.256617 -0.490664 H 1.402078 2.299929 -2.083007 H 1.345505 3.721835 -1.010621 O -4.062776 0.044245 -1.461343 H -4.210662 0.999818 -1.541756 O -2.677687 -1.514087 -0.764737 O -1.330003 -2.033509 -0.874665 H -1.530545 -3.473360 1.339472 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_276.log 40 Optimized geometry from 1m5fC_1m5hpmC_276.log C 4.514607 0.668053 -0.156785 C 2.853039 -0.246851 -1.525351 C 2.011270 -0.542337 -0.396295 C 2.494111 -0.172234 0.826191 H 1.945519 -0.348705 1.742224 N 3.702489 0.432405 0.965397 N 4.053850 0.324067 -1.383738 O 5.636556 1.199034 0.017580 N 2.464779 -0.570287 -2.776629 H 1.494229 -0.783411 -2.963980 H 3.044154 -0.269277 -3.549243 C 4.207264 0.819014 2.288806 H 3.452476 0.574937 3.035201 H 5.129160 0.276810 2.508904 H 4.409560 1.891489 2.309925 C 0.699076 -1.275084 -0.586200 H 0.861521 -2.265155 -1.024922 O -0.173545 -0.617766 -1.480695 C -3.324816 1.759959 -0.703049 C -3.202856 -0.576462 -0.704934 C -2.575000 -0.594440 0.585848 C -2.341184 0.621057 1.160387 H -1.858505 0.713685 2.124642 N -2.711947 1.780231 0.562501 N -3.565516 0.567095 -1.297821 O -3.628112 2.853540 -1.234538 C -2.116506 -1.867365 1.236177 H -2.819518 -2.692223 1.064302 N -3.484546 -1.719461 -1.366730 H -3.835297 -1.643372 -2.312390 H -3.067446 -2.599554 -1.099816 C -2.481352 3.078474 1.208993 H -1.834592 3.697956 0.584740 H -3.433534 3.592226 1.356008 H -2.005777 2.907522 2.174429 O -1.913363 -1.658098 2.609712 H -1.751973 -2.518794 3.027350 O -0.935961 -2.416842 0.609882 O 0.135720 -1.428189 0.709971 H -0.340007 0.283385 -1.156251 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_322.log 40 Optimized geometry from 1m5fC_1m5hpmC_322.log C 4.034548 -1.653278 0.676813 C 2.810027 0.293193 1.122550 C 2.567041 0.518737 -0.280143 C 3.056744 -0.429036 -1.133575 H 2.902411 -0.362644 -2.205178 N 3.764676 -1.498891 -0.695646 N 3.527216 -0.752196 1.551578 O 4.728050 -2.631348 1.039348 N 2.331877 1.135168 2.060732 H 1.643441 1.831820 1.806182 H 2.441091 0.885204 3.034428 C 4.288964 -2.502990 -1.630301 H 3.891086 -3.487738 -1.378161 H 3.983855 -2.231200 -2.640262 H 5.378774 -2.531736 -1.572056 C 1.880154 1.726155 -0.865149 H 1.524788 1.516276 -1.876476 O 2.682607 2.878485 -0.944669 C -4.544584 -1.106920 0.659209 C -2.839353 0.400708 1.194238 C -2.486149 0.566519 -0.189533 C -3.199250 -0.170520 -1.091005 H -3.007266 -0.113013 -2.154572 N -4.198119 -0.999928 -0.701185 N -3.837638 -0.403014 1.576127 O -5.495630 -1.858825 0.972410 C -1.430555 1.545863 -0.621720 H -1.611808 2.545063 -0.208271 N -2.189140 1.082066 2.160880 H -2.413795 0.872865 3.124887 H -1.295748 1.514887 1.970720 C -4.976188 -1.768473 -1.681845 H -4.913754 -2.833686 -1.452366 H -6.022501 -1.457839 -1.650688 H -4.568589 -1.584619 -2.675446 O -1.334601 1.599199 -2.020572 H -0.806310 2.377001 -2.257759 O -0.212634 1.054229 -0.028765 O 0.746754 2.159742 -0.062917 H 3.197462 2.985303 -0.128306 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_280.log 40 Optimized geometry from 1m5fC_1m5hpmC_280.log C -5.405736 0.233166 -0.529751 C -3.696731 -1.351434 -0.330234 C -2.786981 -0.378785 0.212791 C -3.280126 0.884821 0.372776 H -2.680676 1.693189 0.770890 N -4.554698 1.203040 0.029890 N -4.945322 -1.031673 -0.685618 O -6.565553 0.574186 -0.858169 N -3.304773 -2.627014 -0.530618 H -3.995314 -3.294812 -0.847310 H -2.470369 -2.985227 -0.087018 C -5.068686 2.567794 0.206525 H -5.934909 2.555393 0.870940 H -4.283009 3.183447 0.642980 H -5.365624 2.980945 -0.759410 C -1.360730 -0.762848 0.538117 H -0.860554 -1.173145 -0.344797 O -1.267247 -1.772916 1.520388 C 5.442826 -0.484048 -0.223351 C 3.183225 -1.091752 -0.212838 C 2.762436 0.282722 -0.174620 C 3.758049 1.218271 -0.136284 H 3.545027 2.278846 -0.111388 N 5.067056 0.869826 -0.145826 N 4.476444 -1.433731 -0.243921 O 6.663515 -0.759724 -0.266709 C 1.315622 0.693409 -0.226879 H 0.787193 0.228802 -1.067564 N 2.283847 -2.097054 -0.253407 H 2.631627 -3.045358 -0.194211 H 1.320939 -1.937428 0.004349 C 6.124353 1.888778 -0.131669 H 5.661410 2.869840 -0.031749 H 6.794577 1.713164 0.711438 H 6.697192 1.843247 -1.060264 O 1.200481 2.089908 -0.285830 H 0.292776 2.305450 -0.548718 O 0.740704 0.176848 0.996924 O -0.696273 0.432751 0.942806 H -1.828294 -1.529105 2.275543 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_253.log 40 Optimized geometry from 1m5fC_1m5hpmC_253.log C -3.265523 -1.921751 -0.440796 C -2.964420 -0.378318 1.294778 C -2.429769 0.606185 0.392257 C -2.420980 0.262890 -0.932192 H -2.068469 0.950587 -1.691263 N -2.836470 -0.949423 -1.365753 N -3.338725 -1.591822 0.870690 O -3.577788 -3.054530 -0.872176 N -3.090392 -0.130622 2.612938 H -2.960250 0.790032 3.004972 H -3.507624 -0.839234 3.201521 C -2.786753 -1.307387 -2.789564 H -2.468126 -0.434155 -3.358149 H -2.079632 -2.124970 -2.944096 H -3.776197 -1.622106 -3.125724 C -1.957039 1.971611 0.832303 H -1.549523 1.964521 1.845921 O -2.966358 2.950147 0.799597 C 4.107722 -1.277380 0.619664 C 1.824710 -0.775757 0.516267 C 2.066084 0.404262 -0.272979 C 3.371823 0.663011 -0.581037 H 3.662229 1.506009 -1.195496 N 4.381850 -0.132469 -0.152192 N 2.822262 -1.565387 0.932674 O 5.069854 -1.990738 0.986021 C 0.944690 1.266834 -0.809424 H 0.207975 0.669223 -1.352782 N 0.574881 -1.152542 0.844342 H -0.221171 -0.548096 0.700552 H 0.451838 -1.965259 1.433104 C 5.778756 0.151935 -0.504930 H 6.192913 -0.678385 -1.080162 H 5.811813 1.063196 -1.101204 H 6.369316 0.286478 0.403141 O 1.348748 2.276404 -1.697197 H 1.912065 2.912022 -1.224572 O 0.330867 1.820592 0.364231 O -0.915928 2.486067 -0.037897 H -3.501958 2.825658 -0.001369 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_88.log 40 Optimized geometry from 1m5fC_1m5hpmC_88.log C -2.081466 2.338605 -0.832554 C -2.840202 0.131596 -0.975850 C -2.336100 -0.181014 0.330788 C -1.681885 0.823385 0.981144 H -1.241095 0.675322 1.958422 N -1.545521 2.059098 0.436808 N -2.725673 1.354295 -1.505520 O -1.938815 3.492942 -1.300038 N -3.471679 -0.803321 -1.716801 H -3.419406 -1.782040 -1.472721 H -3.716586 -0.571201 -2.670554 C -0.804807 3.119893 1.131530 H -1.461051 3.973909 1.310446 H -0.442235 2.730554 2.081658 H 0.041037 3.439952 0.520972 C -2.421191 -1.568590 0.913568 H -3.436975 -1.979714 0.839633 O -1.968058 -1.632745 2.253222 C 3.361075 1.002683 -0.450133 C 2.498601 -1.116718 -0.952876 C 1.674576 -1.111177 0.226618 C 1.757036 0.000788 1.017329 H 1.166078 0.101475 1.920090 N 2.578098 1.035630 0.720334 N 3.303603 -0.088434 -1.250925 O 4.088844 1.989551 -0.704007 C 0.658917 -2.161307 0.571963 H 0.290371 -2.031495 1.589993 N 2.482628 -2.155567 -1.807281 H 1.976840 -3.000823 -1.580632 H 3.109391 -2.149796 -2.600269 C 2.671140 2.209831 1.598237 H 2.393578 3.110321 1.048607 H 1.993464 2.069546 2.439483 H 3.694131 2.315262 1.965333 O 1.176300 -3.459683 0.389178 H 0.533373 -4.095582 0.740784 O -0.432319 -1.905301 -0.340464 O -1.665165 -2.521048 0.150074 H -2.651561 -1.255170 2.830148 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_315.log 40 Optimized geometry from 1m5fC_1m5hpmC_315.log C -3.434754 1.531762 -0.102050 C -1.548426 0.661012 0.970295 C -1.976079 -0.691680 0.733169 C -3.130693 -0.840865 0.021415 H -3.516151 -1.820106 -0.240265 N -3.852093 0.224706 -0.408008 N -2.273537 1.710256 0.577833 O -4.148173 2.489268 -0.478992 N -0.399766 0.919973 1.643444 H -0.070265 1.878060 1.628616 H 0.323352 0.211326 1.657459 C -5.080531 0.049939 -1.193023 H -4.983427 0.569348 -2.148222 H -5.235642 -1.013792 -1.369932 H -5.932848 0.460347 -0.647750 C -1.214621 -1.912555 1.167025 H -1.652833 -2.815135 0.736384 O -1.151214 -2.105340 2.558676 C 3.951602 1.003907 0.182627 C 3.068564 -1.031540 -0.559142 C 1.829039 -0.414535 -0.936460 C 1.729135 0.927429 -0.710040 H 0.832173 1.480562 -0.952315 N 2.748489 1.640683 -0.169929 N 4.078532 -0.327527 -0.034632 O 4.864686 1.694357 0.692787 C 0.684143 -1.201570 -1.510405 H 0.988590 -1.789737 -2.388627 N 3.272241 -2.352669 -0.744944 H 4.122483 -2.760839 -0.379136 H 2.496531 -2.971296 -0.936571 C 2.595470 3.069987 0.130442 H 3.385534 3.640161 -0.361013 H 1.623651 3.402974 -0.232596 H 2.657045 3.230836 1.209041 O -0.368645 -0.336041 -1.826698 H -1.082918 -0.855883 -2.226898 O 0.270315 -2.283983 -0.643509 O 0.185479 -1.858681 0.750783 H -1.029028 -1.259161 3.017987 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_204.log 40 Optimized geometry from 1m5fC_1m5hpmC_204.log C 3.789085 1.377622 -0.607537 C 2.824541 -0.690081 -1.136405 C 2.197120 -0.778591 0.156800 C 2.419149 0.265403 1.010336 H 1.978503 0.293626 2.000384 N 3.197607 1.319240 0.669966 N 3.591210 0.354901 -1.473394 O 4.482804 2.380034 -0.893127 N 2.653632 -1.652595 -2.060051 H 3.156321 -1.586206 -2.934746 H 2.188380 -2.517109 -1.818802 C 3.406736 2.441266 1.594342 H 2.989205 3.355939 1.168211 H 2.906792 2.213866 2.535438 H 4.474242 2.583793 1.770621 C 1.262886 -1.872853 0.580618 H 1.064481 -1.836836 1.653727 O 1.761818 -3.138061 0.208376 C -3.457942 1.720037 -0.855225 C -3.209057 -0.601097 -0.724424 C -2.431422 -0.501305 0.478765 C -2.168003 0.760568 0.922854 H -1.569092 0.940332 1.806608 N -2.642937 1.858676 0.281322 N -3.705033 0.478393 -1.339607 O -3.923294 2.756343 -1.385063 C -1.913959 -1.720245 1.203637 H -2.717374 -2.452925 1.365186 N -3.489443 -1.804718 -1.267665 H -3.967405 -1.828259 -2.158994 H -2.977893 -2.629475 -0.987465 C -2.346678 3.211930 0.769682 H -3.266887 3.709339 1.083223 H -1.663299 3.136627 1.614987 H -1.879618 3.796236 -0.025070 O -1.274537 -1.409144 2.424966 H -1.949225 -1.159541 3.076413 O -1.006627 -2.479368 0.407901 O 0.030854 -1.579312 -0.112045 H 1.194733 -3.816537 0.607564 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_127.log 40 Optimized geometry from 1m5fC_1m5hpmC_127.log C -4.343115 -1.233806 0.422008 C -2.602623 0.177884 1.094666 C -2.456939 0.713303 -0.233146 C -3.306175 0.216992 -1.180023 H -3.295894 0.567986 -2.204365 N -4.227051 -0.734513 -0.889141 N -3.521823 -0.750211 1.384353 O -5.206907 -2.111976 0.649356 N -1.831432 0.614400 2.111215 H -0.994322 1.168990 1.961796 H -1.933179 0.159612 3.009285 C -5.127251 -1.265265 -1.921814 H -4.981849 -2.342694 -2.019720 H -6.165429 -1.067137 -1.648365 H -4.898107 -0.778183 -2.868999 C -1.447916 1.792829 -0.542532 H -1.457526 2.576395 0.220649 O -1.628874 2.453709 -1.770293 C 4.176112 -1.674570 -0.310253 C 2.135604 -0.871580 0.524443 C 2.547128 0.499603 0.355589 C 3.805534 0.683551 -0.150567 H 4.213652 1.676764 -0.303254 N 4.615323 -0.348574 -0.486050 N 2.942404 -1.891639 0.200236 O 4.948169 -2.606428 -0.634337 C 1.746275 1.740256 0.688179 H 2.427036 2.601739 0.710099 N 0.938007 -1.197864 1.042144 H 0.220590 -0.499709 1.162580 H 0.669734 -2.172668 1.056292 C 5.960612 -0.122013 -1.031169 H 6.706247 -0.580676 -0.378935 H 6.036855 -0.562923 -2.026968 H 6.139329 0.951099 -1.091971 O 1.007516 1.660215 1.895524 H 1.554619 1.253684 2.586337 O 0.849550 2.161984 -0.328250 O -0.182412 1.121737 -0.499308 H -1.469561 1.829476 -2.497597 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_238.log 40 Optimized geometry from 1m5fC_1m5hpmC_238.log C -3.337529 1.854859 -0.309105 C -3.099910 -0.392946 -0.902376 C -2.535222 -0.726538 0.374313 C -2.355108 0.312933 1.239746 H -1.906781 0.170257 2.214761 N -2.726903 1.578642 0.927136 N -3.503614 0.846954 -1.199574 O -3.698889 3.031307 -0.544442 N -3.212907 -1.320944 -1.877473 H -3.700203 -1.076473 -2.729291 H -3.004609 -2.294957 -1.713822 C -2.502639 2.690144 1.859582 H -1.881865 3.450927 1.382579 H -3.456964 3.136244 2.146284 H -1.996517 2.305997 2.744516 C -2.080481 -2.125033 0.717830 H -2.797680 -2.876136 0.357564 O -1.835158 -2.307498 2.099331 C 4.428638 0.738355 0.218318 C 3.154583 -1.213784 0.039455 C 2.040707 -0.493938 -0.512372 C 2.186162 0.859762 -0.622294 H 1.397369 1.491190 -1.010610 N 3.334232 1.482524 -0.262778 N 4.299428 -0.602755 0.364040 O 5.483092 1.350814 0.503021 C 0.772930 -1.186814 -0.925796 H 0.966977 -2.111196 -1.482613 N 3.091938 -2.548298 0.224405 H 2.207138 -3.035066 0.197827 H 3.865560 -3.004098 0.690287 C 3.473744 2.940253 -0.372197 H 2.536318 3.353676 -0.742122 H 3.698649 3.362521 0.608997 H 4.282953 3.187372 -1.061937 O -0.039494 -0.324230 -1.676077 H -0.749088 -0.847299 -2.081031 O 0.165873 -1.553413 0.327684 O -0.904804 -2.518443 0.020427 H -2.676677 -2.237630 2.578158 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_98.log 40 Optimized geometry from 1m5fC_1m5hpmC_98.log C 2.582353 0.366391 0.815918 C 0.414312 1.102983 1.299011 C 0.366173 1.905200 0.105493 C 1.473913 1.859009 -0.692871 H 1.527724 2.416744 -1.621418 N 2.568128 1.129605 -0.366638 N 1.492074 0.384694 1.622218 O 3.606007 -0.301739 1.081851 N -0.630780 1.071504 2.157848 H -1.543808 1.356934 1.825910 H -0.610656 0.365091 2.882614 C 3.746266 1.089307 -1.243072 H 3.928617 0.068185 -1.580705 H 3.563829 1.732744 -2.103343 H 4.622788 1.445091 -0.697847 C -0.766382 2.818286 -0.279975 H -0.647087 3.159507 -1.310696 O -0.886974 3.970743 0.517805 C 0.485379 -2.809892 0.128094 C -1.624429 -1.966935 0.686969 C -1.570284 -0.992860 -0.366959 C -0.452127 -1.014834 -1.151257 H -0.315753 -0.315402 -1.966226 N 0.551600 -1.901699 -0.944902 N -0.616986 -2.817969 0.914810 O 1.446089 -3.593564 0.306712 C -2.691422 -0.019874 -0.633671 H -3.213214 0.270771 0.279920 N -2.692186 -2.055217 1.504441 H -3.538296 -1.529292 1.346000 H -2.705289 -2.775383 2.213621 C 1.755274 -1.897556 -1.785826 H 2.642097 -1.838944 -1.154972 H 1.801823 -2.815985 -2.375910 H 1.716661 -1.035799 -2.451700 O -3.660310 -0.538055 -1.514768 H -3.216513 -1.065808 -2.198467 O -2.206210 1.208475 -1.235752 O -2.075934 2.192364 -0.162303 H -0.811370 3.743994 1.459285 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_330.log 40 Optimized geometry from 1m5fC_1m5hpmC_330.log C -4.103342 1.644932 0.478733 C -3.614760 -0.624601 0.764782 C -2.564519 -0.577975 -0.218220 C -2.366705 0.628502 -0.826205 H -1.622892 0.765027 -1.599986 N -3.097542 1.725011 -0.499962 N -4.336692 0.456113 1.083927 O -4.751194 2.682128 0.754540 N -3.938104 -1.781330 1.379558 H -4.636077 -1.756521 2.111043 H -3.309279 -2.571836 1.338414 C -2.855701 3.021988 -1.144553 H -2.053562 2.909666 -1.873183 H -3.762700 3.361627 -1.648259 H -2.566895 3.759893 -0.393532 C -1.808214 -1.825668 -0.629295 H -2.464876 -2.520111 -1.167479 O -1.297640 -2.543024 0.471975 C 4.169116 0.956334 1.187181 C 2.641911 -0.817644 1.112856 C 2.452949 -0.658201 -0.303421 C 3.168127 0.343861 -0.899831 H 3.090810 0.542953 -1.961306 N 4.014610 1.135257 -0.201905 N 3.474558 -0.028388 1.803985 O 4.950946 1.718286 1.799801 C 1.480641 -1.471389 -1.109831 H 1.310410 -2.474114 -0.708712 N 1.997591 -1.771776 1.809859 H 2.177174 -1.860925 2.800628 H 1.352010 -2.417153 1.380823 C 4.786331 2.196003 -0.862718 H 4.544703 2.192075 -1.925048 H 4.531231 3.165269 -0.430512 H 5.854401 2.014437 -0.727850 O 1.905606 -1.552571 -2.448991 H 1.334206 -2.187083 -2.908618 O 0.244062 -0.736008 -1.002852 O -0.804913 -1.574650 -1.610790 H -0.869560 -1.917541 1.079017 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_104.log 40 Optimized geometry from 1m5fC_1m5hpmC_104.log C 3.726113 -1.385094 0.109908 C 1.566847 -1.004178 -0.713080 C 1.761852 0.418473 -0.697456 C 2.985642 0.859525 -0.272959 H 3.226314 1.915143 -0.232192 N 3.960994 0.004351 0.113831 N 2.527290 -1.847354 -0.317900 O 4.641738 -2.143520 0.500972 N 0.425187 -1.558281 -1.174605 H -0.408098 -1.001278 -1.293055 H 0.281851 -2.546708 -1.011332 C 5.273451 0.491566 0.557972 H 6.057718 0.062572 -0.068272 H 5.290396 1.577543 0.473751 H 5.446235 0.201156 1.596105 C 0.697754 1.412888 -1.058257 H -0.186168 0.959799 -1.511407 O 1.227148 2.401805 -1.913350 C -2.751232 -2.030490 0.279974 C -1.569089 -0.369418 1.428143 C -2.180977 0.674067 0.654753 C -3.034021 0.267447 -0.333636 H -3.526702 0.976840 -0.987444 N -3.324952 -1.038771 -0.540938 N -1.896592 -1.655682 1.259913 O -3.053966 -3.227069 0.066940 C -1.935204 2.141068 0.888090 H -1.559110 2.333387 1.897467 N -0.658118 -0.095556 2.389599 H -0.179082 -0.882808 2.808039 H -0.154959 0.780024 2.370288 C -4.215137 -1.458449 -1.631123 H -3.673061 -2.110301 -2.319139 H -5.071222 -2.000306 -1.224939 H -4.558937 -0.571102 -2.161422 O -3.102385 2.873895 0.634754 H -2.984999 3.773437 0.979413 O -0.962697 2.709793 -0.045943 O 0.289290 1.986896 0.198049 H 0.494156 2.952808 -2.230520 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_323.log 40 Optimized geometry from 1m5fC_1m5hpmC_323.log C 4.598533 0.689027 0.155592 C 3.209820 -1.097270 -0.434337 C 2.084319 -0.223919 -0.623227 C 2.292359 1.099957 -0.357993 H 1.505132 1.835598 -0.461248 N 3.503185 1.565525 0.034765 N 4.410209 -0.633594 -0.068930 O 5.710270 1.167863 0.476569 N 3.102258 -2.424202 -0.647370 H 2.198917 -2.867787 -0.732835 H 3.898945 -3.010203 -0.435211 C 3.720791 2.994869 0.294727 H 4.447585 3.395663 -0.414982 H 2.772027 3.518151 0.182076 H 4.098113 3.133619 1.309273 C 0.754258 -0.733845 -1.104099 H 0.855697 -1.396277 -1.972310 O -0.100043 0.339121 -1.401146 C -3.520630 1.749646 0.298653 C -2.102678 0.163299 1.283330 C -2.513435 -0.853917 0.348649 C -3.441416 -0.474782 -0.580256 H -3.812592 -1.168702 -1.326567 N -3.943719 0.782457 -0.632641 N -2.610789 1.403339 1.237717 O -4.011448 2.900564 0.222579 C -1.965750 -2.258904 0.260459 H -2.672163 -2.890233 -0.295461 N -1.207789 -0.088806 2.252181 H -0.907074 0.667314 2.851735 H -0.745271 -0.984971 2.302582 C -4.913537 1.175552 -1.662291 H -5.841208 1.510024 -1.194083 H -4.501858 1.989250 -2.262559 H -5.114173 0.315769 -2.300713 O -1.655483 -2.841080 1.516540 H -2.449051 -2.816559 2.074923 O -0.808713 -2.388147 -0.552990 O 0.261731 -1.531763 -0.011298 H -0.892820 -0.014447 -1.831951 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_260.log 40 Optimized geometry from 1m5fC_1m5hpmC_260.log C 5.416427 -0.585308 -0.187850 C 3.136799 -1.047337 -0.441590 C 2.782547 0.337922 -0.271991 C 3.822411 1.200517 -0.066052 H 3.670846 2.265638 0.056946 N 5.109328 0.778404 -0.021875 N 4.408091 -1.462859 -0.402789 O 6.616911 -0.935583 -0.128672 N 2.197033 -1.984837 -0.673933 H 2.482561 -2.954237 -0.712746 H 1.217538 -1.791889 -0.532141 C 6.213437 1.717600 0.217173 H 6.725697 1.455431 1.145231 H 6.926251 1.672575 -0.608026 H 5.807026 2.725519 0.295493 C 1.350985 0.827180 -0.332846 H 0.824919 0.443335 -1.213141 O 1.198375 2.221403 -0.371615 C -5.463282 0.157265 -0.396982 C -3.733416 -1.392679 -0.117269 C -2.787290 -0.357211 0.205699 C -3.268009 0.921475 0.197516 H -2.639549 1.776137 0.411401 N -4.566217 1.195622 -0.091892 N -5.008774 -1.119185 -0.409905 O -6.655488 0.451032 -0.645598 C -1.339796 -0.699269 0.487034 H -0.864670 -1.139983 -0.394791 N -3.351415 -2.686154 -0.172283 H -2.482804 -2.973688 0.258592 H -4.069323 -3.386982 -0.302094 C -5.071305 2.576118 -0.085759 H -5.494802 2.819913 -1.061597 H -5.845508 2.686002 0.676396 H -4.244612 3.250748 0.134199 O -1.189427 -1.660309 1.511259 H -1.714569 -1.384074 2.281197 O -0.684323 0.522612 0.812946 O 0.755578 0.269564 0.854044 H 1.494634 2.601212 0.472406 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_318.log 40 Optimized geometry from 1m5fC_1m5hpmC_318.log C -4.439037 -0.674670 0.300694 C -3.074089 1.127277 -0.300199 C -1.997699 0.251031 -0.680335 C -2.230256 -1.086822 -0.536067 H -1.495618 -1.832804 -0.811708 N -3.407863 -1.561798 -0.059721 N -4.236865 0.658168 0.165239 O -5.510368 -1.153380 0.738643 N -2.959674 2.464477 -0.433238 H -3.713013 3.045361 -0.089687 H -2.054902 2.894052 -0.566290 C -3.646656 -3.004900 0.080153 H -4.508121 -3.298340 -0.522726 H -2.761400 -3.540360 -0.261069 H -3.843699 -3.248652 1.125912 C -0.706138 0.772652 -1.271501 H -0.892042 1.418921 -2.136011 O 0.181735 -0.216459 -1.718125 C 3.195115 -1.839110 0.490355 C 2.013967 -0.003233 1.346271 C 2.501121 0.857214 0.298317 C 3.365366 0.287087 -0.592826 H 3.788062 0.856604 -1.413487 N 3.733423 -1.014474 -0.515537 N 2.361593 -1.297547 1.408743 O 3.521045 -3.049428 0.503255 C 2.066842 2.281199 0.045565 H 2.819483 2.797309 -0.564751 N 1.201750 0.456459 2.311710 H 0.850892 -0.183372 3.010459 H 0.884310 1.415575 2.297472 C 4.668064 -1.602698 -1.483551 H 4.183961 -2.420174 -2.021025 H 4.970695 -0.830209 -2.189734 H 5.547359 -1.988065 -0.963575 O 1.789886 3.021970 1.225688 H 2.598081 3.060597 1.762197 O 0.921769 2.390287 -0.788263 O -0.153910 1.566700 -0.213010 H 0.478552 -0.751115 -0.963121 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_72.log 40 Optimized geometry from 1m5fC_1m5hpmC_72.log C -3.707168 1.636539 -0.376834 C -2.974876 -0.491597 -1.000336 C -2.520132 -0.786883 0.327659 C -2.636937 0.223971 1.237500 H -2.294571 0.111727 2.258510 N -3.190850 1.419186 0.913128 N -3.561576 0.665536 -1.312649 O -4.277271 2.724996 -0.617361 N -2.763968 -1.366135 -2.017586 H -2.487749 -2.320050 -1.827707 H -3.236556 -1.191511 -2.895543 C -3.292540 2.505995 1.896799 H -4.341628 2.739508 2.089347 H -2.810532 2.188872 2.820962 H -2.793407 3.396632 1.510716 C -1.948445 -2.135515 0.702996 H -2.602775 -2.944699 0.345859 O -1.711612 -2.271228 2.090027 C 4.565783 0.818197 0.276916 C 3.268925 -1.116786 0.078001 C 2.166760 -0.379732 -0.475449 C 2.328851 0.972999 -0.573050 H 1.550446 1.616944 -0.961674 N 3.481550 1.579384 -0.200134 N 4.419354 -0.521957 0.413099 O 5.627649 1.415257 0.567146 C 0.895961 -1.057857 -0.903918 H 1.088672 -1.984184 -1.458248 N 3.189723 -2.451369 0.254381 H 2.301879 -2.931080 0.211648 H 3.956335 -2.920233 0.718776 C 3.638918 3.036239 -0.295248 H 3.879384 3.444144 0.688298 H 4.444641 3.281004 -0.990018 H 2.703395 3.466254 -0.650775 O 0.101972 -0.186490 -1.663148 H -0.635957 -0.693721 -2.043763 O 0.266525 -1.423108 0.339598 O -0.743309 -2.451496 0.022870 H -2.563422 -2.348997 2.548662 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_193.log 40 Optimized geometry from 1m5fC_1m5hpmC_193.log C -5.482676 0.599216 -0.514047 C -3.958950 -1.156482 -0.250044 C -2.891871 -0.250064 0.083228 C -3.212225 1.076092 0.096365 H -2.480871 1.842390 0.315983 N -4.469085 1.512239 -0.179748 N -5.191501 -0.724074 -0.539663 O -6.624794 1.044068 -0.776257 N -3.735583 -2.485006 -0.323438 H -2.901707 -2.879923 0.090652 H -4.524815 -3.095685 -0.487715 C -4.797048 2.943515 -0.144997 H -3.903383 3.499207 0.137869 H -5.137850 3.273804 -1.128254 H -5.587022 3.125663 0.586221 C -1.484610 -0.748949 0.310164 H -1.066662 -1.176841 -0.608866 O -1.495153 -1.714367 1.341204 C 5.401216 0.270119 -0.850588 C 3.431892 -0.977589 -0.627301 C 2.941522 -0.102394 0.405565 C 3.755797 0.937021 0.756955 H 3.469868 1.647060 1.525143 N 4.957089 1.140028 0.165622 N 4.617721 -0.773596 -1.213577 O 6.514521 0.493189 -1.377569 C 1.595731 -0.236200 1.063897 H 1.512454 0.421152 1.934723 N 2.704060 -2.025871 -1.054709 H 1.882542 -2.319236 -0.544477 H 3.113186 -2.660228 -1.727354 C 5.826826 2.255294 0.564265 H 6.777624 1.870338 0.937996 H 6.017283 2.902297 -0.293974 H 5.329212 2.823877 1.349082 O 1.280995 -1.577069 1.427784 H 1.641898 -1.753059 2.311804 O 0.666359 0.177307 0.066543 O -0.656040 0.364555 0.668071 H -0.561382 -1.985797 1.460783 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_10.log 40 Optimized geometry from 1m5fC_1m5hpmC_10.log C -2.016390 -1.588279 -0.729953 C 0.013817 -0.813642 -1.597856 C 0.771450 -1.581858 -0.653139 C 0.044716 -2.288762 0.265766 H 0.523402 -2.875039 1.039962 N -1.307406 -2.305380 0.252878 N -1.321570 -0.864038 -1.638728 O -3.266635 -1.650093 -0.725542 N 0.621156 -0.026234 -2.520611 H 0.018325 0.618711 -3.017382 H 1.557951 0.307487 -2.333797 C -2.069744 -3.031292 1.276169 H -2.729008 -2.339427 1.803177 H -2.672600 -3.812297 0.808406 H -1.370617 -3.479560 1.981567 C 2.275079 -1.615345 -0.612608 H 2.719104 -1.394316 -1.587757 O 2.703170 -2.854548 -0.118645 C -2.016326 1.588346 0.729954 C 0.013856 0.813643 1.597857 C 0.771515 1.581833 0.653139 C 0.044803 2.288764 -0.265763 H 0.523509 2.875029 -1.039957 N -1.307318 2.305428 -0.252874 N -1.321529 0.864083 1.638729 O -3.266569 1.650200 0.725543 C 2.275145 1.615265 0.612603 H 2.719165 1.394218 1.587750 N 0.621170 0.026216 2.520613 H 1.557954 -0.307536 2.333800 H 0.018319 -0.618710 3.017383 C -2.069631 3.031367 -1.276164 H -2.728911 2.339524 -1.803181 H -2.672468 3.812384 -0.808398 H -1.370487 3.479621 -1.981554 O 2.703280 2.854453 0.118640 H 3.665304 2.913512 0.231529 O 2.841802 0.650150 -0.332972 O 2.841778 -0.650251 0.332965 H 3.665191 -2.913644 -0.231540 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_296.log 40 Optimized geometry from 1m5fC_1m5hpmC_296.log C 3.530345 -1.857266 -0.331233 C 1.856690 -0.714630 0.849002 C 2.433535 0.565496 0.524347 C 3.582535 0.532664 -0.215143 H 4.097166 1.443596 -0.501971 N 4.142210 -0.627207 -0.637986 N 2.406829 -1.860431 0.422378 O 4.054529 -2.908119 -0.769040 N 0.755640 -0.821192 1.613405 H 0.316978 -1.726053 1.715897 H 0.248971 0.005516 1.893952 C 5.371839 -0.635501 -1.440068 H 5.719608 0.389961 -1.560404 H 6.139333 -1.224239 -0.934126 H 5.173704 -1.073894 -2.420302 C 1.866618 1.917731 0.893816 H 2.661456 2.674555 0.858378 O 1.211117 1.943552 2.152665 C -3.912161 -1.452574 -0.530404 C -2.811596 0.440776 -1.359296 C -2.265628 0.746650 -0.062707 C -2.588303 -0.113085 0.949170 H -2.215504 0.032236 1.957155 N -3.385383 -1.188794 0.750601 N -3.606380 -0.619490 -1.553563 O -4.649813 -2.453935 -0.672050 C -1.314236 1.872681 0.212506 H -1.155801 2.012197 1.284401 N -2.529329 1.205356 -2.429255 H -2.983494 1.004173 -3.309596 H -2.036577 2.080640 -2.316900 C -3.703038 -2.116137 1.843976 H -3.365203 -3.120892 1.583094 H -3.192890 -1.781533 2.746641 H -4.780732 -2.134607 2.017113 O -1.762991 3.067299 -0.386284 H -1.180257 3.787571 -0.098362 O -0.067008 1.435893 -0.373135 O 0.957377 2.442565 -0.066805 H 1.842837 1.674215 2.839360 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_340.log 40 Optimized geometry from 1m5fC_1m5hpmC_340.log C -3.854967 -1.292729 0.365627 C -2.288445 -0.040215 1.569641 C -2.276229 0.996261 0.574259 C -3.068755 0.791584 -0.519457 H -3.111911 1.504659 -1.332572 N -3.851073 -0.309221 -0.641290 N -3.064117 -1.124057 1.452042 O -4.591754 -2.294590 0.216357 N -1.521825 0.042471 2.675645 H -1.513003 -0.739723 3.316693 H -0.795351 0.736368 2.770191 C -4.709752 -0.511449 -1.815099 H -4.590640 0.335658 -2.489633 H -4.423551 -1.431485 -2.328409 H -5.752552 -0.585777 -1.500849 C -1.377501 2.196196 0.683157 H -1.307370 2.563749 1.715207 O -1.819448 3.205501 -0.184122 C 4.570717 -0.768247 0.230496 C 2.413313 -1.600793 -0.114060 C 1.911989 -0.299600 -0.458620 C 2.818205 0.719573 -0.452659 H 2.536090 1.735705 -0.697308 N 4.121017 0.515038 -0.128891 N 3.692470 -1.800077 0.222043 O 5.776257 -0.913554 0.541465 C 0.462928 -0.077930 -0.794808 H -0.192651 -0.517623 -0.036959 N 1.596911 -2.674118 -0.096665 H 1.999177 -3.584894 0.080908 H 0.668559 -2.637780 -0.492730 C 5.085264 1.622598 -0.127732 H 5.482596 1.770207 0.878676 H 5.909294 1.397165 -0.807214 H 4.576038 2.527635 -0.456968 O 0.191682 -0.611567 -2.067365 H -0.772186 -0.681458 -2.168769 O 0.135532 1.325697 -0.906901 O 0.013795 1.868816 0.442712 H -1.295366 4.003400 -0.012088 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_336.log 40 Optimized geometry from 1m5fC_1m5hpmC_336.log C 3.781152 -0.969148 1.089705 C 2.878301 1.082496 0.398565 C 2.347130 0.496390 -0.807404 C 2.602854 -0.834010 -0.987909 H 2.248702 -1.363925 -1.865619 N 3.296520 -1.569776 -0.087399 N 3.559060 0.349680 1.292157 O 4.407608 -1.684044 1.906302 N 2.728337 2.388204 0.672994 H 3.111535 2.759996 1.531097 H 2.217221 2.989560 0.042630 C 3.554371 -2.998428 -0.307737 H 3.077043 -3.298554 -1.239995 H 4.629519 -3.178954 -0.369681 H 3.141569 -3.579778 0.518665 C 1.473500 1.184074 -1.823806 H 1.490611 0.636855 -2.774449 O 1.877207 2.520761 -1.992739 C -4.452648 -1.000447 -0.201690 C -2.132129 -1.110222 -0.489733 C -1.922943 0.034136 0.351815 C -3.049363 0.641240 0.833426 H -2.997208 1.525546 1.456986 N -4.290247 0.166105 0.569014 N -3.356098 -1.597556 -0.726388 O -5.612396 -1.437862 -0.382511 C -0.561470 0.575575 0.690973 H 0.211919 -0.193808 0.622687 N -1.093907 -1.769880 -1.052063 H -0.199832 -1.311915 -1.157289 H -1.310455 -2.504866 -1.712669 C -5.491086 0.840032 1.079309 H -6.141250 1.112887 0.245925 H -6.034921 0.175138 1.753224 H -5.186998 1.738484 1.614829 O -0.575967 1.172104 1.958200 H 0.341151 1.375155 2.204777 O -0.166403 1.675044 -0.195011 O 0.066163 1.102970 -1.517520 H 1.360021 2.908824 -2.716173 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_291.log 40 Optimized geometry from 1m5fC_1m5hpmC_291.log C 4.118919 1.606188 -0.555783 C 3.594290 -0.661774 -0.788342 C 2.568545 -0.583432 0.218098 C 2.400173 0.637019 0.806981 H 1.677786 0.797929 1.596093 N 3.132091 1.719216 0.438607 N 4.322320 0.403654 -1.144211 O 4.777840 2.628231 -0.860656 N 3.887572 -1.833163 -1.389724 H 4.570767 -1.832829 -2.135275 H 3.253921 -2.617060 -1.312631 C 2.929380 3.027489 1.073724 H 3.849502 3.348785 1.565942 H 2.651689 3.765811 0.319143 H 2.131885 2.940412 1.810943 C 1.806368 -1.811009 0.677157 H 2.461957 -2.494067 1.230825 O 1.275008 -2.559560 -0.392751 C -4.229713 0.887192 -1.183776 C -2.713038 -0.892413 -1.048692 C -2.444702 -0.620459 0.336835 C -3.091248 0.457003 0.878082 H -2.939057 0.750475 1.909207 N -3.959482 1.207216 0.161564 N -3.586821 -0.160025 -1.751601 O -5.055266 1.592448 -1.806875 C -1.471659 -1.404989 1.169881 H -1.315366 -2.425920 0.811830 N -2.110729 -1.903663 -1.701583 H -1.394349 -2.473824 -1.278349 H -2.320750 -2.048926 -2.679732 C -4.644390 2.362458 0.758018 H -4.304713 2.476078 1.787106 H -4.406471 3.264005 0.190416 H -5.724228 2.203144 0.742267 O -1.889206 -1.423587 2.514459 H -1.316295 -2.037938 2.999080 O -0.228862 -0.688279 1.024861 O 0.815713 -1.513842 1.658945 H 0.829706 -1.951656 -1.005175 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_348.log 40 Optimized geometry from 1m5fC_1m5hpmC_348.log C 3.271911 1.744885 -0.249446 C 1.501276 0.895107 1.019074 C 1.985704 -0.454182 0.890121 C 3.137635 -0.610540 0.174882 H 3.604231 -1.577806 0.034088 N 3.779257 0.441720 -0.391602 N 2.135300 1.933060 0.466501 O 3.890921 2.688684 -0.791625 N 0.392994 1.166321 1.748249 H 0.010980 2.101283 1.670969 H -0.280026 0.430582 1.917889 C 5.031199 0.257783 -1.138695 H 5.840599 0.796137 -0.641178 H 5.265064 -0.805607 -1.172725 H 4.918719 0.641356 -2.154138 C 1.270065 -1.615067 1.540402 H 1.077113 -1.406762 2.599129 O 1.965267 -2.832497 1.495308 C -3.986870 0.933001 0.155403 C -2.894407 -1.079767 -0.328655 C -1.695885 -0.389692 -0.719936 C -1.715430 0.969928 -0.599502 H -0.850067 1.573514 -0.846179 N -2.811723 1.637451 -0.167599 N -3.987359 -0.420753 0.069412 O -4.989283 1.586413 0.522742 C -0.445892 -1.051822 -1.218917 H 0.372197 -0.332731 -1.280251 N -2.963085 -2.428331 -0.375856 H -3.784033 -2.878018 0.008319 H -2.111583 -2.972551 -0.432962 C -2.793679 3.095225 0.010346 H -3.001787 3.340897 1.053615 H -1.807475 3.468558 -0.264054 H -3.551133 3.558747 -0.624331 O -0.535537 -1.656800 -2.483108 H -1.371499 -2.144483 -2.565075 O -0.028359 -2.165969 -0.356633 O -0.078778 -1.764534 1.047419 H 2.063394 -3.110936 0.569873 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_328.log 40 Optimized geometry from 1m5fC_1m5hpmC_328.log C 5.415138 0.260055 -0.881666 C 3.206577 -0.498692 -1.029916 C 2.907530 -0.031647 0.297772 C 3.918679 0.610658 0.955847 H 3.784712 1.006229 1.956721 N 5.142840 0.775587 0.400433 N 4.421377 -0.359978 -1.565514 O 6.566537 0.402977 -1.348933 N 2.272538 -1.130363 -1.777522 H 2.514311 -1.354085 -2.734741 H 1.289011 -1.025208 -1.563603 C 6.220974 1.472853 1.114516 H 5.838736 1.822116 2.072981 H 7.057685 0.790908 1.278051 H 6.563178 2.324821 0.524324 C 1.598801 -0.261287 1.001830 H 1.575950 0.235293 1.972996 O 1.310660 -1.623065 1.257751 C -5.470668 0.543967 -0.488428 C -3.932266 -1.187149 -0.155720 C -2.884794 -0.261113 0.186197 C -3.221444 1.060999 0.166015 H -2.503327 1.838852 0.388571 N -4.476276 1.476081 -0.149037 N -5.163158 -0.776049 -0.480289 O -6.611610 0.968770 -0.786482 C -1.474413 -0.732310 0.448457 H -1.022018 -1.149566 -0.458430 N -3.689337 -2.513775 -0.202669 H -2.863309 -2.887864 0.245640 H -4.468547 -3.137147 -0.367823 C -4.824396 2.903213 -0.147616 H -5.158089 3.208342 -1.141254 H -5.625591 3.089113 0.570422 H -3.942331 3.477909 0.133708 O -1.492700 -1.693892 1.481675 H -0.568318 -1.998727 1.578540 O -0.670282 0.395311 0.835675 O 0.612123 0.343039 0.146593 H 1.495922 -2.163893 0.472130 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_175.log 40 Optimized geometry from 1m5fC_1m5hpmC_175.log C -4.826272 -0.170581 -0.295295 C -3.031991 -1.284986 0.708153 C -2.271020 -0.070552 0.815224 C -2.859935 1.055627 0.319895 H -2.362414 2.016754 0.337911 N -4.103657 1.033674 -0.222184 N -4.260495 -1.306592 0.179592 O -5.970425 -0.149043 -0.805746 N -2.534070 -2.454840 1.158217 H -3.065699 -3.299083 0.991424 H -1.552964 -2.550888 1.378783 C -4.730570 2.256556 -0.740708 H -4.040661 3.088595 -0.603388 H -4.953328 2.137164 -1.802780 H -5.658396 2.456361 -0.201276 C -0.892448 -0.046089 1.425577 H -0.885848 -0.502521 2.424700 O -0.322134 1.250750 1.490234 C 4.877802 -0.274521 0.100487 C 2.918402 -1.219121 -0.760775 C 2.228747 0.042224 -0.718364 C 2.944108 1.100959 -0.241232 H 2.519384 2.094942 -0.183191 N 4.230524 0.970749 0.174550 N 4.190266 -1.346075 -0.364639 O 6.072777 -0.349057 0.471612 C 0.828631 0.216120 -1.259270 H 0.785085 -0.055197 -2.321273 N 2.308493 -2.323805 -1.238595 H 1.303839 -2.340845 -1.350656 H 2.796985 -3.207221 -1.175705 C 4.986520 2.124287 0.679777 H 4.326988 2.991036 0.709505 H 5.357293 1.913098 1.684199 H 5.833533 2.331663 0.022378 O 0.327746 1.520071 -1.156906 H 0.152598 1.713271 -0.209524 O -0.091675 -0.760037 -0.717330 O 0.033959 -0.884984 0.738415 H -0.807652 1.799951 2.127251 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_123.log 40 Optimized geometry from 1m5fC_1m5hpmC_123.log C 3.023377 -0.105760 -0.141002 C 1.509428 -0.603232 1.566857 C 0.677275 -1.364146 0.676964 C 1.126706 -1.494866 -0.604267 H 0.571340 -2.045719 -1.351883 N 2.290082 -0.928322 -1.014480 N 2.625296 0.003332 1.149487 O 4.036478 0.481900 -0.586311 N 1.169646 -0.447060 2.863307 H 0.456993 -1.022032 3.289306 H 1.815317 0.033926 3.475601 C 2.731585 -1.027574 -2.411068 H 3.754295 -1.406908 -2.447391 H 2.070664 -1.712661 -2.940857 H 2.700229 -0.042837 -2.882654 C -0.637039 -1.941153 1.136347 H -1.227137 -1.202335 1.685188 O -0.379343 -3.069280 1.943426 C -0.016495 2.584838 0.015453 C -0.656624 0.990170 -1.574385 C -1.728294 0.519173 -0.743707 C -1.898447 1.172379 0.445997 H -2.681788 0.888465 1.138977 N -1.093795 2.188354 0.832404 N 0.147282 1.988834 -1.188861 O 0.742445 3.488815 0.432395 C -2.631140 -0.635473 -1.083412 H -2.315514 -1.177383 -1.977667 N -0.423906 0.469433 -2.799097 H -0.856601 -0.393548 -3.093286 H 0.432944 0.732325 -3.268279 C -1.270803 2.853589 2.129588 H -1.436130 3.921795 1.977538 H -2.133555 2.417465 2.632074 H -0.378688 2.712919 2.742746 O -3.957281 -0.189182 -1.192007 H -4.494782 -0.901573 -1.575891 O -2.691009 -1.622575 -0.002234 O -1.434493 -2.354797 0.003322 H -1.191351 -3.290626 2.428241 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_341.log 40 Optimized geometry from 1m5fC_1m5hpmC_341.log C 5.465213 0.188781 -0.231741 C 3.626531 -1.081443 0.466025 C 2.753195 0.061269 0.406049 C 3.319889 1.231568 -0.013843 H 2.742437 2.145215 -0.098715 N 4.632326 1.318896 -0.338112 N 4.925609 -0.990012 0.164835 O 6.677495 0.313942 -0.516631 N 3.170265 -2.291717 0.854589 H 2.178152 -2.487348 0.873014 H 3.805791 -3.077389 0.807656 C 5.224509 2.588404 -0.780679 H 4.445292 3.349804 -0.794758 H 6.016691 2.886321 -0.091167 H 5.645172 2.473685 -1.781385 C 1.306529 0.059382 0.827316 H 0.830459 1.011732 0.582608 O 1.093963 -0.128667 2.209110 C -5.413932 0.392690 0.268365 C -3.774668 -1.155032 -0.361111 C -2.790955 -0.116429 -0.521159 C -3.212577 1.160686 -0.280373 H -2.540980 2.007069 -0.378345 N -4.485646 1.437920 0.090000 N -5.027957 -0.882335 0.022070 O -6.572527 0.687894 0.640288 C -1.352119 -0.358320 -0.894616 H -0.854453 0.585632 -1.142771 N -3.458685 -2.446122 -0.576717 H -2.591029 -2.679689 -1.040488 H -4.195082 -3.138434 -0.543889 C -4.924865 2.814701 0.352289 H -5.754367 3.070789 -0.309618 H -5.255066 2.908360 1.388654 H -4.090329 3.491022 0.170822 O -1.182254 -1.296786 -1.944717 H -1.289323 -0.834390 -2.790730 O -0.755069 -0.916656 0.272946 O 0.693154 -0.981713 0.049230 H 1.616655 -0.880449 2.531524 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_265.log 40 Optimized geometry from 1m5fC_1m5hpmC_265.log C -3.858990 -1.731842 0.028488 C -2.405847 -0.280019 1.150767 C -2.544217 0.723411 0.135067 C -3.342663 0.402174 -0.927411 H -3.501811 1.091262 -1.748049 N -3.985686 -0.786179 -1.007785 N -3.056215 -1.448021 1.082391 O -4.489848 -2.808807 -0.070755 N -1.628411 -0.081534 2.239765 H -1.513864 -0.854097 2.883019 H -0.931392 0.653019 2.266147 C -4.869342 -1.100717 -2.138045 H -5.889870 -1.248770 -1.779391 H -4.844623 -0.270332 -2.842858 H -4.528015 -2.011452 -2.633125 C -1.878783 2.067297 0.197102 H -1.552371 2.317340 1.208733 O -2.730545 3.058852 -0.308318 C 4.480115 -1.359994 -0.231349 C 2.304205 -0.911091 0.509763 C 2.401269 0.468458 0.108953 C 3.577367 0.844488 -0.476141 H 3.741904 1.859784 -0.819390 N 4.603658 -0.022667 -0.652607 N 3.321177 -1.765848 0.340065 O 5.451449 -2.130425 -0.409068 C 1.324627 1.500574 0.299161 H 1.633923 2.459901 -0.123594 N 1.185292 -1.399415 1.071816 H 0.353822 -0.838561 1.182886 H 1.143103 -2.379416 1.316006 C 5.859194 0.398272 -1.286213 H 6.023757 -0.177165 -2.199365 H 5.790643 1.458326 -1.528290 H 6.693528 0.232063 -0.602336 O 1.006694 1.645590 1.669293 H 0.666752 2.541649 1.816281 O 0.187774 1.032410 -0.449571 O -0.709267 2.157136 -0.690405 H -2.375867 3.927992 -0.062464 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_190.log 40 Optimized geometry from 1m5fC_1m5hpmC_190.log C 1.941187 1.800823 0.207511 C -0.131492 1.590243 1.276217 C -0.842463 1.732468 0.031016 C -0.072615 1.881148 -1.086774 H -0.516838 1.974478 -2.071398 N 1.281451 1.915839 -1.031857 N 1.205195 1.654534 1.333963 O 3.192220 1.857053 0.220366 N -0.784316 1.404982 2.435735 H -1.793696 1.408402 2.470404 H -0.252488 1.292923 3.287846 C 2.091928 2.018718 -2.251433 H 2.758849 1.158650 -2.326647 H 1.426623 2.040472 -3.114317 H 2.687825 2.933626 -2.228745 C -2.326810 1.613824 -0.137318 H -2.636636 2.017386 -1.106314 O -3.007635 2.219862 0.926153 C 1.714370 -1.827980 1.074020 C -0.622194 -1.914271 0.996773 C -0.640732 -1.673220 -0.420144 C 0.580994 -1.504999 -1.009878 H 0.690518 -1.308562 -2.070381 N 1.738594 -1.593891 -0.312971 N 0.519980 -2.005511 1.686447 O 2.803737 -1.873024 1.689613 C -1.918586 -1.661836 -1.230257 H -2.682503 -2.279163 -0.751077 N -1.768018 -2.111976 1.691212 H -1.688613 -2.146194 2.699555 H -2.640823 -1.756490 1.327032 C 3.040975 -1.430894 -0.971985 H 3.633865 -2.337887 -0.836833 H 2.874781 -1.257032 -2.034293 H 3.572187 -0.583440 -0.537674 O -1.803522 -2.147690 -2.540931 H -1.191060 -1.596166 -3.055135 O -2.471015 -0.327070 -1.421784 O -2.779574 0.219460 -0.104309 H -3.953245 2.258278 0.710918 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_279.log 40 Optimized geometry from 1m5fC_1m5hpmC_279.log C -3.776276 1.725373 0.831834 C -2.812061 -0.391608 1.099329 C -2.535303 -0.497261 -0.309146 C -2.887165 0.578218 -1.073280 H -2.698212 0.601694 -2.141083 N -3.492689 1.670497 -0.545803 N -3.417571 0.681781 1.619123 O -4.341120 2.747790 1.283145 N -2.480803 -1.385933 1.948824 H -2.596164 -1.227906 2.941147 H -1.849712 -2.116592 1.646126 C -3.846494 2.824904 -1.381514 H -3.312857 3.711997 -1.034422 H -3.568473 2.608124 -2.412307 H -4.920791 3.009913 -1.324016 C -1.936295 -1.701066 -0.983710 H -1.588402 -1.446010 -1.987002 O -2.803418 -2.799610 -1.116663 C 4.407075 1.041258 0.728018 C 2.885000 -0.697964 1.085388 C 2.415116 -0.631266 -0.271759 C 2.992618 0.315957 -1.068249 H 2.708782 0.439458 -2.105430 N 3.962326 1.141709 -0.604592 N 3.846690 0.112970 1.540725 O 5.308755 1.820071 1.113357 C 1.354515 -1.561343 -0.792732 H 1.571000 -2.610401 -0.559866 N 2.388508 -1.607420 1.948535 H 1.539826 -2.114715 1.742014 H 2.692547 -1.570459 2.912470 C 4.597756 2.138180 -1.477888 H 4.458642 3.138085 -1.062979 H 5.666766 1.931077 -1.558440 H 4.139556 2.084350 -2.464835 O 1.174678 -1.391801 -2.173993 H 0.676005 -2.151696 -2.510336 O 0.172925 -1.187207 -0.055277 O -0.813029 -2.253353 -0.231987 H -3.304993 -2.929547 -0.295127 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_136.log 40 Optimized geometry from 1m5fC_1m5hpmC_136.log C -0.561382 2.526051 -0.406160 C -0.863538 0.586828 -1.684379 C -1.905853 0.117296 -0.816641 C -2.225983 0.932853 0.234589 H -2.990516 0.655119 0.950791 N -1.594117 2.107179 0.456397 N -0.248117 1.757285 -1.475066 O 0.022517 3.603818 -0.152836 N -0.474112 -0.110269 -2.775935 H -0.732963 -1.079174 -2.890359 H 0.376491 0.184224 -3.238388 C -1.917617 2.941538 1.620957 H -2.252275 3.926710 1.290616 H -2.711325 2.456458 2.187886 H -1.032659 3.055409 2.249687 C -2.596674 -1.214265 -0.934565 H -2.237548 -1.812182 -1.775002 O -3.986323 -1.035501 -0.985781 C 3.247049 0.190405 -0.105943 C 1.658259 -0.058790 1.592458 C 0.931754 -1.045341 0.840365 C 1.441185 -1.361739 -0.385846 H 0.960626 -2.076369 -1.040277 N 2.578195 -0.791200 -0.857674 N 2.763553 0.524603 1.115508 O 4.273155 0.718472 -0.594007 C -0.349291 -1.644425 1.372159 H -1.040902 -0.871151 1.708122 N 1.227957 0.339189 2.806949 H 0.513689 -0.172267 3.305252 H 1.796471 0.991817 3.330039 C 3.071193 -1.101259 -2.205751 H 4.091924 -1.484216 -2.151016 H 2.421857 -1.855254 -2.648734 H 3.062291 -0.199522 -2.821637 O -0.139322 -2.472591 2.497440 H 0.610696 -3.062591 2.316899 O -0.990260 -2.379828 0.316504 O -2.402355 -2.031280 0.270722 H -4.403277 -1.884162 -1.208928 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_202.log 40 Optimized geometry from 1m5fC_1m5hpmC_202.log C -3.364659 1.863807 -0.235393 C -2.941926 -0.292202 -1.029209 C -2.556965 -0.757516 0.270869 C -2.594608 0.168382 1.273548 H -2.311210 -0.079690 2.288518 N -2.984597 1.447972 1.052421 N -3.341907 0.961689 -1.248471 O -3.712563 3.054976 -0.401930 N -2.852079 -1.102181 -2.117289 H -2.765309 -2.103455 -2.006755 H -3.287905 -0.777432 -2.971921 C -3.011021 2.433074 2.141526 H -2.345233 3.265069 1.904566 H -4.025929 2.813398 2.273143 H -2.680242 1.947173 3.058577 C -2.085993 -2.172520 0.518099 H -2.777455 -2.904831 0.076387 O -1.885445 -2.457959 1.888996 C 4.437297 0.753890 0.391645 C 3.113569 -1.167566 0.225780 C 2.092402 -0.461524 -0.498306 C 2.318406 0.866512 -0.724899 H 1.607966 1.484022 -1.258756 N 3.451559 1.479494 -0.304213 N 4.233916 -0.562879 0.637365 O 5.470644 1.357657 0.760932 C 0.842054 -1.140364 -0.987559 H 1.058523 -2.067386 -1.533482 N 2.988835 -2.482659 0.496328 H 3.691554 -2.922539 1.075638 H 2.100439 -2.951970 0.391988 C 3.687332 2.905734 -0.566587 H 3.805162 3.441332 0.377315 H 4.594147 3.026961 -1.162186 H 2.833590 3.306351 -1.111877 O 0.091206 -0.262923 -1.782029 H -0.665178 -0.748671 -2.155395 O 0.148378 -1.504569 0.220550 O -0.883316 -2.484751 -0.169027 H -2.749579 -2.536090 2.324228 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_338.log 40 Optimized geometry from 1m5fC_1m5hpmC_338.log C 3.221281 1.700420 -0.346548 C 1.481810 0.992783 1.045706 C 1.906775 -0.377328 0.965816 C 2.991869 -0.627674 0.177029 H 3.377023 -1.630801 0.043776 N 3.644920 0.364998 -0.476478 N 2.136583 1.975270 0.419981 O 3.860925 2.590735 -0.951982 N 0.409006 1.344006 1.793959 H 0.053194 2.285398 1.679909 H -0.278911 0.645194 2.040145 C 4.800203 0.079320 -1.337543 H 4.580618 0.385467 -2.362392 H 5.675104 0.626110 -0.981279 H 5.001317 -0.991231 -1.310569 C 1.177183 -1.483366 1.687153 H 0.922580 -1.177614 2.711640 O 1.881344 -2.707432 1.697169 C -3.874540 0.987087 0.121591 C -2.899577 -1.070720 -0.421154 C -1.651641 -0.441992 -0.758674 C -1.603112 0.915063 -0.629109 H -0.705675 1.475527 -0.860022 N -2.669945 1.635841 -0.208528 N -3.955142 -0.360140 -0.003808 O -4.833674 1.686912 0.520588 C -0.417085 -1.173475 -1.176228 H 0.421754 -0.481930 -1.288752 N -3.050869 -2.402953 -0.526261 H -3.915122 -2.828044 -0.218776 H -2.266248 -2.997593 -0.751358 C -2.578126 3.089865 -0.025129 H -3.307441 3.593475 -0.662479 H -2.780003 3.343733 1.017341 H -1.572637 3.413388 -0.292678 O -0.630148 -1.910668 -2.352671 H 0.230953 -2.169936 -2.717630 O -0.028392 -2.219370 -0.215392 O -0.125117 -1.727849 1.156841 H 2.631873 -2.628819 2.307189 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_347.log 40 Optimized geometry from 1m5fC_1m5hpmC_347.log C 4.531081 0.757256 0.744913 C 2.975042 -0.988583 0.756748 C 2.313583 -0.476101 -0.414660 C 2.831311 0.670734 -0.944838 H 2.426334 1.125020 -1.840483 N 3.901933 1.294791 -0.393537 N 4.037518 -0.378718 1.293611 O 5.527963 1.354300 1.212220 N 2.563145 -2.133272 1.337686 H 3.017316 -2.432512 2.190341 H 1.664888 -2.536023 1.112330 C 4.461696 2.513835 -0.991532 H 5.490966 2.332145 -1.307496 H 3.856545 2.790702 -1.854546 H 4.449601 3.323708 -0.259797 C 1.176109 -1.221420 -1.075347 H 1.454950 -2.255485 -1.302073 O 0.723644 -0.668212 -2.283071 C -3.686532 1.654132 1.026098 C -2.777486 -0.501345 1.121627 C -2.537434 -0.515614 -0.297631 C -2.866450 0.624052 -0.974266 H -2.695582 0.720137 -2.040963 N -3.422611 1.694932 -0.356080 N -3.343901 0.546891 1.728255 O -4.220587 2.652600 1.560802 C -1.982857 -1.678724 -1.071601 H -1.685244 -1.364614 -2.072757 N -2.451141 -1.557247 1.894744 H -1.847099 -2.283532 1.532791 H -2.550786 -1.467768 2.897298 C -3.768956 2.912628 -1.101294 H -3.492745 2.773472 -2.145865 H -4.841975 3.100441 -1.028587 H -3.228209 3.766564 -0.689003 O -2.853463 -2.769799 -1.235169 H -3.301487 -2.975991 -0.398552 O -0.822551 -2.281837 -0.410969 O 0.140081 -1.235448 -0.080191 H 0.312574 0.194168 -2.103685 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_99.log 40 Optimized geometry from 1m5fC_1m5hpmC_99.log C -4.359206 1.034331 -0.737180 C -2.867576 -0.664827 -1.335891 C -2.337289 -0.735345 -0.001931 C -2.855599 0.145160 0.904669 H -2.515083 0.173368 1.931585 N -3.832702 1.021552 0.568971 N -3.848272 0.185280 -1.661000 O -5.281912 1.840068 -0.997130 N -2.413609 -1.482228 -2.307971 H -2.756216 -1.345370 -3.249622 H -1.554889 -2.001088 -2.193306 C -4.389783 1.955671 1.556164 H -4.276043 2.980552 1.198493 H -5.450355 1.746469 1.710361 H -3.850946 1.834039 2.495030 C -1.265119 -1.717620 0.382539 H -1.481535 -2.734222 0.036991 O -1.059727 -1.707975 1.773475 C 3.542064 2.039411 -0.043848 C 1.998987 0.664148 1.058931 C 2.488366 -0.505471 0.383432 C 3.483082 -0.303986 -0.531926 H 3.903946 -1.122560 -1.102905 N 4.005095 0.923813 -0.767700 N 2.536989 1.872743 0.847123 O 4.080187 3.150935 -0.256880 C 1.969792 -1.890856 0.648276 H 1.554006 -1.980982 1.655193 N 1.000864 0.593570 1.966756 H 0.645446 1.471295 2.323794 H 0.360747 -0.194120 1.980551 C 5.081437 1.122949 -1.748089 H 4.764621 1.845519 -2.502229 H 5.976256 1.498047 -1.247555 H 5.302346 0.168925 -2.225736 O 2.974419 -2.842558 0.433859 H 2.689196 -3.686330 0.818213 O 0.922367 -2.289510 -0.305227 O -0.099954 -1.246429 -0.323171 H -0.668012 -2.554275 2.037611 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_284.log 40 Optimized geometry from 1m5fC_1m5hpmC_284.log C 5.010997 -0.088725 0.350399 C 2.931241 0.999261 0.398828 C 2.393588 0.118287 -0.608876 C 3.247807 -0.844048 -1.078334 H 2.939144 -1.548061 -1.843358 N 4.516410 -0.974364 -0.626488 N 4.194684 0.877885 0.828771 O 6.191964 -0.232504 0.740379 N 2.218190 2.012378 0.929574 H 2.643059 2.528587 1.688972 H 1.210549 2.052652 0.847190 C 5.409582 -2.023498 -1.136268 H 5.703554 -2.687416 -0.320871 H 4.882298 -2.594080 -1.900165 H 6.303510 -1.571273 -1.569233 C 1.012142 0.164191 -1.214686 H 0.996667 -0.447762 -2.124595 O 0.540552 1.468910 -1.521920 C -4.882615 -0.924832 -0.172718 C -2.874539 -1.147473 1.006132 C -2.451698 0.177583 0.640490 C -3.313312 0.887409 -0.143218 H -3.094729 1.899153 -0.460130 N -4.498327 0.370824 -0.558551 N -4.047474 -1.652601 0.607859 O -5.987884 -1.362426 -0.570264 C -1.172413 0.791806 1.159590 H -1.171794 0.831180 2.255485 N -2.104402 -1.923437 1.796746 H -2.392820 -2.879486 1.957857 H -1.132367 -1.688780 1.945963 C -5.417836 1.154490 -1.393551 H -5.574099 0.651216 -2.349890 H -6.378243 1.262469 -0.885866 H -4.982274 2.138493 -1.564852 O -0.947144 2.100367 0.708145 H -0.712560 2.061760 -0.244036 O -0.024099 -0.051995 0.927603 O -0.002534 -0.503774 -0.468386 H 1.282032 2.081233 -1.649036 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_325.log 40 Optimized geometry from 1m5fC_1m5hpmC_325.log C -3.889482 -1.302801 0.239756 C -2.153017 -0.317137 1.457952 C -2.236762 0.896112 0.693140 C -3.174592 0.920479 -0.299009 H -3.307137 1.783709 -0.937826 N -3.994429 -0.132997 -0.534778 N -2.965169 -1.356250 1.228839 O -4.656993 -2.258035 -0.020497 N -1.252066 -0.453984 2.452988 H -1.167796 -1.355852 2.903223 H -0.489242 0.197609 2.566333 C -5.007768 -0.084470 -1.596271 H -4.824639 -0.881481 -2.319339 H -6.002641 -0.213239 -1.165293 H -4.945167 0.882539 -2.093803 C -1.298803 2.048371 0.921773 H -1.158295 2.256303 1.991175 O -1.759990 3.185011 0.242057 C 4.535775 -0.741261 0.218354 C 2.384816 -1.574083 -0.174028 C 1.889176 -0.270091 -0.518542 C 2.795563 0.750176 -0.482765 H 2.516035 1.768017 -0.724046 N 4.090071 0.546432 -0.132590 N 3.658611 -1.772837 0.185164 O 5.736248 -0.887679 0.546786 C 0.459890 -0.039417 -0.936486 H -0.239287 -0.606226 -0.319555 N 1.579156 -2.654329 -0.184490 H 1.979504 -3.560070 0.020174 H 0.638018 -2.624197 -0.547826 C 5.050500 1.656753 -0.093526 H 5.887781 1.446840 -0.761645 H 4.544030 2.566101 -0.414888 H 5.428481 1.786754 0.922680 O 0.203134 -0.399494 -2.271044 H 0.953567 -0.121639 -2.821986 O 0.095415 1.359684 -0.861596 O 0.064245 1.731280 0.552213 H -1.214667 3.940667 0.511240 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_111.log 40 Optimized geometry from 1m5fC_1m5hpmC_111.log C -3.394541 1.877341 -0.196625 C -3.206590 -0.343157 -0.907634 C -2.582069 -0.737575 0.324010 C -2.365430 0.255736 1.234438 H -1.872953 0.063687 2.179361 N -2.756086 1.534514 1.008689 N -3.607016 0.914546 -1.126438 O -3.741434 3.069222 -0.368205 N -3.438321 -1.238883 -1.891237 H -3.778128 -0.892298 -2.778923 H -2.983198 -2.140341 -1.893316 C -2.487900 2.596185 1.986873 H -1.845007 3.357288 1.540065 H -3.425442 3.059082 2.300375 H -1.989389 2.156537 2.850057 C -2.100443 -2.145601 0.571929 H -2.805352 -2.884655 0.166762 O -1.837227 -2.415647 1.935697 C 4.519165 0.600810 0.275215 C 3.075315 -1.231517 0.099285 C 2.043936 -0.426255 -0.500482 C 2.341164 0.893597 -0.683666 H 1.646558 1.581030 -1.149521 N 3.536520 1.417051 -0.314955 N 4.254550 -0.714755 0.462810 O 5.608024 1.124241 0.605456 C 0.735469 -1.018114 -0.976637 H 0.900389 -1.854366 -1.664079 N 2.898066 -2.554849 0.287118 H 1.976708 -2.965318 0.233530 H 3.618378 -3.071683 0.774010 C 3.842090 2.837498 -0.532045 H 4.007325 3.334888 0.425830 H 4.740754 2.932096 -1.144085 H 2.999610 3.301318 -1.044188 O -0.101787 -0.121705 -1.655667 H -0.391157 0.575246 -1.043388 O 0.136670 -1.520778 0.225084 O -0.922506 -2.468270 -0.159232 H -2.667994 -2.346092 2.432566 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_33.log 40 Optimized geometry from 1m5fC_1m5hpmC_33.log C -2.060310 1.839497 0.445673 C 0.204147 1.989457 1.013698 C 0.613493 1.689603 -0.328139 C -0.388380 1.382435 -1.206654 H -0.179706 1.093390 -2.229296 N -1.693743 1.435567 -0.851996 N -1.086189 2.093590 1.351970 O -3.278901 1.939814 0.714650 N 1.113065 2.213042 1.992259 H 2.046143 1.836426 1.894829 H 0.757737 2.297031 2.936212 C -2.756212 1.054959 -1.792345 H -3.352252 0.249161 -1.361801 H -3.401701 1.912212 -1.994289 H -2.295016 0.714392 -2.718559 C 2.047989 1.699808 -0.782247 H 2.665149 2.351059 -0.154983 O 2.117546 2.068561 -2.131875 C -1.701671 -2.090645 -0.441536 C 0.570483 -1.986939 -0.992307 C 0.932476 -1.576412 0.337566 C -0.107215 -1.405170 1.207809 H 0.041485 -1.080224 2.230880 N -1.391704 -1.650481 0.857732 N -0.696856 -2.247854 -1.335231 O -2.899732 -2.324541 -0.719216 C 2.367152 -1.372931 0.773255 H 3.038949 -2.005895 0.187868 N 1.504755 -2.172792 -1.952680 H 1.171976 -2.360087 -2.889803 H 2.407856 -1.727833 -1.875127 C -2.494230 -1.430884 1.802821 H -3.190284 -0.696507 1.395018 H -3.022901 -2.370147 1.977519 H -2.081011 -1.061958 2.740742 O 2.635821 -1.665327 2.117725 H 2.138155 -1.066245 2.698854 O 2.823475 0.006944 0.639595 O 2.676520 0.377558 -0.763333 H 3.045952 2.236989 -2.358388 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_157.log 40 Optimized geometry from 1m5fC_1m5hpmC_157.log C -1.968454 1.702545 0.675368 C 0.276784 1.647385 1.336480 C 0.731864 1.677994 -0.024825 C -0.243122 1.663834 -0.983392 H -0.003747 1.653578 -2.039449 N -1.559844 1.676444 -0.670541 N -1.024663 1.691113 1.647099 O -3.195175 1.737619 0.923282 N 1.144758 1.610861 2.374133 H 0.751124 1.484112 3.297633 H 2.087572 1.275225 2.234163 C -2.590068 1.625138 -1.715390 H -3.240782 0.766392 -1.545363 H -3.185315 2.540658 -1.696187 H -2.098529 1.524996 -2.682602 C 2.182520 1.710613 -0.422649 H 2.809291 2.156475 0.355730 O 2.329968 2.380264 -1.643786 C -1.866724 -1.771258 -0.688819 C 0.383952 -1.671678 -1.324444 C 0.828100 -1.638419 0.043669 C -0.160262 -1.656657 0.987322 H 0.047033 -1.634545 2.050263 N -1.472603 -1.722828 0.659741 N -0.911837 -1.754163 -1.649302 O -3.089510 -1.836852 -0.948866 C 2.288569 -1.633431 0.440131 H 2.891007 -2.171212 -0.296746 N 1.263083 -1.667508 -2.352471 H 0.877683 -1.587215 -3.284729 H 2.194375 -1.300462 -2.216969 C -2.514681 -1.719656 1.694061 H -3.081116 -2.652431 1.653298 H -2.036073 -1.621519 2.667800 H -3.190535 -0.878807 1.532247 O 2.570495 -2.223921 1.679955 H 2.151287 -1.713112 2.392531 O 2.848591 -0.294086 0.588017 O 2.734256 0.381369 -0.698076 H 3.274593 2.546841 -1.791511 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_141.log 40 Optimized geometry from 1m5fC_1m5hpmC_141.log C -5.377280 0.323349 -0.467550 C -3.860086 -1.374962 0.080680 C -2.787031 -0.429845 0.260154 C -3.094598 0.878243 0.008667 H -2.353101 1.663413 0.074084 N -4.344108 1.268790 -0.349246 N -5.094595 -0.983738 -0.257658 O -6.524290 0.726085 -0.771441 N -3.654385 -2.700809 0.209898 H -2.804048 -3.043270 0.636806 H -4.451225 -3.319933 0.144023 C -4.650673 2.679907 -0.619943 H -5.399931 3.041623 0.087061 H -3.736820 3.263358 -0.513431 H -5.037002 2.787374 -1.635180 C -1.372478 -0.867362 0.594921 H -0.874165 -1.297556 -0.278586 O -1.308215 -1.866270 1.590865 C 5.364025 -0.559922 -0.483024 C 3.066814 -0.904288 -0.753670 C 2.751965 0.370191 -0.163789 C 3.817083 1.116132 0.256369 H 3.698175 2.096579 0.700496 N 5.093717 0.681872 0.122056 N 4.328183 -1.325417 -0.900862 O 6.559274 -0.910102 -0.610353 C 1.331025 0.871924 -0.041334 H 0.771972 0.735990 -0.972843 N 2.094602 -1.717249 -1.210289 H 2.350948 -2.630894 -1.559868 H 1.123721 -1.549583 -0.995155 C 6.228194 1.492218 0.583622 H 6.817065 0.924753 1.306322 H 6.863475 1.760633 -0.262963 H 5.844799 2.396062 1.055713 O 1.204742 2.231485 0.286380 H 1.534352 2.377896 1.188868 O 0.753175 0.036329 0.976763 O -0.685663 0.310061 1.006149 H -1.806056 -1.564806 2.369843 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_335.log 40 Optimized geometry from 1m5fC_1m5hpmC_335.log C 3.811111 -1.517192 0.459846 C 2.681550 0.281483 1.444714 C 2.264267 0.781889 0.161630 C 2.690343 0.079228 -0.929620 H 2.428831 0.381551 -1.938123 N 3.454256 -1.033893 -0.814505 N 3.421964 -0.827873 1.559310 O 4.489406 -2.567606 0.527139 N 2.328115 0.910220 2.580785 H 1.907883 1.828824 2.543514 H 2.698610 0.573501 3.459266 C 3.922782 -1.766574 -1.997842 H 3.540546 -2.788918 -1.976461 H 3.561170 -1.258244 -2.890984 H 5.014204 -1.792982 -2.007510 C 1.340851 1.955903 -0.032076 H 1.295520 2.247217 -1.084836 O 1.655067 3.075923 0.779560 C -3.553425 -1.820565 0.340486 C -1.776595 -0.752798 -0.754956 C -2.388856 0.542035 -0.588340 C -3.611287 0.550541 0.023196 H -4.160010 1.472972 0.180250 N -4.207623 -0.581275 0.471404 N -2.356834 -1.867589 -0.288488 O -4.111114 -2.839882 0.810058 C -1.790714 1.870048 -0.995403 H -2.584599 2.625970 -1.063907 N -0.612305 -0.905381 -1.409820 H -0.080900 -0.095861 -1.694508 H -0.162424 -1.810628 -1.403842 C -5.522702 -0.547234 1.125290 H -6.224535 -1.180315 0.579157 H -5.438659 -0.911156 2.151229 H -5.884878 0.480387 1.129936 O -1.040139 1.819446 -2.198338 H -1.600753 1.454389 -2.902098 O -0.956537 2.455003 -0.003121 O 0.065980 1.473089 0.383692 H 2.271735 3.645456 0.294643 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_243.log 40 Optimized geometry from 1m5fC_1m5hpmC_243.log C 5.406847 -0.605235 -0.094718 C 3.118884 -1.067021 -0.274775 C 2.780692 0.333093 -0.263841 C 3.833858 1.200720 -0.184021 H 3.695887 2.274604 -0.199476 N 5.116615 0.772378 -0.101084 N 4.386260 -1.489048 -0.192348 O 6.603684 -0.961062 -0.003059 N 2.174373 -2.019160 -0.401117 H 2.457838 -2.988583 -0.353414 H 1.191906 -1.812670 -0.314105 C 6.236212 1.722018 -0.039936 H 5.839915 2.735961 -0.082966 H 6.792837 1.583804 0.888807 H 6.906183 1.554455 -0.885426 C 1.357230 0.834382 -0.388422 H 0.838484 0.371859 -1.234051 O 1.225760 2.219054 -0.568828 C -5.470954 0.072256 -0.440082 C -3.655921 -1.385503 -0.224219 C -2.794008 -0.326436 0.226328 C -3.364902 0.907181 0.351125 H -2.807728 1.772751 0.685715 N -4.670472 1.121246 0.045538 N -4.934944 -1.168252 -0.546745 O -6.659046 0.322448 -0.748395 C -1.335775 -0.595847 0.491125 H -0.868272 -1.042237 -0.394690 N -3.182581 -2.641862 -0.369247 H -2.316890 -2.915687 0.074984 H -3.837153 -3.375455 -0.607214 C -5.272250 2.453862 0.182926 H -5.603857 2.815598 -0.792520 H -6.129519 2.405211 0.856820 H -4.526618 3.135152 0.591685 O -1.213777 -1.473904 1.591861 H -0.322015 -1.857932 1.578212 O -0.703763 0.657967 0.746706 O 0.734705 0.407466 0.839268 H 1.524267 2.679467 0.233302 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_320.log 40 Optimized geometry from 1m5fC_1m5hpmC_320.log C -4.723725 1.180205 0.352889 C -2.877907 0.787774 -1.029784 C -2.576669 -0.451318 -0.361872 C -3.411248 -0.802397 0.660398 H -3.290181 -1.728569 1.208474 N -4.454295 -0.020848 1.035045 N -3.913725 1.552711 -0.667667 O -5.706598 1.864809 0.718233 N -2.137366 1.206979 -2.076196 H -1.231425 0.797769 -2.256544 H -2.331440 2.119385 -2.467079 C -5.355471 -0.424184 2.123573 H -5.369320 0.345306 2.897390 H -6.367242 -0.559731 1.735990 H -4.996904 -1.361531 2.547402 C -1.466160 -1.369225 -0.821062 H -1.590842 -1.656801 -1.869885 O -1.354976 -2.567351 -0.100336 C 4.324329 1.482269 0.839355 C 3.687648 -0.765254 0.923463 C 2.679473 -0.571075 -0.081455 C 2.569668 0.689308 -0.591191 H 1.839372 0.938307 -1.350181 N 3.362447 1.704217 -0.161545 N 4.460728 0.236512 1.356348 O 5.028673 2.448704 1.214008 C 1.774619 -1.692951 -0.518432 H 1.245064 -2.138173 0.330996 N 3.870690 -1.977550 1.487582 H 3.473001 -2.807664 1.070989 H 4.638629 -2.097962 2.134549 C 3.234249 3.055179 -0.722794 H 4.174537 3.355008 -1.189821 H 2.441174 3.045943 -1.470002 H 2.986199 3.764662 0.068925 O 2.532234 -2.654106 -1.210050 H 2.019962 -3.478549 -1.252912 O 0.778209 -1.245086 -1.466190 O -0.275052 -0.571866 -0.707595 H -1.132678 -2.362358 0.823642 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_51.log 40 Optimized geometry from 1m5fC_1m5hpmC_51.log C -1.432199 -2.513206 0.119244 C 0.874371 -2.293130 0.445518 C 0.995084 -1.400954 -0.677495 C -0.157159 -1.124282 -1.356067 H -0.166057 -0.453800 -2.208428 N -1.346307 -1.672871 -1.006780 N -0.302566 -2.820020 0.802967 O -2.556388 -2.961162 0.440775 N 1.950173 -2.622574 1.184542 H 1.845903 -3.292607 1.934326 H 2.880523 -2.360303 0.889795 C -2.585469 -1.332219 -1.719196 H -3.281883 -0.844060 -1.036036 H -2.343814 -0.660015 -2.541764 H -3.048013 -2.239618 -2.112219 C 2.275819 -0.738604 -1.103684 H 2.118961 -0.183168 -2.031902 O 3.366602 -1.638460 -1.220814 C -2.264548 1.169934 0.793052 C -0.038418 0.995192 1.486938 C 0.409005 1.879587 0.449204 C -0.547284 2.309077 -0.428830 H -0.304983 2.951907 -1.266418 N -1.850786 1.969875 -0.290328 N -1.331738 0.703128 1.656514 O -3.484845 0.919588 0.915104 C 1.836681 2.330564 0.308465 H 2.376078 2.268097 1.258490 N 0.834271 0.449565 2.369492 H 1.799332 0.336023 2.088431 H 0.468789 -0.291159 2.954994 C -2.861997 2.403867 -1.263233 H -3.357280 1.532910 -1.694659 H -3.607630 3.030310 -0.769287 H -2.369161 2.972953 -2.050943 O 1.883630 3.624625 -0.225095 H 2.785315 3.968220 -0.123558 O 2.597191 1.544554 -0.667466 O 2.750600 0.205259 -0.115875 H 3.054956 -2.455597 -1.642194 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_294.log 40 Optimized geometry from 1m5fC_1m5hpmC_294.log C -3.731808 -1.775672 0.093663 C -2.411994 -0.185473 1.191518 C -2.531054 0.744978 0.104102 C -3.237490 0.306474 -0.981659 H -3.361987 0.909690 -1.874038 N -3.827449 -0.911375 -1.014061 N -3.014562 -1.379573 1.171950 O -4.305189 -2.886805 0.033104 N -1.695460 0.113940 2.301947 H -1.572193 -0.625304 2.982430 H -0.980758 0.832538 2.281564 C -4.572543 -1.366263 -2.195855 H -5.604525 -1.590606 -1.920246 H -4.556190 -0.574144 -2.943723 H -4.106639 -2.265825 -2.602677 C -1.913129 2.120900 0.131408 H -1.626350 2.403858 1.144168 O -2.726903 3.167154 -0.325683 C 4.401573 -1.376896 -0.164515 C 2.222187 -0.874196 0.530824 C 2.346328 0.491811 0.092204 C 3.534405 0.831146 -0.491739 H 3.718944 1.833246 -0.862555 N 4.547561 -0.057254 -0.633198 N 3.227776 -1.748933 0.399648 O 5.367692 -2.163002 -0.294500 C 1.287329 1.547618 0.246184 H 1.621501 2.493976 -0.186827 N 1.087991 -1.331115 1.088230 H 0.271762 -0.748472 1.194777 H 1.031966 -2.299798 1.371151 C 5.819917 0.327109 -1.256824 H 6.633584 0.219415 -0.536650 H 6.016965 -0.314032 -2.117853 H 5.752023 1.364998 -1.580968 O 0.947868 1.723714 1.607115 H 0.620371 2.627954 1.730565 O 0.154530 1.087136 -0.514108 O -0.736210 2.221195 -0.736923 H -3.036092 2.988327 -1.228638 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_317.log 40 Optimized geometry from 1m5fC_1m5hpmC_317.log C 4.243368 1.531410 0.834093 C 3.658257 -0.728549 0.955123 C 2.656022 -0.577682 -0.064244 C 2.522055 0.671224 -0.598361 H 1.795152 0.889602 -1.369948 N 3.285075 1.712428 -0.179049 N 4.402624 0.299457 1.376414 O 4.923323 2.520250 1.194446 N 3.868854 -1.925026 1.540720 H 3.482773 -2.772384 1.149099 H 4.624436 -2.011693 2.207273 C 3.134887 3.048614 -0.769311 H 2.873918 3.769771 0.007458 H 4.070975 3.354521 -1.240959 H 2.343365 3.011175 -1.517219 C 1.792545 -1.735967 -0.500000 H 1.273004 -2.197190 0.344452 O 2.519280 -2.756271 -1.138111 C -4.684518 1.184479 0.337565 C -2.837801 0.767322 -1.037245 C -2.552315 -0.472368 -0.363632 C -3.392830 -0.809319 0.658475 H -3.282496 -1.733950 1.211309 N -4.428346 -0.015065 1.027121 N -3.867690 1.543636 -0.682608 O -5.661864 1.880560 0.696224 C -1.452978 -1.407789 -0.815456 H -1.584616 -1.707074 -1.860148 N -2.087701 1.176148 -2.081325 H -1.181997 0.760964 -2.249992 H -2.269578 2.091094 -2.472349 C -5.334691 -0.403075 2.116952 H -5.341876 0.371121 2.886155 H -6.347284 -0.531304 1.729004 H -4.985665 -1.341384 2.546713 O -1.352014 -2.597495 -0.079862 H -1.121406 -2.383411 0.840001 O -0.253917 -0.621224 -0.715661 O 0.793429 -1.321429 -1.459636 H 3.183687 -2.355834 -1.722715 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_184.log 40 Optimized geometry from 1m5fC_1m5hpmC_184.log C -0.999202 -2.611074 0.131480 C 1.250587 -2.066701 0.474475 C 1.268690 -1.211126 -0.682849 C 0.101837 -1.122697 -1.386555 H 0.017193 -0.497481 -2.268671 N -1.011002 -1.803878 -1.021642 N 0.150430 -2.734701 0.839325 O -2.053340 -3.208430 0.447777 N 2.349456 -2.221237 1.237337 H 2.324993 -2.886707 1.998173 H 3.242847 -1.863761 0.928286 C -2.263121 -1.686393 -1.780999 H -3.062023 -1.341215 -1.124334 H -2.116030 -0.971910 -2.590201 H -2.538654 -2.658200 -2.196443 C 2.450265 -0.387890 -1.116027 H 2.242744 0.092736 -2.076097 O 3.667158 -1.114526 -1.157160 C -2.473186 0.747800 0.755246 C -0.267969 0.945800 1.514117 C 0.067156 1.860190 0.460387 C -0.924183 2.124264 -0.443704 H -0.762995 2.781767 -1.289553 N -2.162676 1.588789 -0.331462 N -1.502983 0.452020 1.652427 O -3.639650 0.304285 0.850172 C 1.410286 2.522822 0.321276 H 1.982976 2.494721 1.252079 N 0.642248 0.577389 2.448441 H 0.377208 -0.192956 3.049544 H 1.627532 0.634724 2.228570 C -3.217724 1.891615 -1.307163 H -3.601701 0.965755 -1.737209 H -4.034259 2.424263 -0.814731 H -2.794981 2.514489 -2.094762 O 1.243072 3.836868 -0.138150 H 2.092390 4.301302 -0.063188 O 2.248618 1.910746 -0.711155 O 2.761334 0.661167 -0.168512 H 3.506296 -1.966745 -1.594318 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_345.log 40 Optimized geometry from 1m5fC_1m5hpmC_345.log C -3.805889 1.044650 -0.772247 C -2.853753 -1.077691 -0.517077 C -2.204574 -0.701227 0.702825 C -2.395359 0.592575 1.106913 H -1.925925 0.980435 2.002394 N -3.173491 1.456751 0.415170 N -3.627962 -0.229369 -1.199569 O -4.513115 1.871856 -1.390471 N -2.663528 -2.302967 -1.076283 H -2.295147 -3.065985 -0.525354 H -3.275553 -2.560171 -1.840734 C -3.350323 2.847192 0.854360 H -2.962558 3.526217 0.092232 H -4.410700 3.052159 1.012146 H -2.806385 2.991901 1.787253 C -1.283234 -1.595880 1.490237 H -1.435842 -2.657586 1.282441 O -1.435531 -1.312631 2.856448 C 4.029980 1.394372 0.110205 C 1.770464 0.949755 -0.334882 C 2.053568 -0.430041 -0.642324 C 3.363458 -0.807166 -0.550968 H 3.673572 -1.825125 -0.760079 N 4.344836 0.055797 -0.191958 N 2.744131 1.802782 0.018951 O 4.962113 2.159866 0.452111 C 1.036629 -1.489431 -0.982999 H 1.510036 -2.306553 -1.543194 N 0.523343 1.443899 -0.393847 H -0.245605 0.856943 -0.685758 H 0.361608 2.413051 -0.158342 C 5.742484 -0.380716 -0.078107 H 6.370867 0.194343 -0.760832 H 6.095055 -0.229079 0.943959 H 5.801355 -1.439090 -0.330925 O -0.027321 -0.926241 -1.706857 H -0.705689 -1.612322 -1.845494 O 0.576253 -2.231389 0.161529 O 0.125203 -1.316180 1.208184 H -0.901910 -1.948003 3.359852 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_342.log 40 Optimized geometry from 1m5fC_1m5hpmC_342.log C 3.763421 1.757973 0.044746 C 3.612363 -0.576329 -0.009509 C 2.214900 -0.530187 -0.344819 C 1.669242 0.714396 -0.481212 H 0.627676 0.864450 -0.728137 N 2.403951 1.841258 -0.301788 N 4.334612 0.535522 0.171788 O 4.399649 2.822724 0.223799 N 4.239555 -1.756818 0.169800 H 5.236732 -1.750793 0.338277 H 3.811506 -2.616496 -0.145673 C 1.779886 3.167264 -0.397638 H 0.722487 3.038513 -0.625632 H 1.888195 3.695038 0.551961 H 2.257413 3.750522 -1.187284 C 1.401161 -1.801623 -0.447287 H 1.391980 -2.345257 0.500016 O 1.914826 -2.712690 -1.398610 C -3.601144 1.589493 -0.017097 C -1.790124 0.441705 0.932491 C -2.316412 -0.831862 0.513801 C -3.512765 -0.797852 -0.146984 H -3.989369 -1.706049 -0.500352 N -4.164325 0.360398 -0.408527 N -2.425377 1.588167 0.653134 O -4.218022 2.642852 -0.299947 C -1.631406 -2.172030 0.657566 H -2.376065 -2.978380 0.629774 N -0.655420 0.540831 1.651888 H -0.247685 1.459326 1.768966 H -0.061803 -0.269908 1.763122 C -5.435380 0.373320 -1.145537 H -6.213224 0.842132 -0.540248 H -5.318213 0.935534 -2.074082 H -5.717480 -0.653975 -1.373366 O -0.809731 -2.286296 1.806650 H -1.361426 -2.173637 2.597538 O -0.829204 -2.515241 -0.470773 O 0.070569 -1.404305 -0.767067 H 2.071147 -2.238479 -2.232477 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_316.log 40 Optimized geometry from 1m5fC_1m5hpmC_316.log C 3.973909 -1.103164 0.347850 C 1.907673 -1.394266 -0.713003 C 1.706590 0.024766 -0.818829 C 2.709478 0.814462 -0.331673 H 2.649760 1.895090 -0.366356 N 3.822610 0.292331 0.237082 N 3.002837 -1.910293 -0.140083 O 5.010521 -1.546585 0.893940 N 1.009035 -2.270253 -1.200716 H 1.158816 -3.258891 -1.052676 H 0.136294 -1.979230 -1.613717 C 4.885901 1.158055 0.763387 H 5.040828 0.952569 1.824142 H 5.817323 0.974241 0.224011 H 4.585998 2.197352 0.632694 C 0.468246 0.628124 -1.425487 H -0.415886 0.008407 -1.267686 O 0.546542 0.852620 -2.809710 C -3.454270 -1.570266 0.322100 C -1.529400 -0.534826 1.155286 C -1.983623 0.767141 0.739252 C -3.209583 0.807312 0.139158 H -3.662081 1.737052 -0.182316 N -3.943677 -0.313431 -0.074456 N -2.251866 -1.639226 0.943484 O -4.150668 -2.584174 0.086304 C -1.193589 2.021304 1.040082 H -1.020440 2.114248 2.118935 N -0.356300 -0.686183 1.813089 H 0.350011 0.035314 1.747213 H -0.014404 -1.631851 1.930363 C -5.271066 -0.245075 -0.699936 H -5.281655 -0.831353 -1.620749 H -6.021714 -0.643626 -0.014559 H -5.498198 0.796112 -0.926268 O -1.808084 3.211304 0.626562 H -1.889665 3.209024 -0.342034 O 0.167848 1.940688 0.567617 O 0.183887 1.958779 -0.893282 H 1.424555 1.212462 -3.020368 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_213.log 40 Optimized geometry from 1m5fC_1m5hpmC_213.log C -2.737386 -2.038038 0.296823 C -1.586586 -0.348574 1.434896 C -2.188029 0.682121 0.631644 C -3.018652 0.247512 -0.363887 H -3.509695 0.927308 -1.050341 N -3.300430 -1.064453 -0.551561 N -1.903137 -1.639458 1.284334 O -3.030745 -3.239676 0.100541 N -0.696033 -0.055174 2.409412 H -0.223436 -0.834662 2.849431 H -0.194298 0.820885 2.387131 C -4.175877 -1.507791 -1.644487 H -4.515563 -0.632018 -2.196285 H -3.624794 -2.172012 -2.313094 H -5.035613 -2.043333 -1.237546 C -1.952530 2.158063 0.877452 H -1.624956 2.329776 1.905183 O -3.066758 2.988885 0.693830 C 3.721198 -1.390423 0.103220 C 1.562298 -1.001214 -0.716270 C 1.761165 0.420851 -0.697914 C 2.986509 0.857344 -0.272704 H 3.229657 1.912193 -0.228206 N 3.959973 -0.001488 0.110034 N 2.520609 -1.848255 -0.324302 O 4.635108 -2.152126 0.491624 C 0.698522 1.420802 -1.048851 H -0.180862 0.978568 -1.521859 N 0.417957 -1.549831 -1.176521 H -0.410286 -0.986525 -1.298214 H 0.268345 -2.537639 -1.015192 C 5.274151 0.480911 0.554543 H 6.056583 0.053639 -0.075192 H 5.293064 1.567273 0.476130 H 5.447884 0.184643 1.590826 O 1.234741 2.430640 -1.873911 H 0.504336 2.988026 -2.185805 O 0.280867 1.961485 0.219585 O -0.947227 2.727158 -0.013330 H -3.389532 2.934161 -0.220245 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_311.log 40 Optimized geometry from 1m5fC_1m5hpmC_311.log C -0.266501 2.435898 0.710436 C 0.966620 0.639394 1.559517 C 1.942080 0.737359 0.507585 C 1.686341 1.676420 -0.452135 H 2.323410 1.805856 -1.319850 N 0.622082 2.510629 -0.380798 N -0.056268 1.495031 1.660428 O -1.219733 3.244637 0.756243 N 1.060511 -0.305167 2.524468 H 1.590416 -1.148156 2.354131 H 0.257237 -0.409170 3.131503 C 0.312670 3.446411 -1.469966 H -0.652041 3.187565 -1.912035 H 0.266492 4.466032 -1.083775 H 1.094545 3.376201 -2.225836 C 3.147222 -0.171659 0.417309 H 3.398698 -0.586697 1.395583 O 4.324252 0.413002 -0.063441 C -3.153678 -0.678599 0.282572 C -1.279275 -2.080273 0.380558 C -0.624232 -1.357506 -0.676825 C -1.297142 -0.276380 -1.171782 H -0.870950 0.352442 -1.945948 N -2.530893 0.069347 -0.731615 N -2.496720 -1.737971 0.816265 O -4.295680 -0.331120 0.661522 C 0.731839 -1.673661 -1.259808 H 1.088452 -0.823509 -1.840179 N -0.701098 -3.150445 0.966024 H -1.159904 -3.563651 1.767272 H 0.281174 -3.348500 0.833205 C -3.229969 1.243527 -1.269655 H -3.448917 1.945765 -0.464163 H -2.587430 1.721903 -2.007684 H -4.164682 0.932704 -1.740997 O 0.765159 -2.777116 -2.139519 H 0.353477 -3.550114 -1.721385 O 1.641906 -1.876759 -0.160964 O 2.928796 -1.294669 -0.505019 H 4.173291 0.801961 -0.940669 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_329.log 40 Optimized geometry from 1m5fC_1m5hpmC_329.log C -3.587980 1.596803 0.000432 C -1.781555 0.429347 0.934541 C -2.313547 -0.836615 0.499494 C -3.510869 -0.789127 -0.158773 H -3.992257 -1.690791 -0.522162 N -4.158019 0.375080 -0.403898 N -2.411651 1.582006 0.669503 O -4.199836 2.656331 -0.269829 N -0.647108 0.514984 1.655820 H -0.236128 1.430304 1.785289 H -0.058269 -0.299860 1.761469 C -5.431825 0.402624 -1.135561 H -5.316220 0.976044 -2.057377 H -5.719000 -0.620648 -1.374830 H -6.205144 0.866989 -0.521057 C -1.634973 -2.181169 0.628986 H -2.382067 -2.984415 0.585544 O -0.822447 -2.314289 1.782837 C 3.757583 1.768774 0.039747 C 3.610826 -0.565946 -0.009222 C 2.217152 -0.523324 -0.358643 C 1.669126 0.719639 -0.497429 H 0.628401 0.867339 -0.749577 N 2.399656 1.848425 -0.312397 N 4.329861 0.547602 0.173763 O 4.391471 2.835063 0.218557 C 1.398618 -1.788138 -0.448170 H 1.366985 -2.307441 0.514483 N 4.236854 -1.745126 0.187352 H 3.819691 -2.601292 -0.151753 H 5.234358 -1.734220 0.354305 C 1.772265 3.172729 -0.409877 H 2.246211 3.755480 -1.202085 H 0.714502 3.040860 -0.634403 H 1.881994 3.702643 0.538336 O 1.953387 -2.637867 -1.433976 H 1.625345 -3.538203 -1.280799 O 0.069423 -1.396147 -0.789105 O -0.825152 -2.512322 -0.498479 H -1.379255 -2.203317 2.570434 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_264.log 40 Optimized geometry from 1m5fC_1m5hpmC_264.log C -4.106547 1.046912 -0.582533 C -2.993316 -1.011988 -0.570723 C -2.299719 -0.686841 0.643165 C -2.528845 0.561461 1.151991 H -2.030076 0.910287 2.048029 N -3.392031 1.427054 0.569557 N -3.870471 -0.169816 -1.129408 O -4.928534 1.858699 -1.065909 N -2.818571 -2.204415 -1.184689 H -1.986777 -2.748722 -1.004310 H -3.246068 -2.321585 -2.094179 C -3.630700 2.762712 1.132854 H -2.964400 2.909036 1.982302 H -3.429661 3.522799 0.376120 H -4.668780 2.849351 1.460405 C -1.316910 -1.607210 1.312355 H -1.505222 -2.659197 1.077141 O -1.315134 -1.381715 2.694577 C 4.535933 0.729309 0.240148 C 3.163883 -1.115538 -0.196472 C 2.096180 -0.276800 -0.674588 C 2.340404 1.065848 -0.660064 H 1.614883 1.784863 -1.018731 N 3.513157 1.580827 -0.209420 N 4.325075 -0.609174 0.234256 O 5.609502 1.241239 0.635665 C 0.816727 -0.837540 -1.260154 H 1.021424 -1.410520 -2.172278 N 3.040126 -2.458788 -0.194484 H 3.775339 -3.005759 0.233689 H 2.127397 -2.880701 -0.302008 C 3.754993 3.030105 -0.207123 H 2.858267 3.534601 -0.565614 H 3.983790 3.366529 0.805747 H 4.595622 3.269532 -0.861527 O -0.122350 0.142498 -1.610100 H -0.371602 0.647738 -0.818258 O 0.243609 -1.862238 -0.430006 O 0.067648 -1.325229 0.921063 H -0.785559 -2.076672 3.117346 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_303.log 40 Optimized geometry from 1m5fC_1m5hpmC_303.log C -4.087307 1.021636 -0.624133 C -3.051028 -1.072552 -0.466757 C -2.308886 -0.673843 0.694591 C -2.493374 0.613888 1.114284 H -1.957395 1.015131 1.965827 N -3.350195 1.457971 0.493057 N -3.911363 -0.243815 -1.071989 O -4.878398 1.827710 -1.165958 N -2.942559 -2.314414 -0.989365 H -3.410042 -2.494365 -1.868067 H -2.161124 -2.908734 -0.754834 C -3.544584 2.835786 0.962636 H -4.584549 2.982822 1.260966 H -2.888994 3.012088 1.814704 H -3.301064 3.535989 0.161492 C -1.308703 -1.551210 1.394702 H -1.486467 -2.615353 1.211730 O -1.292698 -1.265490 2.766349 C 4.575584 0.627527 0.190228 C 3.137001 -1.145750 -0.321788 C 2.077850 -0.247401 -0.694415 C 2.354807 1.084735 -0.588308 H 1.627661 1.841544 -0.850127 N 3.560998 1.535726 -0.158273 N 4.328394 -0.701194 0.094817 O 5.675584 1.082333 0.583247 C 0.758244 -0.739667 -1.232750 H 0.895987 -1.320021 -2.156692 N 2.974927 -2.483224 -0.408525 H 2.046460 -2.874234 -0.493850 H 3.708030 -3.076711 -0.043453 C 3.839021 2.973819 -0.048539 H 4.681142 3.240496 -0.690063 H 2.952891 3.525989 -0.360093 H 4.083352 3.226627 0.985061 O -0.102784 0.344966 -1.434563 H -0.875379 0.034276 -1.930729 O 0.172939 -1.760733 -0.402948 O 0.063723 -1.267521 0.971109 H -0.750611 -1.934818 3.213673 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_46.log 40 Optimized geometry from 1m5fC_1m5hpmC_46.log C -2.590596 0.235804 0.873569 C -0.407268 0.816402 1.478655 C -0.327616 1.809295 0.445370 C -1.416705 1.908728 -0.375367 H -1.444313 2.612045 -1.199353 N -2.525466 1.153570 -0.193154 N -1.515750 0.099548 1.686032 O -3.645325 -0.419514 1.030934 N 0.632383 0.598196 2.320996 H 0.562509 -0.223930 2.907740 H 1.567502 0.814792 2.000247 C -3.684085 1.268916 -1.087069 H -3.908952 0.297556 -1.529473 H -4.554028 1.613724 -0.523909 H -3.450051 1.983344 -1.875699 C 0.866265 2.712506 0.243772 H 1.427067 2.847376 1.175024 O 0.529520 3.960946 -0.322312 C -0.522586 -2.689889 -0.047917 C 1.607684 -1.857975 0.457595 C 1.573615 -0.954034 -0.664383 C 0.440698 -0.986794 -1.427239 H 0.314879 -0.336832 -2.285484 N -0.586367 -1.830168 -1.160392 N 0.593424 -2.691342 0.719339 O -1.501173 -3.436339 0.183945 C 2.641345 0.045199 -1.000583 H 2.504072 0.433639 -2.013104 N 2.662859 -1.897272 1.291448 H 2.667025 -2.572703 2.043256 H 3.505121 -1.379830 1.082463 C -1.800815 -1.838187 -1.986245 H -2.676956 -1.702170 -1.352179 H -1.739648 -1.024827 -2.708869 H -1.888417 -2.791553 -2.512575 O 3.912673 -0.518408 -0.820709 H 4.578219 0.104095 -1.155629 O 2.619694 1.212311 -0.108325 O 1.790750 2.218998 -0.754849 H -0.220340 4.333765 0.167233 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_307.log 40 Optimized geometry from 1m5fC_1m5hpmC_307.log C -5.185745 0.486874 -0.469188 C -3.737940 -1.333806 -0.739775 C -2.697099 -0.685056 0.016504 C -2.975786 0.579342 0.455182 H -2.246183 1.173362 0.990310 N -4.178301 1.168149 0.235427 N -4.924601 -0.751729 -0.950813 O -6.291000 1.054875 -0.628952 N -3.541175 -2.542976 -1.301336 H -4.320527 -2.989402 -1.766400 H -2.743996 -3.104855 -1.033942 C -4.458943 2.524656 0.725074 H -4.708861 3.178394 -0.112748 H -5.298368 2.502793 1.422839 H -3.573057 2.903853 1.233252 C -1.329219 -1.309807 0.207869 H -0.730033 -1.255479 -0.705381 O -1.370665 -2.678715 0.547812 C 5.310175 0.223248 -0.637496 C 3.320834 1.453322 -0.610057 C 2.636889 0.428377 0.130540 C 3.378178 -0.665653 0.472763 H 2.962376 -1.492031 1.034194 N 4.682562 -0.785230 0.115846 N 4.601253 1.328252 -0.973062 O 6.508809 0.065976 -0.965172 C 1.176839 0.572857 0.472161 H 0.572278 0.740133 -0.428578 N 2.674296 2.574886 -0.992289 H 3.210735 3.311352 -1.431620 H 1.794770 2.828385 -0.564035 C 5.465514 -1.972202 0.486881 H 6.331115 -1.674777 1.081821 H 4.834143 -2.641258 1.070966 H 5.811289 -2.485486 -0.412543 O 1.011324 1.657877 1.362233 H 0.071712 1.902685 1.369200 O 0.752096 -0.657881 1.067996 O -0.688505 -0.548863 1.234159 H -1.964282 -2.796192 1.308888 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_219.log 40 Optimized geometry from 1m5fC_1m5hpmC_219.log C -2.948207 -2.032962 0.245206 C -1.834947 -0.348141 1.431258 C -2.346368 0.672870 0.559578 C -3.144549 0.244888 -0.465341 H -3.567436 0.937546 -1.182726 N -3.455019 -1.060801 -0.639762 N -2.162330 -1.636698 1.273159 O -3.249103 -3.232172 0.045492 N -1.028037 -0.057069 2.474589 H -0.552139 0.831340 2.532372 H -0.610536 -0.833302 2.971445 C -4.307779 -1.499183 -1.752442 H -4.619324 -0.622109 -2.318651 H -3.751812 -2.177756 -2.402279 H -5.186227 -2.017330 -1.363392 C -2.022976 2.137429 0.694159 H -1.708445 2.398827 1.709139 O -3.116914 2.912032 0.286624 C 3.648803 -1.619715 -0.014691 C 1.578298 -0.747273 -0.657377 C 2.057871 0.605482 -0.554664 C 3.364736 0.755810 -0.189896 H 3.834790 1.727999 -0.104410 N 4.160864 -0.311175 0.070125 N 2.358036 -1.798509 -0.386361 O 4.410444 -2.575800 0.256474 C 1.156361 1.778134 -0.862431 H 0.608041 1.627936 -1.797600 N 0.321562 -1.000987 -1.077851 H -0.373848 -0.268731 -1.081575 H -0.023205 -1.950039 -1.014091 C 5.571651 -0.136164 0.438722 H 6.208612 -0.648326 -0.285002 H 5.802944 0.928462 0.441561 H 5.750855 -0.554259 1.431222 O 1.802689 3.019117 -0.998427 H 2.182802 3.276990 -0.142594 O 0.227638 1.786399 0.223727 O -0.954366 2.552834 -0.210407 H -2.961078 3.833093 0.548945 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_297.log 40 Optimized geometry from 1m5fC_1m5hpmC_297.log C 5.340733 -0.098325 -0.575143 C 3.562286 1.417356 -0.701068 C 2.711889 0.565759 0.087849 C 3.265073 -0.608485 0.512793 H 2.711968 -1.329711 1.100053 N 4.545294 -0.946921 0.213215 N 4.817245 1.073471 -1.009500 O 6.510852 -0.455456 -0.846174 N 3.104587 2.585980 -1.196335 H 2.267046 3.002836 -0.812856 H 3.762999 3.190673 -1.669593 C 5.121843 -2.214706 0.680925 H 5.393635 -2.838148 -0.173339 H 6.013834 -2.017784 1.278396 H 4.380208 -2.730566 1.289838 C 1.270383 0.931036 0.346516 H 0.695622 0.954934 -0.587220 O 1.210712 2.193809 0.977065 C -5.340729 0.098340 -0.575144 C -3.562293 -1.417354 -0.701070 C -2.711891 -0.565765 0.087850 C -3.265068 0.608482 0.512796 H -2.711958 1.329703 1.100058 N -4.545286 0.946927 0.213218 N -4.817249 -1.073459 -1.009504 O -6.510846 0.455478 -0.846175 C -1.270386 -0.931049 0.346514 H -0.695626 -0.954943 -0.587223 N -3.104603 -2.585981 -1.196338 H -3.763015 -3.190666 -1.669604 H -2.267061 -3.002842 -0.812864 C -5.121830 2.214712 0.680936 H -5.393627 2.838157 -0.173324 H -6.013816 2.017789 1.278413 H -4.380189 2.730569 1.289845 O -1.210719 -2.193826 0.977055 H -0.308359 -2.538774 0.883570 O -0.721418 0.088454 1.185144 O 0.721419 -0.088474 1.185140 H 0.308350 2.538754 0.883584 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_319.log 40 Optimized geometry from 1m5fC_1m5hpmC_319.log C -5.331775 0.107710 -0.580870 C -3.559505 -1.416017 -0.698483 C -2.703470 -0.561329 0.082079 C -3.251023 0.620064 0.496345 H -2.693296 1.344880 1.074473 N -4.531257 0.959931 0.198712 N -4.813730 -1.069269 -1.007263 O -6.501412 0.466813 -0.851320 N -3.109793 -2.591558 -1.183585 H -2.265163 -3.004808 -0.811815 H -3.770080 -3.195175 -1.655425 C -5.102490 2.233022 0.658712 H -5.372262 2.852544 -0.199037 H -5.994993 2.043138 1.257675 H -4.358513 2.749595 1.264132 C -1.261218 -0.939968 0.345755 H -0.683197 -0.971983 -0.583221 O -1.117405 -2.222527 0.918153 C 5.331783 -0.107679 -0.580865 C 3.559491 1.416020 -0.698483 C 2.703462 0.561315 0.082067 C 3.251029 -0.620074 0.496327 H 2.693311 -1.344901 1.074451 N 4.531267 -0.959924 0.198693 N 4.813724 1.069296 -1.007253 O 6.501432 -0.466758 -0.851296 C 1.261209 0.939942 0.345753 H 0.683184 0.971963 -0.583220 N 3.109762 2.591559 -1.183586 H 2.265161 3.004816 -0.811757 H 3.770076 3.195214 -1.655341 C 5.102516 -2.233011 0.658683 H 5.372321 -2.852512 -0.199072 H 5.995000 -2.043121 1.257671 H 4.358534 -2.749613 1.264073 O 1.117388 2.222492 0.918169 H 1.717730 2.295737 1.678959 O 0.722969 -0.073053 1.195414 O -0.722963 0.073009 1.195426 H -1.717746 -2.295777 1.678943 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_314.log 40 Optimized geometry from 1m5fC_1m5hpmC_314.log C 4.400354 0.628963 -0.216860 C 2.807493 -0.575126 -1.436018 C 1.953601 -0.712439 -0.285732 C 2.394061 -0.120707 0.863878 H 1.829917 -0.158330 1.786235 N 3.574275 0.549445 0.917293 N 3.981186 0.062837 -1.374406 O 5.497424 1.226388 -0.116193 N 2.465365 -1.122094 -2.622005 H 3.048550 -0.917295 -3.422987 H 1.507127 -1.395819 -2.793217 C 4.023426 1.197229 2.156552 H 3.252539 1.074631 2.916681 H 4.953866 0.739805 2.499321 H 4.193262 2.260256 1.976174 C 0.654425 -1.485530 -0.378761 H 0.829878 -2.535896 -0.633275 O -0.195021 -0.998259 -1.393977 C -3.087721 1.787532 -0.944394 C -3.175546 -0.534662 -0.673830 C -2.566921 -0.457172 0.624163 C -2.230681 0.792525 1.058124 H -1.747736 0.951637 2.014088 N -2.478840 1.901245 0.318594 N -3.431458 0.558779 -1.400776 O -3.295628 2.834453 -1.600653 C -2.210560 -1.682004 1.428217 H -2.971113 -2.468384 1.328338 N -3.546287 -1.720474 -1.203555 H -3.858707 -1.729903 -2.165791 H -3.192415 -2.588745 -0.828721 C -2.115886 3.238680 0.804970 H -3.007859 3.865594 0.862450 H -1.672110 3.142492 1.795374 H -1.397874 3.700656 0.124627 O -1.966699 -1.405498 2.794196 H -2.767999 -1.019603 3.182692 O -1.059774 -2.360077 0.926658 O 0.057520 -1.415599 0.911942 H -0.327858 -0.044270 -1.265638 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_17.log 40 Optimized geometry from 1m5fC_1m5hpmC_17.log C -2.079782 1.558362 0.641572 C -0.086077 0.803547 1.607772 C 0.709237 1.584501 0.703723 C 0.018952 2.285223 -0.248435 H 0.530805 2.874404 -0.999938 N -1.331321 2.290529 -0.301064 N -1.422473 0.843679 1.585458 O -3.328113 1.602244 0.570871 N 0.480838 0.011174 2.550407 H -0.137454 -0.643599 3.013830 H 1.433803 -0.302455 2.423938 C -2.050095 2.996011 -1.369359 H -2.653685 2.287060 -1.938797 H -2.705401 3.755857 -0.938964 H -1.322693 3.469375 -2.028151 C 2.218529 1.625199 0.710354 H 2.629659 1.315426 1.676223 O 2.744397 2.876826 0.322334 C -1.958710 -1.684099 -0.646528 C -0.010071 -0.786615 -1.581797 C 0.826088 -1.538284 -0.691174 C 0.177333 -2.306753 0.236880 H 0.719709 -2.885825 0.973770 N -1.171205 -2.397287 0.278471 N -1.342209 -0.901822 -1.564077 O -3.202779 -1.803435 -0.584074 C 2.329835 -1.496825 -0.710564 H 2.722600 -1.193212 -1.685330 N 0.513307 0.052893 -2.510049 H -0.142508 0.680537 -2.959812 H 1.441392 0.427437 -2.364067 C -1.851141 -3.184753 1.315416 H -2.475992 -2.530456 1.926659 H -2.480277 -3.945967 0.850530 H -1.099615 -3.663384 1.942690 O 2.838229 -2.740497 -0.312781 H 3.796162 -2.744396 -0.469387 O 2.887403 -0.566801 0.276119 O 2.807312 0.767711 -0.301560 H 2.218758 3.583580 0.728352 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_37.log 40 Optimized geometry from 1m5fC_1m5hpmC_37.log C 1.850924 2.105317 -0.299937 C -0.445198 2.198750 -0.744669 C -0.772105 1.602140 0.521391 C 0.293009 1.221188 1.288902 H 0.170219 0.724397 2.244249 N 1.573685 1.450668 0.914143 N 0.818950 2.452884 -1.103954 O 3.045813 2.339347 -0.590963 N -1.406353 2.570178 -1.620673 H -2.329936 2.165972 -1.564603 H -1.103375 2.884637 -2.533509 C 2.703337 0.997349 1.737613 H 3.350664 0.348646 1.147065 H 3.277968 1.858552 2.085098 H 2.314109 0.446174 2.592713 C -2.193954 1.412670 1.002508 H -2.860961 2.141411 0.535571 O -2.382825 1.550639 2.384330 C 1.850926 -2.105319 0.299935 C -0.445197 -2.198748 0.744670 C -0.772105 -1.602139 -0.521392 C 0.293009 -1.221185 -1.288901 H 0.170222 -0.724387 -2.244245 N 1.573686 -1.450670 -0.914146 N 0.818952 -2.452886 1.103952 O 3.045815 -2.339348 0.590959 C -2.193956 -1.412672 -1.002506 H -2.860964 -2.141407 -0.535563 N -1.406345 -2.570162 1.620682 H -2.329944 -2.166000 1.564596 H -1.103372 -2.884658 2.533506 C 2.703336 -0.997346 -1.737615 H 3.350655 -0.348631 -1.147069 H 3.277979 -1.858544 -2.085090 H 2.314107 -0.446182 -2.592721 O -2.382836 -1.550647 -2.384326 H -1.842042 -0.903491 -2.865403 O -2.725073 -0.082322 -0.724681 O -2.725075 0.082325 0.724678 H -1.842057 0.903451 2.865396 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_301.log 40 Optimized geometry from 1m5fC_1m5hpmC_301.log C -4.216786 0.863722 -0.659899 C -2.951276 -1.095980 -0.472113 C -2.275383 -0.614383 0.703059 C -2.612192 0.648218 1.105977 H -2.164937 1.124088 1.970519 N -3.540832 1.390729 0.456221 N -3.893298 -0.377568 -1.092143 O -5.087651 1.569523 -1.217639 N -2.695685 -2.323496 -0.981702 H -1.804554 -2.764094 -0.799744 H -3.129907 -2.543250 -1.869247 C -3.880380 2.748768 0.901416 H -3.285542 2.988197 1.782347 H -3.660948 3.463016 0.105488 H -4.941987 2.803194 1.148929 C -1.253940 -1.436343 1.458228 H -1.460278 -2.505229 1.363474 O -1.177270 -1.174901 2.832142 C 4.602154 0.666562 0.186769 C 3.172469 -1.132519 -0.256251 C 2.112270 -0.255330 -0.678731 C 2.390232 1.079743 -0.639579 H 1.671841 1.825178 -0.956111 N 3.589115 1.554174 -0.213729 N 4.359231 -0.666048 0.149286 O 5.697206 1.141982 0.568742 C 0.796673 -0.773646 -1.218958 H 0.951922 -1.368133 -2.126917 N 3.014330 -2.472204 -0.284048 H 2.089273 -2.871187 -0.369453 H 3.747774 -3.049082 0.105991 C 3.865610 2.996490 -0.178940 H 2.975354 3.531049 -0.508962 H 4.119376 3.301577 0.838023 H 4.700736 3.232218 -0.841554 O -0.118900 0.232524 -1.555001 H -0.341922 0.744807 -0.760007 O 0.216923 -1.763856 -0.351091 O 0.112981 -1.202385 0.996293 H -0.939228 -0.246367 2.986586 charge=0 mult=1 mol=1m5fC_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_292.log 40 Optimized geometry from 1m5fC_1m5hpmC_292.log C -4.113593 1.033595 -0.594274 C -2.988826 -1.018833 -0.571769 C -2.291854 -0.681150 0.637493 C -2.529649 0.568286 1.139679 H -2.031662 0.921838 2.034667 N -3.398732 1.425357 0.554179 N -3.873561 -0.186154 -1.132926 O -4.940672 1.838009 -1.081112 N -2.808555 -2.214189 -1.177329 H -1.975335 -2.754886 -0.993035 H -3.242687 -2.344497 -2.081879 C -3.644803 2.762611 1.110280 H -2.979222 2.916939 1.958889 H -3.447588 3.519806 0.349641 H -4.683353 2.845506 1.437317 C -1.299005 -1.591788 1.318763 H -1.494962 -2.646202 1.093705 O -1.210603 -1.382680 2.710848 C 4.546473 0.719580 0.235359 C 3.166232 -1.121377 -0.191924 C 2.099911 -0.279633 -0.667920 C 2.348447 1.062345 -0.656325 H 1.624491 1.783458 -1.013930 N 3.524156 1.574007 -0.210438 N 4.331088 -0.618190 0.232532 O 5.623532 1.228639 0.624627 C 0.817086 -0.836492 -1.248234 H 1.016605 -1.421059 -2.154005 N 3.037206 -2.464096 -0.185635 H 2.122965 -2.883786 -0.288206 H 3.771611 -3.012662 0.241905 C 3.770344 3.022557 -0.210393 H 2.873164 3.529456 -0.564349 H 4.005578 3.358817 0.801043 H 4.608179 3.259069 -0.869415 O -0.117066 0.144239 -1.605974 H -0.362433 0.659907 -0.819659 O 0.237592 -1.852925 -0.408782 O 0.071916 -1.309063 0.935252 H -2.088731 -1.516807 3.101348 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_25.log 39 Optimized geometry from 1m5fC_1m5hpmC_25.log C 0.481896 2.407583 0.384543 C -1.638575 1.420588 0.555939 C -1.523994 0.830818 -0.752712 C -0.359659 1.083961 -1.421263 H -0.172601 0.672528 -2.407202 N 0.626992 1.851335 -0.900033 N -0.665088 2.189032 1.065914 O 1.418765 3.104765 0.840071 N -2.729081 1.238426 1.319554 H -2.768356 1.666619 2.233914 H -3.511282 0.699115 0.977087 C 1.881148 2.080208 -1.629154 H 1.994255 3.143526 -1.851929 H 2.726272 1.751686 -1.023599 H 1.852624 1.512127 -2.558200 C -2.522857 -0.079177 -1.420437 H -2.401469 -0.032573 -2.510320 O -3.833837 0.273470 -1.041508 C 2.660979 -0.634392 0.528431 C 0.623300 -1.095691 1.575110 C 0.173795 -1.902913 0.474200 C 1.026291 -1.983393 -0.589807 H 0.775996 -2.553101 -1.477649 N 2.235741 -1.366259 -0.594239 N 1.831010 -0.522553 1.594011 O 3.799792 -0.111714 0.503143 C -1.140007 -2.621360 0.466118 H -1.141908 -3.426637 -0.274717 H -1.372084 -3.057110 1.443897 N -0.153312 -0.932507 2.670430 H 0.142747 -0.242198 3.348415 H -1.147436 -1.103618 2.610247 C 3.134712 -1.458920 -1.751179 H 3.391428 -0.458488 -2.102040 H 4.049659 -1.985949 -1.471660 H 2.626071 -2.005058 -2.545190 O -2.282043 -1.766725 0.228221 O -2.276937 -1.474705 -1.210744 H -4.455830 -0.267780 -1.552707 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_112.log 39 Optimized geometry from 1m5fC_1m5hpmC_112.log C 0.660888 2.239910 -0.729430 C -0.329520 0.340990 -1.665497 C -1.518264 0.506964 -0.878129 C -1.514102 1.549502 0.004103 H -2.350761 1.741489 0.663012 N -0.465145 2.402678 0.098480 N 0.684687 1.208329 -1.607747 O 1.598960 3.063374 -0.629775 N -0.200351 -0.693586 -2.530961 H -0.780774 -1.513929 -2.421654 H 0.724347 -0.853821 -2.911848 C -0.444074 3.473071 1.102451 H 0.397754 3.324802 1.782161 H -0.338234 4.442305 0.611186 H -1.376890 3.446607 1.664853 C -2.690185 -0.425885 -1.007953 H -2.846507 -0.716663 -2.055724 O -3.841316 0.178797 -0.475533 C 2.611968 -0.385663 0.510264 C 0.624366 -0.439946 1.736014 C 0.178638 -1.633695 1.071648 C 1.011245 -2.122704 0.105789 H 0.755822 -3.005644 -0.469094 N 2.202509 -1.539257 -0.182807 N 1.809849 0.119263 1.479334 O 3.712799 0.131677 0.210764 C -1.111205 -2.318383 1.399284 H -1.151832 -3.314082 0.948420 H -1.248902 -2.426722 2.481423 N -0.141675 0.148191 2.683572 H -1.124700 -0.077771 2.744877 H 0.127288 1.076501 2.985589 C 3.037150 -2.022056 -1.289404 H 3.110504 -1.252937 -2.061693 H 4.038836 -2.256468 -0.924822 H 2.581673 -2.918874 -1.708490 O -2.292225 -1.576490 1.023489 O -2.458905 -1.722627 -0.426109 H -4.602673 -0.384604 -0.684811 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_115.log 39 Optimized geometry from 1m5fC_1m5hpmC_115.log C -1.060401 2.072357 -0.747080 C 0.539342 0.566019 -1.553300 C 1.481304 0.944872 -0.531981 C 1.055338 1.885690 0.360094 H 1.683252 2.216025 1.179876 N -0.171850 2.455888 0.275333 N -0.662908 1.145222 -1.650692 O -2.186187 2.619254 -0.794603 N 0.836381 -0.383626 -2.457595 H 1.719787 -0.871463 -2.436327 H 0.117066 -0.696082 -3.095766 C -0.640848 3.399436 1.296032 H -1.498778 2.978899 1.825181 H 0.169095 3.583535 2.001126 H -0.937105 4.339256 0.826538 C 2.838640 0.333752 -0.362442 H 3.386918 0.831206 0.444379 O 3.541754 0.368283 -1.578334 C -2.482583 -0.901506 0.256789 C -0.670318 -0.640439 1.707601 C 0.072026 -1.688219 1.063726 C -0.525847 -2.254680 -0.026138 H -0.037740 -3.030892 -0.603937 N -1.765354 -1.889660 -0.440046 N -1.907568 -0.306485 1.330608 O -3.633538 -0.605227 -0.140343 C 1.414528 -2.155588 1.535421 H 1.422523 -2.338189 2.616256 H 1.706942 -3.079654 1.027204 N -0.142616 0.032451 2.757437 H -0.623641 0.872783 3.053950 H 0.857006 0.014313 2.905785 C -2.356226 -2.463872 -1.654527 H -3.290811 -2.973631 -1.411354 H -2.561441 -1.672842 -2.378470 H -1.650862 -3.177060 -2.080286 O 2.469299 -1.179843 1.392205 O 2.781681 -1.085669 -0.033213 H 4.461395 0.105947 -1.410360 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_133.log 39 Optimized geometry from 1m5fC_1m5hpmC_133.log C -0.763587 2.463976 0.016677 C 1.400156 1.746983 -0.531702 C 1.472661 0.906720 0.636486 C 0.364547 0.900056 1.435505 H 0.314201 0.287639 2.329219 N -0.728904 1.655899 1.168413 N 0.311979 2.482784 -0.801569 O -1.790513 3.148195 -0.201603 N 2.421421 1.846599 -1.398022 H 2.314313 2.425248 -2.219106 H 3.265098 1.308831 -1.264643 C -1.913724 1.622105 2.035635 H -2.086159 2.610579 2.467178 H -2.789034 1.327259 1.455859 H -1.744882 0.899909 2.833921 C 2.622310 0.007536 1.010422 H 2.577849 -0.242960 2.077485 O 3.844407 0.635306 0.689203 C -2.588880 -1.222676 0.119210 C -0.531873 -2.300335 0.402385 C -0.016435 -1.765762 -0.828402 C -0.853472 -0.920816 -1.502921 H -0.552624 -0.446690 -2.430750 N -2.104685 -0.637193 -1.063673 N -1.776950 -2.046460 0.823825 O -3.761281 -0.961544 0.476303 C 1.336633 -2.093355 -1.390035 H 1.644107 -3.114652 -1.141714 H 1.334717 -1.992519 -2.479501 N 0.215265 -3.125990 1.169850 H 1.220939 -3.122116 1.070997 H -0.153302 -3.378623 2.077554 C -2.971906 0.301119 -1.786869 H -3.253923 1.124480 -1.129761 H -2.423713 0.689600 -2.644304 H -3.872918 -0.213641 -2.127458 O 2.393297 -1.183950 -1.013592 O 2.555683 -1.306009 0.439101 H 4.567123 0.078886 1.019627 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_15.log 39 Optimized geometry from 1m5fC_1m5hpmC_15.log C -2.847830 -0.872211 0.006223 C -1.003819 -2.250260 0.431211 C -0.202906 -1.558204 -0.541544 C -0.819469 -0.550670 -1.224071 H -0.298750 0.029656 -1.977187 N -2.117695 -0.221644 -1.003889 N -2.265443 -1.887379 0.689262 O -4.022970 -0.498869 0.228962 N -0.507190 -3.283408 1.137545 H 0.401903 -3.674970 0.939096 H -1.115788 -3.776695 1.776738 C -2.765886 0.866352 -1.747697 H -3.617404 0.472447 -2.306902 H -3.115741 1.633467 -1.056448 H -2.042848 1.299265 -2.438157 C 1.247426 -1.848513 -0.803836 H 1.685409 -1.076033 -1.440340 O 1.377068 -3.132175 -1.379414 C -0.209110 2.733614 -0.003785 C 1.908116 1.845394 -0.445488 C 1.877880 1.035174 0.740668 C 0.714719 1.075734 1.457079 H 0.568701 0.463824 2.340041 N -0.315822 1.888896 1.115638 N 0.906629 2.671697 -0.771539 O -1.156964 3.513764 -0.253296 C 2.999671 0.137991 1.160464 H 3.977845 0.625785 1.083634 H 2.859825 -0.202669 2.190499 N 2.975781 1.819489 -1.269487 H 2.933328 2.343072 -2.133661 H 3.688602 1.109369 -1.182876 C -1.564691 1.897486 1.888058 H -2.413660 1.751834 1.219836 H -1.530473 1.086661 2.615008 H -1.681167 2.852737 2.405453 O 3.170524 -1.018915 0.302853 O 1.964419 -1.821662 0.452645 H 2.305179 -3.259774 -1.635132 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_27.log 39 Optimized geometry from 1m5fC_1m5hpmC_27.log C -0.891244 2.356027 0.009062 C 1.278223 1.723411 -0.613731 C 1.452906 0.953244 0.592079 C 0.394246 0.947648 1.455251 H 0.425053 0.394163 2.387317 N -0.750935 1.627500 1.203996 N 0.138996 2.384345 -0.866028 O -1.966412 2.967609 -0.191777 N 2.249939 1.828082 -1.534278 H 2.080328 2.370441 -2.369644 H 3.131525 1.352461 -1.410308 C -1.875291 1.608447 2.147701 H -2.047380 2.613770 2.539197 H -2.776790 1.261768 1.641514 H -1.634034 0.933275 2.968103 C 2.667333 0.140631 0.957868 H 2.679423 -0.055531 2.037026 O 3.837276 0.816201 0.552146 C -2.547552 -1.220224 0.117797 C -0.467157 -2.214933 0.514380 C 0.044178 -1.791207 -0.760685 C -0.807060 -1.032919 -1.515659 H -0.511481 -0.640858 -2.482353 N -2.067392 -0.737423 -1.112121 N -1.721162 -1.952292 0.903039 O -3.728221 -0.954256 0.442444 C 1.408410 -2.135445 -1.285846 H 1.742217 -3.121576 -0.946612 H 1.406293 -2.134329 -2.380204 N 0.296026 -2.939164 1.363024 H -0.070918 -3.112689 2.289668 H 1.301237 -2.927424 1.260517 C -2.948654 0.107838 -1.928327 H -3.255175 0.982945 -1.353812 H -2.399977 0.426928 -2.813990 H -3.834730 -0.455754 -2.228408 O 2.441323 -1.169587 -0.994086 O 2.652720 -1.203236 0.457239 H 4.602581 0.326115 0.891518 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_3.log 39 Optimized geometry from 1m5fC_1m5hpmC_3.log C 0.717565 2.229287 -0.736027 C -0.327706 0.350242 -1.649719 C -1.510912 0.551410 -0.858209 C -1.475763 1.607026 0.007043 H -2.303102 1.845501 0.663994 N -0.400048 2.428537 0.094020 N 0.708602 1.191129 -1.606944 O 1.678894 3.026400 -0.646346 N -0.231541 -0.694496 -2.507712 H 0.686313 -0.878005 -2.894607 H -0.821710 -1.504459 -2.374610 C -0.346189 3.505072 1.090293 H -1.274495 3.504365 1.660673 H 0.497592 3.341416 1.763791 H -0.222221 4.468785 0.592338 C -2.711601 -0.354768 -1.007524 H -2.895488 -0.565103 -2.066883 O -3.914031 0.171708 -0.502278 C 2.596732 -0.431037 0.543171 C 0.585431 -0.472150 1.730923 C 0.138054 -1.653721 1.046230 C 0.979891 -2.139265 0.086326 H 0.723087 -3.011581 -0.503729 N 2.181374 -1.566035 -0.177057 N 1.783038 0.073689 1.502659 O 3.712154 0.071362 0.274452 C -1.162206 -2.331998 1.342757 H -1.203418 -3.320264 0.876138 H -1.321206 -2.454114 2.420516 N -0.191862 0.118213 2.667593 H 0.081443 1.041346 2.981573 H -1.177614 -0.099895 2.710949 C 3.025012 -2.042364 -1.280007 H 3.151565 -1.247928 -2.018658 H 4.006252 -2.335011 -0.901476 H 2.542610 -2.901098 -1.746135 O -2.334202 -1.579115 0.958125 O -2.469016 -1.677221 -0.499836 H -3.856778 0.247301 0.463727 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_172.log 39 Optimized geometry from 1m5fC_1m5hpmC_172.log C 3.966806 1.226842 -0.011911 C 1.685214 0.764722 -0.259703 C 1.933035 -0.654816 -0.303982 C 3.237304 -1.047366 -0.206849 H 3.519051 -2.094483 -0.228101 N 4.247515 -0.153006 -0.077974 N 2.682680 1.644797 -0.111098 O 4.924324 2.020969 0.130155 N 0.437716 1.254487 -0.355353 H -0.338845 0.646249 -0.572713 H 0.287062 2.253822 -0.329051 C 5.649022 -0.584831 0.005473 H 5.686161 -1.671624 -0.064591 H 6.219609 -0.144663 -0.814496 H 6.080554 -0.262489 0.955034 C 0.845134 -1.682966 -0.389425 H 1.248820 -2.690613 -0.537878 O -0.053406 -1.353237 -1.424595 C -3.307465 1.492926 -0.595509 C -3.148348 -0.836553 -0.490724 C -2.525376 -0.792894 0.803683 C -2.334513 0.451980 1.330387 H -1.847932 0.595466 2.288699 N -2.737576 1.578903 0.687336 N -3.525304 0.270923 -1.140456 O -3.594826 2.557482 -1.191556 C -2.016599 -2.004838 1.520539 H -1.749572 -1.755947 2.552367 H -2.744137 -2.824434 1.539261 N -3.376249 -2.015003 -1.103256 H -3.788081 -2.020487 -2.026541 H -3.049142 -2.888213 -0.716458 C -2.426212 2.909363 1.224694 H -1.703491 3.412172 0.577294 H -3.334584 3.511491 1.279312 H -2.005307 2.792896 2.222936 O -0.883078 -2.626605 0.871792 O 0.206617 -1.639321 0.901145 H -0.726709 -2.050554 -1.475040 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_162.log 39 Optimized geometry from 1m5fC_1m5hpmC_162.log C 0.495094 2.416264 0.424011 C -1.613261 1.400335 0.564845 C -1.480687 0.829440 -0.750462 C -0.317658 1.113135 -1.409695 H -0.121589 0.723435 -2.402919 N 0.655122 1.885243 -0.869692 N -0.654552 2.174180 1.093570 O 1.421475 3.114167 0.899178 N -2.711471 1.198987 1.312819 H -3.464655 0.618358 0.973088 H -2.752823 1.588214 2.244216 C 1.910758 2.144946 -1.586281 H 2.016598 3.215349 -1.775956 H 2.755310 1.802439 -0.987535 H 1.889526 1.605603 -2.532376 C -2.477990 -0.069739 -1.444417 H -2.325982 -0.012277 -2.530467 O -3.832569 0.214163 -1.119374 C 2.638841 -0.672125 0.509555 C 0.607541 -1.121252 1.573448 C 0.142004 -1.921881 0.474563 C 0.984673 -2.007013 -0.596915 H 0.721571 -2.571124 -1.484549 N 2.198280 -1.398983 -0.610568 N 1.820254 -0.558624 1.583847 O 3.780251 -0.156001 0.474058 C -1.183761 -2.616714 0.468339 H -1.198632 -3.428631 -0.265106 H -1.431686 -3.038582 1.448171 N -0.159574 -0.953314 2.674739 H -1.155451 -1.116084 2.620883 H 0.146503 -0.265661 3.350924 C 3.083126 -1.488803 -1.778349 H 3.337074 -0.486637 -2.127184 H 4.000596 -2.018428 -1.512499 H 2.564220 -2.030116 -2.569073 O -2.307251 -1.741213 0.214807 O -2.277039 -1.454764 -1.226490 H -4.028012 1.131357 -1.371884 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_65.log 39 Optimized geometry from 1m5fC_1m5hpmC_65.log C 3.956742 1.229977 -0.011122 C 1.675185 0.765792 -0.253895 C 1.923967 -0.653582 -0.300035 C 3.228997 -1.044850 -0.206866 H 3.511860 -2.091632 -0.229869 N 4.238617 -0.149556 -0.079965 N 2.672033 1.646775 -0.106982 O 4.913800 2.024791 0.130031 N 0.426678 1.253731 -0.344818 H 0.275438 2.253134 -0.324636 H -0.346556 0.643812 -0.569388 C 5.640806 -0.579834 0.000350 H 5.679183 -1.666444 -0.071724 H 6.209454 -0.137489 -0.819794 H 6.073462 -0.258482 0.949747 C 0.836514 -1.682581 -0.380002 H 1.240625 -2.689722 -0.531716 O -0.069957 -1.353243 -1.408439 C -3.284281 1.494025 -0.605832 C -3.114786 -0.835022 -0.511727 C -2.527571 -0.797470 0.799167 C -2.354398 0.445366 1.337132 H -1.891525 0.585189 2.307651 N -2.745827 1.574229 0.690900 N -3.481649 0.273944 -1.163479 O -3.564856 2.560382 -1.201277 C -2.025066 -2.010437 1.519529 H -1.769134 -1.762156 2.554286 H -2.751411 -2.831374 1.531044 N -3.291030 -2.009409 -1.151927 H -3.773477 -2.016122 -2.040726 H -3.116681 -2.892878 -0.695363 C -2.450074 2.902307 1.243119 H -3.361185 3.501306 1.284908 H -2.047572 2.780555 2.248299 H -1.717028 3.411623 0.612769 O -0.884578 -2.630997 0.881907 O 0.204204 -1.642792 0.914061 H -0.772341 -2.024597 -1.420782 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_44.log 39 Optimized geometry from 1m5fC_1m5hpmC_44.log C -0.991113 2.176157 -0.726169 C 0.481633 0.528086 -1.482901 C 1.473952 0.893038 -0.511287 C 1.124792 1.886661 0.358359 H 1.791242 2.210617 1.149557 N -0.069495 2.521734 0.279153 N -0.669779 1.187179 -1.599764 O -2.077653 2.793012 -0.780732 N 0.708270 -0.491985 -2.354315 H 1.333576 -1.234827 -2.063237 H -0.096846 -0.802063 -2.887347 C -0.467129 3.518568 1.280752 H -0.638463 4.483850 0.799939 H -1.386340 3.197797 1.774328 H 0.330120 3.611877 2.017458 C 2.832858 0.259630 -0.408924 H 3.406491 0.716898 0.400537 O 3.614807 0.359222 -1.573616 C -2.488791 -0.844889 0.296588 C -0.631292 -0.661094 1.702831 C 0.052838 -1.735354 1.036188 C -0.603053 -2.286321 -0.028001 H -0.162717 -3.084229 -0.615101 N -1.838932 -1.874580 -0.406427 N -1.862480 -0.274366 1.355400 O -3.630828 -0.493882 -0.080304 C 1.396627 -2.247761 1.453761 H 1.437449 -2.445930 2.531427 H 1.645377 -3.171820 0.923042 N -0.053206 -0.013973 2.741897 H -0.495193 0.841265 3.055979 H 0.947425 -0.073297 2.872544 C -2.486211 -2.427381 -1.602147 H -3.441971 -2.881386 -1.332961 H -2.662482 -1.633129 -2.330562 H -1.830166 -3.182561 -2.034237 O 2.473724 -1.300130 1.293886 O 2.754470 -1.169424 -0.136953 H 3.075037 0.202445 -2.365529 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_12.log 39 Optimized geometry from 1m5fC_1m5hpmC_12.log C -0.983575 2.181405 -0.707788 C 0.493299 0.539979 -1.474615 C 1.481014 0.896149 -0.493585 C 1.127483 1.882723 0.382425 H 1.789316 2.198090 1.180933 N -0.064934 2.520710 0.302498 N -0.659501 1.199663 -1.587275 O -2.070156 2.798992 -0.760826 N 0.719707 -0.469544 -2.353896 H 1.378654 -1.194501 -2.095991 H -0.080317 -0.781047 -2.892646 C -0.462980 3.514310 1.306981 H -0.630366 4.482021 0.829606 H -1.384181 3.193996 1.797114 H 0.332560 3.602512 2.046222 C 2.837072 0.258245 -0.377435 H 3.378677 0.670495 0.476965 O 3.665332 0.421593 -1.502599 C -2.497138 -0.815436 0.315891 C -0.608691 -0.695962 1.686509 C 0.041901 -1.766032 0.981166 C -0.645592 -2.283201 -0.080063 H -0.231691 -3.076306 -0.692760 N -1.881874 -1.841898 -0.421807 N -1.838773 -0.277894 1.372881 O -3.640026 -0.437158 -0.030477 C 1.379612 -2.317628 1.365561 H 1.423142 -2.563021 2.433635 H 1.608393 -3.222387 0.794353 N 0.002790 -0.085616 2.728923 H -0.414453 0.772487 3.068587 H 1.005068 -0.167955 2.834238 C -2.574133 -2.364850 -1.605688 H -2.758421 -1.556780 -2.316510 H -1.946120 -3.125099 -2.068919 H -3.529595 -2.805465 -1.313915 O 2.473260 -1.384340 1.243784 O 2.750417 -1.182891 -0.179934 H 3.157175 0.347220 -2.325925 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_136.log 39 Optimized geometry from 1m5fC_1m5hpmC_136.log C -3.175745 0.632782 0.041377 C -2.279642 -1.518474 0.250964 C -1.111387 -1.154087 -0.503716 C -1.082479 0.118457 -0.997535 H -0.251061 0.481010 -1.591559 N -2.093890 0.994971 -0.781060 N -3.251229 -0.636523 0.512791 O -4.047182 1.496932 0.290938 N -2.423255 -2.764974 0.739001 H -3.286004 -3.012436 1.204735 H -1.794602 -3.503280 0.454609 C -2.040906 2.365863 -1.304496 H -2.045701 3.079234 -0.479271 H -1.126375 2.482855 -1.883820 H -2.907603 2.550283 -1.942495 C 0.071739 -2.056673 -0.731024 H 0.826477 -1.538240 -1.329319 O -0.259917 -3.310619 -1.321960 C 1.507448 2.422094 -0.124162 C 2.822422 0.507592 -0.452263 C 2.316498 -0.116511 0.740297 C 1.364534 0.591337 1.414501 H 0.886217 0.193184 2.302341 N 0.955548 1.826563 1.026919 N 2.437109 1.731450 -0.832569 O 1.133621 3.568427 -0.462074 C 2.683268 -1.496721 1.190394 H 3.750338 -1.716536 1.078178 H 2.404822 -1.646254 2.237846 N 3.724881 -0.123059 -1.227880 H 3.988728 -1.082867 -1.061683 H 4.036864 0.318807 -2.082099 C -0.129682 2.474827 1.782112 H -0.375014 3.421499 1.309765 H -1.009582 1.826670 1.785322 H 0.196328 2.654568 2.809310 O 2.068895 -2.540894 0.389477 O 0.626109 -2.361353 0.542484 H -0.586587 -3.150347 -2.221881 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_34.log 39 Optimized geometry from 1m5fC_1m5hpmC_34.log C 2.973571 -0.364652 0.346794 C 1.066494 -1.079574 1.496352 C 0.418942 -1.477910 0.277551 C 1.134017 -1.300516 -0.870335 H 0.729306 -1.551974 -1.841597 N 2.389002 -0.784176 -0.859948 N 2.290075 -0.538146 1.503868 O 4.115395 0.151077 0.309058 N 0.441107 -1.211101 2.683841 H 0.949091 -0.980436 3.527256 H -0.395763 -1.769613 2.773101 C 3.127594 -0.569759 -2.108945 H 3.408717 0.480765 -2.196960 H 4.031632 -1.182805 -2.119486 H 2.487000 -0.848161 -2.945366 C -1.001803 -1.983125 0.279233 H -1.657417 -1.312675 0.841006 O -1.022295 -3.273669 0.856795 C -0.342457 2.502070 0.686968 C -2.322511 1.293520 0.390842 C -1.917811 0.840985 -0.912514 C -0.695792 1.278256 -1.339540 H -0.287982 0.977331 -2.298041 N 0.074874 2.112918 -0.597943 N -1.551895 2.090789 1.139542 O 0.420957 3.225546 1.367930 C -2.708556 -0.129276 -1.734387 H -3.761474 0.159215 -1.834808 H -2.276789 -0.235170 -2.733605 N -3.514327 0.930056 0.907857 H -3.725513 1.182628 1.864180 H -4.076648 0.210889 0.476773 C 1.406895 2.527024 -1.056292 H 2.162050 2.198740 -0.340642 H 1.596597 2.073791 -2.028507 H 1.449532 3.614627 -1.143283 O -2.825272 -1.441739 -1.123145 O -1.492352 -2.030448 -1.070117 H -1.937151 -3.487920 1.100934 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_113.log 39 Optimized geometry from 1m5fC_1m5hpmC_113.log C 0.613008 2.262422 -0.720901 C -0.313977 0.339978 -1.673378 C -1.506978 0.459217 -0.883545 C -1.537238 1.493657 0.006943 H -2.381929 1.651216 0.665470 N -0.518577 2.382283 0.106856 N 0.670221 1.240925 -1.610190 O 1.524957 3.113752 -0.611135 N -0.153008 -0.683253 -2.546827 H -0.701700 -1.525540 -2.439576 H 0.773692 -0.806741 -2.936661 C -0.532094 3.442713 1.121000 H 0.309874 3.311737 1.804314 H -0.450801 4.419090 0.639442 H -1.466814 3.384128 1.677609 C -2.659875 -0.504547 -1.022334 H -2.786022 -0.800858 -2.073413 O -3.876302 -0.000429 -0.503067 C 2.611989 -0.347340 0.499128 C 0.636891 -0.423596 1.743801 C 0.201123 -1.626129 1.088453 C 1.033897 -2.110946 0.120526 H 0.785693 -3.000498 -0.447379 N 2.215677 -1.514128 -0.179594 N 1.811150 0.151897 1.472208 O 3.701160 0.185538 0.184784 C -1.082447 -2.319346 1.422343 H -1.113011 -3.321317 0.984859 H -1.223921 -2.414691 2.505116 N -0.127265 0.157247 2.697281 H -1.105995 -0.082482 2.772397 H 0.132379 1.089442 2.995155 C 3.050707 -1.994981 -1.286727 H 3.101905 -1.234908 -2.069835 H 4.059723 -2.204046 -0.927190 H 2.609955 -2.906270 -1.690060 O -2.269467 -1.593686 1.031534 O -2.429560 -1.770317 -0.417689 H -4.126743 0.791471 -1.005646 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_158.log 39 Optimized geometry from 1m5fC_1m5hpmC_158.log C -0.788620 2.455637 0.004150 C 1.372393 1.734204 -0.547687 C 1.449449 0.902871 0.626269 C 0.347282 0.907291 1.433829 H 0.303968 0.307118 2.336388 N -0.748354 1.658323 1.163690 N 0.283891 2.468861 -0.818650 O -1.817301 3.136348 -0.215878 N 2.392279 1.827019 -1.416591 H 2.284377 2.399224 -2.242150 H 3.230485 1.279605 -1.286491 C -1.929425 1.631643 2.036339 H -2.806845 1.330956 1.462751 H -1.756541 0.916195 2.839841 H -2.100536 2.623752 2.459999 C 2.612893 0.018711 1.010964 H 2.563718 -0.211148 2.083187 O 3.880826 0.572018 0.680309 C -2.569785 -1.234698 0.120646 C -0.507104 -2.297261 0.421110 C 0.007147 -1.776373 -0.816049 C -0.833645 -0.945232 -1.502905 H -0.534005 -0.481186 -2.436125 N -2.087127 -0.662919 -1.069637 N -1.754472 -2.045059 0.837085 O -3.743770 -0.974655 0.472986 C 1.364473 -2.099524 -1.369268 H 1.682078 -3.114033 -1.106641 H 1.365590 -2.013008 -2.459972 N 0.244058 -3.106638 1.201285 H 1.249423 -3.104105 1.100168 H -0.123659 -3.350124 2.111774 C -2.958949 0.258492 -1.809089 H -3.857310 -0.266431 -2.141026 H -3.245548 1.091879 -1.166695 H -2.412395 0.634336 -2.673256 O 2.411938 -1.174727 -1.003095 O 2.579286 -1.283713 0.451528 H 3.960796 1.443131 1.101303 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_151.log 39 Optimized geometry from 1m5fC_1m5hpmC_151.log C 3.852811 -1.617858 -0.039836 C 1.607498 -0.963344 -0.101479 C 1.961539 0.427941 -0.154119 C 3.297169 0.713065 -0.109131 H 3.665304 1.730328 -0.138558 N 4.234883 -0.262438 -0.047923 N 2.534511 -1.928067 -0.060076 O 4.752666 -2.488465 -0.006907 N 0.318098 -1.352214 -0.120469 H -0.433581 -0.692626 0.021205 H 0.105513 -2.336411 -0.026804 C 5.666938 0.062311 -0.017035 H 6.122328 -0.353263 0.883722 H 6.162681 -0.356845 -0.894889 H 5.779134 1.145975 -0.015744 C 0.935656 1.519337 -0.279876 H 0.133902 1.252918 -0.976096 O 1.544835 2.721607 -0.683071 C -3.592135 -1.253623 -0.801053 C -2.761857 0.931188 -0.765368 C -2.474126 0.858572 0.641985 C -2.788899 -0.321053 1.254967 H -2.611967 -0.474863 2.313824 N -3.350558 -1.356926 0.580703 N -3.290038 -0.095706 -1.440079 O -4.084824 -2.242009 -1.393163 C -1.942759 2.014088 1.438220 H -2.634018 2.866266 1.417315 H -1.781078 1.723825 2.480940 N -2.519548 2.070528 -1.448573 H -1.905634 2.770328 -1.053734 H -2.630513 2.058299 -2.453990 C -3.690200 -2.614054 1.260359 H -3.441194 -2.518562 2.316829 H -4.757803 -2.815637 1.153184 H -3.125531 -3.439982 0.823444 O -0.745437 2.615064 0.910015 O 0.356329 1.648305 1.032944 H 0.842663 3.338575 -0.940085 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_32.log 39 Optimized geometry from 1m5fC_1m5hpmC_32.log C 1.610267 1.817824 0.720426 C -0.512705 1.100134 1.398772 C -1.107025 1.525347 0.157412 C -0.255832 2.070154 -0.759923 H -0.603912 2.402021 -1.731486 N 1.068054 2.230521 -0.511064 N 0.792386 1.266808 1.647627 O 2.835418 1.990382 0.918121 N -1.252088 0.531134 2.365436 H -2.247952 0.405654 2.255392 H -0.797468 0.207064 3.207897 C 1.969228 2.809887 -1.515045 H 2.427031 3.720664 -1.123480 H 2.754549 2.094860 -1.765055 H 1.391248 3.047555 -2.407783 C -2.544301 1.318730 -0.216226 H -2.790067 1.881848 -1.122694 O -3.390620 1.651898 0.852898 C 1.835363 -1.943149 0.573430 C -0.463484 -2.318246 0.355834 C -0.489366 -1.750902 -0.963170 C 0.705930 -1.276765 -1.428114 H 0.788489 -0.813970 -2.405384 N 1.851054 -1.364074 -0.708636 N 0.668751 -2.426092 1.062119 O 2.911372 -1.996545 1.214043 C -1.717855 -1.645318 -1.819742 H -1.464863 -1.781086 -2.875914 H -2.473995 -2.391128 -1.557380 N -1.583820 -2.819315 0.924943 H -2.492987 -2.558286 0.570886 H -1.533147 -3.077321 1.901961 C 3.112193 -0.796977 -1.205371 H 3.466731 -0.029012 -0.517071 H 3.866780 -1.582182 -1.285793 H 2.935688 -0.358384 -2.186936 O -2.328836 -0.339851 -1.836075 O -2.850223 -0.082017 -0.492067 H -4.307843 1.643571 0.534809 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_11.log 39 Optimized geometry from 1m5fC_1m5hpmC_11.log C -1.261612 1.963144 0.783272 C 0.536629 0.752681 1.663680 C 1.377821 1.089535 0.551448 C 0.796438 1.833787 -0.436770 H 1.338238 2.115415 -1.330211 N -0.484634 2.264789 -0.351810 N -0.713205 1.216903 1.771071 O -2.432119 2.403820 0.837549 N 0.989335 -0.012067 2.686361 H 1.780344 -0.624581 2.546248 H 0.299709 -0.332120 3.354135 C -1.112259 3.010591 -1.450223 H -0.381945 3.144125 -2.247729 H -1.971494 2.454313 -1.828764 H -1.447693 3.986487 -1.093818 C 2.793688 0.602989 0.415504 H 3.235841 0.357218 1.387994 O 3.560396 1.579114 -0.248991 C -2.233270 -1.554479 0.336390 C -0.000827 -2.243348 0.237976 C 0.194958 -1.621523 -1.042522 C -0.888586 -0.960722 -1.552489 H -0.841885 -0.444440 -2.504977 N -2.079463 -0.916144 -0.906730 N -1.181322 -2.224491 0.865790 O -3.347466 -1.488364 0.906241 C 1.478475 -1.666398 -1.819417 H 2.031885 -2.596168 -1.653247 H 1.276834 -1.578744 -2.891533 N 1.005386 -2.920324 0.842829 H 0.855762 -3.190591 1.806658 H 1.959891 -2.702542 0.589689 C -3.224303 -0.185468 -1.463885 H -3.519352 0.613879 -0.782555 H -2.933459 0.238371 -2.424393 H -4.063778 -0.869347 -1.604935 O 2.366278 -0.549514 -1.599593 O 2.902869 -0.675564 -0.240879 H 4.485852 1.287401 -0.247548 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_127.log 39 Optimized geometry from 1m5fC_1m5hpmC_127.log C -1.743106 2.389787 -0.261401 C -2.818488 0.404216 -0.878605 C -2.420667 -0.249150 0.336763 C -1.659575 0.491745 1.195857 H -1.284456 0.079595 2.123275 N -1.339787 1.783889 0.942224 N -2.491114 1.677233 -1.136494 O -1.392602 3.573205 -0.478760 N -3.549400 -0.233832 -1.814941 H -3.736989 -1.224266 -1.767989 H -3.751132 0.245424 -2.681944 C -0.482517 2.548214 1.856947 H -0.236247 1.920127 2.712365 H 0.433953 2.846461 1.344908 H -1.008549 3.442316 2.197352 C -2.693786 -1.704493 0.603530 H -3.670213 -2.023994 0.219308 O -2.594933 -1.958906 1.982604 C 3.784856 0.288612 0.092874 C 2.594483 -1.704765 -0.186467 C 1.426853 -1.005310 -0.647351 C 1.518679 0.358183 -0.682365 H 0.691523 0.975504 -1.012504 N 2.653042 1.011603 -0.330413 N 3.716995 -1.063311 0.160515 O 4.818771 0.928706 0.394841 C 0.161512 -1.688267 -1.054308 H -0.517663 -0.975403 -1.524313 H 0.330215 -2.526877 -1.739365 N 2.600293 -3.049326 -0.104694 H 1.756391 -3.588715 -0.232932 H 3.415850 -3.515964 0.268475 C 2.738910 2.475601 -0.399614 H 3.515053 2.767334 -1.110181 H 1.775888 2.866737 -0.726192 H 2.985509 2.879944 0.583616 O -0.439980 -2.195674 0.167368 O -1.816765 -2.572541 -0.148622 H -2.868193 -2.876564 2.138140 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_141.log 39 Optimized geometry from 1m5fC_1m5hpmC_141.log C 3.763934 -1.596455 -0.055652 C 1.544062 -0.865838 -0.145578 C 1.941577 0.517090 -0.184650 C 3.286707 0.751569 -0.151161 H 3.698407 1.751834 -0.198322 N 4.191229 -0.255797 -0.083372 N 2.436153 -1.861996 -0.091555 O 4.632620 -2.496736 0.003538 N 0.243565 -1.207503 -0.191521 H -0.480407 -0.512339 -0.093226 H -0.020261 -2.180822 -0.115351 C 5.633071 0.021854 -0.047197 H 6.066811 -0.389142 0.866456 H 6.122914 -0.432875 -0.910451 H 5.781985 1.100786 -0.067510 C 0.941744 1.647557 -0.316178 H 0.199205 1.441347 -1.093609 O 1.504592 2.892736 -0.652276 C -3.483000 -1.376335 -0.739310 C -2.932769 0.896104 -0.713460 C -2.513184 0.836129 0.661781 C -2.628059 -0.382936 1.267643 H -2.330336 -0.534762 2.299227 N -3.119733 -1.469134 0.617167 N -3.398354 -0.175954 -1.364143 O -3.875351 -2.412756 -1.322935 C -1.996991 2.022904 1.417651 H -2.714501 2.853066 1.410815 H -1.783015 1.758588 2.457915 N -2.883785 2.060576 -1.390611 H -2.364859 2.846476 -1.025466 H -3.103851 2.055856 -2.377906 C -3.152251 -2.787475 1.263355 H -2.896386 -2.665863 2.315395 H -4.151616 -3.216801 1.177718 H -2.432829 -3.455350 0.783350 O -0.839778 2.642880 0.824360 O 0.285654 1.701926 0.954989 H 2.034274 3.219244 0.094344 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_143.log 39 Optimized geometry from 1m5fC_1m5hpmC_143.log C -2.996962 1.730752 0.156870 C -2.882742 -0.594386 -0.090631 C -1.554826 -0.516165 -0.636635 C -1.024532 0.735569 -0.766320 H -0.031365 0.894905 -1.169298 N -1.706781 1.845297 -0.395127 N -3.554617 0.501503 0.282054 O -3.589014 2.778017 0.504408 N -3.492581 -1.782699 0.080242 H -3.094773 -2.624503 -0.313515 H -4.456146 -1.795596 0.386329 C -1.114983 3.182643 -0.527585 H -0.121075 3.084546 -0.962778 H -1.741292 3.804319 -1.170240 H -1.034746 3.649635 0.455918 C -0.701939 -1.702558 -0.971367 H 0.238543 -1.388202 -1.430573 O -1.396548 -2.599375 -1.813067 C 2.534839 1.626191 0.214041 C 1.444421 -0.031497 1.453823 C 2.086010 -1.086547 0.716855 C 2.926823 -0.683493 -0.283511 H 3.447033 -1.401289 -0.908495 N 3.160149 0.624849 -0.553141 N 1.705546 1.259763 1.218980 O 2.773558 2.825156 -0.062050 C 1.842019 -2.549480 0.951908 H 2.725659 -3.141814 0.695247 H 1.576784 -2.762839 1.991871 N 0.575055 -0.300699 2.453874 H 0.053546 0.479907 2.831957 H 0.126284 -1.204659 2.494062 C 4.043789 1.031883 -1.652980 H 4.877408 1.619495 -1.263682 H 4.423076 0.137187 -2.145340 H 3.484951 1.635838 -2.370583 O 0.831531 -3.121303 0.082671 O -0.383828 -2.330931 0.285177 H -0.778385 -3.293009 -2.092971 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_39.log 39 Optimized geometry from 1m5fC_1m5hpmC_39.log C 3.067292 -0.226941 0.317011 C 1.233301 -1.146573 1.438135 C 0.565716 -1.454888 0.203382 C 1.233912 -1.125055 -0.939770 H 0.808587 -1.290306 -1.920542 N 2.468937 -0.562339 -0.910199 N 2.427484 -0.544865 1.468714 O 4.182362 0.344154 0.299536 N 0.651017 -1.428245 2.621857 H -0.137802 -2.058043 2.669798 H 1.180440 -1.265394 3.468116 C 3.147305 -0.163132 -2.149924 H 3.342345 0.910399 -2.135685 H 4.095642 -0.695998 -2.244979 H 2.504885 -0.407750 -2.995476 C -0.843832 -2.001042 0.206836 H -1.501230 -1.366996 0.803472 O -0.936944 -3.283723 0.796317 C -0.563422 2.449340 0.785799 C -2.467846 1.130780 0.462742 C -2.049269 0.752621 -0.860072 C -0.863770 1.284932 -1.282685 H -0.451824 1.047135 -2.257058 N -0.138938 2.138524 -0.517766 N -1.740137 1.947424 1.233828 O 0.164336 3.190767 1.486271 C -2.770026 -0.253462 -1.703006 H -3.849225 -0.071126 -1.760078 H -2.363696 -0.272597 -2.718284 N -3.627065 0.673654 0.977745 H -3.844106 0.884013 1.942903 H -4.151941 -0.059985 0.524204 C 1.153954 2.659358 -0.978095 H 1.946330 2.337897 -0.299970 H 1.345834 2.273464 -1.978186 H 1.128518 3.750563 -1.003377 O -2.726090 -1.596062 -1.148042 O -1.328159 -2.013522 -1.138560 H -0.245769 -3.852881 0.419593 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_122.log 39 Optimized geometry from 1m5fC_1m5hpmC_122.log C 3.812517 -1.531721 -0.086567 C 1.580965 -0.950739 -0.497431 C 1.865120 0.447577 -0.329057 C 3.154934 0.768917 -0.005354 H 3.460029 1.795466 0.156046 N 4.119765 -0.172028 0.117709 N 2.538611 -1.879683 -0.384609 O 4.735132 -2.371539 0.020534 N 0.344759 -1.393217 -0.801962 H 0.185028 -2.391573 -0.825549 H -0.466463 -0.794826 -0.758542 C 5.506158 0.189353 0.441006 H 5.820337 -0.329715 1.348238 H 6.165361 -0.095365 -0.381561 H 5.560210 1.266112 0.597743 C 0.828624 1.528795 -0.440016 H -0.023121 1.240898 -1.061295 O 1.408648 2.709737 -0.946141 C -3.499095 -1.359848 -0.599050 C -2.913071 0.903117 -0.615125 C -2.436398 0.847575 0.739801 C -2.522204 -0.370218 1.352120 H -2.178678 -0.520616 2.369636 N -3.055991 -1.454509 0.732139 N -3.422587 -0.165859 -1.236958 O -3.956929 -2.388923 -1.149185 C -1.902602 2.040561 1.472278 H -2.625476 2.865869 1.485557 H -1.651016 1.781105 2.505214 N -2.879200 2.064335 -1.303292 H -2.305070 2.830196 -0.979176 H -3.126231 2.046905 -2.284246 C -3.119094 -2.759511 1.401555 H -2.504201 -3.483979 0.863179 H -2.745305 -2.647911 2.418878 H -4.150878 -3.114712 1.426751 O -0.766073 2.666483 0.841012 O 0.359269 1.721581 0.906859 H 0.692486 3.337010 -1.131659 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_10.log 39 Optimized geometry from 1m5fC_1m5hpmC_10.log C -0.287029 2.556656 0.160678 C 1.749529 1.531764 0.694983 C 1.685461 0.687547 -0.461423 C 0.578936 0.833195 -1.252558 H 0.430305 0.225986 -2.137433 N -0.385288 1.741698 -0.983230 N 0.796215 2.434053 0.963389 O -1.206533 3.377216 0.383496 N 2.793805 1.487287 1.553317 H 3.434960 0.707323 1.552483 H 2.708310 2.006212 2.417394 C -1.570883 1.875879 -1.839953 H -1.496960 1.151774 -2.650444 H -2.474462 1.694817 -1.257161 H -1.613582 2.885437 -2.253990 C 2.743689 -0.302941 -0.867322 H 3.570885 -0.360526 -0.154910 O 3.204116 0.020566 -2.156528 C -2.655654 -0.387391 0.640129 C -0.589720 -1.020705 1.526397 C -0.356712 -1.958280 0.462339 C -1.309287 -2.000540 -0.514105 H -1.213370 -2.653291 -1.374616 N -2.436624 -1.244929 -0.451979 N -1.707057 -0.292260 1.605362 O -3.725781 0.263631 0.680645 C 0.828648 -2.871219 0.423458 H 0.935518 -3.429529 1.361195 H 0.742920 -3.588777 -0.398159 N 0.320624 -0.875916 2.517351 H 0.193512 -0.098305 3.152545 H 1.275243 -1.168819 2.357314 C -3.448782 -1.299659 -1.514152 H -3.606705 -0.303374 -1.930026 H -3.096530 -1.970850 -2.296602 H -4.392759 -1.671576 -1.109887 O 2.102069 -2.197922 0.341730 O 2.219774 -1.651464 -1.011735 H 3.972658 -0.538100 -2.358879 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_21.log 39 Optimized geometry from 1m5fC_1m5hpmC_21.log C -1.431172 2.475891 -0.181958 C -2.479856 0.532844 -0.957370 C -2.272548 -0.141939 0.292158 C -1.573466 0.552031 1.238509 H -1.331037 0.117716 2.199575 N -1.156311 1.825409 1.034572 N -2.088228 1.797651 -1.153620 O -1.055461 3.662389 -0.321805 N -3.103635 -0.080389 -1.986077 H -3.133416 0.397475 -2.877203 H -3.235268 -1.081658 -1.992682 C -0.369977 2.539606 2.048716 H -0.212045 1.877794 2.899699 H 0.593377 2.833815 1.628942 H -0.905189 3.433889 2.374400 C -2.744586 -1.551318 0.535671 H -3.747310 -1.720595 0.120186 O -2.718173 -1.824374 1.914251 C 3.520411 0.330338 0.108612 C 2.503393 -1.772736 -0.023941 C 1.338614 -1.229061 -0.667199 C 1.342150 0.123571 -0.864599 H 0.505958 0.627405 -1.335324 N 2.387576 0.904975 -0.497891 N 3.542312 -1.006177 0.332131 O 4.471517 1.083500 0.422815 C 0.147412 -2.038410 -1.071441 H -0.501582 -1.451435 -1.722184 H 0.413576 -2.968470 -1.586524 N 2.594755 -3.091577 0.233829 H 1.819290 -3.717763 0.073919 H 3.408456 -3.447222 0.716813 C 2.371379 2.355982 -0.727743 H 3.171734 2.632571 -1.417361 H 1.407825 2.634013 -1.152683 H 2.518470 2.882184 0.216641 O -0.580265 -2.370479 0.147080 O -1.990367 -2.535068 -0.202343 H -3.136647 -2.687489 2.056709 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_49.log 39 Optimized geometry from 1m5fC_1m5hpmC_49.log C -3.519012 1.571769 -0.907684 C -2.971537 -0.698375 -1.050158 C -2.383046 -0.693002 0.261512 C -2.397980 0.501512 0.921211 H -1.983590 0.612924 1.914151 N -2.940930 1.617815 0.371786 N -3.517852 0.398893 -1.585865 O -4.012243 2.623706 -1.378613 N -3.019375 -1.831451 -1.783211 H -3.347645 -1.765786 -2.737880 H -2.421985 -2.610496 -1.541078 C -2.938505 2.896822 1.093018 H -2.488182 2.744829 2.073499 H -2.359768 3.636916 0.536410 H -3.961398 3.258974 1.211341 C -1.815283 -1.941370 0.889365 H -2.582573 -2.719823 1.005853 O -1.226993 -1.615514 2.122189 C 3.971630 1.332772 0.050035 C 2.110465 0.272871 0.990362 C 2.299217 -0.895830 0.170356 C 3.337244 -0.848475 -0.716877 H 3.545677 -1.671820 -1.391097 N 4.165403 0.223299 -0.796059 N 2.933413 1.327730 0.919673 O 4.772673 2.292828 -0.038522 C 1.399722 -2.084925 0.249631 H 1.813643 -2.938750 -0.295092 H 1.193638 -2.379526 1.282126 N 1.100591 0.331464 1.877359 H 0.958882 1.193236 2.386920 H 0.349010 -0.351966 1.885539 C 5.276832 0.262508 -1.755534 H 5.151685 1.110545 -2.431623 H 6.225066 0.367016 -1.224783 H 5.279490 -0.664109 -2.328863 O 0.150519 -1.669703 -0.370444 O -0.889262 -2.620657 0.025149 H -0.996740 -2.439356 2.579290 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_102.log 39 Optimized geometry from 1m5fC_1m5hpmC_102.log C -1.884781 2.165186 0.349895 C -1.548355 0.047391 1.297741 C -2.328068 -0.591697 0.266886 C -2.869812 0.238970 -0.672776 H -3.467366 -0.148035 -1.490992 N -2.683440 1.581493 -0.651470 N -1.371247 1.376758 1.320433 O -1.690043 3.402892 0.307828 N -0.982539 -0.651934 2.294808 H -0.387822 -0.170603 2.954922 H -1.045456 -1.659800 2.312194 C -3.261261 2.449513 -1.685679 H -3.863277 1.839027 -2.357764 H -3.890057 3.210967 -1.220592 H -2.464890 2.940748 -2.248541 C -2.504388 -2.077303 0.074279 H -3.408676 -2.286644 -0.510479 O -2.549224 -2.730359 1.322375 C 3.706814 0.725194 0.250433 C 2.803767 -1.318265 -0.442018 C 1.562304 -0.702371 -0.821871 C 1.471669 0.644350 -0.604504 H 0.576093 1.199696 -0.854219 N 2.497280 1.362044 -0.085373 N 3.821297 -0.612732 0.067510 O 4.637590 1.425439 0.712380 C 0.400814 -1.446088 -1.398480 H -0.342253 -0.744800 -1.784660 H 0.690663 -2.139087 -2.196528 N 2.994315 -2.641771 -0.606291 H 2.237326 -3.254936 -0.871331 H 3.856930 -3.057711 -0.282014 C 2.383729 2.811912 0.122467 H 2.587252 3.051212 1.167569 H 3.101862 3.337063 -0.510821 H 1.370474 3.123324 -0.130606 O -0.188301 -2.207372 -0.308993 O -1.499742 -2.659703 -0.776129 H -2.757287 -3.665364 1.168605 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_116.log 39 Optimized geometry from 1m5fC_1m5hpmC_116.log C -1.312020 1.934215 0.814241 C 0.508931 0.724431 1.642618 C 1.351684 1.134447 0.553663 C 0.758369 1.919697 -0.392803 H 1.289034 2.274118 -1.267846 N -0.535422 2.313190 -0.295640 N -0.750964 1.153324 1.767709 O -2.494592 2.339358 0.881179 N 0.976718 -0.080945 2.625977 H 1.781202 -0.667945 2.457236 H 0.294832 -0.448089 3.277123 C -1.175360 3.099814 -1.358139 H -2.013734 2.539695 -1.776079 H -1.543090 4.043888 -0.951581 H -0.442136 3.298627 -2.139377 C 2.787249 0.676480 0.437118 H 3.222905 0.507569 1.425843 O 3.645363 1.592239 -0.202153 C -2.210129 -1.612345 0.280810 C 0.028804 -2.282807 0.205519 C 0.246743 -1.614700 -1.047546 C -0.830660 -0.943780 -1.557835 H -0.767555 -0.394861 -2.491041 N -2.035273 -0.931354 -0.937514 N -1.164657 -2.293488 0.808782 O -3.336150 -1.571810 0.829024 C 1.545306 -1.632622 -1.798488 H 2.101690 -2.561867 -1.640344 H 1.367198 -1.521572 -2.872596 N 1.026869 -2.975755 0.805768 H 1.985371 -2.745419 0.580602 H 0.859267 -3.285419 1.754616 C -3.173783 -0.190339 -1.494012 H -4.005546 -0.874894 -1.672537 H -3.487782 0.585081 -0.793905 H -2.867119 0.265220 -2.434860 O 2.422018 -0.515527 -1.537176 O 2.898368 -0.630848 -0.154054 H 3.373686 1.708833 -1.126270 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_152.log 39 Optimized geometry from 1m5fC_1m5hpmC_152.log C 3.224089 1.638279 0.646958 C 2.676815 -0.587329 1.109868 C 2.426344 -0.869574 -0.276494 C 2.599154 0.171640 -1.143397 H 2.433416 0.061746 -2.206986 N 2.993528 1.398921 -0.719664 N 3.069814 0.620655 1.527823 O 3.569120 2.789485 1.000928 N 2.551157 -1.551450 2.048941 H 2.013937 -2.383979 1.848429 H 2.620392 -1.271890 3.019075 C 3.130667 2.522174 -1.656755 H 2.428052 3.314109 -1.389480 H 4.147387 2.917177 -1.615234 H 2.916448 2.167043 -2.664116 C 2.020399 -2.242215 -0.744031 H 2.717645 -3.009063 -0.376946 O 1.937485 -2.261927 -2.145398 C -4.116401 1.250844 -0.168499 C -1.830617 0.930143 0.215670 C -2.017469 -0.471818 0.484028 C -3.301509 -0.932773 0.385097 H -3.541755 -1.975811 0.559125 N -4.339806 -0.118692 0.075969 N -2.855719 1.738079 -0.085287 O -5.101652 1.968631 -0.457425 C -0.903658 -1.412202 0.816986 H -0.157842 -0.961329 1.478146 H -1.288834 -2.323463 1.284115 N -0.608901 1.490563 0.273602 H 0.223388 0.941207 0.422242 H -0.500908 2.467915 0.040064 C -5.711085 -0.633553 -0.030615 H -6.357437 -0.121860 0.684994 H -6.091983 -0.464692 -1.039713 H -5.702582 -1.702172 0.182110 O -0.276741 -1.755045 -0.446715 O 0.801724 -2.703403 -0.136483 H 1.850306 -3.185092 -2.427670 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_182.log 39 Optimized geometry from 1m5fC_1m5hpmC_182.log C -3.224187 1.283371 0.584695 C -2.582573 -0.947829 0.897296 C -1.807574 -0.943064 -0.315693 C -1.787425 0.230689 -1.015702 H -1.220737 0.335759 -1.933694 N -2.465969 1.327213 -0.601620 N -3.258554 0.135196 1.303241 O -3.846830 2.314663 0.926851 N -2.646319 -2.043154 1.675734 H -2.251323 -2.919608 1.363530 H -3.230922 -2.028477 2.500299 C -2.429714 2.580976 -1.365766 H -3.438031 2.850954 -1.685637 H -2.025877 3.381665 -0.744072 H -1.794080 2.439901 -2.238732 C -0.922114 -2.068950 -0.769020 H -0.567088 -1.895986 -1.788642 O -1.584169 -3.311775 -0.681717 C 2.713015 1.908903 0.694325 C 3.138459 -0.387725 0.593611 C 2.368906 -0.534002 -0.609708 C 1.764012 0.599330 -1.071882 H 1.132095 0.588004 -1.952207 N 1.914755 1.800103 -0.458307 N 3.309111 0.797510 1.191657 O 2.835923 3.036685 1.228155 C 2.110568 -1.848117 -1.272899 H 1.605807 -1.695544 -2.231859 H 3.020615 -2.432341 -1.449166 N 3.735085 -1.458224 1.156113 H 4.199116 -1.344109 2.047303 H 3.502498 -2.395626 0.861015 C 1.215358 2.995213 -0.945679 H 0.531200 3.362454 -0.178188 H 1.937920 3.778083 -1.183359 H 0.652924 2.731369 -1.840143 O 1.328463 -2.758659 -0.442740 O 0.204503 -2.017448 0.125212 H -1.014397 -3.987513 -1.081733 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_124.log 39 Optimized geometry from 1m5fC_1m5hpmC_124.log C -1.575283 2.403731 -0.292355 C -2.432117 0.334008 -0.965250 C -2.200457 -0.247088 0.329542 C -1.636727 0.578138 1.259781 H -1.422259 0.249732 2.269106 N -1.330143 1.870922 0.984712 N -2.141999 1.611788 -1.235060 O -1.265514 3.597321 -0.510887 N -2.982316 -0.391586 -1.962819 H -3.016622 -1.399846 -1.911099 H -3.039389 0.029764 -2.880751 C -0.694169 2.733848 1.989065 H 0.300406 3.029070 1.647709 H -1.300771 3.627693 2.143838 H -0.611767 2.179879 2.923505 C -2.593173 -1.675660 0.639881 H -3.626288 -1.868263 0.329046 O -2.523510 -2.012274 2.002862 C 3.460304 0.494011 0.153526 C 2.575945 -1.664723 -0.025253 C 1.388527 -1.182803 -0.676292 C 1.318753 0.168848 -0.866739 H 0.465434 0.629456 -1.349322 N 2.309778 1.006851 -0.474132 N 3.559514 -0.841763 0.359821 O 4.356636 1.298039 0.500258 C 0.244654 -2.055628 -1.083633 H -0.443530 -1.500453 -1.721210 H 0.558660 -2.964586 -1.608697 N 2.745029 -2.979428 0.211716 H 3.576119 -3.293526 0.693915 H 2.016830 -3.651283 0.018304 C 2.221431 2.454381 -0.708848 H 2.305249 2.989707 0.238374 H 3.029332 2.772321 -1.371340 H 1.259544 2.676752 -1.168790 O -0.451164 -2.446272 0.139692 O -1.871088 -2.626622 -0.164385 H -1.598992 -1.971827 2.296881 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_96.log 39 Optimized geometry from 1m5fC_1m5hpmC_96.log C 2.116468 2.178261 0.001503 C 2.744198 -0.068877 -0.162673 C 1.549621 -0.400530 -0.888105 C 0.707172 0.635996 -1.168441 H -0.205719 0.494359 -1.729947 N 0.972454 1.903045 -0.766610 N 2.996402 1.177888 0.252377 O 2.290737 3.349291 0.412868 N 3.677530 -1.007316 0.099135 H 4.454001 -0.756198 0.696718 H 3.457465 -1.988786 -0.001368 C 0.034235 2.996302 -1.048179 H -0.312682 3.436514 -0.112786 H 0.531887 3.763904 -1.645019 H -0.815061 2.593538 -1.598293 C 1.245238 -1.797637 -1.348001 H 2.020013 -2.183116 -2.025193 O -0.008882 -1.835160 -1.972933 C -2.810186 1.002619 0.348314 C -0.979164 0.093340 1.477415 C -1.241126 -1.222196 0.964054 C -2.309271 -1.330109 0.120742 H -2.580179 -2.275488 -0.334717 N -3.091442 -0.264768 -0.191549 N -1.762820 1.138829 1.197462 O -3.545354 1.965476 0.024668 C -0.418949 -2.418987 1.335754 H -0.407108 -2.562710 2.423114 H -0.799391 -3.330155 0.868449 N 0.075966 0.315592 2.299587 H 0.326300 1.283701 2.463307 H 0.846728 -0.339277 2.287118 C -4.230900 -0.397712 -1.108576 H -5.154378 -0.117023 -0.598112 H -4.090951 0.253748 -1.973353 H -4.294483 -1.433821 -1.439076 O 0.995291 -2.277912 1.043425 O 1.340419 -2.781514 -0.281770 H -0.074785 -2.666358 -2.466556 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_169.log 39 Optimized geometry from 1m5fC_1m5hpmC_169.log C -2.956885 1.769783 0.166299 C -2.892969 -0.557099 -0.080275 C -1.562047 -0.508641 -0.621613 C -1.008638 0.732035 -0.761680 H -0.014193 0.869645 -1.170126 N -1.668547 1.856955 -0.394957 N -3.540609 0.552770 0.293308 O -3.523854 2.829332 0.518617 N -3.527586 -1.733892 0.084614 H -4.497730 -1.725537 0.369993 H -3.152086 -2.571462 -0.340373 C -1.051702 3.181674 -0.538211 H -0.063478 3.061787 -0.980821 H -1.670591 3.812500 -1.179178 H -0.954616 3.651767 0.442315 C -0.733279 -1.717026 -0.960956 H 0.188423 -1.412982 -1.465488 O -1.418786 -2.700153 -1.729448 C 2.545800 1.602313 0.212961 C 1.449594 -0.050312 1.454592 C 2.077338 -1.108110 0.709933 C 2.915627 -0.708968 -0.294089 H 3.426212 -1.429197 -0.924172 N 3.159429 0.598169 -0.560216 N 1.720041 1.239524 1.222110 O 2.791472 2.800109 -0.061876 C 1.822166 -2.569722 0.941233 H 2.701903 -3.168355 0.685566 H 1.552763 -2.784103 1.979851 N 0.584275 -0.314973 2.459115 H 0.131721 -1.216669 2.505018 H 0.072525 0.468563 2.844340 C 4.041361 1.001159 -1.662891 H 4.880436 1.582376 -1.275747 H 4.412882 0.104815 -2.158194 H 3.483965 1.610077 -2.377425 O 0.811974 -3.131952 0.066175 O -0.399517 -2.334118 0.275253 H -1.555682 -2.351340 -2.624956 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_144.log 39 Optimized geometry from 1m5fC_1m5hpmC_144.log C -3.264940 1.598987 -0.731782 C -2.620160 -0.612048 -1.139499 C -2.400518 -0.863875 0.261109 C -2.673693 0.176090 1.103554 H -2.574970 0.085906 2.177837 N -3.101254 1.380243 0.647272 N -3.032570 0.577048 -1.591140 O -3.629956 2.733859 -1.116021 N -2.446784 -1.589938 -2.055143 H -1.898660 -2.407634 -1.824919 H -2.510961 -1.335126 -3.032369 C -3.372429 2.491754 1.568237 H -2.700046 3.324868 1.353466 H -4.404653 2.826634 1.450485 H -3.214652 2.147020 2.589587 C -1.992489 -2.228311 0.776050 H -2.714684 -2.990049 0.459221 O -1.915865 -2.313139 2.176846 C 4.116736 1.296788 0.172736 C 1.828388 0.890847 -0.085427 C 2.053890 -0.494011 -0.404000 C 3.357186 -0.907859 -0.382905 H 3.628192 -1.934871 -0.601361 N 4.377699 -0.059564 -0.105212 N 2.834465 1.733353 0.177791 O 5.088084 2.050313 0.411870 C 0.955528 -1.446420 -0.750821 H 0.219938 -1.000494 -1.426619 H 1.356029 -2.356605 -1.206628 N 0.580296 1.394640 -0.063256 H -0.227661 0.791348 -0.107162 H 0.441410 2.356089 0.216713 C 5.774571 -0.515285 -0.110313 H 6.337641 0.017372 -0.879432 H 6.230958 -0.323762 0.862429 H 5.793584 -1.584937 -0.317129 O 0.300102 -1.790682 0.498413 O -0.791623 -2.714628 0.160825 H -1.222790 -1.711942 2.496604 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_185.log 39 Optimized geometry from 1m5fC_1m5hpmC_185.log C 5.387685 0.683515 0.238059 C 3.111682 1.041489 0.640198 C 2.756312 -0.213512 0.036409 C 3.785870 -0.951392 -0.475939 H 3.621041 -1.908535 -0.953662 N 5.072109 -0.531797 -0.398327 N 4.383483 1.446062 0.732827 O 6.592047 1.016871 0.318256 N 2.169968 1.851774 1.165482 H 2.455849 2.761264 1.503459 H 1.192039 1.716148 0.955508 C 6.170756 -1.335164 -0.949333 H 6.717654 -0.750163 -1.691127 H 6.854077 -1.629035 -0.150143 H 5.753415 -2.223629 -1.421944 C 1.335995 -0.704784 -0.014429 H 0.843988 -0.630628 0.963334 O 1.285633 -2.026512 -0.487565 C -5.518436 -0.408698 0.289870 C -3.266672 -0.723167 0.834711 C -2.861568 0.402311 0.035718 C -3.857944 1.045653 -0.643719 H -3.650275 1.892617 -1.288330 N -5.156551 0.669328 -0.540361 N -4.549060 -1.086229 0.952046 O -6.731871 -0.706731 0.379174 C -1.442584 0.857257 -0.070848 H -1.373274 1.831853 -0.561430 H -0.960037 0.908157 0.911752 N -2.356051 -1.444696 1.518080 H -2.665180 -2.268169 2.016904 H -1.366204 -1.335577 1.348374 C -6.214909 1.363392 -1.285709 H -6.718532 0.662468 -1.954133 H -6.945175 1.782239 -0.590543 H -5.762897 2.165201 -1.868701 O -0.763726 -0.140368 -0.880229 O 0.661883 0.195701 -0.917192 H 0.387384 -2.358403 -0.337032 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_206.log 39 Optimized geometry from 1m5fC_1m5hpmC_206.log C 3.824924 1.034764 0.062138 C 3.012479 -1.124003 -0.334562 C 1.744473 -0.620566 -0.780485 C 1.594498 0.735472 -0.760224 H 0.672791 1.212366 -1.063513 N 2.592692 1.561806 -0.358673 N 4.001576 -0.308662 0.049461 O 4.717588 1.829587 0.440236 N 3.264804 -2.450664 -0.307430 H 2.506549 -3.116912 -0.359855 H 4.129624 -2.760269 0.116551 C 2.377958 3.011736 -0.274314 H 2.449743 3.338000 0.765590 H 3.130700 3.535476 -0.865995 H 1.385815 3.239200 -0.662563 C 0.614470 -1.524659 -1.190686 H 0.919812 -2.245073 -1.962941 O -0.463034 -0.747109 -1.636506 C -3.477270 1.348450 -0.150857 C -1.568551 0.732231 1.047827 C -1.939340 -0.655351 1.035239 C -3.091231 -0.959153 0.370348 H -3.445909 -1.979714 0.282054 N -3.858602 -0.002070 -0.215096 N -2.324611 1.678075 0.484140 O -4.217947 2.204967 -0.689256 C -1.111890 -1.722877 1.677696 H -0.930862 -1.512756 2.739179 H -1.593284 -2.701403 1.594575 N -0.436631 1.134805 1.673796 H 0.294446 0.457614 1.846413 H -0.125298 2.082248 1.496337 C -5.106856 -0.344867 -0.908608 H -5.951072 0.140298 -0.414093 H -5.060423 -0.009163 -1.946189 H -5.237742 -1.426318 -0.879532 O 0.240753 -1.800873 1.173324 O 0.237373 -2.445101 -0.141826 H -1.179333 -1.345464 -1.898247 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_135.log 39 Optimized geometry from 1m5fC_1m5hpmC_135.log C 4.571344 0.735577 0.140392 C 3.226129 -1.176750 0.183500 C 2.111013 -0.465151 -0.378108 C 2.299494 0.866067 -0.616835 H 1.517851 1.489621 -1.031283 N 3.483304 1.475551 -0.359436 N 4.401883 -0.581359 0.410539 O 5.658982 1.328176 0.326589 N 3.132452 -2.490006 0.477307 H 3.911371 -2.932004 0.947885 H 2.231455 -2.943632 0.533254 C 3.678836 2.905328 -0.636210 H 3.994721 3.418066 0.273911 H 4.444506 3.036708 -1.403605 H 2.736519 3.326853 -0.983928 C 0.808837 -1.149738 -0.692365 H 0.960451 -2.084759 -1.245228 O -0.037983 -0.289728 -1.410607 C -3.920345 1.412224 -0.327434 C -3.356832 -0.840492 -0.595083 C -2.619305 -0.861428 0.638412 C -2.547615 0.325550 1.309282 H -1.993696 0.421117 2.236528 N -3.166713 1.447534 0.858623 N -3.982780 0.257355 -1.035219 O -4.505967 2.459118 -0.691840 C -1.925213 -2.079614 1.162178 H -1.608614 -1.931429 2.199088 H -2.563272 -2.970215 1.123907 N -3.454768 -1.951599 -1.354934 H -2.886443 -2.765648 -1.171010 H -3.912299 -1.888093 -2.254606 C -3.083185 2.714788 1.596077 H -2.440761 2.571796 2.464288 H -2.661772 3.490224 0.953638 H -4.077861 3.024819 1.923089 O -0.787292 -2.491056 0.372734 O 0.267591 -1.489999 0.593582 H -0.767391 -0.816005 -1.770588 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_138.log 39 Optimized geometry from 1m5fC_1m5hpmC_138.log C 5.381076 0.712881 0.248872 C 3.101366 1.056305 0.641097 C 2.758644 -0.209758 0.053521 C 3.795182 -0.944256 -0.449504 H 3.639305 -1.908169 -0.916684 N 5.077388 -0.512315 -0.374511 N 4.369357 1.472850 0.732258 O 6.582369 1.057138 0.327865 N 2.150592 1.865656 1.150866 H 1.173816 1.715193 0.945531 H 2.426190 2.781813 1.479146 C 6.184114 -1.310614 -0.916596 H 6.724891 -0.728521 -1.665157 H 6.870542 -1.588552 -0.114414 H 5.775559 -2.208408 -1.379041 C 1.342546 -0.710787 0.003388 H 0.837938 -0.603440 0.971664 O 1.301893 -2.049262 -0.421045 C -5.521268 -0.403359 0.300687 C -3.258155 -0.779200 0.746167 C -2.860987 0.366210 -0.027937 C -3.868668 1.053943 -0.643646 H -3.669600 1.925409 -1.257332 N -5.169480 0.694973 -0.506653 N -4.541130 -1.125958 0.896614 O -6.736454 -0.677654 0.432015 C -1.441271 0.819634 -0.135232 H -1.370436 1.786491 -0.640601 H -0.970674 0.887741 0.852431 N -2.333238 -1.533453 1.374950 H -2.636805 -2.375887 1.845148 H -1.354272 -1.452835 1.138097 C -6.245659 1.473209 -1.133197 H -6.841678 0.827281 -1.780558 H -6.891953 1.900893 -0.363938 H -5.801050 2.273496 -1.724036 O -0.747987 -0.188026 -0.918556 O 0.676246 0.154048 -0.940899 H 0.403757 -2.379985 -0.265672 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_24.log 39 Optimized geometry from 1m5fC_1m5hpmC_24.log C -1.260946 1.966215 0.781868 C 0.534761 0.754073 1.665024 C 1.374157 1.079705 0.547195 C 0.792470 1.820390 -0.443583 H 1.335331 2.094894 -1.339030 N -0.485982 2.257484 -0.358023 N -0.712494 1.224868 1.773635 O -2.429150 2.412261 0.836443 N 0.988693 -0.006380 2.689665 H 1.777606 -0.621832 2.550663 H 0.302854 -0.316491 3.366006 C -1.112160 3.002145 -1.458049 H -0.382945 3.127783 -2.257832 H -1.975506 2.449395 -1.832149 H -1.440927 3.981543 -1.105036 C 2.794274 0.590823 0.408223 H 3.232297 0.360670 1.387624 O 3.626388 1.494914 -0.299078 C -2.230003 -1.552875 0.336577 C 0.001537 -2.246202 0.246749 C 0.200674 -1.632735 -1.037192 C -0.880458 -0.972328 -1.552797 H -0.830426 -0.460847 -2.507694 N -2.072324 -0.921237 -0.909582 N -1.180284 -2.221635 0.871924 O -3.345296 -1.481747 0.903590 C 1.486667 -1.679215 -1.809577 H 2.045954 -2.603498 -1.633452 H 1.288207 -1.602875 -2.883192 N 1.005506 -2.919984 0.858542 H 0.853463 -3.184848 1.823474 H 1.961220 -2.708614 0.605042 C -3.213799 -0.189282 -1.471998 H -3.508639 0.612734 -0.793670 H -2.919372 0.231224 -2.432876 H -4.054737 -0.871285 -1.613347 O 2.366466 -0.554130 -1.599202 O 2.912349 -0.671205 -0.240875 H 3.544714 2.375210 0.100655 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_16.log 39 Optimized geometry from 1m5fC_1m5hpmC_16.log C -1.839700 2.289008 -0.396601 C -2.531070 0.130665 -0.981483 C -2.243135 -0.378819 0.331699 C -1.741285 0.525316 1.222632 H -1.492531 0.254789 2.240697 N -1.544051 1.827854 0.897847 N -2.345145 1.416295 -1.302456 O -1.626984 3.493681 -0.666364 N -3.028012 -0.673292 -1.945947 H -2.990641 -1.678555 -1.852767 H -3.116344 -0.294619 -2.879944 C -0.957583 2.769784 1.861098 H -0.793855 2.248702 2.803921 H -0.005786 3.143592 1.479438 H -1.636634 3.609545 2.019474 C -2.488076 -1.826315 0.702330 H -3.494477 -2.142999 0.406507 O -2.384339 -2.091072 2.079389 C 3.551637 0.649517 0.134532 C 2.750552 -1.535384 -0.114325 C 1.496177 -1.072329 -0.639690 C 1.347462 0.284043 -0.723492 H 0.436982 0.729398 -1.104535 N 2.325868 1.143786 -0.350661 N 3.726036 -0.690096 0.242195 O 4.439346 1.473246 0.454827 C 0.358595 -1.964338 -1.019060 H -0.365590 -1.413945 -1.619847 H 0.669252 -2.857914 -1.571146 N 2.996939 -2.852949 0.022069 H 3.864406 -3.149153 0.448653 H 2.270040 -3.541518 -0.108441 C 2.137608 2.597104 -0.450646 H 2.861695 3.020539 -1.149956 H 1.126030 2.792707 -0.804672 H 2.278636 3.056787 0.528916 O -0.274544 -2.379087 0.227556 O -1.666647 -2.730191 -0.059449 H -1.474379 -1.920685 2.372733 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_78.log 39 Optimized geometry from 1m5fC_1m5hpmC_78.log C 4.571348 0.690840 0.156592 C 3.155898 -1.169944 0.216546 C 2.058643 -0.417796 -0.331880 C 2.302678 0.899737 -0.591599 H 1.549875 1.549753 -1.019988 N 3.510347 1.466797 -0.344778 N 4.353838 -0.617428 0.434820 O 5.681842 1.242744 0.333208 N 3.019932 -2.481484 0.500205 H 2.101787 -2.898130 0.566499 H 3.789781 -2.956044 0.953537 C 3.759913 2.884155 -0.642499 H 2.831043 3.338878 -0.984789 H 4.107300 3.394684 0.257303 H 4.521109 2.974566 -1.420290 C 0.737837 -1.067048 -0.681625 H 0.883471 -1.931638 -1.337877 O -0.168586 -0.228264 -1.348384 C -3.808859 1.446444 -0.344621 C -3.245449 -0.792529 -0.713170 C -2.632762 -0.909762 0.581747 C -2.638043 0.219777 1.348139 H -2.184725 0.238611 2.332979 N -3.220388 1.374382 0.930032 N -3.810268 0.344694 -1.134832 O -4.312532 2.535824 -0.707846 C -1.973819 -2.161848 1.069750 H -1.707176 -2.075193 2.127484 H -2.612264 -3.044649 0.945761 N -3.292494 -1.851267 -1.548406 H -3.631912 -1.707520 -2.490068 H -2.723555 -2.668168 -1.378948 C -3.234150 2.574021 1.777326 H -4.263863 2.892379 1.950759 H -2.761290 2.335624 2.729826 H -2.688020 3.383913 1.289368 O -0.803636 -2.537623 0.309151 O 0.229504 -1.527570 0.575157 H -0.470476 0.465892 -0.739372 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_110.log 39 Optimized geometry from 1m5fC_1m5hpmC_110.log C -2.961974 1.866259 0.654444 C -2.920253 -0.464346 0.874838 C -2.453648 -0.631093 -0.478017 C -2.282620 0.512041 -1.202976 H -1.915930 0.488648 -2.223109 N -2.549775 1.739506 -0.687025 N -3.162316 0.746642 1.391865 O -3.131128 3.017747 1.116208 N -3.122317 -1.526949 1.671555 H -3.453565 -1.382542 2.615666 H -3.009861 -2.469256 1.326607 C -2.231851 2.962549 -1.436274 H -1.917037 2.685261 -2.441937 H -3.111896 3.605079 -1.492210 H -1.425151 3.503551 -0.935535 C -2.079118 -1.949743 -1.083328 H -1.775804 -1.822423 -2.127728 O -3.132557 -2.869600 -0.950041 C 4.205826 0.991716 -0.112890 C 1.885711 0.827126 0.131665 C 1.960001 -0.580905 0.422545 C 3.215911 -1.123177 0.423975 H 3.377958 -2.175202 0.631434 N 4.323131 -0.381202 0.177690 N 2.976439 1.560069 -0.125458 O 5.251934 1.638985 -0.349338 C 0.765851 -1.444345 0.677776 H 1.055530 -2.367809 1.188117 H -0.006001 -0.941609 1.268463 N 0.702198 1.465664 0.118711 H 0.660097 2.448361 -0.114587 H -0.162764 0.974149 0.276278 C 5.665161 -0.977431 0.213033 H 6.265294 -0.494781 0.986996 H 5.568580 -2.039867 0.433790 H 6.156328 -0.846307 -0.752925 O 0.217671 -1.780498 -0.625409 O -0.975760 -2.590452 -0.377853 H -2.932562 -3.652725 -1.487966 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_148.log 39 Optimized geometry from 1m5fC_1m5hpmC_148.log C -5.494369 0.409219 -0.051286 C -3.380897 1.238617 -0.614894 C -2.738402 0.011658 -0.223354 C -3.558969 -0.975476 0.241293 H -3.181834 -1.946739 0.536154 N -4.900870 -0.805061 0.338533 N -4.704511 1.405612 -0.519926 O -6.737226 0.524777 0.053149 N -2.666291 2.261305 -1.127495 H -3.145329 3.130550 -1.322061 H -1.661158 2.287519 -1.029878 C -5.771038 -1.882383 0.828156 H -6.312658 -1.548090 1.715043 H -6.490004 -2.159065 0.054740 H -5.154105 -2.744285 1.080410 C -1.252717 -0.202861 -0.398522 H -0.941883 -0.021463 -1.432680 O -0.801472 -1.498913 -0.091505 C 5.442149 -0.507825 -0.445361 C 3.166686 -1.030554 -0.289365 C 2.919851 0.085512 0.587005 C 3.991791 0.888891 0.855790 H 3.900875 1.766993 1.485374 N 5.228278 0.625166 0.362811 N 4.390797 -1.300637 -0.763220 O 6.606967 -0.736852 -0.848283 C 1.571730 0.375491 1.158428 H 1.093665 -0.523092 1.559030 H 1.622629 1.137696 1.941820 N 2.164905 -1.851491 -0.651447 H 1.192397 -1.657884 -0.428108 H 2.369199 -2.614279 -1.283089 C 6.365457 1.508540 0.648395 H 6.012445 2.348562 1.245562 H 7.135844 0.964068 1.198253 H 6.788814 1.878188 -0.287499 O 0.768004 0.868954 0.050993 O -0.641673 0.781646 0.443076 H -0.939480 -1.672799 0.854984 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_105.log 39 Optimized geometry from 1m5fC_1m5hpmC_105.log C 4.126489 -1.296086 0.580213 C 3.017832 0.687183 1.147365 C 2.427008 0.784154 -0.162441 C 2.755017 -0.201513 -1.049819 H 2.359346 -0.212929 -2.059300 N 3.587740 -1.217200 -0.719269 N 3.833590 -0.322656 1.475599 O 4.864053 -2.269105 0.857217 N 2.763290 1.606583 2.094940 H 3.235958 1.535409 2.985963 H 2.247834 2.446810 1.870946 C 3.936059 -2.263357 -1.688889 H 5.016617 -2.280647 -1.843598 H 3.611549 -3.237580 -1.318695 H 3.435478 -2.044782 -2.631581 C 1.421656 1.822102 -0.566427 H 1.239024 1.798130 -1.645650 O 1.832980 3.108582 -0.161139 C -4.204919 -1.466072 0.493561 C -2.100202 -0.921340 -0.376831 C -2.509201 0.425621 -0.676077 C -3.795235 0.742462 -0.333284 H -4.203702 1.729964 -0.518822 N -4.634585 -0.150231 0.247477 N -2.934516 -1.812062 0.174906 O -5.018175 -2.271966 1.004089 C -1.649021 1.455882 -1.349553 H -0.978277 1.017619 -2.095051 H -2.274498 2.201886 -1.849402 N -0.858828 -1.359612 -0.680861 H -0.114190 -0.696930 -0.843459 H -0.593731 -2.279769 -0.354251 C -6.011004 0.215544 0.603013 H -6.717838 -0.387622 0.029225 H -6.176052 0.040541 1.667779 H -6.161500 1.270970 0.378503 O -0.872870 2.273036 -0.439730 O 0.203252 1.437114 0.100788 H 1.216351 3.756385 -0.536939 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_76.log 39 Optimized geometry from 1m5fC_1m5hpmC_76.log C -3.248686 1.605010 -0.670093 C -2.672081 -0.621365 -1.091913 C -2.404429 -0.872987 0.299474 C -2.613064 0.177030 1.147231 H -2.465910 0.091181 2.216433 N -3.028991 1.389952 0.701767 N -3.081895 0.572958 -1.532110 O -3.600394 2.747157 -1.045849 N -2.549818 -1.605206 -2.010347 H -2.642525 -1.350904 -2.985380 H -2.001119 -2.427547 -1.799040 C -3.190645 2.525005 1.620546 H -2.989055 2.185874 2.636042 H -2.490378 3.319184 1.353472 H -4.209663 2.911005 1.558390 C -1.980885 -2.239291 0.793668 H -2.709140 -3.002336 0.494961 O -1.859433 -2.333636 2.190865 C 4.103989 1.269889 0.160329 C 1.818688 0.933184 -0.212842 C 2.015164 -0.466112 -0.488909 C 3.303274 -0.917790 -0.398177 H 3.550273 -1.958179 -0.578568 N 4.336560 -0.097354 -0.090151 N 2.839354 1.747861 0.084932 O 5.085096 1.993835 0.447234 C 0.907467 -1.412399 -0.823780 H 0.151399 -0.959832 -1.471481 H 1.295037 -2.315436 -1.304373 N 0.592057 1.483491 -0.257840 H -0.236176 0.930313 -0.414368 H 0.478115 2.460937 -0.027580 C 5.712101 -0.602543 0.010026 H 6.095532 -0.432517 1.017936 H 5.710379 -1.670843 -0.204428 H 6.352038 -0.085079 -0.707193 O 0.295976 -1.776856 0.442608 O -0.795824 -2.713059 0.137357 H -1.148412 -1.743064 2.490347 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_211.log 39 Optimized geometry from 1m5fC_1m5hpmC_211.log C 4.163596 -1.258573 0.579786 C 2.918674 0.624138 1.202364 C 2.401834 0.779472 -0.132432 C 2.815571 -0.139486 -1.054737 H 2.468886 -0.109474 -2.081739 N 3.678404 -1.134486 -0.737633 N 3.765750 -0.363847 1.515907 O 4.950768 -2.198047 0.834841 N 2.554375 1.459650 2.190937 H 2.000870 2.282190 1.996762 H 2.972308 1.349685 3.105010 C 4.116027 -2.114399 -1.740137 H 5.204404 -2.101905 -1.820585 H 3.790584 -3.115081 -1.448520 H 3.675895 -1.852036 -2.701373 C 1.400435 1.821918 -0.532491 H 1.233259 1.816027 -1.614333 O 1.810072 3.100349 -0.098968 C -4.193481 -1.492072 0.461901 C -2.094363 -0.923951 -0.407901 C -2.514966 0.421934 -0.695404 C -3.802953 0.725776 -0.348550 H -4.219370 1.711641 -0.525006 N -4.634404 -0.178096 0.226000 N -2.921141 -1.825659 0.137536 O -4.998949 -2.307896 0.969006 C -1.661971 1.466284 -1.355685 H -0.986276 1.042033 -2.104847 H -2.291503 2.214705 -1.846747 N -0.849741 -1.350178 -0.716921 H -0.578433 -2.270893 -0.396911 H -0.108898 -0.680421 -0.869444 C -6.012972 0.174243 0.586431 H -6.174126 -0.006453 1.650877 H -6.173276 1.229183 0.366417 H -6.715882 -0.432669 0.011821 O -0.893367 2.275573 -0.432787 O 0.172892 1.430421 0.111332 H 1.204932 3.756886 -0.478433 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_93.log 39 Optimized geometry from 1m5fC_1m5hpmC_93.log C 4.529999 0.772032 0.017346 C 3.290146 -1.187992 -0.289336 C 2.083331 -0.444773 -0.525116 C 2.178740 0.914463 -0.427053 H 1.321387 1.559357 -0.570131 N 3.356017 1.529281 -0.160638 N 4.456879 -0.579085 -0.048099 O 5.601661 1.380818 0.239618 N 3.296151 -2.535361 -0.325143 H 2.437664 -3.067121 -0.335700 H 4.151115 -3.022023 -0.091118 C 3.442168 2.991541 -0.054044 H 2.448324 3.411381 -0.206680 H 3.809411 3.268632 0.935966 H 4.125639 3.382773 -0.810144 C 0.773342 -1.114113 -0.833830 H 0.882447 -1.942946 -1.543833 O -0.150870 -0.176003 -1.320161 C -3.845422 1.493809 0.037154 C -2.078572 0.425825 1.139552 C -2.511348 -0.872607 0.696312 C -3.605268 -0.883079 -0.123800 H -4.004038 -1.808760 -0.523956 N -4.254782 0.252988 -0.483619 N -2.746700 1.541992 0.828737 O -4.508654 2.514656 -0.260891 C -1.840206 -2.164170 1.063367 H -1.453724 -2.156247 2.087297 H -2.543660 -2.997092 0.969575 N -0.991106 0.562134 1.933680 H -0.282465 -0.160177 1.904975 H -0.659473 1.505657 2.089382 C -5.440618 0.211247 -1.348333 H -5.292474 0.865560 -2.209022 H -5.588564 -0.812592 -1.691163 H -6.320795 0.544884 -0.794363 O -0.776189 -2.566628 0.169527 O 0.365232 -1.675020 0.428116 H -0.953196 -0.650619 -1.588482 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_147.log 39 Optimized geometry from 1m5fC_1m5hpmC_147.log C 3.899569 1.658333 -0.227025 C 1.987240 0.821542 0.828353 C 2.281172 -0.519921 0.405913 C 3.402678 -0.682917 -0.357006 H 3.702842 -1.653769 -0.729478 N 4.208270 0.359285 -0.673821 N 2.785681 1.850307 0.520753 O 4.667975 2.594131 -0.546406 N 0.899675 1.090401 1.579766 H 0.681148 2.058222 1.777123 H 0.154377 0.416288 1.677048 C 5.410456 0.171153 -1.495575 H 5.323386 0.748856 -2.417934 H 6.291258 0.506784 -0.945077 H 5.510416 -0.887361 -1.733662 C 1.400609 -1.685694 0.759119 H 1.079485 -1.661295 1.806891 O 2.051543 -2.899183 0.477633 C -4.043331 1.185795 -0.844359 C -3.156566 -0.977819 -0.838656 C -2.518097 -0.774745 0.433072 C -2.678646 0.461349 0.988085 H -2.233192 0.718347 1.942929 N -3.416818 1.432606 0.389113 N -3.885151 -0.025671 -1.432589 O -4.723870 2.102933 -1.362287 C -1.765008 -1.846641 1.163103 H -1.317445 -1.449149 2.080130 H -2.413030 -2.691971 1.427317 N -3.053974 -2.167107 -1.468395 H -3.431845 -2.252301 -2.402550 H -2.351970 -2.833323 -1.176765 C -3.583642 2.752522 1.010977 H -3.192572 3.527957 0.349260 H -4.641247 2.945244 1.201556 H -3.033406 2.766925 1.951232 O -0.757763 -2.507037 0.366232 O 0.231386 -1.516009 -0.066041 H 1.535243 -3.614625 0.879144 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_181.log 39 Optimized geometry from 1m5fC_1m5hpmC_181.log C 3.364181 1.675495 -0.281651 C 1.598946 0.824893 0.992367 C 2.033576 -0.528546 0.785250 C 3.138423 -0.694708 0.001019 H 3.539578 -1.674778 -0.222412 N 3.801135 0.362604 -0.531015 N 2.258209 1.867628 0.479321 O 4.012731 2.624090 -0.780111 N 0.510652 1.096497 1.753053 H 0.156171 2.044731 1.718078 H -0.186173 0.376405 1.891260 C 4.996063 0.172809 -1.362868 H 4.832107 0.608625 -2.350316 H 5.854103 0.660108 -0.895500 H 5.188473 -0.894859 -1.460900 C 1.292087 -1.692174 1.384340 H 1.066829 -1.513930 2.445310 O 2.028423 -2.872905 1.212591 C -4.177139 0.706968 0.015306 C -2.953730 -1.146373 -0.713538 C -1.750693 -0.372491 -0.839750 C -1.847065 0.943977 -0.494743 H -0.995626 1.611141 -0.550909 N -3.016561 1.494143 -0.076406 N -4.110186 -0.608271 -0.309250 O -5.237700 1.251978 0.403497 C -0.449542 -0.941304 -1.311678 H -0.524565 -1.363897 -2.321495 H 0.327183 -0.172709 -1.309843 N -2.949492 -2.458964 -1.028520 H -3.779258 -3.004762 -0.837401 H -2.071096 -2.950760 -1.120886 C -3.094168 2.907813 0.308665 H -3.791992 3.436507 -0.344024 H -3.439706 2.991427 1.340923 H -2.101679 3.348885 0.218733 O -0.009349 -2.103118 -0.563381 O -0.050389 -1.818521 0.870647 H 1.613992 -3.567933 1.746840 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_79.log 39 Optimized geometry from 1m5fC_1m5hpmC_79.log C 3.232502 1.696549 -0.245535 C 1.495270 0.791688 1.030947 C 1.954333 -0.549285 0.798273 C 3.055088 -0.681228 0.002038 H 3.471966 -1.649692 -0.241976 N 3.692645 0.396385 -0.519218 N 2.133316 1.854565 0.532690 O 3.854484 2.665615 -0.738462 N 0.406314 1.033272 1.800962 H -0.275085 0.299345 1.941508 H 0.032020 1.974370 1.775853 C 4.884666 0.241028 -1.361913 H 5.092995 -0.821678 -1.479866 H 4.707348 0.690724 -2.340732 H 5.737946 0.733749 -0.891485 C 1.236665 -1.739795 1.372067 H 0.975134 -1.574112 2.426644 O 2.019382 -2.893095 1.218085 C -4.025468 0.785353 0.053250 C -2.914609 -1.126814 -0.706181 C -1.687222 -0.406228 -0.895883 C -1.719606 0.920864 -0.582855 H -0.844958 1.550749 -0.687970 N -2.847839 1.529539 -0.133975 N -4.027488 -0.535001 -0.256805 O -5.036297 1.371213 0.508612 C -0.420608 -1.037538 -1.382271 H -0.532969 -1.483891 -2.378183 H 0.384863 -0.299415 -1.415079 N -2.979185 -2.442352 -1.001722 H -2.126384 -2.970940 -1.124779 H -3.819450 -2.951900 -0.762312 C -2.840855 2.949394 0.238340 H -3.002410 3.055395 1.313535 H -1.875014 3.375869 -0.031444 H -3.634079 3.476733 -0.294280 O -0.006919 -2.197119 -0.610520 O -0.085926 -1.910911 0.821316 H 1.605021 -3.609700 1.723135 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_129.log 39 Optimized geometry from 1m5fC_1m5hpmC_129.log C -0.150588 2.594465 -0.008355 C 1.857979 1.587721 0.644293 C 1.737927 0.576259 -0.366404 C 0.651612 0.673059 -1.189363 H 0.474383 -0.043760 -1.981118 N -0.263186 1.663455 -1.057690 N 0.928000 2.537205 0.808316 O -1.048302 3.458796 0.119352 N 2.911835 1.616405 1.484949 H 3.719081 1.025495 1.355286 H 2.979714 2.369905 2.155428 C -1.426931 1.749885 -1.948622 H -2.340278 1.789409 -1.355605 H -1.361257 2.654893 -2.557364 H -1.439965 0.873189 -2.595702 C 2.751540 -0.524147 -0.559348 H 3.249379 -0.795063 0.374094 O 3.764289 -0.182751 -1.477265 C -2.647206 -0.185212 0.824867 C -0.582329 -1.105977 1.418325 C -0.570222 -1.967703 0.268135 C -1.635831 -1.846427 -0.576314 H -1.716141 -2.438621 -1.481027 N -2.668006 -1.000703 -0.319004 N -1.590825 -0.266465 1.672019 O -3.612062 0.589321 1.024313 C 0.473783 -3.018721 0.030654 H 0.463953 -3.768461 0.832526 H 0.303941 -3.529904 -0.921853 N 0.436964 -1.145882 2.307511 H 1.323819 -1.532280 2.009697 H 0.472779 -0.412000 3.003791 C -3.810869 -0.901945 -1.235534 H -4.726856 -1.198340 -0.719528 H -3.921407 0.122750 -1.592833 H -3.637103 -1.566986 -2.081092 O 1.837647 -2.566910 0.106475 O 2.134412 -1.733681 -1.062831 H 3.371424 0.315932 -2.211774 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_75.log 39 Optimized geometry from 1m5fC_1m5hpmC_75.log C 5.443870 0.080304 -0.390548 C 3.599617 -1.298550 0.035510 C 2.752718 -0.162111 0.292799 C 3.335225 1.067400 0.173421 H 2.774505 1.980206 0.341721 N 4.639746 1.214560 -0.159138 N 4.890574 -1.151689 -0.288327 O 6.648479 0.257774 -0.682547 N 3.119535 -2.552412 0.101677 H 3.749297 -3.329120 -0.047244 H 2.184032 -2.730675 0.439086 C 5.251716 2.543782 -0.276674 H 4.486877 3.297721 -0.093594 H 6.055319 2.650007 0.454753 H 5.661489 2.674193 -1.279970 C 1.293524 -0.256717 0.620309 H 0.888543 0.719072 0.909627 O 1.073371 -1.204766 1.641451 C -5.501841 0.205811 0.417781 C -3.250980 0.530814 0.963103 C -2.839936 0.366506 -0.405570 C -3.837170 0.104987 -1.303173 H -3.625825 -0.048440 -2.355520 N -5.139006 0.031689 -0.931696 N -4.534265 0.452698 1.334002 O -6.713951 0.119412 0.721887 C -1.414256 0.442136 -0.846742 H -1.337728 0.461736 -1.937610 H -0.897969 1.314823 -0.432514 N -2.344249 0.790866 1.926327 H -2.653246 0.826628 2.888553 H -1.354716 0.690087 1.752392 C -6.196008 -0.251216 -1.910892 H -6.705173 -1.180594 -1.647766 H -6.922573 0.563374 -1.919250 H -5.743047 -0.348012 -2.897040 O -0.780949 -0.765545 -0.340701 O 0.656215 -0.668997 -0.607444 H 0.129666 -1.182905 1.867347 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_186.log 39 Optimized geometry from 1m5fC_1m5hpmC_186.log C 4.359248 1.126387 0.044784 C 2.027705 1.031833 -0.170520 C 2.069119 -0.370683 -0.498561 C 3.308919 -0.944456 -0.541177 H 3.440199 -1.994106 -0.780261 N 4.437739 -0.240695 -0.287624 N 3.145925 1.723447 0.089250 O 5.424409 1.740699 0.283632 N 0.866112 1.702430 -0.112505 H -0.001980 1.251783 -0.364610 H 0.874099 2.687912 0.111397 C 5.761222 -0.874564 -0.352530 H 6.271304 -0.764549 0.606107 H 5.629341 -1.932055 -0.578695 H 6.361790 -0.403799 -1.133494 C 0.862668 -1.233917 -0.731114 H 1.140543 -2.178383 -1.211420 O -0.096008 -0.548920 -1.506156 C -3.808779 1.371647 -0.071482 C -2.214833 0.342895 1.297186 C -2.503047 -0.955686 0.752452 C -3.455373 -0.991634 -0.227911 H -3.741091 -1.921059 -0.708686 N -4.097599 0.124663 -0.654141 N -2.862146 1.443304 0.895360 O -4.442002 2.376560 -0.471411 C -1.819093 -2.220298 1.178687 H -1.520162 -2.199097 2.231378 H -2.476264 -3.082747 1.029717 N -1.300219 0.496914 2.282606 H -0.582926 -0.204790 2.403318 H -1.036918 1.445519 2.517583 C -5.123869 0.061864 -1.701305 H -6.085761 0.387095 -1.299435 H -4.844745 0.712643 -2.532061 H -5.201128 -0.966738 -2.051475 O -0.677258 -2.581678 0.372010 O 0.354799 -1.549789 0.577936 H -0.849833 -1.143381 -1.649121 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_82.log 39 Optimized geometry from 1m5fC_1m5hpmC_82.log C 3.176512 1.489918 0.137514 C 2.916422 -0.815479 -0.159145 C 1.672245 -0.636065 -0.858197 C 1.283763 0.653526 -1.067167 H 0.373264 0.899703 -1.597787 N 2.013840 1.706853 -0.620047 N 3.622076 0.220867 0.307445 O 3.767078 2.483074 0.622985 N 3.432110 -2.046818 0.031761 H 4.256815 -2.137319 0.610281 H 2.863730 -2.870276 -0.110810 C 1.511280 3.079978 -0.750420 H 1.283450 3.485064 0.238700 H 2.263860 3.708459 -1.229339 H 0.605436 3.067722 -1.355757 C 0.829040 -1.798512 -1.322017 H 1.365585 -2.429648 -2.039215 O -0.361710 -1.425887 -1.969451 C -3.166730 1.352679 0.080818 C -1.249376 0.527852 1.135113 C -1.666061 -0.838006 0.947124 C -2.857142 -1.014074 0.297148 H -3.255294 -2.004367 0.105251 N -3.605027 0.032322 -0.133718 N -1.985383 1.560826 0.714768 O -3.887498 2.292187 -0.325895 C -0.907138 -2.011988 1.490695 H -0.782764 -1.925977 2.577266 H -1.421147 -2.951752 1.273011 N -0.097864 0.810291 1.786570 H 0.231133 1.767391 1.740973 H 0.620013 0.099819 1.848273 C -4.880642 -0.176705 -0.831901 H -4.824808 0.236032 -1.841167 H -5.080738 -1.246553 -0.885017 H -5.685723 0.319979 -0.287278 O 0.470254 -2.099238 1.060057 O 0.573847 -2.741379 -0.251354 H -0.939883 -0.957455 -1.342968 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_9.log 39 Optimized geometry from 1m5fC_1m5hpmC_9.log C -2.307329 0.510756 1.064159 C -0.020234 0.790301 1.473721 C 0.102543 1.767024 0.430007 C -1.035505 2.031758 -0.279093 H -1.043400 2.739705 -1.098220 N -2.220725 1.444358 0.015271 N -1.193486 0.229393 1.783489 O -3.415420 -0.023383 1.298161 N 1.052279 0.428011 2.221565 H 0.927928 -0.386402 2.810057 H 1.976029 0.527310 1.818321 C -3.426173 1.724323 -0.776870 H -3.169206 2.422492 -1.572887 H -3.809998 0.800546 -1.211491 H -4.196507 2.162321 -0.138641 C 1.394466 2.470339 0.101288 H 2.036596 2.579516 0.980889 O 1.108101 3.712201 -0.484417 C -0.760184 -2.550119 -0.238759 C 1.473204 -2.148151 0.322707 C 1.634190 -1.206163 -0.750714 C 0.525383 -0.988367 -1.520703 H 0.540112 -0.291366 -2.350700 N -0.649990 -1.624142 -1.292006 N 0.325180 -2.801921 0.531820 O -1.861071 -3.120854 -0.058866 C 2.897742 -0.445908 -1.010603 H 3.792578 -1.003571 -0.719120 H 2.995839 -0.190501 -2.069204 N 2.502170 -2.445610 1.146163 H 2.312780 -3.020357 1.956436 H 3.329884 -1.868375 1.171476 C -1.836509 -1.348681 -2.110279 H -2.691756 -1.172389 -1.459285 H -1.647802 -0.463832 -2.717586 H -2.053590 -2.202750 -2.757143 O 3.013547 0.774089 -0.235845 O 2.180210 1.771941 -0.911267 H 1.940028 4.202408 -0.578321 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_71.log 39 Optimized geometry from 1m5fC_1m5hpmC_71.log C 4.063453 1.632764 -0.263078 C 2.019521 0.885676 0.595375 C 2.341832 -0.488745 0.316587 C 3.563351 -0.712021 -0.253864 H 3.919164 -1.709330 -0.478790 N 4.414867 0.300905 -0.550682 N 2.862828 1.883873 0.311339 O 4.877855 2.539748 -0.550136 N 0.857374 1.219648 1.192651 H 0.631525 2.201803 1.281030 H 0.094128 0.561355 1.230770 C 5.730777 0.041263 -1.148911 H 5.841753 -1.031150 -1.306938 H 5.811098 0.562403 -2.104625 H 6.517020 0.397499 -0.480218 C 1.435763 -1.637648 0.708014 H 1.179370 -1.600269 1.772259 O 1.985722 -2.910970 0.488538 C -4.263042 1.087464 -0.785999 C -3.294337 -1.039017 -0.717222 C -2.560685 -0.728745 0.480020 C -2.716188 0.539468 0.960498 H -2.205610 0.875179 1.856861 N -3.530054 1.445702 0.357840 N -4.107962 -0.155509 -1.305985 O -5.031114 1.939315 -1.292291 C -1.731216 -1.734658 1.221916 H -1.243118 -1.275783 2.088029 H -2.338218 -2.579962 1.570281 N -3.197905 -2.264248 -1.274521 H -3.652882 -2.425816 -2.163199 H -2.444445 -2.882381 -1.006418 C -3.698108 2.800188 0.899137 H -3.446100 3.537323 0.134689 H -4.733334 2.951657 1.212351 H -3.034929 2.920960 1.755189 O -0.752776 -2.415367 0.408210 O 0.239520 -1.446183 -0.064876 H 2.110153 -3.044363 -0.466163 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_73.log 39 Optimized geometry from 1m5fC_1m5hpmC_73.log C 5.507884 -0.114156 -0.403247 C 3.327157 -0.877425 -0.780026 C 2.834915 -0.178041 0.378877 C 3.751016 0.548173 1.085017 H 3.469798 1.115559 1.965299 N 5.056233 0.597725 0.725918 N 4.619149 -0.834034 -1.129006 O 6.723992 -0.051322 -0.694257 N 2.500776 -1.594013 -1.561451 H 1.527207 -1.713652 -1.320713 H 2.879022 -2.093897 -2.354427 C 6.031310 1.382863 1.493539 H 6.798336 0.724105 1.905780 H 6.504440 2.120949 0.843407 H 5.511253 1.891689 2.304502 C 1.399455 -0.186452 0.810528 H 1.262318 0.349208 1.755468 O 0.929408 -1.512437 0.921928 C -5.613085 0.365129 0.182690 C -3.625293 1.301608 -0.616846 C -2.914136 0.061320 -0.457535 C -3.634601 -0.981586 0.054531 H -3.183973 -1.954160 0.219185 N -4.947901 -0.862275 0.370124 N -4.921037 1.423666 -0.304535 O -6.827893 0.432862 0.480763 C -1.475402 -0.111309 -0.821408 H -1.192294 -1.167104 -0.822885 H -1.238860 0.326299 -1.797662 N -3.004158 2.388815 -1.112812 H -3.511913 3.261275 -1.171071 H -2.002764 2.410839 -1.240216 C -5.714461 -1.999208 0.895372 H -6.531617 -2.242055 0.213179 H -5.049590 -2.857069 0.989890 H -6.128529 -1.746976 1.873302 O -0.711546 0.593373 0.193944 O 0.694658 0.532171 -0.219519 H 0.048226 -1.486861 1.327464 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_18.log 39 Optimized geometry from 1m5fC_1m5hpmC_18.log C -0.154746 2.602261 -0.010180 C 1.847374 1.589173 0.653681 C 1.732490 0.580601 -0.361051 C 0.648147 0.678471 -1.186589 H 0.473427 -0.037531 -1.979647 N -0.267175 1.668660 -1.057188 N 0.919316 2.542207 0.811612 O -1.050717 3.469294 0.112741 N 2.900766 1.623520 1.492572 H 2.935472 2.334389 2.210024 H 3.653504 0.954179 1.446160 C -1.431343 1.752525 -1.947721 H -1.443305 0.875412 -2.594259 H -2.344403 1.790594 -1.354072 H -1.367813 2.657309 -2.556991 C 2.750563 -0.514899 -0.561911 H 3.252658 -0.792377 0.367352 O 3.759349 -0.164020 -1.480433 C -2.641458 -0.195143 0.829387 C -0.575083 -1.116699 1.416343 C -0.563445 -1.973018 0.262119 C -1.630426 -1.849241 -0.580270 H -1.711335 -2.437467 -1.487503 N -2.663038 -1.005663 -0.317900 N -1.583845 -0.279024 1.674807 O -3.606876 0.577440 1.033605 C 0.482472 -3.020526 0.017522 H 0.476141 -3.774162 0.815764 H 0.312070 -3.527439 -0.937161 N 0.444928 -1.160117 2.304652 H 0.480782 -0.429394 3.004244 H 1.331695 -1.544876 2.004525 C -3.807954 -0.905063 -1.231662 H -3.920060 0.120521 -1.585862 H -3.635544 -1.567665 -2.079414 H -4.722560 -1.203532 -0.714405 O 1.845354 -2.565401 0.092788 O 2.136715 -1.723798 -1.071813 H 3.362448 0.336179 -2.211738 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_159.log 39 Optimized geometry from 1m5fC_1m5hpmC_159.log C -4.348660 1.291733 -0.217090 C -2.639427 0.058292 -1.230447 C -2.481492 -0.771827 -0.068282 C -3.292127 -0.487417 0.994390 H -3.244597 -1.054583 1.915362 N -4.209320 0.508312 0.945659 N -3.549313 1.038298 -1.280787 O -5.212299 2.198172 -0.221782 N -1.885312 -0.134048 -2.329760 H -1.989404 0.497306 -3.112351 H -1.118304 -0.789556 -2.344523 C -5.093587 0.786730 2.084464 H -4.858735 0.091604 2.889480 H -4.942594 1.811425 2.429160 H -6.135187 0.660357 1.783048 C -1.459775 -1.870704 -0.002570 H -1.336675 -2.388834 -0.959941 O -1.788555 -2.792469 1.008250 C 4.398873 1.458507 0.413711 C 2.267634 0.885896 -0.368414 C 2.624915 -0.502470 -0.495088 C 3.903083 -0.820420 -0.126921 H 4.272170 -1.838537 -0.185972 N 4.781821 0.108248 0.325639 N 3.139554 1.809217 0.058146 O 5.242554 2.289535 0.825863 C 1.707339 -1.579339 -0.999245 H 1.079982 -1.243018 -1.830640 H 2.290395 -2.442136 -1.335666 N 1.036976 1.320736 -0.713805 H 0.272616 0.663013 -0.788780 H 0.804500 2.284402 -0.511936 C 6.146166 -0.262028 0.720783 H 6.310406 -0.012446 1.770983 H 6.273440 -1.334512 0.576718 H 6.870746 0.278230 0.108256 O 0.862296 -2.156822 0.023109 O -0.221370 -1.200495 0.291665 H -1.208258 -3.563146 0.912574 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_149.log 39 Optimized geometry from 1m5fC_1m5hpmC_149.log C -1.597438 2.425777 -0.211659 C -2.648320 0.466020 -0.941718 C -2.346859 -0.215689 0.285608 C -1.619436 0.491576 1.199686 H -1.311451 0.051708 2.139669 N -1.255655 1.779900 0.990102 N -2.298681 1.741907 -1.147781 O -1.237400 3.614994 -0.372014 N -3.314566 -0.151623 -1.940476 H -3.435045 -1.154058 -1.950214 H -3.411884 0.335834 -2.821364 C -0.436878 2.507395 1.968372 H -0.243469 1.853500 2.818058 H 0.508452 2.805688 1.512400 H -0.967684 3.399687 2.306118 C -2.722007 -1.657974 0.541774 H -3.712128 -1.893682 0.128473 O -2.667046 -2.009350 1.912326 C 3.660038 0.333575 0.090836 C 2.572124 -1.729201 -0.098804 C 1.390498 -1.116466 -0.641717 C 1.422207 0.245436 -0.756956 H 0.579513 0.799723 -1.152820 N 2.509768 0.974711 -0.407372 N 3.652265 -1.013479 0.238636 O 4.652748 1.039347 0.384321 C 0.166709 -1.873441 -1.047580 H -0.502096 -1.231201 -1.622011 H 0.391975 -2.768017 -1.639105 N 2.637989 -3.063856 0.071793 H 1.826634 -3.651934 -0.050116 H 3.462467 -3.468540 0.494408 C 2.525633 2.435795 -0.554522 H 3.287021 2.727598 -1.281070 H 1.544837 2.765332 -0.896188 H 2.753366 2.900332 0.406148 O -0.500663 -2.279669 0.180776 O -1.892695 -2.582255 -0.158325 H -3.325505 -1.486255 2.396689 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_166.log 39 Optimized geometry from 1m5fC_1m5hpmC_166.log C 3.484258 -1.770436 -0.079630 C 1.454299 -0.728113 -0.590832 C 2.039742 0.582157 -0.480735 C 3.371764 0.622746 -0.185535 H 3.919159 1.553954 -0.112070 N 4.095024 -0.507110 0.015631 N 2.167809 -1.842272 -0.394462 O 4.184740 -2.786919 0.131670 N 0.159464 -0.879152 -0.939626 H -0.482462 -0.101451 -0.881351 H -0.243664 -1.806043 -0.892748 C 5.527820 -0.446571 0.331581 H 5.835412 0.598148 0.360681 H 5.713689 -0.910698 1.302112 H 6.099017 -0.975296 -0.433922 C 1.232687 1.834775 -0.741260 H 0.703653 1.774324 -1.698091 O 1.979712 3.026161 -0.794822 C -3.435364 -1.585893 0.233482 C -2.082286 -0.084417 1.413125 C -2.450411 1.009338 0.553205 C -3.298565 0.697152 -0.474190 H -3.625837 1.448093 -1.185100 N -3.777602 -0.556530 -0.663901 N -2.588672 -1.314477 1.255138 O -3.932157 -2.721550 0.050001 C -1.953436 2.418527 0.708044 H -2.703916 3.133968 0.358231 H -1.712742 2.663487 1.747283 N -1.229488 0.093110 2.444229 H -0.918577 -0.726071 2.949261 H -0.647060 0.916221 2.497314 C -4.685967 -0.870116 -1.774583 H -5.651235 -1.200754 -1.385956 H -4.821106 0.025799 -2.379496 H -4.256415 -1.664084 -2.388074 O -0.827247 2.745278 -0.129763 O 0.273261 1.865944 0.313276 H 2.352622 3.209196 0.083930 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_20.log 39 Optimized geometry from 1m5fC_1m5hpmC_20.log C -1.294237 2.130107 0.177485 C 0.819845 1.682033 1.078542 C 1.328529 1.230997 -0.189291 C 0.438831 1.258803 -1.226493 H 0.705817 0.946123 -2.228743 N -0.833580 1.699902 -1.079846 N -0.435295 2.122649 1.223721 O -2.481527 2.513660 0.279053 N 1.602257 1.730643 2.181266 H 1.146185 1.960708 3.054796 H 2.426378 1.150099 2.243767 C -1.780246 1.680934 -2.202987 H -1.262345 1.316146 -3.089218 H -2.618098 1.022160 -1.968391 H -2.155499 2.689624 -2.385998 C 2.758117 0.775393 -0.395346 H 3.435559 1.313525 0.273070 O 3.260849 0.963534 -1.690834 C -2.243965 -1.440071 -0.417216 C -0.002019 -1.997148 -0.787241 C 0.329877 -1.824298 0.601312 C -0.692496 -1.402152 1.405383 H -0.539571 -1.211966 2.462188 N -1.950100 -1.207741 0.937891 N -1.248902 -1.839272 -1.246218 O -3.421588 -1.268150 -0.808223 C 1.686677 -2.080649 1.189808 H 1.601691 -2.314349 2.255182 H 2.200171 -2.912035 0.696213 N 0.939088 -2.368738 -1.686502 H 0.673353 -2.347594 -2.662891 H 1.910617 -2.176651 -1.479310 C -3.016195 -0.691028 1.805018 H -3.377668 0.261620 1.413925 H -3.843443 -1.402415 1.843773 H -2.611118 -0.544872 2.806006 O 2.573700 -0.939269 1.210209 O 2.948133 -0.653463 -0.172530 H 2.760846 0.419750 -2.321809 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_165.log 39 Optimized geometry from 1m5fC_1m5hpmC_165.log C 5.456777 0.133904 -0.338322 C 3.658459 -1.125701 0.473602 C 2.778906 0.013523 0.424829 C 3.322044 1.179276 -0.035326 H 2.737067 2.088877 -0.111960 N 4.619375 1.264734 -0.415653 N 4.941926 -1.038052 0.103803 O 6.654362 0.259141 -0.681235 N 3.214934 -2.327562 0.883267 H 2.292873 -2.427835 1.283806 H 3.871621 -3.091985 0.963387 C 5.194257 2.531553 -0.886292 H 6.003487 2.840760 -0.221738 H 5.588930 2.408490 -1.896502 H 4.411918 3.289977 -0.888708 C 1.334646 -0.022766 0.825453 H 0.894091 0.979776 0.814626 O 1.195118 -0.609237 2.102139 C -5.600686 0.050041 -0.066174 C -3.682323 -1.033056 -0.847691 C -2.848921 0.092801 -0.521644 C -3.476091 1.151599 0.072711 H -2.930508 2.039708 0.371820 N -4.811688 1.155034 0.307978 N -5.002375 -1.028802 -0.627222 O -6.834420 0.105719 0.142937 C -1.382565 0.130822 -0.804888 H -1.146856 -0.208446 -1.819358 H -0.982094 1.138018 -0.658474 N -3.149270 -2.134047 -1.412696 H -2.148803 -2.265576 -1.455345 H -3.740708 -2.938225 -1.573944 C -5.471910 2.303629 0.942114 H -5.968387 1.984589 1.860476 H -4.718316 3.054592 1.176524 H -6.214507 2.729753 0.264724 O -0.760460 -0.782284 0.139158 O 0.670606 -0.818289 -0.175092 H 0.262682 -0.535758 2.360841 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_66.log 39 Optimized geometry from 1m5fC_1m5hpmC_66.log C 5.372964 0.605437 -0.488600 C 3.100472 1.160007 -0.447286 C 2.796393 0.058738 0.424802 C 3.841760 -0.758090 0.753182 H 3.713904 -1.624907 1.388510 N 5.101018 -0.518668 0.314193 N 4.348857 1.411307 -0.857638 O 6.557343 0.814091 -0.838346 N 2.137438 2.005489 -0.866986 H 1.158483 1.783311 -0.761586 H 2.387702 2.720420 -1.537328 C 6.206346 -1.425511 0.650527 H 5.808902 -2.257923 1.229841 H 6.664115 -1.802292 -0.265975 H 6.961398 -0.895864 1.234979 C 1.405959 -0.204121 0.932396 H 0.902207 0.714304 1.256623 O 1.431166 -1.143261 1.977981 C -5.611356 -0.215173 -0.076115 C -3.586136 -0.943994 -0.988638 C -2.856261 0.124849 -0.360710 C -3.589339 0.973736 0.420287 H -3.129896 1.806630 0.940924 N -4.930114 0.833483 0.571799 N -4.907902 -1.086584 -0.839603 O -6.850754 -0.306223 0.082110 C -1.387838 0.326046 -0.550712 H -1.096275 0.280386 -1.605787 H -1.066161 1.282969 -0.127591 N -2.951591 -1.834434 -1.776166 H -3.475219 -2.614955 -2.149432 H -1.943235 -1.887441 -1.792673 C -5.709653 1.776658 1.384841 H -6.215463 1.243741 2.192189 H -5.033266 2.520212 1.805018 H -6.457548 2.271054 0.761638 O -0.730464 -0.763552 0.149671 O 0.690936 -0.716703 -0.208343 H 0.550743 -1.160110 2.383029 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_192.log 39 Optimized geometry from 1m5fC_1m5hpmC_192.log C 5.517629 0.017258 -0.368687 C 3.387654 -0.828775 -0.848050 C 2.840404 -0.255005 0.354161 C 3.707013 0.450712 1.138515 H 3.383465 0.927517 2.057026 N 5.014073 0.594317 0.813547 N 4.679621 -0.684521 -1.169372 O 6.731032 0.175285 -0.634477 N 2.611712 -1.521281 -1.700582 H 1.652825 -1.739400 -1.468511 H 3.032601 -1.951440 -2.512861 C 5.929429 1.362781 1.666932 H 5.384690 1.695733 2.549927 H 6.769576 0.735525 1.969962 H 6.308967 2.229007 1.120974 C 1.398625 -0.363808 0.752764 H 1.225789 0.051922 1.750889 O 0.979350 -1.710582 0.699302 C -5.615984 0.429576 0.188331 C -3.605141 1.296798 -0.631775 C -2.929046 0.039061 -0.456668 C -3.675255 -0.972410 0.081840 H -3.250983 -1.953460 0.265497 N -4.982210 -0.809637 0.403668 N -4.896694 1.458805 -0.320481 O -6.828810 0.534753 0.483856 C -1.495068 -0.177631 -0.815313 H -1.249211 -1.242439 -0.840858 H -1.234906 0.274488 -1.778340 N -2.957258 2.361437 -1.142216 H -3.443482 3.245638 -1.206786 H -1.956168 2.358081 -1.273139 C -5.775844 -1.909994 0.965501 H -6.178340 -1.615872 1.936615 H -6.601845 -2.152627 0.294027 H -5.132512 -2.781141 1.084355 O -0.718199 0.476159 0.224752 O 0.686071 0.445640 -0.200289 H 0.102777 -1.776796 1.108805 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_48.log 39 Optimized geometry from 1m5fC_1m5hpmC_48.log C 1.625857 1.792067 0.745091 C -0.502338 1.053680 1.382196 C -1.087103 1.526539 0.153495 C -0.229379 2.104803 -0.737186 H -0.571474 2.474075 -1.697499 N 1.092682 2.251651 -0.474643 N 0.800528 1.210308 1.647037 O 2.850108 1.952391 0.956081 N -1.251666 0.453724 2.322653 H -2.237668 0.289303 2.179846 H -0.801252 0.075572 3.144770 C 2.003978 2.855523 -1.454934 H 2.468720 3.748188 -1.031318 H 2.783151 2.140920 -1.724973 H 1.432095 3.128058 -2.341658 C -2.528256 1.344389 -0.229789 H -2.746230 1.904195 -1.146935 O -3.449711 1.664317 0.794120 C 1.828267 -1.975747 0.531108 C -0.478312 -2.322830 0.353947 C -0.522830 -1.742285 -0.958678 C 0.666775 -1.266941 -1.437566 H 0.735577 -0.791222 -2.409634 N 1.823024 -1.369270 -0.738462 N 0.666206 -2.453447 1.035895 O 2.917420 -2.055952 1.145996 C -1.763642 -1.630505 -1.796685 H -1.529437 -1.778391 -2.855579 H -2.523982 -2.364649 -1.515301 N -1.594676 -2.816310 0.939211 H -1.527709 -3.076197 1.914866 H -2.505240 -2.523385 0.613945 C 3.076258 -0.791892 -1.243731 H 3.449465 -0.049057 -0.537960 H 3.825661 -1.576360 -1.368069 H 2.880620 -0.319599 -2.205862 O -2.360437 -0.318155 -1.820128 O -2.864701 -0.040583 -0.477202 H -3.162058 2.484995 1.224976 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_47.log 39 Optimized geometry from 1m5fC_1m5hpmC_47.log C -0.371898 2.354640 0.577253 C 1.686720 1.300370 0.917655 C 1.738367 0.842234 -0.443298 C 0.672298 1.174874 -1.229172 H 0.605914 0.865262 -2.263761 N -0.359404 1.917242 -0.759091 N 0.671701 2.037749 1.380233 O -1.348455 3.031662 0.973691 N 2.686294 1.023639 1.784850 H 2.550741 1.271499 2.756264 H 3.350815 0.289268 1.585024 C -1.507850 2.248942 -1.611152 H -1.361215 1.789584 -2.587763 H -2.425543 1.871706 -1.157454 H -1.584859 3.332520 -1.724014 C 2.901317 0.046990 -0.969763 H 3.855931 0.528270 -0.710965 O 2.775703 -0.129197 -2.354137 C -2.827264 -0.701113 0.184480 C -1.048601 -1.227662 1.609907 C -0.236807 -1.692654 0.521599 C -0.817837 -1.650054 -0.711147 H -0.290463 -1.970948 -1.600957 N -2.084623 -1.191031 -0.899447 N -2.285992 -0.749382 1.425019 O -3.977503 -0.247724 -0.034214 C 1.171405 -2.208492 0.710153 H 1.696660 -1.668956 1.501214 H 1.170887 -3.273419 0.971918 N -0.600357 -1.278687 2.882413 H 0.346854 -1.545567 3.105328 H -1.156909 -0.854285 3.611867 C -2.679716 -1.135738 -2.239648 H -2.983465 -0.114682 -2.472636 H -1.939674 -1.472212 -2.965036 H -3.556685 -1.785907 -2.283978 O 1.941494 -2.091094 -0.508423 O 3.088592 -1.213291 -0.286153 H 3.608230 -0.495713 -2.690211 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_63.log 39 Optimized geometry from 1m5fC_1m5hpmC_63.log C -4.304424 0.939457 -0.876892 C -2.903590 -0.913738 -1.142259 C -2.306602 -0.708157 0.147955 C -2.736715 0.382142 0.848674 H -2.338768 0.626514 1.824931 N -3.696176 1.207725 0.364284 N -3.873806 -0.118112 -1.606581 O -5.220617 1.699636 -1.265219 N -2.522853 -1.943158 -1.924609 H -1.683519 -2.468265 -1.725330 H -2.918061 -2.015370 -2.852676 C -4.165506 2.365328 1.137861 H -3.568258 2.444632 2.045534 H -4.054794 3.275191 0.545653 H -5.217742 2.236228 1.399715 C -1.258021 -1.634549 0.700341 H -1.520001 -2.690143 0.570166 O -1.022819 -1.356053 2.060297 C 3.947340 1.620075 -0.299429 C 2.208289 0.622363 0.914698 C 2.610366 -0.698761 0.507066 C 3.694006 -0.760045 -0.324153 H 4.080194 -1.708827 -0.680047 N 4.352309 0.348757 -0.745672 N 2.871637 1.717642 0.516784 O 4.602796 2.620301 -0.677132 C 1.943375 -1.962227 0.961828 H 2.644089 -2.801954 0.923961 H 1.564800 -1.875187 1.983110 N 1.169222 0.816678 1.753266 H 0.891811 1.772892 1.931481 H 0.476346 0.093508 1.915584 C 5.532583 0.250729 -1.613420 H 5.372889 0.831852 -2.523377 H 6.411658 0.636898 -1.093111 H 5.690300 -0.796010 -1.871700 O 0.881464 -2.433689 0.088251 O -0.095431 -1.359572 -0.100417 H -0.663017 -2.149363 2.483942 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_114.log 39 Optimized geometry from 1m5fC_1m5hpmC_114.log C -0.671216 2.253276 0.767969 C 0.547655 0.425149 1.572988 C 1.616567 0.662496 0.645957 C 1.447927 1.717957 -0.207801 H 2.189913 1.969756 -0.954574 N 0.353927 2.512317 -0.161610 N -0.523669 1.223208 1.635146 O -1.678574 2.995831 0.764381 N 0.600492 -0.597641 2.463537 H 1.168261 -1.403621 2.234786 H -0.261762 -0.802977 2.953433 C 0.170742 3.608681 -1.121321 H 0.035582 4.550908 -0.587244 H 1.055833 3.669188 -1.754103 H -0.709733 3.417682 -1.738089 C 2.849766 -0.197176 0.554518 H 3.100538 -0.661528 1.513363 O 3.916470 0.560850 0.052959 C -2.569357 -0.304964 -0.724947 C -0.442717 -0.800225 -1.564886 C -0.278764 -1.902930 -0.658228 C -1.319470 -2.122694 0.202823 H -1.292243 -2.927565 0.929340 N -2.438365 -1.359614 0.196921 N -1.562395 -0.069615 -1.600599 O -3.622943 0.371940 -0.709212 C 0.920051 -2.804118 -0.615248 H 0.649169 -3.769788 -0.177889 H 1.342342 -2.985465 -1.608479 N 0.527421 -0.485657 -2.458732 H 0.429229 0.405816 -2.929395 H 1.477593 -0.762521 -2.243802 C -3.539771 -1.611093 1.134150 H -3.719872 -0.720651 1.739301 H -4.448224 -1.860410 0.581870 H -3.263831 -2.443346 1.781063 O 1.983022 -2.368684 0.263692 O 2.705498 -1.287369 -0.411080 H 4.729057 0.036826 0.136014 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_160.log 39 Optimized geometry from 1m5fC_1m5hpmC_160.log C 3.861568 -1.484480 0.362641 C 1.610277 -0.858423 0.262786 C 1.941177 0.440562 -0.255973 C 3.272957 0.713825 -0.393011 H 3.624600 1.665723 -0.768622 N 4.225739 -0.199629 -0.084356 N 2.549262 -1.770231 0.538586 O 4.770058 -2.316586 0.587860 N 0.326138 -1.218578 0.460889 H -0.406243 -0.523103 0.484069 H 0.140848 -2.105520 0.910067 C 5.653755 0.105094 -0.244641 H 6.166487 -0.018238 0.711174 H 6.098461 -0.570600 -0.977985 H 5.756843 1.134638 -0.585666 C 0.888622 1.435401 -0.664937 H 0.106476 0.974427 -1.277561 O 1.472283 2.514482 -1.352344 C -3.472530 -1.552524 -0.386957 C -3.015807 -0.110952 1.401325 C -2.546763 0.923967 0.521172 C -2.635309 0.648219 -0.814558 H -2.323220 1.369575 -1.560386 N -3.088847 -0.541032 -1.284675 N -3.447656 -1.293783 0.941374 O -3.836942 -2.658305 -0.853578 C -1.989700 2.249043 0.987091 H -2.711098 3.064019 0.855757 H -1.695383 2.228158 2.040161 N -3.043734 0.064753 2.737231 H -3.353100 -0.694997 3.327544 H -2.734047 0.916488 3.179178 C -3.112013 -0.830145 -2.724118 H -4.120532 -1.112362 -3.031412 H -2.802153 0.063833 -3.264572 H -2.427081 -1.650210 -2.950115 O -0.874596 2.704145 0.208286 O 0.284876 1.868980 0.567650 H 0.769997 2.988415 -1.822887 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_106.log 39 Optimized geometry from 1m5fC_1m5hpmC_106.log C 5.514234 0.613237 -0.035744 C 3.335087 1.295245 0.469581 C 2.823921 -0.037350 0.295316 C 3.735209 -0.995052 -0.046645 H 3.452294 -2.030746 -0.181269 N 5.048627 -0.702373 -0.215500 N 4.631264 1.582952 0.304951 O 6.735974 0.839040 -0.196634 N 2.521808 2.303962 0.844871 H 2.905336 3.238871 0.886868 H 1.518421 2.207384 0.777680 C 6.023292 -1.748839 -0.551324 H 5.499080 -2.699290 -0.646777 H 6.517589 -1.506075 -1.493858 H 6.774117 -1.819950 0.238306 C 1.379754 -0.375608 0.555299 H 1.064182 -0.046590 1.553072 O 1.151877 -1.753887 0.401958 C -5.562911 -0.351782 0.353655 C -3.424163 -1.213988 -0.038297 C -2.974680 0.022362 -0.622262 C -3.897020 1.030235 -0.674833 H -3.653030 2.000924 -1.092391 N -5.164892 0.871255 -0.220404 N -4.671107 -1.368377 0.423694 O -6.736332 -0.453425 0.780457 C -1.582401 0.231129 -1.124623 H -1.211544 -0.621993 -1.702167 H -1.516681 1.134043 -1.739746 N -2.600491 -2.273951 0.054313 H -2.941925 -3.131144 0.467294 H -1.630980 -2.225960 -0.221295 C -6.142892 1.964358 -0.290026 H -6.448464 2.256354 0.716834 H -5.682412 2.813106 -0.794388 H -7.021139 1.638518 -0.850156 O -0.757449 0.388805 0.055607 O 0.641331 0.390332 -0.406966 H 0.370916 -1.992339 0.922558 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_56.log 39 Optimized geometry from 1m5fC_1m5hpmC_56.log C 5.365306 0.673335 -0.425805 C 3.074986 1.148019 -0.351634 C 2.799079 -0.040046 0.412055 C 3.876287 -0.827676 0.704274 H 3.785074 -1.738540 1.282570 N 5.131069 -0.507172 0.303227 N 4.315457 1.471678 -0.734816 O 6.540931 0.940862 -0.765141 N 2.089641 2.004197 -0.688092 H 2.317300 2.791583 -1.280740 H 1.118021 1.747630 -0.599675 C 6.270495 -1.386453 0.595549 H 6.739214 -1.703478 -0.338082 H 7.006456 -0.854851 1.202025 H 5.908401 -2.259447 1.137348 C 1.408246 -0.384013 0.899908 H 0.940839 0.463435 1.412129 O 1.348706 -1.458325 1.803328 C -5.615796 -0.188986 -0.129011 C -3.581434 -0.685609 -1.167684 C -2.862325 0.219116 -0.311342 C -3.603654 0.863375 0.638997 H -3.151350 1.556025 1.339934 N -4.942987 0.682072 0.749274 N -4.904463 -0.858508 -1.068584 O -6.855336 -0.317758 -0.001902 C -1.392543 0.454231 -0.435456 H -1.087602 0.620038 -1.474703 H -1.076462 1.304632 0.177455 N -2.934215 -1.378144 -2.125735 H -1.925368 -1.419356 -2.147132 H -3.447708 -2.060709 -2.667126 C -5.725254 1.381883 1.776601 H -6.226087 0.654763 2.418489 H -5.048792 1.992172 2.374356 H -6.476097 2.018466 1.304461 O -0.750170 -0.758612 0.041803 O 0.672903 -0.668475 -0.299635 H 1.606031 -2.275809 1.345435 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_33.log 39 Optimized geometry from 1m5fC_1m5hpmC_33.log C -5.500179 0.421436 -0.042859 C -3.390751 1.240723 -0.633226 C -2.749301 0.017815 -0.233125 C -3.563356 -0.957958 0.264821 H -3.172812 -1.915959 0.583936 N -4.904401 -0.785364 0.367753 N -4.713396 1.411341 -0.531121 O -6.742982 0.537416 0.063298 N -2.674685 2.257333 -1.156013 H -1.668276 2.277846 -1.071358 H -3.149720 3.127965 -1.354077 C -5.771717 -1.851612 0.885022 H -5.152953 -2.707258 1.153548 H -6.310175 -1.498291 1.766409 H -6.493041 -2.145569 0.120069 C -1.267035 -0.207423 -0.413192 H -0.952685 0.007867 -1.442735 O -0.843338 -1.506889 -0.045154 C 5.458673 -0.489702 -0.435403 C 3.189180 -1.033510 -0.277720 C 2.930006 0.084092 0.592469 C 3.993932 0.898506 0.859467 H 3.894654 1.778246 1.485490 N 5.233363 0.643833 0.368852 N 4.414924 -1.293771 -0.751410 O 6.625696 -0.709175 -0.836809 C 1.578067 0.358443 1.163322 H 1.115844 -0.543279 1.574907 H 1.618637 1.130294 1.937851 N 2.194053 -1.865912 -0.633008 H 2.399482 -2.631153 -1.261116 H 1.223463 -1.673670 -0.406480 C 6.362987 1.536324 0.656365 H 6.790932 1.901665 -0.279075 H 6.000096 2.378432 1.244566 H 7.132405 1.000246 1.215858 O 0.764236 0.824571 0.052886 O -0.643453 0.722855 0.458539 H -1.029164 -2.112636 -0.780888 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_87.log 39 Optimized geometry from 1m5fC_1m5hpmC_87.log C -3.177228 -1.041225 0.207131 C -1.733000 0.095631 1.652844 C -1.250869 0.937900 0.593430 C -1.812583 0.742157 -0.634244 H -1.526958 1.326601 -1.497229 N -2.761232 -0.205476 -0.843611 N -2.653060 -0.852010 1.442911 O -4.028431 -1.928142 -0.036287 N -1.238631 0.214565 2.903732 H -0.727372 1.044709 3.170245 H -1.665138 -0.331897 3.640416 C -3.309275 -0.439235 -2.185489 H -3.058316 -1.448515 -2.518442 H -4.394961 -0.328124 -2.168089 H -2.879855 0.290237 -2.871295 C -0.120969 1.907276 0.829314 H 0.749856 1.390217 1.242100 O -0.549775 2.913384 1.729067 C 1.820218 -2.179000 -0.090785 C 1.282848 -0.452295 -1.577271 C 2.205784 0.452489 -0.947372 C 2.909347 -0.057954 0.109304 H 3.624225 0.548648 0.654678 N 2.746542 -1.330008 0.543653 N 1.119339 -1.711275 -1.151074 O 1.683549 -3.342873 0.352265 C 2.362100 1.905846 -1.295328 H 3.401339 2.230432 -1.182664 H 2.040872 2.139938 -2.313186 N 0.567956 -0.088178 -2.667134 H -0.190824 -0.696085 -2.948982 H 0.467368 0.888021 -2.905729 C 3.499038 -1.850533 1.692136 H 4.069568 -2.732030 1.394054 H 4.180518 -1.077316 2.045555 H 2.809531 -2.125853 2.492680 O 1.679573 2.792918 -0.371559 O 0.258367 2.466033 -0.429910 H 0.235022 3.350789 2.095906 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_62.log 39 Optimized geometry from 1m5fC_1m5hpmC_62.log C 5.373461 0.725574 0.246861 C 3.086049 1.040630 0.619838 C 2.758845 -0.227548 0.023191 C 3.813097 -0.955288 -0.451789 H 3.685009 -1.931355 -0.902968 N 5.090388 -0.508684 -0.365622 N 4.348196 1.472347 0.721278 O 6.569085 1.089151 0.327846 N 2.126154 1.836262 1.132990 H 2.392932 2.751126 1.471951 H 1.151924 1.680011 0.923345 C 6.211785 -1.299584 -0.887930 H 5.818631 -2.208080 -1.342672 H 6.751804 -0.720339 -1.639271 H 6.894778 -1.559027 -0.076678 C 1.341791 -0.756788 -0.026382 H 0.865620 -0.711461 0.959064 O 1.223764 -2.092130 -0.444670 C -5.526542 -0.388124 0.296875 C -3.277996 -0.727080 0.839258 C -2.861141 0.390133 0.034897 C -3.850782 1.043661 -0.644468 H -3.633866 1.885752 -1.292373 N -5.153608 0.683662 -0.536731 N -4.564298 -1.074662 0.960272 O -6.743131 -0.672475 0.387995 C -1.436543 0.825993 -0.074416 H -1.354239 1.799491 -0.565254 H -0.953226 0.869134 0.908316 N -2.373288 -1.454364 1.524521 H -1.383865 -1.363158 1.340752 H -2.689561 -2.276728 2.020810 C -6.205004 1.388232 -1.282155 H -6.714544 0.693000 -1.952107 H -6.932226 1.812163 -0.586923 H -5.745637 2.187076 -1.863468 O -0.772592 -0.182993 -0.881177 O 0.657484 0.135123 -0.920792 H 1.492669 -2.161804 -1.375754 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_175.log 39 Optimized geometry from 1m5fC_1m5hpmC_175.log C -5.534181 0.428029 -0.045608 C -3.389350 1.093018 -0.700082 C -2.832765 -0.186778 -0.354515 C -3.700428 -1.102934 0.167451 H -3.379395 -2.094665 0.458257 N -5.016896 -0.824638 0.334524 N -4.691140 1.361059 -0.549506 O -6.760733 0.635258 0.102252 N -2.617060 2.068358 -1.221141 H -1.609473 2.010288 -1.178423 H -3.032147 2.978165 -1.372819 C -5.940257 -1.821021 0.893177 H -6.414892 -1.422930 1.791976 H -6.712230 -2.063782 0.160380 H -5.376248 -2.718365 1.145526 C -1.380994 -0.507817 -0.582066 H -1.061967 -0.259965 -1.601551 O -1.120074 -1.861463 -0.307189 C 5.628904 0.263835 -0.145846 C 3.638040 1.203373 0.644387 C 2.948782 -0.056784 0.562607 C 3.681173 -1.111597 0.093592 H 3.246240 -2.099297 -0.012473 N 4.986309 -0.985169 -0.251313 N 4.925240 1.332837 0.300085 O 6.835919 0.338982 -0.472641 C 1.517116 -0.237421 0.949388 H 1.262475 -1.297391 1.030458 H 1.273027 0.263159 1.892645 N 3.005918 2.303972 1.094024 H 2.010728 2.310514 1.264094 H 3.500170 3.185847 1.108560 C 5.759991 -2.132134 -0.743501 H 6.148788 -1.917924 -1.740618 H 6.595548 -2.334165 -0.070376 H 5.107240 -3.003474 -0.785553 O 0.734977 0.371452 -0.112926 O -0.668638 0.361010 0.316419 H -0.252236 -2.083469 -0.678029 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_183.log 39 Optimized geometry from 1m5fC_1m5hpmC_183.log C -3.808049 1.365411 -1.042516 C -3.113755 -0.847778 -0.742152 C -2.516178 -0.543554 0.528911 C -2.592749 0.757275 0.933353 H -2.174538 1.089018 1.874344 N -3.203386 1.706935 0.178987 N -3.735816 0.083338 -1.474528 O -4.390564 2.265805 -1.691713 N -3.094068 -2.105727 -1.232158 H -2.456286 -2.789775 -0.849130 H -3.443497 -2.257977 -2.168967 C -3.282202 3.102140 0.630091 H -2.738683 3.196931 1.569513 H -2.835566 3.758251 -0.119298 H -4.325678 3.387724 0.778912 C -1.878648 -1.609678 1.382150 H -2.589397 -2.419416 1.602701 O -1.375539 -1.035152 2.558430 C 4.381095 0.899488 -0.723024 C 3.012319 -0.980353 -0.965284 C 2.393092 -0.761026 0.313970 C 2.806729 0.348765 0.996858 H 2.389273 0.606648 1.963735 N 3.765943 1.176078 0.513000 N 3.972532 -0.176742 -1.438236 O 5.284951 1.670279 -1.120645 C 1.358160 -1.668546 0.896174 H 1.621658 -2.726151 0.783320 H 1.195171 -1.448270 1.953723 N 2.653748 -2.030060 -1.728886 H 3.064026 -2.130079 -2.647519 H 1.847974 -2.593795 -1.499739 C 4.212259 2.353286 1.269614 H 3.617915 2.430020 2.179449 H 5.268355 2.252287 1.527871 H 4.077487 3.253256 0.667071 O 0.132191 -1.415148 0.159863 O -0.869885 -2.351614 0.672941 H -1.112563 -1.751355 3.156875 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_189.log 39 Optimized geometry from 1m5fC_1m5hpmC_189.log C -3.221839 1.645448 -0.638671 C -2.680638 -0.577539 -1.118597 C -2.416659 -0.867440 0.263956 C -2.579716 0.168802 1.137258 H -2.400855 0.049922 2.198387 N -2.977770 1.399043 0.724220 N -3.077059 0.632427 -1.527084 O -3.569454 2.798767 -0.983516 N -2.561285 -1.537884 -2.062112 H -2.639984 -1.257297 -3.031199 H -2.026396 -2.373326 -1.868169 C -3.105007 2.517637 1.668049 H -4.121496 2.914292 1.637191 H -2.882627 2.157162 2.671746 H -2.403611 3.310071 1.398875 C -2.016041 -2.248553 0.729599 H -2.726343 -3.002045 0.359769 O -1.881883 -2.342668 2.134004 C 4.118021 1.246688 0.163569 C 1.833373 0.924218 -0.224968 C 2.019846 -0.480474 -0.478662 C 3.303265 -0.941636 -0.371846 H 3.543216 -1.986409 -0.535610 N 4.341147 -0.125396 -0.067380 N 2.857960 1.734061 0.072188 O 5.102929 1.966379 0.448544 C 0.906275 -1.421626 -0.809026 H 0.166042 -0.976957 -1.480644 H 1.292150 -2.339779 -1.261651 N 0.612538 1.485170 -0.294544 H -0.219677 0.934219 -0.437516 H 0.504149 2.464503 -0.069571 C 5.712305 -0.639319 0.044905 H 6.359112 -0.133199 -0.674253 H 6.092111 -0.462179 1.052976 H 5.704145 -1.709601 -0.159324 O 0.268447 -1.748364 0.453823 O -0.805518 -2.704457 0.141821 H -2.763934 -2.415826 2.531161 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_203.log 39 Optimized geometry from 1m5fC_1m5hpmC_203.log C 5.523746 -0.027400 -0.022970 C 3.636626 1.338409 -0.236216 C 2.747977 0.207400 -0.189461 C 3.338208 -1.016290 -0.048611 H 2.765301 -1.933284 -0.007095 N 4.685552 -1.154046 0.042572 N 4.964741 1.198897 -0.163683 O 6.762038 -0.200080 0.059083 N 3.155636 2.590938 -0.383468 H 2.176920 2.783807 -0.220679 H 3.807026 3.361785 -0.314570 C 5.303822 -2.477531 0.193527 H 5.977814 -2.669117 -0.643753 H 5.872501 -2.517863 1.124699 H 4.517339 -3.231279 0.210874 C 1.252886 0.394240 -0.319713 H 0.989318 0.864395 -1.272700 O 0.722611 1.260307 0.669013 C -5.466386 0.525639 -0.105895 C -3.191154 0.918645 0.270123 C -2.902998 -0.492469 0.305550 C -3.962846 -1.329951 0.100487 H -3.842849 -2.407682 0.103102 N -5.220627 -0.861193 -0.097654 N -4.433399 1.382318 0.073783 O -6.643754 0.917242 -0.283363 C -1.534954 -1.027191 0.571706 H -1.062238 -0.536743 1.427513 H -1.552238 -2.108219 0.738231 N -2.211775 1.821567 0.448493 H -1.230496 1.560913 0.509201 H -2.446048 2.804103 0.404311 C -6.356686 -1.772784 -0.285451 H -6.827600 -1.584810 -1.252352 H -5.992079 -2.798929 -0.249832 H -7.092060 -1.617666 0.506631 O -0.745691 -0.730609 -0.615691 O 0.660731 -0.896642 -0.260303 H 0.981559 0.935175 1.547765 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_191.log 39 Optimized geometry from 1m5fC_1m5hpmC_191.log C -4.044868 1.528638 -0.594067 C -1.968400 0.506063 -0.937375 C -2.314903 -0.599707 -0.085223 C -3.550832 -0.548650 0.495749 H -3.909187 -1.334203 1.148092 N -4.404549 0.479293 0.271802 N -2.819686 1.511393 -1.170462 O -4.875067 2.444423 -0.795216 N -0.776392 0.558809 -1.566993 H -0.552512 1.395789 -2.089018 H -0.009583 -0.028858 -1.275488 C -5.736989 0.508734 0.889273 H -5.838269 1.400491 1.510716 H -6.504053 0.525157 0.112598 H -5.854923 -0.382037 1.504884 C -1.404106 -1.781090 0.120285 H -1.079726 -2.215862 -0.832903 O -2.028475 -2.755731 0.914568 C 4.195110 1.397334 0.126681 C 3.511443 -0.476091 -1.092384 C 2.571383 -0.865833 -0.079434 C 2.516413 -0.064978 1.021441 H 1.844441 -0.267761 1.844983 N 3.304007 1.038976 1.148337 N 4.279330 0.613868 -0.975903 O 4.886260 2.435778 0.270670 C 1.703538 -2.089045 -0.245606 H 1.166107 -2.066337 -1.202470 H 2.302093 -3.009072 -0.225554 N 3.652988 -1.208379 -2.216690 H 3.151018 -2.070043 -2.369890 H 4.338703 -0.926444 -2.903769 C 3.208682 1.904296 2.330180 H 2.502269 1.462282 3.032275 H 4.187500 1.992883 2.805306 H 2.862850 2.898935 2.039987 O 0.777773 -2.294751 0.823995 O -0.242156 -1.238854 0.778750 H -1.522113 -3.577607 0.830346 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_68.log 39 Optimized geometry from 1m5fC_1m5hpmC_68.log C 4.342989 0.686935 0.937309 C 2.830717 -1.093407 0.812937 C 2.248848 -0.583143 -0.400590 C 2.775912 0.583496 -0.874653 H 2.425220 1.044919 -1.789211 N 3.788059 1.224092 -0.238582 N 3.838801 -0.468865 1.432443 O 5.285752 1.302378 1.486534 N 2.397162 -2.248610 1.356111 H 2.789562 -2.544097 2.240203 H 1.531008 -2.673052 1.056808 C 4.339643 2.480835 -0.762704 H 3.802067 2.746053 -1.672775 H 4.220444 3.274433 -0.022315 H 5.401012 2.356821 -0.985790 C 1.165805 -1.332546 -1.145321 H 1.458025 -2.370690 -1.335313 O 0.828218 -0.793096 -2.398546 C -3.937614 1.379893 0.903946 C -3.410614 -0.884620 0.654711 C -2.682441 -0.638823 -0.559740 C -2.606216 0.665363 -0.956119 H -2.060662 0.956626 -1.847101 N -3.210043 1.666319 -0.265173 N -4.010146 0.098188 1.338022 O -4.492247 2.329389 1.506589 C -2.005776 -1.710935 -1.353306 H -2.664677 -2.566132 -1.544941 H -1.650637 -1.317330 -2.307654 N -3.526282 -2.135455 1.141970 H -4.002219 -2.278202 2.022474 H -2.994635 -2.901711 0.755736 C -3.130831 3.060779 -0.717782 H -2.646601 3.673659 0.045092 H -2.549066 3.097394 -1.638537 H -4.134118 3.449390 -0.902775 O -0.906062 -2.348188 -0.650662 O 0.053566 -1.321564 -0.242793 H 0.396065 0.067926 -2.268542 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_108.log 39 Optimized geometry from 1m5fC_1m5hpmC_108.log C -4.870459 -0.732851 -0.005729 C -2.769408 -0.895524 1.010457 C -2.410184 0.435849 0.602140 C -3.348808 1.116274 -0.117981 H -3.178949 2.125927 -0.467898 N -4.551461 0.567883 -0.430129 N -3.958649 -1.430941 0.713049 O -5.991149 -1.203240 -0.312424 N -1.920482 -1.651078 1.739137 H -2.173920 -2.614452 1.915458 H -0.942980 -1.397954 1.793639 C -5.548460 1.308830 -1.214260 H -5.744924 0.787328 -2.153399 H -6.478670 1.388428 -0.648832 H -5.160552 2.305219 -1.423937 C -1.099879 1.070570 0.995964 H -1.013194 1.158194 2.088959 O -0.974436 2.319651 0.370422 C 5.020642 -0.546274 0.099521 C 2.961267 -1.228061 -0.770928 C 2.463262 0.119924 -0.800384 C 3.303352 1.076139 -0.308601 H 3.013492 2.120108 -0.263940 N 4.552025 0.778423 0.137934 N 4.195122 -1.524616 -0.347022 O 6.188978 -0.777907 0.492075 C 1.115449 0.487390 -1.341249 H 0.965135 1.568914 -1.307780 H 0.982220 0.138539 -2.372951 N 2.188693 -2.248348 -1.197108 H 2.531352 -3.193844 -1.089490 H 1.197199 -2.115190 -1.337987 C 5.437411 1.821069 0.671973 H 5.692896 1.595610 1.709369 H 6.354376 1.872585 0.081756 H 4.918039 2.777509 0.623054 O 0.018589 -0.178393 -0.674269 O 0.031671 0.223374 0.731414 H -0.212589 2.775926 0.759674 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_134.log 39 Optimized geometry from 1m5fC_1m5hpmC_134.log C -5.519207 0.465889 0.078056 C -3.388220 1.131302 -0.617758 C -2.856862 -0.189322 -0.418128 C -3.724206 -1.124346 0.069689 H -3.417705 -2.144569 0.261314 N -5.021863 -0.826835 0.327537 N -4.673920 1.417412 -0.386370 O -6.730219 0.691600 0.305000 N -2.606732 2.131128 -1.076343 H -1.600126 2.046449 -1.065423 H -2.998749 3.062737 -1.117682 C -5.939824 -1.835834 0.872604 H -6.328796 -1.498902 1.835455 H -6.773136 -1.992087 0.185011 H -5.394077 -2.769376 1.004327 C -1.423495 -0.520753 -0.729706 H -1.129609 -0.169366 -1.726199 O -1.191185 -1.901405 -0.610328 C 5.636049 0.377423 -0.056432 C 3.528675 1.172455 0.567303 C 2.948746 -0.141860 0.483679 C 3.793696 -1.147909 0.108152 H 3.452695 -2.173042 0.015882 N 5.106133 -0.922910 -0.153294 N 4.820093 1.398892 0.301493 O 6.852037 0.543195 -0.308929 C 1.517086 -0.415907 0.815131 H 1.307289 -1.489053 0.826779 H 1.233310 0.019703 1.779698 N 2.776931 2.226085 0.943541 H 3.188077 3.149806 0.930571 H 1.770072 2.157354 0.982333 C 6.014197 -2.021581 -0.506790 H 5.448854 -2.952946 -0.518058 H 6.447124 -1.844171 -1.493230 H 6.817957 -2.087202 0.229297 O 0.731301 0.228467 -0.221608 O -0.664088 0.227646 0.234725 H -0.330258 -2.095108 -1.011712 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_177.log 39 Optimized geometry from 1m5fC_1m5hpmC_177.log C 3.418357 -1.698143 -0.053298 C 1.361655 -0.782372 -0.688221 C 1.875078 0.556315 -0.592806 C 3.182224 0.680780 -0.216296 H 3.657034 1.648400 -0.114027 N 3.958101 -0.400819 0.036449 N 2.122447 -1.849092 -0.420018 O 4.161825 -2.670152 0.211754 N 0.095330 -1.015671 -1.093845 H -0.584964 -0.269231 -1.107186 H -0.273625 -1.952619 -0.993584 C 5.371269 -0.254423 0.407662 H 5.621149 0.806028 0.418674 H 5.542863 -0.683001 1.396985 H 5.999550 -0.771762 -0.319945 C 1.014137 1.763894 -0.831401 H 0.262692 1.598866 -1.610222 O 1.810543 2.879212 -1.158775 C -3.222171 -1.628186 0.157579 C -1.852833 -0.189903 1.394728 C -2.346551 0.969869 0.700610 C -3.282958 0.727704 -0.266902 H -3.716592 1.535342 -0.846645 N -3.727622 -0.521785 -0.551023 N -2.312091 -1.421019 1.138327 O -3.638884 -2.770052 -0.147618 C -1.900892 2.377109 0.976771 H -2.698193 3.088408 0.741464 H -1.614750 2.520875 2.023762 N -0.922758 -0.078395 2.368133 H -0.521919 -0.933433 2.731201 H -0.352699 0.753136 2.429784 C -4.734545 -0.759527 -1.593534 H -5.598427 -1.268837 -1.162549 H -5.044707 0.199461 -2.007542 H -4.312944 -1.381361 -2.385824 O -0.828487 2.840682 0.128501 O 0.322619 1.963393 0.408764 H 1.224129 3.593824 -1.450850 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_170.log 39 Optimized geometry from 1m5fC_1m5hpmC_170.log C 3.269292 1.706795 -0.186625 C 1.485373 0.745152 0.979024 C 1.969411 -0.586887 0.730899 C 3.118849 -0.679425 0.001531 H 3.582952 -1.630565 -0.227262 N 3.760648 0.420669 -0.468865 N 2.130121 1.829426 0.539455 O 3.902420 2.696611 -0.620371 N 0.365892 0.947653 1.715766 H -0.315125 0.202659 1.782891 H -0.016537 1.885833 1.712849 C 4.990182 0.302748 -1.262991 H 4.849155 0.782033 -2.233622 H 5.817464 0.787734 -0.740875 H 5.214593 -0.753569 -1.407040 C 1.266684 -1.798196 1.302102 H 1.112828 -1.674813 2.380445 O 1.957936 -3.007369 1.131336 C -4.021968 0.852351 0.078576 C -2.972683 -1.113634 -0.630655 C -1.737730 -0.427144 -0.887567 C -1.734903 0.912759 -0.630787 H -0.849774 1.517810 -0.785223 N -2.835841 1.563032 -0.174543 N -4.058878 -0.479698 -0.172795 O -5.007367 1.479974 0.533997 C -0.495908 -1.101589 -1.379451 H -0.639305 -1.580724 -2.356081 H 0.326013 -0.385089 -1.453514 N -3.076883 -2.439029 -0.864669 H -2.242633 -2.994656 -0.995549 H -3.920949 -2.915103 -0.574766 C -2.789975 2.995519 0.142756 H -3.574337 3.522690 -0.403173 H -2.940180 3.145551 1.214242 H -1.816095 3.387795 -0.148930 O -0.093199 -2.244327 -0.578205 O -0.095470 -1.904766 0.844804 H 2.022219 -3.203633 0.181800 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_64.log 39 Optimized geometry from 1m5fC_1m5hpmC_64.log C 3.373912 1.691699 -0.249669 C 1.594243 0.793509 0.971229 C 2.050082 -0.552864 0.748881 C 3.187996 -0.685197 0.007499 H 3.630950 -1.650452 -0.204567 N 3.844841 0.390909 -0.495930 N 2.248035 1.854202 0.489349 O 4.011999 2.657857 -0.727435 N 0.491456 1.035821 1.720754 H -0.202327 0.306137 1.819987 H 0.128784 1.981468 1.701521 C 5.063327 0.232249 -1.299782 H 5.278041 -0.830579 -1.404666 H 4.914866 0.675240 -2.286498 H 5.900242 0.730171 -0.806096 C 1.322591 -1.738488 1.341839 H 1.181840 -1.602913 2.420432 O 1.979464 -2.967573 1.174160 C -4.187033 0.732656 0.026269 C -2.981059 -1.145198 -0.667851 C -1.774189 -0.382133 -0.822191 C -1.859365 0.942643 -0.506684 H -1.004339 1.602904 -0.586773 N -3.021076 1.509565 -0.089355 N -4.130453 -0.590238 -0.266538 O -5.242067 1.294544 0.404768 C -0.483087 -0.969221 -1.298867 H -0.573369 -1.410117 -2.299601 H 0.302161 -0.209802 -1.318250 N -2.988481 -2.464607 -0.951816 H -2.114528 -2.964643 -1.041192 H -3.820636 -2.999779 -0.741861 C -3.090786 2.935812 0.248899 H -3.438723 3.055987 1.276589 H -2.095501 3.367957 0.147457 H -3.783475 3.445960 -0.423848 O -0.047869 -2.123634 -0.535658 O -0.044341 -1.812024 0.894048 H 2.028478 -3.173265 0.225616 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_212.log 39 Optimized geometry from 1m5fC_1m5hpmC_212.log C 5.516051 0.610275 -0.048627 C 3.339578 1.297234 0.461864 C 2.827061 -0.036486 0.300496 C 3.736772 -0.997563 -0.036178 H 3.452964 -2.034274 -0.160639 N 5.049740 -0.707098 -0.212219 N 4.634947 1.583100 0.288110 O 6.736694 0.834743 -0.219514 N 2.528596 2.309251 0.833467 H 1.524904 2.212478 0.770882 H 2.912428 3.244473 0.864584 C 6.022199 -1.756785 -0.544383 H 6.506217 -1.526265 -1.495343 H 6.781325 -1.816458 0.238110 H 5.498005 -2.708873 -0.621718 C 1.383511 -0.372264 0.567238 H 1.071109 -0.037623 1.564170 O 1.154786 -1.751273 0.421982 C -5.572222 -0.358862 0.332215 C -3.427619 -1.213383 -0.044155 C -2.974464 0.028715 -0.612498 C -3.893919 1.039792 -0.652894 H -3.645944 2.015581 -1.055981 N -5.162871 0.878203 -0.202842 N -4.679699 -1.374901 0.401103 O -6.755513 -0.472871 0.727254 C -1.581585 0.239670 -1.112158 H -1.212758 -0.609449 -1.696913 H -1.514094 1.147540 -1.719743 N -2.602110 -2.271822 0.049641 H -1.629969 -2.219139 -0.215715 H -2.946186 -3.133808 0.450319 C -6.139988 1.972503 -0.265821 H -6.967094 1.696284 -0.923372 H -6.530080 2.177119 0.732659 H -5.643781 2.861403 -0.653577 O -0.755653 0.385858 0.068680 O 0.642395 0.388693 -0.396727 H 0.368796 -1.984388 0.937465 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_28.log 39 Optimized geometry from 1m5fC_1m5hpmC_28.log C -5.537507 0.402672 0.091299 C -3.406958 1.159965 -0.506123 C -2.845985 -0.156778 -0.365089 C -3.709611 -1.146981 0.006676 H -3.387075 -2.173370 0.123754 N -5.023735 -0.899469 0.232543 N -4.702604 1.403400 -0.279705 O -6.756241 0.588484 0.313463 N -2.643405 2.198157 -0.905129 H -1.635431 2.133881 -0.885832 H -3.056391 3.121280 -0.920139 C -5.951017 -1.980255 0.593016 H -5.396442 -2.917075 0.637299 H -6.401467 -1.774735 1.566014 H -6.740398 -2.053554 -0.157720 C -1.398010 -0.437783 -0.661404 H -1.109395 -0.077398 -1.656572 O -1.117537 -1.808598 -0.537334 C 5.646159 0.251536 -0.137257 C 3.607648 1.232828 0.449820 C 2.951915 -0.045334 0.525010 C 3.722212 -1.132894 0.222470 H 3.318448 -2.139076 0.241484 N 5.035286 -1.016247 -0.097988 N 4.902315 1.351125 0.135014 O 6.862531 0.315991 -0.430413 C 1.521363 -0.206736 0.927259 H 1.265633 -1.261769 1.056974 H 1.289856 0.338580 1.849766 N 2.928946 2.365823 0.718737 H 1.921308 2.361591 0.787988 H 3.393344 3.254318 0.586006 C 5.855519 -2.195834 -0.400852 H 6.245280 -2.125389 -1.418356 H 6.691612 -2.256023 0.298513 H 5.235028 -3.086432 -0.307286 O 0.728480 0.358817 -0.147639 O -0.668057 0.337255 0.304630 H -0.239304 -1.966391 -0.916804 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_179.log 39 Optimized geometry from 1m5fC_1m5hpmC_179.log C 4.643094 0.659224 0.166867 C 3.242060 -1.194531 -0.095842 C 2.152945 -0.371529 -0.551384 C 2.396663 0.970194 -0.612797 H 1.654923 1.677313 -0.962493 N 3.593836 1.496778 -0.253622 N 4.430005 -0.677199 0.236733 O 5.740296 1.184270 0.465047 N 3.108377 -2.534864 -0.019544 H 2.193644 -2.963106 -0.042947 H 3.867791 -3.070603 0.379675 C 3.836122 2.943913 -0.315123 H 4.128365 3.311268 0.670412 H 4.635432 3.159014 -1.027112 H 2.918935 3.438658 -0.632869 C 0.833442 -0.967081 -0.989375 H 0.978594 -1.749165 -1.742244 O -0.071548 -0.057502 -1.558649 C -3.984403 1.474626 0.214656 C -2.190149 0.329428 1.188112 C -2.570864 -0.912065 0.568549 C -3.684626 -0.860443 -0.223336 H -4.059546 -1.743032 -0.730388 N -4.389480 0.283296 -0.413439 N -2.885617 1.458838 1.006603 O -4.656124 2.513335 0.012505 C -1.854166 -2.217230 0.761337 H -1.466708 -2.333183 1.778850 H -2.528295 -3.054574 0.557676 N -1.122652 0.395492 2.015097 H -0.409259 -0.318768 1.965029 H -0.830716 1.312086 2.328744 C -5.593379 0.308627 -1.253875 H -6.456804 0.609695 -0.657158 H -5.461609 1.017858 -2.073154 H -5.758706 -0.689268 -1.658712 O -0.781479 -2.464935 -0.174029 O 0.320899 -1.568378 0.204400 H -0.324125 0.606295 -0.897016 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_70.log 39 Optimized geometry from 1m5fC_1m5hpmC_70.log C -4.322595 0.892462 -0.941835 C -2.726360 -0.806150 -1.136823 C -2.354686 -0.684556 0.246663 C -3.012188 0.270263 0.968432 H -2.806827 0.437200 2.017913 N -3.971755 1.050176 0.412238 N -3.677734 -0.040647 -1.682637 O -5.220523 1.627505 -1.413210 N -2.142627 -1.725172 -1.932858 H -1.292425 -2.190693 -1.648496 H -2.376132 -1.726847 -2.917034 C -4.684308 2.061272 1.205336 H -4.304019 2.036934 2.225932 H -4.522950 3.052391 0.777050 H -5.754231 1.844514 1.207696 C -1.317033 -1.576153 0.872711 H -1.508254 -2.636620 0.669124 O -1.241003 -1.352345 2.257896 C 4.112242 1.401321 -0.730791 C 3.511056 -0.852720 -0.568839 C 2.700803 -0.610932 0.593752 C 2.641412 0.684653 1.019689 H 2.047085 0.972594 1.879668 N 3.325759 1.681262 0.400379 N 4.182449 0.126693 -1.186724 O 4.719000 2.349312 -1.283771 C 1.938445 -1.684338 1.306915 H 2.562104 -2.558384 1.529761 H 1.517443 -1.305147 2.241528 N 3.634227 -2.097565 -1.071627 H 4.158909 -2.230585 -1.925695 H 3.044088 -2.852638 -0.754478 C 3.250242 3.067656 0.877829 H 2.809573 3.705738 0.109047 H 2.631491 3.095590 1.774427 H 4.251226 3.433347 1.113943 O 0.886533 -2.271334 0.503940 O -0.091736 -1.219427 0.209441 H -0.749676 -2.086964 2.655606 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_81.log 39 Optimized geometry from 1m5fC_1m5hpmC_81.log C -3.729606 1.452884 -1.004836 C -3.169881 -0.802200 -0.738118 C -2.519076 -0.546551 0.516423 C -2.492781 0.754227 0.926828 H -2.017719 1.052354 1.852098 N -3.066229 1.746495 0.199066 N -3.754193 0.171747 -1.445177 O -4.272138 2.393457 -1.631330 N -3.239892 -2.054259 -1.238744 H -2.633810 -2.781005 -0.884502 H -3.631858 -2.176057 -2.163122 C -3.027204 3.142236 0.654391 H -2.470357 3.189899 1.589690 H -2.534015 3.762509 -0.096474 H -4.042049 3.512963 0.811408 C -1.910413 -1.656419 1.332169 H -2.637184 -2.460704 1.516985 O -1.405731 -1.138756 2.534339 C 4.345225 0.887364 -0.703160 C 3.002212 -1.009080 -0.960901 C 2.359486 -0.792870 0.307076 C 2.752381 0.321592 0.994764 H 2.316728 0.577743 1.953981 N 3.711993 1.156792 0.525446 N 3.960474 -0.195706 -1.420945 O 5.242831 1.669863 -1.091905 C 1.318074 -1.705039 0.870330 H 1.583626 -2.761844 0.755787 H 1.140075 -1.490315 1.926442 N 2.669006 -2.065914 -1.726280 H 3.092547 -2.162669 -2.639195 H 1.866390 -2.638261 -1.507947 C 4.132811 2.340796 1.286135 H 3.977276 3.240227 0.687554 H 3.538425 2.400311 2.197323 H 5.191181 2.262187 1.542321 O 0.103326 -1.446927 0.116627 O -0.909322 -2.387658 0.599506 H -1.146475 -1.882898 3.099609 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_174.log 39 Optimized geometry from 1m5fC_1m5hpmC_174.log C 4.311459 0.908488 0.947600 C 2.641758 -0.713361 1.183422 C 2.339464 -0.680943 -0.223669 C 3.081566 0.181528 -0.978201 H 2.952978 0.265315 -2.050268 N 4.040182 0.970742 -0.431233 N 3.592551 0.058956 1.720459 O 5.211744 1.645304 1.412094 N 1.993689 -1.556113 2.013105 H 2.192671 -1.502720 3.003308 H 1.138061 -2.009818 1.726260 C 4.843725 1.880946 -1.258630 H 4.738220 2.903360 -0.891498 H 5.895622 1.591370 -1.213400 H 4.491400 1.823125 -2.287932 C 1.311840 -1.603516 -0.842148 H 1.525893 -2.651632 -0.607451 O 1.217652 -1.537448 -2.242265 C -4.100556 1.425272 0.687144 C -3.506996 -0.833966 0.580345 C -2.704228 -0.625454 -0.594048 C -2.643177 0.658468 -1.053632 H -2.053002 0.922058 -1.924148 N -3.321298 1.672919 -0.456721 N -4.170871 0.163408 1.177279 O -4.700067 2.389422 1.219789 C -1.945723 -1.720067 -1.279518 H -2.572501 -2.597536 -1.478537 H -1.521777 -1.368184 -2.223668 N -3.629988 -2.064399 1.117220 H -4.147263 -2.171935 1.979396 H -3.047158 -2.830928 0.814298 C -3.241228 3.046692 -0.968052 H -4.241538 3.412825 -1.206211 H -2.791821 3.700100 -0.217299 H -2.628357 3.049371 -1.869073 O -0.896449 -2.286519 -0.460767 O 0.084248 -1.227346 -0.208802 H 0.874264 -0.665183 -2.498598 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_196.log 39 Optimized geometry from 1m5fC_1m5hpmC_196.log C -4.264116 1.288152 -0.177688 C -2.545435 0.046511 -1.163165 C -2.416126 -0.795290 -0.004735 C -3.267347 -0.527985 1.029550 H -3.270682 -1.114240 1.940230 N -4.175106 0.477048 0.969055 N -3.440225 1.037446 -1.224358 O -5.108598 2.212161 -0.189799 N -1.745647 -0.120238 -2.239216 H -1.946391 0.415994 -3.073127 H -1.145494 -0.926676 -2.334670 C -5.087655 0.747114 2.087973 H -4.916346 1.755555 2.469624 H -6.121899 0.663791 1.749117 H -4.901357 0.020046 2.877510 C -1.407793 -1.920242 0.053880 H -1.442131 -2.543312 -0.845486 O -1.568324 -2.810050 1.132160 C 4.235722 1.488829 0.477848 C 2.227395 0.897323 -0.573377 C 2.599449 -0.492087 -0.625693 C 3.816982 -0.799809 -0.084373 H 4.189473 -1.818308 -0.072392 N 4.628790 0.138582 0.462863 N 3.035288 1.829152 -0.047214 O 5.016457 2.329545 0.984157 C 1.751539 -1.589330 -1.203496 H 1.148898 -1.258468 -2.054362 H 2.382457 -2.420704 -1.533250 N 1.057767 1.329883 -1.085876 H 0.312310 0.687302 -1.318189 H 0.810728 2.301754 -0.955892 C 5.918474 -0.226203 1.061871 H 6.068302 -1.298351 0.938677 H 6.726885 0.315736 0.567638 H 5.917234 0.024470 2.124769 O 0.893181 -2.231220 -0.235842 O -0.147548 -1.251484 0.114019 H -1.385956 -2.341217 1.963891 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_193.log 39 Optimized geometry from 1m5fC_1m5hpmC_193.log C -3.856010 -1.509596 -0.372637 C -1.616929 -0.841997 -0.268373 C -1.969925 0.451334 0.255288 C -3.306338 0.690490 0.406699 H -3.683964 1.625332 0.801468 N -4.242890 -0.238584 0.092252 N -2.538636 -1.769408 -0.550471 O -4.748933 -2.355319 -0.609100 N -0.326821 -1.178445 -0.463953 H -0.120529 -2.063932 -0.906461 H 0.395736 -0.472871 -0.469015 C -5.675828 0.038249 0.260832 H -6.188743 -0.079920 -0.695575 H -6.107470 -0.655599 0.984949 H -5.795640 1.060948 0.616828 C -0.925865 1.460801 0.683206 H -0.180238 1.006276 1.342812 O -1.430433 2.568998 1.385746 C 3.525141 -1.537553 0.387024 C 3.039876 -0.101064 -1.397979 C 2.546164 0.920744 -0.516030 C 2.628430 0.639404 0.818757 H 2.293411 1.349317 1.565472 N 3.107200 -0.541267 1.286071 N 3.496469 -1.275389 -0.940778 O 3.919472 -2.634083 0.851232 C 1.973510 2.240195 -0.979865 H 2.694408 3.058686 -0.867891 H 1.660584 2.211600 -2.027661 N 3.069526 0.080978 -2.733331 H 3.379005 -0.676697 -3.326321 H 2.715567 0.916336 -3.173600 C 3.133663 -0.834181 2.724796 H 4.147781 -1.095140 3.032392 H 2.803862 0.051517 3.267015 H 2.466267 -1.669309 2.948068 O 0.873375 2.693576 -0.181327 O -0.291792 1.862562 -0.536692 H -1.982815 3.101431 0.789800 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_204.log 39 Optimized geometry from 1m5fC_1m5hpmC_204.log C 4.482479 0.794963 0.171975 C 3.176761 -1.136766 -0.013871 C 2.060473 -0.397407 -0.540951 C 2.241010 0.948877 -0.664532 H 1.471183 1.598261 -1.061687 N 3.402315 1.554609 -0.305810 N 4.332345 -0.544809 0.308585 O 5.548335 1.388378 0.460982 N 3.105522 -2.475049 0.145459 H 2.204807 -2.934446 0.147355 H 3.878215 -2.939788 0.604199 C 3.563702 3.009581 -0.414861 H 3.801734 3.427550 0.565207 H 4.372196 3.246420 -1.109277 H 2.630755 3.439013 -0.778007 C 0.789628 -1.077720 -1.004335 H 1.001593 -1.792474 -1.808073 O -0.178523 -0.195485 -1.508243 C -4.250133 0.780918 -0.513975 C -2.987924 -1.169077 -0.231368 C -2.294524 -0.623388 0.905125 C -2.623468 0.661829 1.239565 H -2.150921 1.169787 2.072940 N -3.560962 1.369598 0.561832 N -3.932180 -0.482661 -0.885391 O -5.130932 1.454931 -1.097110 C -1.262628 -1.363559 1.704180 H -1.207393 -0.961791 2.720547 H -1.474586 -2.434952 1.774479 N -2.736291 -2.426068 -0.660140 H -1.858620 -2.865365 -0.418059 H -3.162657 -2.712617 -1.532009 C -3.904809 2.744253 0.946251 H -3.288939 3.032663 1.797699 H -3.715210 3.420945 0.110765 H -4.959921 2.800760 1.220543 O 0.097582 -1.184502 1.247266 O 0.253297 -1.950325 0.002314 H -0.478970 0.397685 -0.799266 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_51.log 39 Optimized geometry from 1m5fC_1m5hpmC_51.log C 0.369408 2.530993 0.008352 C -1.705217 1.567439 0.508839 C -1.636353 0.704813 -0.642634 C -0.511067 0.815409 -1.408841 H -0.359310 0.199830 -2.288077 N 0.478292 1.694010 -1.117436 N -0.739138 2.453018 0.783647 O 1.301285 3.334631 0.242575 N -2.751281 1.518273 1.353426 H -3.555225 0.942252 1.145717 H -2.786199 2.163757 2.130492 C 1.691645 1.772216 -1.940518 H 1.712311 2.716602 -2.490032 H 2.571656 1.715073 -1.300378 H 1.692967 0.938331 -2.642121 C -2.650033 -0.349701 -0.999734 H -2.494965 -0.683197 -2.030473 O -3.993284 0.045696 -0.788912 C 2.567873 -0.313192 0.888719 C 0.417354 -1.072007 1.406712 C 0.417088 -2.002350 0.311157 C 1.536349 -1.991283 -0.474382 H 1.633493 -2.647234 -1.332703 N 2.592880 -1.179619 -0.219867 N 1.469559 -0.295193 1.681465 O 3.568317 0.408716 1.105203 C -0.695916 -2.966502 0.024298 H -0.314948 -3.833815 -0.523593 H -1.179465 -3.326989 0.937689 N -0.649360 -0.982485 2.236164 H -1.554226 -1.266637 1.882064 H -0.658716 -0.195250 2.872569 C 3.776525 -1.173662 -1.088566 H 3.952841 -0.167075 -1.469796 H 4.653967 -1.499217 -0.525301 H 3.602735 -1.854741 -1.921394 O -1.712465 -2.480527 -0.878933 O -2.545919 -1.520252 -0.155477 H -4.132987 0.903135 -1.222508 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_90.log 39 Optimized geometry from 1m5fC_1m5hpmC_90.log C -3.806101 1.614494 -0.414756 C -1.863467 0.454292 -1.013186 C -2.198532 -0.648203 -0.153190 C -3.350853 -0.521985 0.570175 H -3.685260 -1.294128 1.250460 N -4.146528 0.569118 0.463652 N -2.659268 1.523928 -1.130332 O -4.578255 2.596865 -0.495965 N -0.741738 0.444757 -1.762780 H 0.005548 -0.209284 -1.584099 H -0.511110 1.279930 -2.284838 C -5.385915 0.685937 1.242949 H -5.504105 -0.214134 1.845272 H -5.333920 1.560531 1.894341 H -6.238123 0.792952 0.569285 C -1.340750 -1.879094 -0.039938 H -1.034360 -2.259351 -1.021635 O -2.008088 -2.881906 0.683730 C 3.824366 1.524640 0.219717 C 3.067446 -0.120446 -1.261014 C 2.531224 -0.916224 -0.194330 C 2.699424 -0.415673 1.063265 H 2.319746 -0.933070 1.935710 N 3.328440 0.767594 1.292427 N 3.683041 1.048224 -1.040333 O 4.387470 2.618652 0.468893 C 1.773879 -2.199924 -0.433861 H 1.250299 -2.182710 -1.396581 H 2.429190 -3.079561 -0.426546 N 2.955485 -0.516696 -2.547096 H 2.634143 -1.440293 -2.795708 H 3.394314 0.040813 -3.267219 C 3.472258 1.299037 2.653160 H 4.528409 1.453954 2.881831 H 2.945334 2.251494 2.740179 H 3.048002 0.582254 3.355583 O 0.836951 -2.501684 0.609595 O -0.163806 -1.426919 0.655181 H -1.516188 -3.709047 0.569771 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_91.log 39 Optimized geometry from 1m5fC_1m5hpmC_91.log C -3.940277 1.477821 0.594959 C -1.773062 1.044191 -0.172848 C -2.101068 -0.320956 -0.479278 C -3.377498 -0.715575 -0.189362 H -3.716168 -1.727454 -0.372832 N -4.289431 0.138154 0.333988 N -2.677575 1.890139 0.334315 O -4.817182 2.240589 1.061122 N -0.541017 1.534877 -0.400946 H 0.222033 0.946050 -0.694186 H -0.334374 2.489644 -0.140584 C -5.660495 -0.296672 0.632961 H -5.749873 -1.358204 0.404496 H -5.877081 -0.129291 1.689574 H -6.370547 0.270889 0.028119 C -1.101605 -1.292516 -1.044388 H -0.403049 -0.821837 -1.743315 O -1.764982 -2.364432 -1.672198 C 3.824338 1.439957 0.067553 C 3.356207 -0.445308 1.372207 C 2.556804 -1.037093 0.335127 C 2.492777 -0.337434 -0.832611 H 1.931205 -0.703039 -1.683483 N 3.113492 0.863974 -0.994756 N 3.947692 0.746555 1.224859 O 4.331908 2.576679 -0.094733 C 1.848744 -2.361731 0.502674 H 2.512448 -3.206166 0.278884 H 1.475091 -2.491800 1.524565 N 3.536893 -1.071467 2.553993 H 3.225673 -2.017761 2.715758 H 4.153326 -0.652161 3.237061 C 2.944397 1.638362 -2.230003 H 3.921248 1.894858 -2.643675 H 2.391639 1.033944 -2.948706 H 2.392063 2.557890 -2.023205 O 0.768143 -2.553107 -0.410374 O -0.355870 -1.736696 0.098656 H -1.115731 -2.863725 -2.190375 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_200.log 39 Optimized geometry from 1m5fC_1m5hpmC_200.log C -3.081507 -1.933749 -0.043918 C -2.797761 -0.074729 1.350553 C -2.399584 0.752917 0.245812 C -2.455225 0.172822 -0.990813 H -2.203841 0.728047 -1.886474 N -2.809283 -1.122469 -1.163059 N -3.100201 -1.369372 1.186891 O -3.314758 -3.149361 -0.234976 N -2.865209 0.411291 2.605756 H -2.779476 1.396696 2.806675 H -3.193209 -0.196017 3.344668 C -2.842186 -1.732543 -2.498787 H -2.644645 -0.959064 -3.240031 H -2.083701 -2.514788 -2.571248 H -3.825355 -2.170466 -2.679416 C -1.970151 2.189547 0.388051 H -1.592682 2.406260 1.392430 O -3.034073 3.042095 0.042590 C 4.204255 -1.031914 0.531197 C 1.897294 -0.743695 0.279283 C 2.078333 0.446297 -0.509285 C 3.370568 0.851698 -0.694813 H 3.608718 1.745988 -1.259789 N 4.421789 0.153633 -0.198090 N 2.932808 -1.440796 0.761010 O 5.201956 -1.664130 0.948017 C 0.941736 1.211790 -1.104543 H 1.297851 1.935689 -1.843739 H 0.205376 0.552091 -1.573656 N 0.660720 -1.212130 0.539059 H 0.558419 -2.005644 1.157316 H -0.157034 -0.647259 0.360692 C 5.804599 0.600994 -0.410413 H 6.292825 0.759243 0.553210 H 6.359968 -0.153694 -0.970817 H 5.789617 1.535413 -0.970561 O 0.306849 1.915683 -0.006412 O -0.910905 2.536347 -0.539128 H -2.811976 3.944747 0.325106 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_1.log 39 Optimized geometry from 1m5fC_1m5hpmC_1.log C 4.884877 0.239651 -0.407115 C 2.897672 -0.964383 -0.728426 C 2.371038 -0.528019 0.539841 C 3.185789 0.283709 1.277245 H 2.880984 0.661476 2.246890 N 4.409397 0.673440 0.844240 N 4.109558 -0.578405 -1.155110 O 6.018413 0.625545 -0.778937 N 2.200515 -1.777662 -1.539488 H 2.623304 -2.094037 -2.401144 H 1.313212 -2.157803 -1.241240 C 5.266458 1.538124 1.665262 H 6.184689 1.010193 1.931742 H 5.522810 2.441517 1.109009 H 4.724834 1.808371 2.571320 C 0.997749 -0.824425 1.085973 H 0.992525 -0.718855 2.178563 O 0.583918 -2.115358 0.700094 C -4.954790 0.659785 0.287355 C -2.955144 1.376729 -0.687629 C -2.425081 0.041219 -0.716490 C -3.218946 -0.927633 -0.175080 H -2.899441 -1.962909 -0.126645 N -4.454221 -0.653573 0.321344 N -4.174831 1.650731 -0.210992 O -6.108222 0.870074 0.732276 C -1.092471 -0.303911 -1.304120 H -0.919023 -1.381020 -1.256066 H -1.008723 0.024620 -2.347332 N -2.227321 2.405857 -1.167402 H -1.241055 2.289764 -1.354520 H -2.585124 3.345708 -1.060623 C -5.298491 -1.712120 0.890319 H -5.529108 -1.484645 1.932969 H -6.230763 -1.788345 0.327285 H -4.759340 -2.657096 0.833141 O 0.017593 0.404625 -0.699192 O 0.017425 0.168253 0.741941 H -0.296424 -2.277128 1.076224 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_178.log 39 Optimized geometry from 1m5fC_1m5hpmC_178.log C -3.790285 1.330413 -1.067759 C -2.901123 -0.822697 -0.851401 C -2.502183 -0.580121 0.510889 C -2.794839 0.657251 1.006457 H -2.559873 0.936633 2.025744 N -3.408664 1.607884 0.255093 N -3.520229 0.108588 -1.585932 O -4.368370 2.229487 -1.722934 N -2.689324 -2.020498 -1.435184 H -2.033840 -2.670466 -1.022311 H -2.901880 -2.111341 -2.420033 C -3.707048 2.937825 0.801330 H -3.214241 3.703488 0.198983 H -4.784877 3.112442 0.787007 H -3.341116 2.987598 1.826483 C -1.879118 -1.653488 1.381595 H -2.588190 -2.468585 1.568294 O -1.462905 -1.189261 2.639970 C 4.329287 0.978343 -0.741713 C 2.917349 -0.863695 -1.022977 C 2.431265 -0.764121 0.327238 C 2.936349 0.263911 1.072896 H 2.620513 0.430036 2.096786 N 3.863242 1.121839 0.579597 N 3.835330 -0.021813 -1.512066 O 5.186647 1.790084 -1.159773 C 1.420246 -1.700034 0.905313 H 1.649468 -2.749427 0.689358 H 1.330243 -1.563922 1.986216 N 2.469501 -1.836000 -1.841077 H 1.671627 -2.402490 -1.590878 H 2.771998 -1.840856 -2.805917 C 4.404986 2.216255 1.395464 H 5.489142 2.116010 1.474376 H 4.167909 3.176474 0.932952 H 3.960559 2.167384 2.389259 O 0.161594 -1.359860 0.265697 O -0.825498 -2.352906 0.704546 H -0.807498 -0.482388 2.516621 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_103.log 39 Optimized geometry from 1m5fC_1m5hpmC_103.log C 5.321177 0.321377 -0.552288 C 3.736511 -1.151655 0.341732 C 2.788628 -0.086279 0.537620 C 3.205674 1.166668 0.188564 H 2.564415 2.033251 0.308598 N 4.437280 1.395331 -0.329581 N 4.943747 -0.928702 -0.191224 O 6.434989 0.566847 -1.069173 N 3.431831 -2.419568 0.676147 H 2.607379 -2.608680 1.230483 H 4.152878 -3.125641 0.611894 C 4.880044 2.751464 -0.679653 H 4.084176 3.453249 -0.432627 H 5.779481 3.004344 -0.114906 H 5.100045 2.807740 -1.747407 C 1.381844 -0.279529 1.039817 H 0.919691 0.687871 1.266438 O 1.283601 -1.148347 2.161220 C -5.578178 0.070123 -0.202645 C -3.604506 -0.947675 -0.931482 C -2.797462 0.127999 -0.419554 C -3.469208 1.125346 0.230152 H -2.947293 1.970586 0.664843 N -4.820067 1.120104 0.351317 N -4.938401 -0.950244 -0.824243 O -6.824894 0.116634 -0.089850 C -1.314129 0.185485 -0.590819 H -1.010572 -0.029559 -1.621333 H -0.921685 1.163023 -0.294939 N -3.029685 -1.990099 -1.562823 H -2.029517 -2.127907 -1.535214 H -3.607888 -2.767042 -1.853414 C -5.530784 2.197696 1.051274 H -6.087037 1.785790 1.895606 H -4.802580 2.922790 1.413111 H -6.228604 2.686976 0.369184 O -0.756379 -0.841494 0.273001 O 0.677749 -0.900041 -0.027341 H 1.615968 -0.679443 2.943362 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_210.log 39 Optimized geometry from 1m5fC_1m5hpmC_210.log C 3.818975 0.764172 -1.315737 C 2.373086 1.262380 0.452231 C 2.393288 -0.093482 0.926738 C 3.207576 -0.950032 0.242828 H 3.330410 -1.986126 0.532024 N 3.924312 -0.553250 -0.838474 N 3.055337 1.649104 -0.627958 O 4.449849 1.078048 -2.350578 N 1.621129 2.210602 1.067507 H 1.294236 2.072459 2.014613 H 1.771024 3.171196 0.784299 C 4.810817 -1.485768 -1.547515 H 4.453885 -1.637935 -2.568110 H 5.822945 -1.078662 -1.579891 H 4.817405 -2.436575 -1.015920 C 1.523550 -0.548753 2.077905 H 1.581602 0.143409 2.924935 O 1.856234 -1.813292 2.594914 C -4.675633 0.538397 -0.227779 C -2.412618 1.035002 0.117519 C -1.994337 -0.236024 -0.413045 C -3.000040 -1.056955 -0.842770 H -2.788502 -2.029417 -1.274194 N -4.309042 -0.709480 -0.764470 N -3.706065 1.381280 0.197514 O -5.895197 0.823418 -0.164005 C -0.568812 -0.694411 -0.518599 H -0.472985 -1.447700 -1.306986 H 0.127095 0.117686 -0.741534 N -1.514902 1.945845 0.533830 H -0.528562 1.735257 0.616017 H -1.850630 2.814269 0.927816 C -5.366955 -1.605720 -1.248525 H -5.929501 -1.120756 -2.048756 H -4.905616 -2.517774 -1.625861 H -6.048585 -1.851848 -0.432084 O -0.100323 -1.423568 0.641505 O 0.126484 -0.476597 1.737499 H 1.680615 -2.493094 1.923779 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_72.log 39 Optimized geometry from 1m5fC_1m5hpmC_72.log C 0.986290 2.239637 -0.646787 C -0.295883 0.540849 -1.623705 C -1.397056 0.785392 -0.735074 C -1.186080 1.741204 0.221362 H -1.924467 1.966002 0.983375 N -0.044512 2.464220 0.285062 N 0.816911 1.282166 -1.588101 O 2.022508 2.937364 -0.569130 N -0.339470 -0.433805 -2.564735 H -0.998616 -1.194379 -2.476490 H 0.535711 -0.662725 -3.019792 C 0.195887 3.413809 1.378827 H 1.068726 3.100110 1.954410 H 0.377462 4.410324 0.971800 H -0.682380 3.437034 2.023403 C -2.702317 0.021398 -0.770803 H -2.776267 -0.621221 -1.646505 O -3.849892 0.833929 -0.803437 C 2.449361 -0.649095 0.597078 C 0.367445 -0.771140 1.656531 C -0.045457 -1.883857 0.847771 C 0.852291 -2.289678 -0.101530 H 0.628286 -3.106482 -0.778864 N 2.064204 -1.703435 -0.251577 N 1.583325 -0.224620 1.549785 O 3.584776 -0.143793 0.442487 C -1.365704 -2.587849 0.969262 H -1.255318 -3.647053 0.715714 H -1.786465 -2.525900 1.977027 N -0.458614 -0.249271 2.596151 H -1.453744 -0.405098 2.503967 H -0.187395 0.642635 2.991968 C 2.968599 -2.098063 -1.338288 H 3.168847 -1.239596 -1.982241 H 3.912869 -2.462435 -0.928868 H 2.492518 -2.887895 -1.918355 O -2.364263 -2.169306 0.014374 O -2.847264 -0.840339 0.396530 H -3.803851 1.531408 -0.131110 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_164.log 39 Optimized geometry from 1m5fC_1m5hpmC_164.log C -2.522969 -2.090769 0.010498 C -1.483303 -0.391866 1.241064 C -2.229842 0.628443 0.562573 C -3.073736 0.198016 -0.424434 H -3.655980 0.892607 -1.017562 N -3.229522 -1.114424 -0.716881 N -1.669347 -1.691141 0.982372 O -2.705294 -3.296200 -0.275833 N -0.576290 -0.091553 2.202781 H -0.146559 0.823657 2.199825 H 0.021165 -0.852279 2.502871 C -4.121254 -1.554437 -1.798038 H -4.599923 -0.678054 -2.233201 H -3.543467 -2.076529 -2.563430 H -4.881187 -2.229722 -1.400771 C -2.076062 2.103171 0.828672 H -1.696887 2.302446 1.835516 O -3.292481 2.761782 0.603934 C 4.024003 -0.819453 0.060463 C 3.076929 1.216420 -0.597722 C 1.765446 0.635221 -0.697668 C 1.674077 -0.691995 -0.380418 H 0.727995 -1.219692 -0.417932 N 2.753510 -1.422088 -0.011202 N 4.147765 0.495510 -0.240830 O 4.997775 -1.529190 0.403701 C 0.532418 1.398969 -1.058832 H 0.685597 2.111329 -1.876612 H -0.276337 0.716395 -1.328560 N 3.277784 2.518139 -0.876401 H 4.204624 2.909193 -0.777289 H 2.510140 3.142423 -1.075711 C 2.627420 -2.842885 0.337426 H 2.937645 -2.998500 1.372675 H 1.585958 -3.140491 0.219602 H 3.257610 -3.447139 -0.317732 O 0.153154 2.134208 0.139220 O -1.152912 2.739344 -0.113221 H -3.218399 3.670694 0.935528 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_128.log 39 Optimized geometry from 1m5fC_1m5hpmC_128.log C -2.305967 0.421413 1.095228 C -0.024888 0.797174 1.458017 C 0.041074 1.778049 0.408255 C -1.127436 2.002960 -0.262962 H -1.200450 2.719780 -1.071725 N -2.281027 1.364786 0.052874 N -1.166625 0.186166 1.790107 O -3.384991 -0.161525 1.347807 N 1.072684 0.486591 2.191751 H 1.984768 0.615526 1.769632 H 0.988785 -0.323607 2.792999 C -3.515982 1.605914 -0.705624 H -3.891799 0.666224 -1.111996 H -4.276581 2.038312 -0.051765 H -3.299769 2.294764 -1.521742 C 1.308223 2.543910 0.078412 H 1.904462 2.717109 0.977494 O 1.089846 3.806968 -0.494121 C -0.682272 -2.581292 -0.286118 C 1.531790 -2.129834 0.314792 C 1.677750 -1.154554 -0.731191 C 0.570626 -0.945455 -1.506311 H 0.574720 -0.225398 -2.316436 N -0.588382 -1.621029 -1.309506 N 0.401075 -2.824153 0.489741 O -1.768840 -3.187230 -0.135868 C 2.920744 -0.350126 -0.956767 H 3.827473 -0.877066 -0.646540 H 3.036355 -0.085237 -2.011097 N 2.554851 -2.418126 1.147085 H 3.378881 -1.837023 1.187795 H 2.377999 -3.034631 1.928801 C -1.775088 -1.354240 -2.130336 H -1.974181 -2.202694 -2.790027 H -2.637077 -1.201923 -1.482163 H -1.597987 -0.458727 -2.725301 O 2.975787 0.871835 -0.176348 O 2.149602 1.851606 -0.886112 H 0.653683 3.718205 -1.357532 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_201.log 39 Optimized geometry from 1m5fC_1m5hpmC_201.log C 5.366486 0.094787 -0.602252 C 3.624390 1.461321 0.152140 C 2.749075 0.334817 0.332937 C 3.273718 -0.889832 0.035689 H 2.701662 -1.803327 0.131942 N 4.548340 -1.032052 -0.410584 N 4.874196 1.321332 -0.302932 O 6.528232 -0.077539 -1.039402 N 3.197407 2.716126 0.406304 H 2.358445 2.875467 0.946619 H 3.868958 3.470010 0.345871 C 5.090838 -2.356743 -0.741381 H 5.982496 -2.552150 -0.142985 H 4.333295 -3.108352 -0.522638 H 5.354775 -2.397865 -1.800000 C 1.324198 0.531169 0.785272 H 0.794962 1.225762 0.121688 O 1.326431 1.043798 2.104755 C -5.561018 -0.049545 -0.147312 C -3.685383 -1.412364 0.160130 C -2.801228 -0.404419 -0.362483 C -3.388130 0.776412 -0.724678 H -2.805465 1.602276 -1.117318 N -4.724159 0.977459 -0.624778 N -5.008048 -1.222761 0.244153 O -6.793665 0.167050 -0.094254 C -1.325708 -0.591157 -0.504813 H -1.061082 -1.576821 -0.901561 H -0.894817 0.182108 -1.147684 N -3.208596 -2.602445 0.571295 H -2.217455 -2.780429 0.642949 H -3.847037 -3.274547 0.974706 C -5.334215 2.252213 -1.023047 H -6.014969 2.095623 -1.862357 H -5.892228 2.671144 -0.183816 H -4.542021 2.940323 -1.316077 O -0.766223 -0.470684 0.833423 O 0.665904 -0.731566 0.719534 H 0.442944 1.398751 2.292794 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_2.log 39 Optimized geometry from 1m5fC_1m5hpmC_2.log C -2.972977 1.785340 -0.503833 C -3.121841 -0.553520 -0.477899 C -2.103395 -0.654571 0.527270 C -1.551212 0.523606 0.947320 H -0.750534 0.542443 1.677659 N -1.957242 1.722159 0.470289 N -3.525237 0.634251 -0.951871 O -3.325047 2.913436 -0.920150 N -3.720840 -1.642391 -0.998115 H -3.468528 -2.582004 -0.730880 H -4.419279 -1.519867 -1.718496 C -1.305978 2.969264 0.891188 H -0.912308 3.491004 0.017450 H -2.027316 3.614574 1.396954 H -0.489163 2.726911 1.570150 C -1.562245 -1.942433 1.085500 H -2.050015 -2.828789 0.674230 O -1.646486 -1.912120 2.487770 C 3.805285 0.809674 0.170497 C 2.874748 -1.231862 -0.486268 C 1.620933 -0.616514 -0.822448 C 1.544415 0.730795 -0.618084 H 0.645425 1.291827 -0.841941 N 2.594092 1.449512 -0.142702 N 3.910137 -0.530023 -0.010746 O 4.749958 1.506483 0.611691 C 0.454029 -1.370885 -1.377626 H -0.388841 -0.697712 -1.551866 H 0.699469 -1.878198 -2.318669 N 3.052069 -2.557189 -0.665770 H 2.257377 -3.160321 -0.827529 H 3.912054 -2.978627 -0.340409 C 2.493019 2.900506 0.059753 H 2.652772 3.141929 1.112475 H 3.247472 3.411725 -0.541382 H 1.499727 3.228868 -0.243339 O 0.040161 -2.499798 -0.560874 O -0.133179 -2.088530 0.826089 H -1.411106 -2.790159 2.829567 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_99.log 39 Optimized geometry from 1m5fC_1m5hpmC_99.log C -3.871326 0.951028 -1.253181 C -2.589598 -0.983786 -0.961419 C -2.461503 -0.751074 0.452070 C -3.057536 0.381350 0.926999 H -3.027306 0.657396 1.973537 N -3.739791 1.230184 0.118419 N -3.282385 -0.159589 -1.756277 O -4.529150 1.747517 -1.962637 N -2.034895 -2.064210 -1.547358 H -2.094428 -2.150166 -2.553119 H -1.378990 -2.660499 -1.064786 C -4.367449 2.447680 0.647663 H -4.149150 2.519665 1.712617 H -3.967989 3.322732 0.131809 H -5.447938 2.406620 0.495704 C -1.671905 -1.681018 1.343413 H -1.826539 -2.725893 1.057538 O -1.995172 -1.601624 2.709306 C 4.754809 0.023291 -0.532930 C 2.573651 -0.819275 -0.630490 C 2.038856 0.324955 0.060516 C 2.951678 1.275761 0.423647 H 2.651384 2.181005 0.940306 N 4.275390 1.155500 0.148772 N 3.877919 -0.937892 -0.910066 O 5.984323 -0.055610 -0.765585 C 0.581959 0.541533 0.348692 H 0.405048 1.588936 0.611577 H -0.056414 0.289658 -0.501534 N 1.761863 -1.809443 -1.055049 H 2.187124 -2.633729 -1.458743 H 0.831724 -1.899595 -0.668702 C 5.235128 2.196268 0.538529 H 5.968490 1.784533 1.235007 H 5.753801 2.571323 -0.345664 H 4.693540 3.010981 1.018207 O 0.101208 -0.164611 1.522144 O -0.250451 -1.534826 1.145857 H -1.735715 -0.731850 3.053426 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_194.log 39 Optimized geometry from 1m5fC_1m5hpmC_194.log C -4.256957 1.361450 0.410526 C -2.378548 0.826272 -0.876498 C -2.401221 -0.540644 -0.430427 C -3.380963 -0.870791 0.461310 H -3.483575 -1.874254 0.853133 N -4.290191 0.038835 0.891053 N -3.283847 1.719255 -0.461911 O -5.129115 2.163932 0.815658 N -1.451670 1.250126 -1.760802 H -0.620427 0.702561 -1.934131 H -1.422926 2.235129 -1.989203 C -5.346179 -0.333764 1.842248 H -5.242221 -1.390755 2.085046 H -5.253127 0.262725 2.751898 H -6.327000 -0.155314 1.397553 C -1.431374 -1.563101 -0.958323 H -1.430275 -1.591941 -2.055258 O -1.711852 -2.835923 -0.432675 C 4.209713 1.379333 0.656309 C 3.798429 -0.914224 0.849974 C 2.736072 -0.865191 -0.113577 C 2.480795 0.358804 -0.655533 H 1.700378 0.506429 -1.390719 N 3.181272 1.468707 -0.291786 N 4.492667 0.173476 1.206576 O 4.838707 2.423476 0.959602 C 1.947785 -2.096455 -0.497544 H 2.554855 -2.790970 -1.092594 H 1.584193 -2.631971 0.388184 N 4.148778 -2.081843 1.427803 H 4.879230 -2.085298 2.126580 H 3.660909 -2.945277 1.240908 C 2.868880 2.782924 -0.866906 H 2.597337 3.480905 -0.072440 H 3.736611 3.173992 -1.402129 H 2.032893 2.674435 -1.557216 O 0.847744 -1.811522 -1.356549 O -0.146201 -1.091003 -0.536577 H -1.218790 -3.489649 -0.951163 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_95.log 39 Optimized geometry from 1m5fC_1m5hpmC_95.log C 5.425927 -0.003169 -0.499925 C 3.730689 1.441345 0.217386 C 2.767533 0.372803 0.263256 C 3.221217 -0.861267 -0.105399 H 2.577567 -1.730865 -0.125247 N 4.510413 -1.068459 -0.478475 N 4.999641 1.235129 -0.152507 O 6.608345 -0.238814 -0.841852 N 3.372070 2.708988 0.509958 H 4.096176 3.414388 0.541474 H 2.512764 2.886550 1.011916 C 4.985214 -2.403836 -0.863237 H 5.377276 -2.377167 -1.881738 H 5.776457 -2.726609 -0.183681 H 4.150263 -3.101760 -0.811465 C 1.327352 0.635012 0.633158 H 0.833877 1.273611 -0.110217 O 1.283322 1.262732 1.900867 C -5.580458 -0.068737 -0.039125 C -3.661478 -1.347118 0.348448 C -2.831927 -0.415824 -0.368989 C -3.466202 0.681630 -0.881065 H -2.926406 1.446560 -1.428161 N -4.801365 0.870154 -0.742204 N -4.979333 -1.161591 0.490397 O -6.809561 0.145852 0.072658 C -1.359492 -0.599095 -0.542354 H -1.095240 -1.620079 -0.837626 H -0.956429 0.105350 -1.275927 N -3.132541 -2.460743 0.891533 H -2.133364 -2.594494 0.950085 H -3.726782 -3.066476 1.441602 C -5.471826 2.041086 -1.322444 H -5.951534 2.623882 -0.533911 H -4.727247 2.653524 -1.830097 H -6.229847 1.716266 -2.037929 O -0.772121 -0.331263 0.761012 O 0.654596 -0.621454 0.661419 H 0.404334 1.659562 2.008936 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_121.log 39 Optimized geometry from 1m5fC_1m5hpmC_121.log C -0.647086 2.272534 0.757145 C 0.536923 0.428287 1.577549 C 1.611669 0.638538 0.649727 C 1.459190 1.686316 -0.216593 H 2.206007 1.913932 -0.967285 N 0.380519 2.501443 -0.178483 N -0.518317 1.247859 1.633879 O -1.638708 3.035662 0.749509 N 0.568902 -0.591276 2.471723 H 1.128785 -1.405524 2.254035 H -0.295699 -0.779224 2.964319 C 0.215935 3.588820 -1.151465 H 1.100449 3.624498 -1.786939 H -0.669522 3.407216 -1.763865 H 0.099951 4.540023 -0.628867 C 2.835124 -0.245258 0.563106 H 3.060182 -0.715151 1.526844 O 3.968944 0.422112 0.051988 C -2.563200 -0.285051 -0.717100 C -0.446908 -0.803268 -1.569610 C -0.289087 -1.906634 -0.662509 C -1.328425 -2.116987 0.202720 H -1.305707 -2.922361 0.928850 N -2.439720 -1.343185 0.201992 N -1.558264 -0.059753 -1.597642 O -3.608559 0.404059 -0.694518 C 0.902671 -2.816621 -0.621095 H 0.627167 -3.780703 -0.183428 H 1.325917 -3.000100 -1.613390 N 0.519920 -0.499809 -2.470670 H 0.428507 0.392041 -2.941943 H 1.468381 -0.789647 -2.266935 C -3.541899 -1.587782 1.140234 H -3.715657 -0.696556 1.746002 H -4.452515 -1.830772 0.588654 H -3.270761 -2.422239 1.786311 O 1.967463 -2.388804 0.260748 O 2.689047 -1.308534 -0.409079 H 4.098292 1.244290 0.550205 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_213.log 39 Optimized geometry from 1m5fC_1m5hpmC_213.log C -3.703320 1.479371 -1.002532 C -3.169247 -0.784577 -0.768734 C -2.515065 -0.554525 0.489067 C -2.469676 0.739475 0.916055 H -1.986821 1.016537 1.844536 N -3.031064 1.749200 0.202193 N -3.743058 0.204928 -1.462274 O -4.239004 2.434381 -1.613035 N -3.249143 -2.029379 -1.285732 H -2.651946 -2.767419 -0.939825 H -3.644210 -2.138025 -2.210445 C -2.971520 3.138589 0.673998 H -2.470951 3.760850 -0.070382 H -3.980747 3.521798 0.837210 H -2.412279 3.167462 1.608691 C -1.927731 -1.685582 1.301451 H -2.672331 -2.480062 1.455193 O -1.393408 -1.260148 2.538756 C 4.345355 0.870699 -0.701203 C 3.000323 -1.027102 -0.937413 C 2.352072 -0.790791 0.324301 C 2.744326 0.332599 0.997933 H 2.304962 0.602884 1.951639 N 3.707701 1.158796 0.520876 N 3.962067 -0.222140 -1.404929 O 5.245535 1.646461 -1.097217 C 1.306503 -1.692446 0.896410 H 1.569273 -2.751326 0.796782 H 1.124170 -1.462180 1.948169 N 2.669920 -2.095028 -1.688575 H 1.864366 -2.662027 -1.467103 H 3.096440 -2.203567 -2.598821 C 4.127813 2.353703 1.264564 H 5.184319 2.275725 1.528589 H 3.979252 3.243312 0.649782 H 3.527804 2.430559 2.170633 O 0.097281 -1.440109 0.131008 O -0.915484 -2.393860 0.596503 H -2.124620 -1.089423 3.152943 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_195.log 39 Optimized geometry from 1m5fC_1m5hpmC_195.log C -1.222012 -2.371519 0.520914 C -1.314414 -0.249049 1.503967 C -2.118764 0.274927 0.432646 C -2.351084 -0.583676 -0.605391 H -2.890251 -0.279468 -1.495819 N -1.927780 -1.870274 -0.590196 N -0.928651 -1.530958 1.540077 O -0.887129 -3.577551 0.515593 N -0.929158 0.521997 2.543334 H -0.977968 1.528624 2.493823 H -0.277698 0.125405 3.207645 C -2.119336 -2.751494 -1.748613 H -1.148589 -3.087873 -2.118924 H -2.713419 -3.621415 -1.462068 H -2.636655 -2.196642 -2.530672 C -2.645334 1.694564 0.406423 H -2.548503 2.169145 1.384412 O -3.997362 1.838408 0.058783 C 3.455785 -0.399564 0.205594 C 2.489219 1.689427 -0.211558 C 1.344689 1.093730 -0.845035 C 1.340876 -0.270808 -0.908943 H 0.523768 -0.815179 -1.367276 N 2.359333 -1.020069 -0.419519 N 3.494559 0.953484 0.279339 O 4.362946 -1.126885 0.673728 C 0.178699 1.871168 -1.368293 H 0.471961 2.699049 -2.024088 H -0.499674 1.210993 -1.910701 N 2.592711 3.028323 -0.099806 H 1.827684 3.639126 -0.346180 H 3.380307 3.423723 0.395652 C 2.310143 -2.487065 -0.463904 H 3.195404 -2.871658 -0.973311 H 2.276953 -2.886766 0.551484 H 1.414004 -2.790036 -1.003490 O -0.528719 2.423972 -0.218853 O -1.941952 2.526825 -0.563548 H -4.177467 1.433453 -0.805572 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_214.log 39 Optimized geometry from 1m5fC_1m5hpmC_214.log C 5.534508 0.243355 -0.319586 C 3.407788 1.125478 -0.725584 C 2.801071 0.238285 0.230889 C 3.642464 -0.627087 0.868722 H 3.291753 -1.321837 1.621661 N 4.973299 -0.651523 0.610350 N 4.722942 1.113560 -0.967710 O 6.770264 0.197478 -0.517040 N 2.665203 2.032402 -1.392481 H 1.657988 1.959162 -1.416633 H 3.114908 2.589982 -2.106593 C 5.867196 -1.586014 1.306557 H 6.611862 -1.032307 1.881775 H 5.273077 -2.205697 1.977243 H 6.377464 -2.219693 0.578851 C 1.327618 0.312874 0.557679 H 1.026397 1.336883 0.801206 O 0.912782 -0.475928 1.642575 C -5.616757 0.120661 0.165258 C -4.019514 -1.388978 -0.635548 C -2.933864 -0.509758 -0.296424 C -3.285697 0.669372 0.294256 H -2.549266 1.400033 0.603261 N -4.586613 1.001489 0.522819 N -5.297649 -1.064691 -0.407846 O -6.803688 0.461642 0.390708 C -1.498189 -0.894063 -0.545348 H -1.116660 -1.552063 0.243416 H -1.386421 -1.400584 -1.511596 N -3.786193 -2.589042 -1.203897 H -4.569246 -3.193049 -1.413058 H -2.853945 -2.944453 -1.353612 C -4.942888 2.279870 1.151301 H -5.570692 2.865857 0.476900 H -5.488553 2.100095 2.079775 H -4.027539 2.830256 1.367018 O -0.725597 0.319240 -0.565074 O 0.677979 -0.077036 -0.662019 H 1.015615 -1.415076 1.415525 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_173.log 39 Optimized geometry from 1m5fC_1m5hpmC_173.log C 5.396451 0.655496 0.004588 C 3.132657 1.122698 0.368833 C 2.778209 -0.266524 0.264772 C 3.799889 -1.131703 -0.010701 H 3.631104 -2.195272 -0.118795 N 5.079204 -0.708467 -0.144961 N 4.399505 1.538154 0.250504 O 6.594866 1.001280 -0.105013 N 2.200847 2.065296 0.613329 H 1.214647 1.863190 0.545262 H 2.483603 3.036225 0.614296 C 6.166468 -1.650571 -0.441119 H 5.749621 -2.653952 -0.520199 H 6.645135 -1.376958 -1.383414 H 6.910349 -1.623579 0.357287 C 1.367840 -0.759552 0.436350 H 0.862436 -0.291918 1.289524 O 1.345349 -2.158229 0.563708 C -5.613992 0.039763 0.069176 C -3.789368 1.486216 -0.146869 C -2.854974 0.394844 -0.185784 C -3.391268 -0.853395 -0.066612 H -2.781636 -1.747552 -0.069884 N -4.733448 -1.049647 0.061909 N -5.107928 1.293477 -0.029969 O -6.845070 -0.183266 0.175115 C -1.377160 0.647447 -0.333670 H -1.176420 1.319128 -1.177476 H -0.966181 1.095616 0.580638 N -3.359291 2.761769 -0.232717 H -4.031074 3.513051 -0.154910 H -2.378737 3.000935 -0.247468 C -5.291963 -2.402081 0.183375 H -5.971840 -2.600983 -0.647654 H -4.473928 -3.121832 0.167207 H -5.841392 -2.493478 1.122493 O -0.735400 -0.612141 -0.582033 O 0.687160 -0.335750 -0.764179 H 0.460118 -2.417668 0.861616 charge=0 mult=1 mol=1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5hpmC_69.log 39 Optimized geometry from 1m5fC_1m5hpmC_69.log C -5.532119 -0.209293 -0.325170 C -3.430198 -1.154115 -0.719397 C -2.805053 -0.283523 0.237795 C -3.618458 0.623107 0.855409 H -3.240646 1.323141 1.589231 N -4.946460 0.683824 0.592206 N -4.744181 -1.106626 -0.965105 O -6.766562 -0.133169 -0.521369 N -2.709492 -2.078296 -1.386978 H -3.170099 -2.618396 -2.107546 H -1.700630 -2.034234 -1.405948 C -5.813513 1.656524 1.270166 H -5.200456 2.274203 1.925417 H -6.308713 2.287603 0.529991 H -6.570975 1.134644 1.858419 C -1.338174 -0.374910 0.553434 H -1.018063 -1.408628 0.729513 O -1.014941 0.433701 1.654878 C 5.617918 -0.109409 0.128034 C 4.007040 1.411562 -0.622528 C 2.927133 0.531264 -0.267972 C 3.288970 -0.652280 0.307980 H 2.557421 -1.383878 0.626570 N 4.593515 -0.988460 0.506378 N 5.289106 1.082258 -0.426264 O 6.808670 -0.457267 0.319841 C 1.486946 0.912092 -0.494298 H 1.104088 1.544076 0.314748 H 1.364409 1.443848 -1.445252 N 3.764313 2.616624 -1.176359 H 4.544281 3.222792 -1.390953 H 2.830163 2.980771 -1.289173 C 4.961260 -2.274600 1.112070 H 5.552437 -2.105291 2.014012 H 4.049947 -2.813811 1.369230 H 5.549344 -2.865795 0.406898 O 0.724407 -0.307710 -0.543148 O -0.682928 0.078039 -0.648607 H -0.129780 0.186418 1.961804 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_2.log 38 Optimized geometry from 1m5fC_1m5pcaC_2.log C -5.405389 0.582948 0.235593 C -3.122441 1.081917 0.084996 C -2.801381 -0.279598 -0.256501 C -3.849590 -1.153964 -0.321202 H -3.708288 -2.195587 -0.578189 N -5.123053 -0.760340 -0.084046 N -4.385425 1.469043 0.311253 O -6.598490 0.903691 0.440198 N -2.165930 2.022431 0.169333 H -1.176253 1.791584 0.161019 H -2.438254 2.954895 0.450828 C -6.243258 -1.705085 -0.185938 H -5.850381 -2.682605 -0.463273 H -6.759850 -1.776004 0.773156 H -6.948671 -1.362822 -0.945491 C -1.400754 -0.722166 -0.570820 H -0.917545 -0.088492 -1.322152 O -1.369252 -2.066503 -0.952989 C 5.575761 -0.016499 -0.116592 C 3.704846 1.383549 -0.272043 C 2.815809 0.309533 0.121575 C 3.408923 -0.909291 0.389994 H 2.830678 -1.769945 0.701995 N 4.730907 -1.089818 0.286461 N 5.024289 1.187592 -0.380514 O 6.797146 -0.243740 -0.205129 N 3.242401 2.608247 -0.547601 H 2.256410 2.817496 -0.461005 H 3.896896 3.326812 -0.827342 C 5.352030 -2.391177 0.576838 H 5.883281 -2.747193 -0.307050 H 6.058444 -2.284089 1.401593 H 4.568498 -3.097331 0.847597 C 1.373001 0.489680 0.225737 O 0.771835 1.551704 0.129587 O 0.728193 -0.712868 0.428738 O -0.688575 -0.523380 0.687095 H -0.529496 -2.237109 -1.405712 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_14.log 38 Optimized geometry from 1m5fC_1m5pcaC_14.log C 5.395086 0.630505 -0.065520 C 3.103023 1.075042 0.105052 C 2.793724 -0.325865 0.220789 C 3.850317 -1.190501 0.156192 H 3.716781 -2.261515 0.237335 N 5.122901 -0.750984 0.009610 N 4.364630 1.506839 -0.019162 O 6.587907 0.993910 -0.177013 N 2.133554 2.006976 0.146671 H 1.152007 1.767770 0.032552 H 2.403063 2.971541 0.005334 C 6.252666 -1.689635 -0.038134 H 5.867212 -2.706229 0.033206 H 6.797278 -1.568783 -0.976214 H 6.930096 -1.494939 0.795629 C 1.395015 -0.815735 0.460448 H 0.896233 -0.272225 1.270020 O 1.371183 -2.194218 0.693131 C -5.563799 -0.012187 0.157135 C -3.714924 1.424821 0.099701 C -2.811258 0.321954 -0.160073 C -3.387899 -0.929957 -0.259560 H -2.798336 -1.815765 -0.460573 N -4.704976 -1.116272 -0.111878 N -5.030649 1.225119 0.245930 O -6.779586 -0.244631 0.296228 N -3.269371 2.682235 0.199778 H -3.929873 3.426635 0.379144 H -2.282950 2.885208 0.103187 C -5.307398 -2.453481 -0.223923 H -5.797624 -2.714218 0.715473 H -6.045590 -2.453722 -1.027362 H -4.520546 -3.173624 -0.444001 C -1.372419 0.509375 -0.308417 O -0.776639 1.576167 -0.232240 O -0.725127 -0.686012 -0.545180 O 0.695367 -0.484051 -0.775348 H 0.521969 -2.422877 1.100864 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_90.log 38 Optimized geometry from 1m5fC_1m5pcaC_90.log C -1.253854 2.242715 -1.289528 C -2.602354 0.355257 -0.976401 C -2.285084 0.299201 0.423127 C -1.403904 1.240013 0.879631 H -1.080988 1.261860 1.912255 N -0.880155 2.186393 0.067713 N -2.114360 1.313824 -1.771824 O -0.767224 3.149193 -2.002377 N -3.438119 -0.542853 -1.542652 H -3.518652 -0.531119 -2.551326 H -3.630117 -1.422962 -1.085018 C 0.103827 3.156539 0.567295 H 1.012826 3.098451 -0.033463 H -0.301737 4.168292 0.500251 H 0.334659 2.919670 1.605373 C -2.794700 -0.785214 1.329264 H -3.838156 -1.056086 1.122613 O -2.615717 -0.419269 2.667237 C 3.659722 0.015453 -0.043908 C 2.133147 -1.370234 -1.154606 C 1.183137 -1.266788 -0.066791 C 1.549753 -0.457716 0.990399 H 0.892243 -0.289225 1.832943 N 2.731258 0.169958 1.024110 N 3.320927 -0.755625 -1.100471 O 4.750214 0.610063 0.047258 N 1.859341 -2.090413 -2.248485 H 0.953435 -2.525368 -2.364741 H 2.543351 -2.133574 -2.991889 C 3.071781 1.088934 2.120647 H 3.218012 2.094560 1.722844 H 2.253589 1.088505 2.839613 H 3.989824 0.756280 2.606920 C -0.131901 -1.895194 -0.105512 O -0.668467 -2.395670 -1.080999 O -0.723111 -1.882893 1.148707 O -2.160019 -2.070942 1.047366 H -3.083382 -1.059921 3.225659 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_132.log 38 Optimized geometry from 1m5fC_1m5pcaC_132.log C -1.181588 2.304647 1.138891 C -2.673977 0.532308 0.793854 C -2.251630 0.384372 -0.575478 C -1.287048 1.251092 -1.007257 H -0.893339 1.199640 -2.016171 N -0.760504 2.203683 -0.203481 N -2.143241 1.466201 1.593353 O -0.648344 3.176047 1.862174 N -3.621405 -0.263670 1.315146 H -4.080797 -0.964908 0.751573 H -3.886801 -0.152582 2.284127 C 0.314412 3.087870 -0.674100 H -0.014589 4.128217 -0.632965 H 1.194221 2.968905 -0.039991 H 0.562308 2.823265 -1.701648 C -2.662407 -0.731407 -1.480993 H -2.287318 -0.571692 -2.495671 O -4.038408 -0.962938 -1.448357 C 3.778852 -0.084409 0.030661 C 2.185728 -1.342946 1.196676 C 1.247595 -1.252649 0.097514 C 1.659510 -0.523766 -1.000482 H 1.016581 -0.373880 -1.857700 N 2.868710 0.047942 -1.055512 N 3.400175 -0.785814 1.121229 O 4.891689 0.464653 -0.076704 N 1.875881 -1.996764 2.322334 H 2.552258 -2.026685 3.073449 H 0.947026 -2.372722 2.460055 C 3.250501 0.909313 -2.184135 H 3.420058 1.925911 -1.825160 H 4.164349 0.532079 -2.644794 H 2.440875 0.903867 -2.912736 C -0.097435 -1.812446 0.162970 O -0.675430 -2.194051 1.167905 O -0.663616 -1.891477 -1.100417 O -2.102035 -2.028952 -1.017812 H -4.278056 -1.558580 -2.176885 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_107.log 38 Optimized geometry from 1m5fC_1m5pcaC_107.log C -1.932614 -1.841869 -1.319956 C -1.372464 0.434322 -1.385394 C -2.282138 0.736974 -0.309047 C -2.993415 -0.320381 0.189988 H -3.690728 -0.193751 1.010797 N -2.859348 -1.576011 -0.291235 N -1.223543 -0.816182 -1.843789 O -1.807696 -3.023822 -1.713450 N -0.642597 1.388530 -1.991728 H -0.654557 2.337331 -1.644209 H 0.086319 1.104062 -2.632688 C -3.624575 -2.697167 0.269073 H -4.294332 -2.315630 1.039161 H -4.206991 -3.176423 -0.519685 H -2.941029 -3.428630 0.704951 C -2.410506 2.053512 0.406697 H -3.386572 2.145247 0.898813 O -2.162297 3.126489 -0.458733 C 3.810001 -0.620427 -0.278413 C 2.176676 -1.012849 1.353482 C 1.452783 0.182911 0.976546 C 1.977332 0.909756 -0.074306 H 1.500384 1.809620 -0.437111 N 3.098729 0.537043 -0.702290 N 3.314188 -1.359710 0.737883 O 4.865686 -0.900348 -0.877464 N 1.738592 -1.810026 2.334687 H 2.268147 -2.639430 2.567414 H 0.866470 -1.609249 2.807048 C 3.624974 1.298144 -1.845544 H 2.943588 2.120178 -2.061601 H 4.614691 1.689037 -1.603886 H 3.700326 0.642914 -2.714587 C 0.205431 0.582450 1.619103 O -0.420435 -0.059166 2.448718 O -0.197699 1.829329 1.172321 O -1.555364 2.125305 1.585901 H -2.354325 3.954671 0.009171 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_45.log 38 Optimized geometry from 1m5fC_1m5pcaC_45.log C -0.341548 2.334281 0.472061 C -2.325715 1.093526 0.548997 C -2.055949 0.500941 -0.737630 C -0.929311 0.937590 -1.378333 H -0.641379 0.541214 -2.346107 N -0.102402 1.860024 -0.834722 N -1.479718 1.967321 1.108824 O 0.504815 3.098811 0.985769 N -3.439673 0.786093 1.231478 H -4.115435 0.133947 0.859005 H -3.578164 1.177647 2.153072 C 1.138242 2.267471 -1.509265 H 1.205741 1.745279 -2.462581 H 1.129446 3.345682 -1.680371 H 1.998715 2.014097 -0.888008 C -2.791916 -0.664871 -1.316096 H -2.461716 -0.867180 -2.338354 O -4.176926 -0.530554 -1.218364 C 3.442106 -0.299738 0.163322 C 1.652108 -0.799624 1.586789 C 0.857992 -1.300760 0.482928 C 1.441856 -1.236304 -0.768069 H 0.910018 -1.541040 -1.660570 N 2.687975 -0.783403 -0.944874 N 2.892041 -0.333211 1.395429 O 4.584985 0.138136 -0.064809 N 1.172782 -0.778982 2.834843 H 0.219196 -1.063738 3.019145 H 1.743098 -0.386772 3.572113 C 3.270682 -0.646891 -2.287080 H 4.196870 -1.220282 -2.345617 H 2.555943 -1.023034 -3.017776 H 3.483235 0.405418 -2.483830 C -0.531794 -1.701329 0.646716 O -1.169872 -1.679492 1.687332 O -1.100251 -2.119203 -0.555720 O -2.532763 -1.907607 -0.528776 H -4.602998 -1.192605 -1.786472 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_95.log 38 Optimized geometry from 1m5fC_1m5pcaC_95.log C -2.276626 2.191987 0.042939 C -2.872953 0.074912 -0.757312 C -2.256305 -0.578524 0.363633 C -1.658858 0.236902 1.281948 H -1.140208 -0.157863 2.145387 N -1.677222 1.587035 1.161726 N -2.882965 1.407202 -0.880352 O -2.229582 3.439444 -0.057757 N -3.485539 -0.632339 -1.728051 H -3.828832 -0.134210 -2.538601 H -3.360892 -1.631191 -1.807960 C -0.956299 2.440466 2.115812 H -0.155670 2.976270 1.601584 H -1.642009 3.163753 2.560777 H -0.532712 1.809270 2.896264 C -2.153736 -2.074352 0.474461 H -3.118976 -2.587105 0.364744 O -1.523198 -2.412815 1.673366 C 3.358616 1.329253 -0.215219 C 3.082907 -0.973347 0.112170 C 1.701205 -0.911684 -0.313901 C 1.218853 0.340238 -0.650040 H 0.193845 0.489532 -0.962223 N 1.990376 1.431589 -0.600044 N 3.851924 0.121644 0.137255 O 4.038955 2.371958 -0.215228 N 3.639935 -2.130114 0.488574 H 4.607907 -2.137949 0.781461 H 3.085790 -2.975529 0.535254 C 1.459940 2.760099 -0.944211 H 1.987155 3.147881 -1.817533 H 0.396576 2.668701 -1.162697 H 1.606538 3.439127 -0.103666 C 0.830394 -2.080619 -0.341245 O 1.065887 -3.182257 0.129272 O -0.337183 -1.781806 -1.024131 O -1.446548 -2.649785 -0.672944 H -1.563557 -3.375712 1.778627 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_102.log 38 Optimized geometry from 1m5fC_1m5pcaC_102.log C -3.363355 1.668180 -0.193168 C -3.220476 -0.624328 -0.635584 C -2.247612 -0.815600 0.402725 C -1.841270 0.308485 1.062876 H -1.086185 0.275339 1.837379 N -2.363308 1.528491 0.785940 N -3.760519 0.573703 -0.885888 O -3.842603 2.807396 -0.396717 N -3.646482 -1.659347 -1.389691 H -3.142457 -2.534431 -1.404713 H -4.256231 -1.459417 -2.171867 C -1.874868 2.734849 1.466059 H -1.498040 3.446635 0.729175 H -2.686093 3.199296 2.030260 H -1.069518 2.453582 2.143662 C -1.653275 -2.162970 0.701538 H -2.414488 -2.950311 0.790116 O -0.846663 -2.086112 1.839091 C 3.578797 1.687124 -0.191637 C 3.510430 -0.647631 -0.023839 C 2.082845 -0.664786 -0.262029 C 1.474328 0.564195 -0.429171 H 0.407534 0.653768 -0.584595 N 2.168969 1.707765 -0.392940 N 4.198400 0.499782 -0.012588 O 4.179225 2.778041 -0.182383 N 4.192701 -1.779758 0.184801 H 5.185506 -1.727332 0.370194 H 3.709458 -2.666130 0.251513 C 1.500430 3.010959 -0.531060 H 1.950985 3.566457 -1.354340 H 0.445141 2.840401 -0.736388 H 1.612766 3.579700 0.393648 C 1.299268 -1.894430 -0.266639 O 1.663138 -2.992343 0.124908 O 0.052669 -1.667347 -0.824823 O -0.904283 -2.686178 -0.435362 H -0.570028 -2.983934 2.080379 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_108.log 38 Optimized geometry from 1m5fC_1m5pcaC_108.log C 5.459800 -0.414645 -0.043514 C 3.192632 -0.994275 0.056629 C 2.802731 0.390666 0.151301 C 3.808296 1.314368 0.111919 H 3.606922 2.378283 0.170186 N 5.107688 0.950071 0.009980 N 4.481108 -1.351261 -0.025375 O 6.674702 -0.706872 -0.114181 N 2.277649 -1.978740 0.057664 H 1.285045 -1.782981 -0.012188 H 2.594667 -2.930757 -0.068384 C 6.180741 1.951685 -0.019057 H 6.746526 1.864059 -0.948434 H 5.734101 2.943223 0.046450 H 6.854276 1.796219 0.825831 C 1.388299 0.840148 0.338029 H 1.297788 1.929717 0.358071 O 0.830891 0.266511 1.490498 C -5.530231 0.164320 0.163690 C -3.752363 -1.354748 0.032677 C -2.804712 -0.290361 -0.228431 C -3.319336 0.991196 -0.261312 H -2.690426 1.854782 -0.438072 N -4.622856 1.235613 -0.074342 N -5.053694 -1.097799 0.212804 O -6.733631 0.446700 0.318938 N -3.361978 -2.632360 0.102091 H -4.049635 -3.348830 0.292427 H -2.386208 -2.874737 -0.011563 C -5.157354 2.606231 -0.104092 H -5.633529 2.834533 0.850675 H -4.334322 3.297379 -0.281008 H -5.893750 2.696594 -0.904174 C -1.382557 -0.546495 -0.433779 O -0.832617 -1.636963 -0.372461 O -0.696521 0.617778 -0.729583 O 0.719141 0.353492 -0.869241 H 0.061726 0.790139 1.764320 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_5.log 38 Optimized geometry from 1m5fC_1m5pcaC_5.log C -5.394606 0.648848 0.054778 C -3.095311 1.065424 -0.094775 C -2.798587 -0.340797 -0.203638 C -3.869910 -1.188241 -0.168770 H -3.759530 -2.260982 -0.268145 N -5.139518 -0.734176 -0.033941 N -4.352767 1.511673 0.020519 O -6.583038 1.027238 0.164493 N -2.117968 1.987831 -0.134305 H -1.137037 1.742825 -0.026748 H -2.380491 2.956510 -0.009371 C -6.280724 -1.659901 -0.001235 H -5.907657 -2.680458 -0.081943 H -6.826986 -1.542571 0.936385 H -6.953282 -1.448744 -0.834858 C -1.397428 -0.850603 -0.442127 H -0.922445 -0.352908 -1.292938 O -1.283552 -2.224660 -0.675447 C 5.571371 -0.013725 -0.158353 C 3.727062 1.428801 -0.092317 C 2.818167 0.325500 0.146586 C 3.389674 -0.929768 0.231174 H 2.795491 -1.816295 0.414457 N 4.706933 -1.118703 0.088246 N 5.043079 1.226626 -0.232612 O 6.787336 -0.248304 -0.292458 N 3.286524 2.689207 -0.175921 H 2.299772 2.894055 -0.087258 H 3.950629 3.433736 -0.340542 C 5.303173 -2.460025 0.184829 H 5.797649 -2.710564 -0.755084 H 6.036453 -2.475251 0.992579 H 4.511831 -3.179653 0.390135 C 1.379290 0.516232 0.290583 O 0.785399 1.583255 0.202989 O 0.731103 -0.675009 0.541558 O -0.689662 -0.466863 0.764922 H -1.582074 -2.712636 0.110571 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_139.log 38 Optimized geometry from 1m5fC_1m5pcaC_139.log C 1.729750 2.509722 0.114773 C 2.794697 0.570419 -0.649970 C 2.254902 -0.207178 0.434678 C 1.460961 0.460984 1.323117 H 0.983485 -0.050578 2.151538 N 1.215419 1.788122 1.210484 N 2.526832 1.875459 -0.779169 O 1.435712 3.721935 0.014537 N 3.582799 0.005482 -1.579654 H 3.948523 0.573876 -2.331383 H 3.846246 -0.967883 -1.526020 C 0.296105 2.474233 2.127271 H 0.817714 3.278997 2.649184 H -0.536629 2.897469 1.562873 H -0.081583 1.752971 2.851600 C 2.386288 -1.689949 0.554029 H 1.866680 -2.058301 1.442969 O 3.717265 -2.112380 0.510855 C -3.628599 0.743521 -0.291681 C -2.940162 -1.441184 0.194586 C -1.591069 -1.158264 -0.245483 C -1.338786 0.136886 -0.657262 H -0.353444 0.452711 -0.975477 N -2.295662 1.072511 -0.668255 N -3.898438 -0.509233 0.136703 O -4.490589 1.639398 -0.367092 N -3.279759 -2.647521 0.663803 H -4.232260 -2.805740 0.964781 H -2.582949 -3.370824 0.783454 C -1.993242 2.463687 -1.036438 H -0.926951 2.545291 -1.242042 H -2.565645 2.746014 -1.921578 H -2.260324 3.124073 -0.210217 C -0.518015 -2.143939 -0.190461 O -0.514874 -3.192576 0.435229 O 0.549195 -1.729049 -0.968146 O 1.787243 -2.388972 -0.621191 H 3.770218 -3.032273 0.816437 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_91.log 38 Optimized geometry from 1m5fC_1m5pcaC_91.log C -1.236313 2.222214 -1.343586 C -2.561804 0.333218 -0.954530 C -2.231791 0.325468 0.445790 C -1.382462 1.309618 0.866125 H -1.072746 1.400326 1.899627 N -0.873812 2.232997 0.017219 N -2.087640 1.265663 -1.787398 O -0.752280 3.098773 -2.094307 N -3.400835 -0.586537 -1.478775 H -3.581232 -1.452100 -0.989898 H -3.499261 -0.606155 -2.485835 C 0.091986 3.239820 0.478776 H -0.324466 4.241724 0.356345 H 0.312742 3.058889 1.530219 H 1.008986 3.161343 -0.107525 C -2.743902 -0.739072 1.386087 H -3.814370 -0.925876 1.249470 O -2.555216 -0.466550 2.746675 C 3.609035 0.024659 -0.027863 C 2.122987 -1.413107 -1.127713 C 1.152839 -1.294978 -0.059309 C 1.489670 -0.453646 0.983157 H 0.813787 -0.273306 1.808438 N 2.658529 0.195823 1.018871 N 3.300602 -0.779864 -1.069237 O 4.689151 0.636565 0.067265 N 1.878975 -2.166975 -2.205690 H 2.577482 -2.222295 -2.934722 H 0.982366 -2.619232 -2.327018 C 2.971481 1.140989 2.101564 H 3.131859 2.135871 1.683185 H 2.134316 1.160163 2.798185 H 3.875708 0.817571 2.619352 C -0.154884 -1.934880 -0.105412 O -0.683111 -2.445844 -1.078990 O -0.753210 -1.924654 1.147768 O -2.199188 -2.045775 1.041503 H -1.606119 -0.386605 2.937419 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_104.log 38 Optimized geometry from 1m5fC_1m5pcaC_104.log C 5.475039 -0.369151 -0.263853 C 3.230625 -1.002785 -0.045741 C 2.841882 0.346882 0.280204 C 3.834256 1.285464 0.290914 H 3.631394 2.327099 0.513696 N 5.123036 0.964136 0.031282 N 4.508238 -1.318362 -0.294891 O 6.678897 -0.622664 -0.493663 N 2.325721 -1.996075 -0.100207 H 1.330066 -1.807098 -0.067884 H 2.634309 -2.911537 -0.399858 C 6.179072 1.984462 0.032067 H 5.736613 2.942502 0.302289 H 6.950866 1.717955 0.756153 H 6.628513 2.053729 -0.960621 C 1.437476 0.745205 0.607247 H 1.338333 1.819936 0.783504 O 0.947835 0.009402 1.696309 C -5.574538 0.170859 0.064730 C -3.778069 -1.331740 0.064616 C -2.830181 -0.266409 -0.190380 C -3.358741 1.003300 -0.318621 H -2.734378 1.864566 -0.521338 N -4.672420 1.238055 -0.205452 N -5.087886 -1.082892 0.184683 O -6.784521 0.447072 0.174682 N -3.379546 -2.602143 0.195613 H -4.069237 -3.317097 0.384700 H -2.401509 -2.843943 0.102824 C -5.224606 2.592656 -0.352938 H -5.731200 2.883221 0.568844 H -4.407103 3.281531 -0.560727 H -5.939338 2.607910 -1.177347 C -1.394911 -0.510487 -0.304322 O -0.849687 -1.604789 -0.313514 O -0.691919 0.675947 -0.396486 O 0.714738 0.421725 -0.622164 H 0.166084 0.459117 2.053720 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_116.log 38 Optimized geometry from 1m5fC_1m5pcaC_116.log C -3.561959 1.607354 0.087100 C -1.772974 0.357183 0.945279 C -2.314040 -0.869139 0.413112 C -3.515031 -0.762680 -0.232960 H -4.007002 -1.629773 -0.659827 N -4.153937 0.420582 -0.385472 N -2.388647 1.532543 0.756934 O -4.154678 2.690577 -0.123035 N -0.643406 0.382903 1.676990 H -0.082057 -0.451763 1.776193 H -0.232924 1.281814 1.893433 C -5.444227 0.510299 -1.080697 H -5.746971 -0.490684 -1.386364 H -6.196157 0.932745 -0.411373 H -5.347054 1.150315 -1.959577 C -1.639354 -2.214227 0.412993 H -2.370188 -3.022622 0.286106 O -0.863409 -2.382266 1.566597 C 3.843307 1.696621 0.000493 C 3.654577 -0.632557 -0.163178 C 2.232233 -0.542956 -0.414160 C 1.698792 0.730884 -0.461020 H 0.648797 0.903739 -0.653203 N 2.450981 1.820770 -0.265828 N 4.397475 0.464895 0.028867 O 4.490265 2.742518 0.199271 N 4.280964 -1.814332 -0.120011 H 5.274419 -1.835571 0.067937 H 3.760975 -2.676493 -0.218569 C 1.858799 3.166956 -0.283817 H 2.331865 3.765193 -1.063989 H 0.792084 3.073677 -0.483403 H 2.013188 3.648399 0.683135 C 1.378166 -1.720195 -0.543321 O 1.710391 -2.882122 -0.366270 O 0.099111 -1.349147 -0.909746 O -0.841703 -2.443944 -0.784708 H -0.472527 -3.270687 1.553328 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_101.log 38 Optimized geometry from 1m5fC_1m5pcaC_101.log C 5.442824 0.159010 -0.276845 C 3.671225 -1.373008 -0.243528 C 2.792559 -0.410312 0.369923 C 3.322234 0.826609 0.614498 H 2.731486 1.618087 1.062862 N 4.605457 1.129287 0.312629 N 4.941359 -1.070856 -0.540306 O 6.626001 0.475335 -0.533249 N 3.245324 -2.609584 -0.553886 H 3.905035 -3.271562 -0.939549 H 2.333936 -2.932030 -0.259910 C 5.163606 2.457683 0.597666 H 5.518448 2.917133 -0.326607 H 4.382555 3.076313 1.037731 H 5.997466 2.368401 1.296586 C 1.349138 -0.655294 0.682621 H 0.927416 0.141541 1.301055 O 1.159739 -1.912429 1.278514 C -5.554025 0.228442 0.075504 C -3.653429 1.576853 -0.155100 C -2.785769 0.418736 -0.219234 C -3.402177 -0.812735 -0.111542 H -2.839557 -1.737287 -0.141321 N -4.727962 -0.929935 0.034872 N -4.978861 1.446002 -0.019341 O -6.782005 0.059257 0.200729 N -3.165111 2.820542 -0.226627 H -3.804814 3.601803 -0.171507 H -2.171642 2.975562 -0.339684 C -5.372042 -2.245664 0.157463 H -5.927276 -2.292542 1.095494 H -6.060641 -2.396762 -0.675610 H -4.600233 -3.014184 0.145249 C -1.338543 0.535902 -0.378147 O -0.705763 1.576800 -0.472834 O -0.733552 -0.708465 -0.406481 O 0.698154 -0.593845 -0.620806 H 0.252182 -1.963230 1.617176 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_9.log 38 Optimized geometry from 1m5fC_1m5pcaC_9.log C 1.243205 2.591656 0.135368 C 2.572001 0.857063 0.975147 C 2.412588 0.086280 -0.226760 C 1.638524 0.647054 -1.204140 H 1.453035 0.142456 -2.142154 N 1.063152 1.861902 -1.055891 N 2.016177 2.065549 1.115783 O 0.678195 3.703313 0.242679 N 3.324244 0.408709 2.002367 H 3.294694 0.934106 2.866839 H 3.576663 -0.566739 2.071329 C 0.168217 2.405691 -2.085670 H -0.842162 2.500939 -1.682197 H 0.521554 3.387305 -2.405435 H 0.158703 1.725161 -2.936119 C 2.948878 -1.307860 -0.373591 H 3.943039 -1.436032 0.072380 O 2.931654 -1.693463 -1.716079 C -3.703356 -0.069410 -0.464321 C -1.634569 -1.039540 -1.002366 C -1.237346 -1.060085 0.391223 C -2.160793 -0.568589 1.293862 H -1.940905 -0.547856 2.354768 N -3.354908 -0.101527 0.914592 N -2.824004 -0.545331 -1.370587 O -4.817064 0.396981 -0.771815 N -0.856671 -1.505332 -1.988681 H -1.175541 -1.398911 -2.942612 H 0.077311 -1.846348 -1.811109 C -4.331721 0.399147 1.892124 H -4.544284 1.450667 1.692434 H -5.254853 -0.177047 1.812028 H -3.911501 0.289227 2.891090 C 0.051155 -1.462917 0.964206 O 0.431791 -1.230741 2.097428 O 0.807576 -2.178503 0.053191 O 2.199241 -2.258413 0.452940 H 3.416478 -2.529057 -1.801569 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_59.log 38 Optimized geometry from 1m5fC_1m5pcaC_59.log C 5.470670 -0.400758 -0.071819 C 3.205052 -0.991858 -0.045452 C 2.806555 0.380493 0.146758 C 3.809663 1.308916 0.164298 H 3.604646 2.366715 0.286703 N 5.110613 0.957047 0.045252 N 4.494132 -1.339686 -0.127118 O 6.686959 -0.685771 -0.136298 N 2.292426 -1.981377 -0.127037 H 2.625670 -2.919443 -0.307542 H 1.307990 -1.788198 -0.285101 C 6.177331 1.965810 0.047586 H 6.853016 1.790192 0.886714 H 6.741368 1.907532 -0.885227 H 5.724084 2.952021 0.141585 C 1.390184 0.823379 0.378531 H 1.309090 1.910617 0.434364 O 0.780427 0.333480 1.543582 C -5.546044 0.162384 0.142406 C -3.756273 -1.346737 0.073438 C -2.811374 -0.281251 -0.191823 C -3.334219 0.995413 -0.264085 H -2.708493 1.859437 -0.450081 N -4.642354 1.234392 -0.105311 N -5.062449 -1.095541 0.224708 O -6.753454 0.439854 0.273747 N -3.358810 -2.620222 0.173716 H -4.045274 -3.337090 0.366997 H -2.379213 -2.858077 0.086847 C -5.187065 2.598157 -0.187350 H -5.682281 2.852623 0.751028 H -4.366820 3.290442 -0.372090 H -5.909764 2.656209 -1.002809 C -1.384283 -0.529583 -0.367620 O -0.823503 -1.612177 -0.265316 O -0.705107 0.629937 -0.690731 O 0.708926 0.364187 -0.826306 H 0.895891 -0.627549 1.620513 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_97.log 38 Optimized geometry from 1m5fC_1m5pcaC_97.log C -0.578412 2.468807 0.316776 C -2.445621 1.179067 -0.260231 C -2.128659 0.187733 0.732909 C -1.019306 0.433282 1.494303 H -0.691975 -0.264195 2.255253 N -0.263314 1.543550 1.331502 N -1.690996 2.269873 -0.430149 O 0.183226 3.447014 0.147541 N -3.534296 1.065032 -1.049011 H -3.635797 1.729018 -1.805891 H -4.022537 0.186272 -1.144449 C 0.979089 1.737903 2.091422 H 1.099576 0.904415 2.781998 H 1.827824 1.775188 1.405714 H 0.930035 2.675079 2.648924 C -2.861618 -1.125980 0.851025 H -3.944694 -1.017362 0.703953 O -2.586234 -1.818544 2.047824 C 3.400225 -0.155366 -0.227232 C 1.648951 -0.164057 -1.780963 C 0.843635 -1.018119 -0.932348 C 1.409107 -1.390258 0.273146 H 0.868491 -1.991687 0.992902 N 2.645173 -1.016529 0.619908 N 2.874790 0.225155 -1.411060 O 4.523037 0.206616 0.170783 N 1.196725 0.272317 -2.961720 H 0.251261 0.064701 -3.256418 H 1.774906 0.901819 -3.502662 C 3.201565 -1.353265 1.937808 H 3.356165 -0.438404 2.512814 H 2.497080 -2.003070 2.454831 H 4.155308 -1.867339 1.811758 C -0.540127 -1.346472 -1.244759 O -1.175147 -0.962658 -2.213561 O -1.097165 -2.176891 -0.273772 O -2.543435 -2.017905 -0.236016 H -2.949439 -1.310921 2.791442 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_6.log 38 Optimized geometry from 1m5fC_1m5pcaC_6.log C 5.554777 -0.419625 0.264407 C 3.423684 -1.382154 0.327672 C 2.839113 -0.242928 -0.326320 C 3.685877 0.786172 -0.629818 H 3.337090 1.683772 -1.124215 N 5.007899 0.727295 -0.345280 N 4.733397 -1.445386 0.594180 O 6.787127 -0.443124 0.482626 N 2.672822 -2.446294 0.673739 H 1.663956 -2.407106 0.661647 H 3.110388 -3.203409 1.181892 C 5.915083 1.826749 -0.701491 H 5.332276 2.631640 -1.147811 H 6.421185 2.192053 0.193744 H 6.661794 1.473908 -1.415692 C 1.383200 -0.188585 -0.688463 H 1.033934 -1.109884 -1.167032 O 1.098989 0.924139 -1.485534 C -5.582222 -0.165015 -0.187456 C -3.933171 1.396964 0.381907 C -2.892980 0.391274 0.306428 C -3.299332 -0.883402 -0.036369 H -2.595604 -1.702240 -0.121463 N -4.584046 -1.175655 -0.278922 N -5.214022 1.091623 0.140482 O -6.761686 -0.494146 -0.417710 N -3.652786 2.667674 0.693472 H -4.403273 3.344606 0.724571 H -2.700170 2.946160 0.891036 C -5.006834 -2.531745 -0.655589 H -5.513330 -2.498332 -1.621262 H -4.126597 -3.169839 -0.722172 H -5.692495 -2.925358 0.096807 C -1.487060 0.706355 0.555363 O -1.043305 1.795785 0.884902 O -0.686720 -0.403525 0.371007 O 0.714838 -0.095451 0.602204 H 0.253245 0.775454 -1.935331 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_109.log 38 Optimized geometry from 1m5fC_1m5pcaC_109.log C 5.359180 -0.868087 -0.044409 C 3.047920 -1.199020 -0.215659 C 2.800878 0.218688 -0.202040 C 3.894622 1.029190 -0.080701 H 3.805212 2.107740 -0.061610 N 5.148163 0.525512 0.004964 N 4.290677 -1.692966 -0.147748 O 6.535845 -1.290920 0.015220 N 2.037601 -2.081968 -0.325012 H 1.069280 -1.814855 -0.171688 H 2.266554 -3.066196 -0.280641 C 6.320812 1.405282 0.108500 H 5.982592 2.440748 0.127322 H 6.872712 1.182354 1.023427 H 6.975399 1.248337 -0.750986 C 1.420412 0.786726 -0.342133 H 0.866494 0.342809 -1.176728 O 1.443863 2.180089 -0.440655 C -5.538134 0.345825 -0.161671 C -3.376927 1.243211 0.020128 C -2.798926 -0.077825 0.158607 C -3.680277 -1.138999 0.097716 H -3.326170 -2.159698 0.183238 N -4.998510 -0.966084 -0.051989 N -4.697574 1.401604 -0.135185 O -6.772781 0.459398 -0.283872 N -2.636951 2.360808 0.013063 H -1.634505 2.338662 0.134086 H -3.103464 3.250159 -0.105327 C -5.927625 -2.105201 -0.079246 H -6.472439 -2.108821 -1.024629 H -5.354620 -3.025881 0.021401 H -6.637547 -2.017239 0.744731 C -1.387938 -0.428303 0.345856 O -0.897864 -1.535638 0.193047 O -0.655031 0.664074 0.751201 O 0.757886 0.361264 0.888182 H 0.587331 2.478493 -0.783910 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_141.log 38 Optimized geometry from 1m5fC_1m5pcaC_141.log C 3.736722 -1.653136 0.348113 C 1.979170 -0.277223 1.069745 C 2.485515 0.843062 0.314948 C 3.653199 0.630097 -0.363975 H 4.119065 1.414784 -0.950180 N 4.291535 -0.563715 -0.351131 N 2.598024 -1.466302 1.054019 O 4.327358 -2.756619 0.294743 N 0.878839 -0.179078 1.834597 H 0.336053 0.672724 1.848488 H 0.513839 -1.012398 2.275096 C 5.554905 -0.762651 -1.073096 H 5.427468 -1.516999 -1.852028 H 5.851708 0.183015 -1.524816 H 6.328449 -1.094731 -0.378323 C 1.814535 2.179088 0.153355 H 2.532044 2.944694 -0.168007 O 1.145714 2.543988 1.327458 C -4.164151 -1.552375 -0.093193 C -1.944228 -0.991603 -0.617128 C -2.207604 0.417730 -0.402671 C -3.499085 0.743722 -0.036960 H -3.778362 1.775854 0.138155 N -4.456855 -0.177091 0.118954 N -2.912282 -1.903888 -0.452838 O -5.086954 -2.374974 0.065052 N -0.749986 -1.463712 -1.000070 H -0.632003 -2.465454 -1.074175 H 0.060216 -0.866774 -1.074573 C -5.831129 0.193285 0.488037 H -6.515052 -0.095502 -0.311883 H -6.114614 -0.321314 1.407303 H -5.874748 1.270939 0.640438 C -1.284626 1.555541 -0.521812 O -1.568596 2.726220 -0.336721 O -0.026120 1.134784 -0.882268 O 0.917718 2.227098 -0.993406 H 0.768710 3.430466 1.208749 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_126.log 38 Optimized geometry from 1m5fC_1m5pcaC_126.log C 1.835927 2.165293 -0.981603 C 1.562100 -0.137147 -1.331303 C 2.437760 -0.455801 -0.232156 C 2.973527 0.610558 0.437514 H 3.621807 0.469598 1.295206 N 2.713447 1.889939 0.087496 N 1.294648 1.133165 -1.666687 O 1.594228 3.362843 -1.255798 N 0.985249 -1.092104 -2.083444 H 1.051207 -2.062757 -1.811361 H 0.258083 -0.815137 -2.729180 C 3.278231 3.019883 0.836737 H 2.472493 3.600602 1.289966 H 3.934299 2.631669 1.615192 H 3.849098 3.661310 0.163085 C 2.669960 -1.822528 0.347633 H 3.598630 -1.854840 0.930092 O 2.640465 -2.808547 -0.645358 C -3.938262 0.193331 -0.411054 C -2.209844 -1.385172 -0.221832 C -1.497880 -0.551597 0.724927 C -2.088540 0.658608 1.031606 H -1.612455 1.347181 1.719360 N -3.251379 1.045873 0.495999 N -3.384211 -0.993977 -0.734934 O -5.026331 0.589647 -0.871309 N -1.764737 -2.586963 -0.614756 H -2.296319 -3.086594 -1.315542 H -0.844671 -2.918111 -0.363596 C -3.846132 2.353136 0.811387 H -4.820447 2.210981 1.281602 H -3.180854 2.882453 1.491966 H -3.969684 2.928068 -0.107581 C -0.204978 -0.798177 1.376228 O 0.313339 -0.089656 2.220731 O 0.384904 -1.948261 0.894988 O 1.722833 -2.133097 1.416998 H 2.920957 -3.651713 -0.255442 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_11.log 38 Optimized geometry from 1m5fC_1m5pcaC_11.log C 5.555876 0.396776 -0.230240 C 3.442432 1.397239 -0.283444 C 2.825698 0.239748 0.309774 C 3.655943 -0.805344 0.602102 H 3.294352 -1.711668 1.072173 N 4.984146 -0.756552 0.342072 N 4.756165 1.448504 -0.530797 O 6.789758 0.403464 -0.440634 N 2.716329 2.491998 -0.585007 H 1.706962 2.464586 -0.598774 H 3.174448 3.261638 -1.055120 C 5.871759 -1.875631 0.686459 H 5.274959 -2.676703 1.121139 H 6.375319 -2.237882 -0.211533 H 6.621568 -1.544207 1.407492 C 1.358487 0.204269 0.661362 H 1.054355 1.088632 1.229849 O 0.937592 -0.901606 1.407886 C -5.583323 0.107458 0.182462 C -3.881704 -1.404574 -0.366875 C -2.875293 -0.364624 -0.295983 C -3.323266 0.896889 0.044819 H -2.646524 1.737487 0.134732 N -4.617357 1.148582 0.281225 N -5.173361 -1.138334 -0.136743 O -6.774412 0.401129 0.399679 N -3.559379 -2.668744 -0.664031 H -4.288377 -3.369027 -0.687371 H -2.596518 -2.922633 -0.843914 C -5.082580 2.490249 0.660870 H -5.789596 2.858555 -0.084238 H -5.576284 2.441294 1.632592 H -4.223289 3.157213 0.715711 C -1.461272 -0.632523 -0.547875 O -0.977487 -1.712558 -0.850139 O -0.700583 0.514511 -0.406933 O 0.707841 0.242296 -0.632394 H 0.994608 -1.702953 0.859925 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_10.log 38 Optimized geometry from 1m5fC_1m5pcaC_10.log C -1.285005 2.236626 -1.292166 C -2.614148 0.336545 -0.975156 C -2.281152 0.275291 0.421126 C -1.405998 1.222763 0.873387 H -1.077084 1.240516 1.904647 N -0.898527 2.178249 0.061507 N -2.143842 1.303699 -1.770727 O -0.811235 3.149151 -2.005975 N -3.445864 -0.568293 -1.535638 H -3.627642 -1.450391 -1.077702 H -3.544608 -0.551238 -2.542622 C 0.082642 3.153681 0.555998 H 0.988615 3.101141 -0.049955 H -0.328662 4.163280 0.491869 H 0.320790 2.917197 1.592505 C -2.774064 -0.817039 1.336974 H -3.823597 -1.076111 1.141489 O -2.572656 -0.538142 2.704947 C 3.662049 0.034461 -0.056781 C 2.138894 -1.365010 -1.155056 C 1.192361 -1.261088 -0.064170 C 1.558949 -0.445586 0.988380 H 0.904510 -0.277403 1.833399 N 2.736715 0.189011 1.014258 N 3.323344 -0.743566 -1.108327 O 4.749485 0.635390 0.027343 N 1.864796 -2.092196 -2.244109 H 2.546775 -2.136743 -2.989321 H 0.961459 -2.533946 -2.354456 C 3.077932 1.112177 2.107105 H 3.999416 0.784410 2.590177 H 3.218290 2.117466 1.706331 H 2.262817 1.110051 2.829580 C -0.118582 -1.897497 -0.094578 O -0.657896 -2.406847 -1.063368 O -0.703496 -1.880888 1.164010 O -2.141527 -2.080608 1.068977 H -3.162123 0.187049 2.967479 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_68.log 38 Optimized geometry from 1m5fC_1m5pcaC_68.log C -1.115273 2.582818 -0.223966 C -2.755899 1.052195 0.451242 C -2.332032 0.091757 -0.536984 C -1.288170 0.470212 -1.333893 H -0.881337 -0.196401 -2.085231 N -0.686405 1.676669 -1.215284 N -2.167598 2.249560 0.561333 O -0.506687 3.670501 -0.110375 N -3.758727 0.776574 1.300445 H -4.279473 -0.086297 1.227939 H -4.036413 1.470474 1.981192 C 0.531230 1.985716 -1.977306 H 0.700432 1.190692 -2.702464 H 0.415932 2.937799 -2.496948 H 1.384738 2.047722 -1.297853 C -2.797494 -1.327221 -0.606828 H -2.448263 -1.816849 -1.520320 O -4.172619 -1.445495 -0.420976 C 3.786485 -0.284505 -0.305989 C 1.783922 -1.430628 -0.739705 C 1.240164 -1.051794 0.549313 C 2.053375 -0.262158 1.340594 H 1.713058 0.083672 2.309278 N 3.277583 0.116386 0.960669 N 3.014928 -1.049882 -1.105911 O 4.931473 0.093809 -0.619585 N 1.108079 -2.172595 -1.627630 H 1.532427 -2.344543 -2.529303 H 0.152000 -2.452407 -1.462904 C 4.120482 0.964984 1.816515 H 5.030449 0.426281 2.086738 H 4.387061 1.874435 1.276150 H 3.559836 1.219605 2.715015 C -0.107349 -1.290689 1.076938 O -0.581291 -0.788788 2.080026 O -0.812831 -2.185384 0.287485 O -2.234442 -2.118126 0.529888 H -4.450933 -2.347430 -0.647920 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_106.log 38 Optimized geometry from 1m5fC_1m5pcaC_106.log C -3.672654 1.627115 -0.316987 C -3.057963 -0.522895 -1.007790 C -2.457351 -0.814528 0.265539 C -2.495425 0.186997 1.194132 H -2.065777 0.067644 2.179761 N -3.077518 1.382899 0.934064 N -3.639715 0.654912 -1.260179 O -4.212730 2.740177 -0.511411 N -3.079942 -1.442879 -1.994254 H -2.478773 -2.253611 -1.951660 H -3.426259 -1.158863 -2.901457 C -3.105984 2.451679 1.940665 H -2.602750 3.338483 1.550614 H -4.140037 2.704471 2.183030 H -2.592834 2.104082 2.836754 C -1.827958 -2.144717 0.576564 H -2.535254 -2.978953 0.465099 O -1.250646 -2.111837 1.845854 C 4.005409 1.588234 -0.251810 C 1.780111 0.862237 -0.437431 C 2.158646 -0.502571 -0.131467 C 3.497492 -0.719109 0.125182 H 3.861233 -1.709743 0.371557 N 4.404355 0.264344 0.079565 N 2.699378 1.836168 -0.486137 O 4.889131 2.465220 -0.308016 N 0.513134 1.230966 -0.670941 H 0.317796 2.209927 -0.833336 H -0.253307 0.575486 -0.619797 C 5.826893 0.009858 0.351707 H 6.421165 0.274602 -0.524328 H 6.150290 0.611671 1.202566 H 5.953096 -1.048138 0.577899 C 1.294939 -1.686353 -0.030345 O 1.601016 -2.755136 0.466880 O 0.074690 -1.449151 -0.623101 O -0.856473 -2.542383 -0.433347 H -0.983275 -3.012718 2.085846 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_162.log 38 Optimized geometry from 1m5fC_1m5pcaC_162.log C 2.745561 2.246288 0.007977 C 3.190270 0.041084 -0.638448 C 2.408505 -0.482472 0.451064 C 1.823886 0.437076 1.275309 H 1.192495 0.136380 2.104144 N 1.998032 1.768581 1.102882 N 3.337747 1.357722 -0.826100 O 2.841138 3.484505 -0.148485 N 3.792154 -0.779190 -1.516441 H 4.360000 -0.382580 -2.252825 H 3.780250 -1.781135 -1.390887 C 1.341135 2.746102 1.980125 H 2.086203 3.415593 2.413067 H 0.622279 3.334577 1.405831 H 0.823658 2.211271 2.775972 C 2.101222 -1.928999 0.647836 H 1.501838 -2.088603 1.547791 O 3.250760 -2.722138 0.632892 C -3.992134 1.055484 -0.438649 C -1.751508 0.507298 -0.875711 C -1.893258 -0.770685 -0.207146 C -3.137557 -1.043274 0.327179 H -3.324647 -1.973880 0.850579 N -4.164824 -0.193428 0.220208 N -2.785447 1.355073 -0.963635 O -4.973276 1.821306 -0.497749 N -0.602741 0.916989 -1.432293 H 0.254388 0.393795 -1.327574 H -0.562722 1.854938 -1.808309 C -5.485027 -0.501641 0.789915 H -5.454459 -1.499662 1.224700 H -5.732037 0.231404 1.559625 H -6.238934 -0.464983 0.002231 C -0.872251 -1.801906 0.010097 O -0.954450 -2.743368 0.779800 O 0.230944 -1.584838 -0.788024 O 1.324231 -2.479941 -0.499601 H 3.039399 -3.597681 0.995361 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_38.log 38 Optimized geometry from 1m5fC_1m5pcaC_38.log C 2.180738 2.091707 -0.926645 C 1.580457 -0.147007 -1.280457 C 2.429047 -0.592854 -0.204143 C 3.132446 0.381619 0.449585 H 3.789135 0.144358 1.279615 N 3.042719 1.687904 0.113041 N 1.478609 1.151141 -1.598623 O 2.102566 3.313252 -1.190669 N 0.866061 -1.009437 -2.025536 H 0.177731 -0.637359 -2.665624 H 0.820247 -1.986082 -1.772275 C 3.823401 2.715975 0.814109 H 4.408110 2.237164 1.598799 H 4.491489 3.217275 0.111089 H 3.148964 3.452331 1.254983 C 2.498799 -1.987902 0.348737 H 3.413490 -2.135340 0.935518 O 2.367000 -2.940429 -0.668726 C -4.031325 0.376003 -0.422651 C -2.355993 -1.261538 -0.260953 C -1.610367 -0.462455 0.690267 C -2.158016 0.763841 1.012647 H -1.657891 1.428947 1.706421 N -3.310216 1.195612 0.487879 N -3.518236 -0.824375 -0.765037 O -5.110272 0.811465 -0.868918 N -1.955390 -2.473276 -0.670465 H -2.512938 -2.950686 -1.366246 H -1.055512 -2.851462 -0.413161 C -3.863007 2.514816 0.828794 H -4.833756 2.392787 1.312009 H -3.172220 3.015063 1.505872 H -3.984234 3.105046 -0.080670 C -0.328273 -0.766163 1.339409 O 0.223400 -0.081570 2.182657 O 0.203493 -1.943692 0.860863 O 1.517373 -2.216505 1.405723 H 2.526635 -3.821441 -0.294777 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_129.log 38 Optimized geometry from 1m5fC_1m5pcaC_129.log C 5.435895 -0.693624 -0.004659 C 3.143935 -1.097530 0.253117 C 2.846492 0.309790 0.159426 C 3.903914 1.147607 -0.055245 H 3.768674 2.218847 -0.155992 N 5.172935 0.685821 -0.142992 N 4.402648 -1.548581 0.184679 O 6.624846 -1.076895 -0.072154 N 2.168080 -2.006919 0.422755 H 1.190429 -1.757409 0.327817 H 2.416636 -2.986982 0.407262 C 6.305155 1.592181 -0.376449 H 6.805346 1.324084 -1.309184 H 5.929340 2.612750 -0.442522 H 7.018939 1.516463 0.445756 C 1.466485 0.870529 0.288986 H 1.444531 1.957538 0.175318 O 0.868879 0.475280 1.494128 C -5.529199 0.445477 0.106350 C -3.338051 1.280607 0.005836 C -2.799346 -0.047518 -0.196894 C -3.714243 -1.080962 -0.208838 H -3.390493 -2.105935 -0.346246 N -5.029156 -0.874920 -0.068062 N -4.655747 1.474006 0.147512 O -6.761558 0.592027 0.218233 N -2.562204 2.370352 0.087420 H -3.001050 3.266500 0.251905 H -1.558813 2.319106 -0.012295 C -5.990775 -1.986505 -0.118103 H -6.564170 -2.017533 0.809506 H -6.672292 -1.841778 -0.958086 H -5.440270 -2.917780 -0.244425 C -1.396276 -0.436036 -0.380289 O -0.946341 -1.562620 -0.259212 O -0.626650 0.642916 -0.760727 O 0.770864 0.281077 -0.857736 H 0.133055 1.075444 1.692321 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_155.log 38 Optimized geometry from 1m5fC_1m5pcaC_155.log C -0.416961 2.419004 -0.327905 C -2.376228 1.344915 0.371446 C -2.213511 0.308622 -0.618149 C -1.147731 0.446808 -1.464432 H -0.936323 -0.288271 -2.232197 N -0.285223 1.484909 -1.375814 N -1.499576 2.350294 0.483226 O 0.469435 3.292452 -0.199645 N -3.418703 1.337497 1.216487 H -4.118397 0.609594 1.175600 H -3.481799 2.051955 1.928725 C 0.904482 1.558343 -2.234139 H 0.918843 2.511501 -2.765641 H 1.807504 1.473624 -1.626772 H 0.865688 0.740263 -2.952812 C -2.973418 -0.977957 -0.637321 H -2.745668 -1.562612 -1.532877 O -4.341636 -0.799425 -0.443780 C 3.530859 -0.492570 -0.220426 C 1.536788 -1.685082 -0.548511 C 0.961235 -1.135830 0.663113 C 1.767050 -0.269172 1.377814 H 1.407046 0.198474 2.286357 N 3.006737 0.042641 0.989156 N 2.781173 -1.365057 -0.925822 O 4.671633 -0.132738 -0.568287 N 0.880754 -2.545396 -1.339839 H -0.093972 -2.760949 -1.187402 H 1.327508 -2.840337 -2.198097 C 3.839521 0.978836 1.759300 H 4.074791 1.850700 1.146837 H 3.286503 1.285813 2.646080 H 4.766167 0.482932 2.052713 C -0.405821 -1.278538 1.171122 O -0.856157 -0.738588 2.165154 O -1.178004 -2.108220 0.367048 O -2.586239 -1.833188 0.530107 H -4.803863 -1.633532 -0.628506 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_130.log 38 Optimized geometry from 1m5fC_1m5pcaC_130.log C 5.439490 0.454740 -0.231707 C 3.773289 -1.190759 -0.287565 C 2.821070 -0.308054 0.336833 C 3.263394 0.951494 0.633713 H 2.612368 1.687823 1.091389 N 4.529159 1.347308 0.372151 N 5.027521 -0.797157 -0.542693 O 6.601783 0.859421 -0.456145 N 3.434901 -2.439997 -0.650144 H 2.541063 -2.830736 -0.386324 H 4.144085 -3.045390 -1.040597 C 4.990378 2.701120 0.706352 H 5.813737 2.647636 1.421243 H 5.333793 3.207102 -0.197735 H 4.160349 3.253941 1.145247 C 1.387403 -0.647417 0.600124 H 0.908217 0.085209 1.255705 O 1.247985 -1.948058 1.107719 C -5.555701 -0.094537 0.145406 C -3.439367 -1.109476 0.122562 C -2.795956 0.148279 -0.198776 C -3.624547 1.249932 -0.285762 H -3.219693 2.231549 -0.502643 N -4.948700 1.165158 -0.115297 N -4.769258 -1.184965 0.268773 O -6.796427 -0.128552 0.256090 N -2.759121 -2.249347 0.307092 H -1.753905 -2.292481 0.222381 H -3.276284 -3.083108 0.552126 C -5.818266 2.345878 -0.223880 H -6.387613 2.465164 0.698964 H -5.197302 3.224813 -0.390764 H -6.509833 2.215259 -1.057946 C -1.369685 0.410248 -0.428630 O -0.851258 1.508524 -0.528818 O -0.658448 -0.766425 -0.543087 O 0.764453 -0.531708 -0.715546 H 0.335781 -2.068092 1.416044 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_168.log 38 Optimized geometry from 1m5fC_1m5pcaC_168.log C -1.110003 2.283742 1.356217 C -2.324712 0.315996 1.003881 C -2.169493 0.416741 -0.421701 C -1.397718 1.453237 -0.870281 H -1.181332 1.583439 -1.925035 N -0.859752 2.364194 -0.028458 N -1.839639 1.242637 1.832253 O -0.632289 3.168541 2.098502 N -3.007495 -0.716819 1.557853 H -3.046932 -1.595230 1.053354 H -2.959752 -0.797472 2.566479 C 0.048417 3.411188 -0.516879 H 0.182844 3.285349 -1.590366 H -0.371169 4.397225 -0.309445 H 1.012951 3.318961 -0.014509 C -2.711665 -0.564399 -1.419332 H -2.417563 -0.282606 -2.431873 O -4.095930 -0.759772 -1.430798 C 3.657245 -0.004885 -0.031258 C 2.240523 -1.644297 0.855325 C 1.220237 -1.354842 -0.130566 C 1.497545 -0.332249 -1.016553 H 0.783815 -0.022026 -1.767479 N 2.651802 0.342661 -0.977180 N 3.408281 -0.990780 0.859204 O 4.727113 0.631253 -0.065389 N 2.054029 -2.584519 1.788645 H 1.160175 -3.050158 1.876277 H 2.779415 -2.744557 2.475169 C 2.904328 1.476650 -1.878778 H 3.761037 1.256935 -2.517876 H 2.017740 1.638912 -2.489851 H 3.115099 2.369160 -1.288526 C -0.081193 -2.008802 -0.133278 O -0.563043 -2.675579 0.768472 O -0.740750 -1.798402 -1.335862 O -2.178648 -1.925994 -1.174004 H -4.459610 -0.768413 -0.530691 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_103.log 38 Optimized geometry from 1m5fC_1m5pcaC_103.log C 5.361383 -0.885718 -0.035635 C 3.044781 -1.190991 -0.189110 C 2.810799 0.231257 -0.185830 C 3.918412 1.027305 -0.103068 H 3.853609 2.108479 -0.117346 N 5.167523 0.510399 -0.020371 N 4.282114 -1.698663 -0.118473 O 6.533085 -1.321502 0.031040 N 2.026899 -2.064825 -0.292224 H 1.058407 -1.789198 -0.155570 H 2.247165 -3.051200 -0.251907 C 6.350548 1.379097 0.056194 H 6.998386 1.197929 -0.803627 H 6.024425 2.418635 0.055625 H 6.906404 1.169874 0.971968 C 1.428261 0.814180 -0.340191 H 0.905482 0.400123 -1.207723 O 1.355924 2.203959 -0.468036 C -5.550334 0.341385 -0.158315 C -3.390115 1.242730 0.015339 C -2.808277 -0.077807 0.144685 C -3.687983 -1.140485 0.086618 H -3.331540 -2.160780 0.167064 N -5.007511 -0.969635 -0.054183 N -4.712099 1.398780 -0.131683 O -6.785749 0.452490 -0.275720 N -2.653245 2.362085 0.011711 H -3.121658 3.249978 -0.110028 H -1.648229 2.340565 0.109495 C -5.934773 -2.110182 -0.080326 H -6.482039 -2.113634 -1.024325 H -5.360244 -3.030161 0.017856 H -6.642791 -2.024010 0.745464 C -1.395281 -0.426376 0.322077 O -0.904553 -1.533136 0.166512 O -0.662776 0.667173 0.721952 O 0.749512 0.363865 0.862735 H 1.698784 2.627240 0.337123 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_164.log 38 Optimized geometry from 1m5fC_1m5pcaC_164.log C 2.463979 2.343301 0.037987 C 3.175526 0.190683 -0.541818 C 2.392089 -0.399727 0.511943 C 1.677917 0.463575 1.293550 H 1.033743 0.108287 2.090445 N 1.726451 1.804046 1.111224 N 3.199338 1.513751 -0.741693 O 2.417094 3.579867 -0.149129 N 3.900953 -0.575916 -1.373199 H 4.446778 -0.138628 -2.103102 H 3.969275 -1.574356 -1.237721 C 0.909451 2.713177 1.925093 H 1.544383 3.482578 2.367328 H 0.149140 3.187776 1.300791 H 0.428830 2.136062 2.714435 C 2.183468 -1.866703 0.680337 H 1.559411 -2.082404 1.551153 O 3.381905 -2.582123 0.701229 C -3.894634 0.968987 -0.416558 C -1.669795 0.426074 -0.935551 C -1.793101 -0.864963 -0.287757 C -3.024895 -1.150366 0.269299 H -3.197861 -2.092371 0.776708 N -4.052338 -0.296281 0.214330 N -2.702526 1.279179 -0.968109 O -4.875776 1.736792 -0.430513 N -0.543901 0.838404 -1.536476 H 0.315208 0.314218 -1.457229 H -0.501603 1.795128 -1.862252 C -5.357771 -0.618495 0.810225 H -5.310531 -1.619703 1.236485 H -5.592006 0.106642 1.591139 H -6.128835 -0.580325 0.039223 C -0.756976 -1.883380 -0.082916 O -0.833643 -2.848167 0.658004 O 0.363365 -1.615164 -0.842028 O 1.490155 -2.451229 -0.508530 H 3.211874 -3.477965 1.034807 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_127.log 38 Optimized geometry from 1m5fC_1m5pcaC_127.log C 1.310374 -2.201812 -1.104536 C 1.270795 0.063823 -1.694707 C 2.155740 0.410419 -0.618525 C 2.545973 -0.618664 0.196589 H 3.173514 -0.446441 1.062783 N 2.162367 -1.894506 -0.022322 N 0.893677 -1.201323 -1.914898 O 0.967895 -3.393839 -1.268093 N 0.791669 0.990129 -2.554930 H 0.864772 1.975910 -2.350356 H 0.037252 0.709682 -3.168850 C 2.539074 -2.973449 0.900205 H 1.645020 -3.373349 1.383107 H 3.038897 -3.772911 0.351186 H 3.214524 -2.568639 1.653119 C 2.556654 1.811911 -0.259674 H 2.265630 2.553413 -1.006777 O 3.920305 1.882274 0.033536 C -3.723809 -0.257252 -0.103691 C -2.147729 -0.362374 1.624756 C -1.299706 0.610174 0.968223 C -1.738291 1.076513 -0.256138 H -1.159813 1.784215 -0.833605 N -2.890550 0.666350 -0.797468 N -3.313439 -0.742145 1.088356 O -4.800070 -0.581242 -0.639972 N -1.799548 -0.910770 2.794601 H -2.407338 -1.603285 3.211392 H -0.901775 -0.702057 3.211757 C -3.326214 1.143056 -2.118303 H -4.275518 1.672439 -2.021700 H -2.565834 1.813905 -2.516948 H -3.454993 0.290801 -2.787302 C -0.012319 1.022359 1.509603 O 0.571277 0.518762 2.456734 O 0.496901 2.110658 0.812930 O 1.924871 2.232001 1.017955 H 4.183747 2.815046 0.091296 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_37.log 38 Optimized geometry from 1m5fC_1m5pcaC_37.log C 5.420364 -0.696484 0.045991 C 3.123488 -1.085366 0.284343 C 2.830709 0.317752 0.129528 C 3.894326 1.145191 -0.095440 H 3.764046 2.212017 -0.240042 N 5.163757 0.678411 -0.142097 N 4.381905 -1.541183 0.252150 O 6.608696 -1.085430 0.007153 N 2.143552 -1.985881 0.477059 H 1.168334 -1.740276 0.352101 H 2.390749 -2.966238 0.498715 C 6.301858 1.573972 -0.388862 H 5.930889 2.594130 -0.482852 H 7.008353 1.515395 0.440898 H 6.808740 1.281041 -1.310522 C 1.450172 0.885849 0.208764 H 1.433104 1.967111 0.048477 O 0.828689 0.543315 1.418187 C -5.504661 0.462584 0.129641 C -3.301093 1.265060 0.045534 C -2.786358 -0.064149 -0.205252 C -3.714791 -1.084781 -0.225790 H -3.407215 -2.111396 -0.386630 N -5.025035 -0.862674 -0.065298 N -4.614932 1.476563 0.193845 O -6.734805 0.626405 0.240430 N -2.504044 2.335472 0.169697 H -1.499550 2.264775 0.094691 H -2.924802 3.230195 0.382018 C -6.001729 -1.960846 -0.118624 H -6.682250 -1.805350 -0.957513 H -5.463210 -2.898765 -0.247876 H -6.574281 -1.987066 0.809622 C -1.390844 -0.462924 -0.417858 O -0.940853 -1.587514 -0.282909 O -0.630620 0.605145 -0.849038 O 0.770819 0.250016 -0.924183 H 0.086621 1.148845 1.572439 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_119.log 38 Optimized geometry from 1m5fC_1m5pcaC_119.log C 1.612294 -2.168966 -1.044335 C 1.243156 0.070441 -1.622153 C 2.150027 0.532268 -0.609818 C 2.727464 -0.434633 0.169646 H 3.395788 -0.180531 0.983516 N 2.490478 -1.749795 -0.023456 N 1.006927 -1.233313 -1.812365 O 1.423539 -3.396521 -1.195748 N 0.602724 0.921402 -2.455716 H 0.559843 1.910117 -2.255667 H -0.152197 0.543235 -3.013990 C 3.116436 -2.774733 0.822481 H 2.342810 -3.364592 1.317269 H 3.733604 -3.433190 0.208179 H 3.736438 -2.280429 1.569606 C 2.399749 1.975523 -0.280858 H 2.035862 2.664467 -1.045822 O 3.746404 2.197491 0.012216 C -3.798022 -0.450788 -0.101704 C -2.187914 -0.491994 1.598732 C -1.407323 0.536520 0.943939 C -1.905168 1.011340 -0.253805 H -1.389151 1.772559 -0.821516 N -3.045611 0.550450 -0.779726 N -3.338219 -0.931249 1.073986 O -4.853765 -0.841854 -0.634121 N -1.792151 -1.033541 2.756629 H -2.357374 -1.758244 3.178469 H -0.904159 -0.775390 3.167067 C -3.533077 1.034309 -2.080000 H -4.526231 1.470010 -1.961833 H -2.840098 1.787572 -2.453496 H -3.585143 0.200895 -2.782556 C -0.126250 1.001721 1.460723 O 0.503166 0.513404 2.386031 O 0.311781 2.119319 0.764778 O 1.721548 2.355110 0.985694 H 3.911343 3.154203 0.027421 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_149.log 38 Optimized geometry from 1m5fC_1m5pcaC_149.log C -3.865308 1.444302 0.249456 C -3.208990 -0.635294 1.100159 C -2.341628 -0.879091 -0.022309 C -2.329761 0.084206 -0.989887 H -1.745654 -0.017126 -1.894132 N -3.058578 1.222954 -0.879862 N -3.929663 0.488103 1.206729 O -4.496817 2.523972 0.326925 N -3.362725 -1.555904 2.074645 H -3.920417 -1.306366 2.880860 H -2.692226 -2.306627 2.169153 C -3.024603 2.250965 -1.927862 H -2.634125 3.185282 -1.519661 H -2.379242 1.907134 -2.735316 H -4.032941 2.420546 -2.310194 C -1.572595 -2.171069 -0.176191 H -2.234907 -3.010720 -0.432451 O -0.860507 -2.423549 1.006509 C 3.934580 1.659298 0.497070 C 3.719158 -0.630095 0.057193 C 2.315609 -0.479143 -0.262125 C 1.790455 0.792718 -0.136239 H 0.742875 0.997761 -0.320214 N 2.546556 1.834244 0.233003 N 4.468122 0.421164 0.410166 O 4.595975 2.668405 0.806615 N 4.318114 -1.825613 0.008651 H 5.298674 -1.892804 0.246454 H 3.786497 -2.657580 -0.212665 C 1.981165 3.184603 0.365945 H 2.122393 3.541704 1.387238 H 2.485979 3.861027 -0.325541 H 0.917925 3.142650 0.133086 C 1.477869 -1.601297 -0.673088 O 1.771662 -2.785358 -0.632257 O 0.278037 -1.133842 -1.172694 O -0.703749 -2.193078 -1.323776 H -0.520134 -3.332539 0.976747 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_25.log 38 Optimized geometry from 1m5fC_1m5pcaC_25.log C 2.859360 1.792551 1.175587 C 2.287053 -0.474248 1.304012 C 2.452830 -0.651755 -0.116071 C 2.853268 0.453939 -0.812133 H 3.043284 0.426079 -1.877462 N 3.052936 1.651809 -0.210057 N 2.485133 0.708166 1.896256 O 3.043557 2.918028 1.692793 N 1.960943 -1.512240 2.104468 H 1.738949 -1.300305 3.068973 H 1.532665 -2.338089 1.707623 C 3.479266 2.827151 -0.981111 H 2.720380 3.609502 -0.916929 H 4.421691 3.208549 -0.584115 H 3.612323 2.532358 -2.021479 C 2.294421 -1.991812 -0.798068 H 3.012659 -2.725081 -0.412431 O 2.455040 -1.960775 -2.187880 C -3.931308 1.314506 -0.427733 C -1.810683 0.493869 -1.011845 C -1.955702 -0.630753 -0.111354 C -3.136858 -0.693418 0.600768 H -3.319458 -1.500882 1.300028 N -4.105151 0.219798 0.463417 N -2.782288 1.408028 -1.130627 O -4.856634 2.143984 -0.519652 N -0.714228 0.693530 -1.756747 H -0.655243 1.539926 -2.307295 H 0.093828 0.092231 -1.688283 C -5.361363 0.130739 1.223410 H -6.202037 0.039828 0.533588 H -5.318220 -0.744263 1.870941 H -5.486434 1.031018 1.826757 C -0.979728 -1.686526 0.182388 O -0.996913 -2.431805 1.146214 O -0.028219 -1.764771 -0.805958 O 1.058084 -2.657413 -0.431881 H 1.821542 -1.337940 -2.583059 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_28.log 38 Optimized geometry from 1m5fC_1m5pcaC_28.log C 5.593897 0.173716 -0.243526 C 3.518555 1.249176 -0.307696 C 2.854453 0.108184 0.266470 C 3.645075 -0.965282 0.565833 H 3.248099 -1.860091 1.029063 N 4.977536 -0.959980 0.322497 N 4.835178 1.255402 -0.542477 O 6.827866 0.136426 -0.448264 N 2.835310 2.373119 -0.601272 H 3.325332 3.131530 -1.057125 H 1.825948 2.381244 -0.625639 C 5.825309 -2.105158 0.682093 H 5.199815 -2.882087 1.120701 H 6.322704 -2.492132 -0.208948 H 6.580617 -1.791516 1.405278 C 1.385162 0.129968 0.606034 H 1.115538 1.017753 1.186516 O 0.905451 -0.966631 1.328924 C -5.570268 0.348868 0.345054 C -3.357541 1.135564 0.343742 C -2.880049 -0.086468 -0.271558 C -3.838857 -1.044184 -0.538656 H -3.565535 -1.987735 -0.995988 N -5.133157 -0.866244 -0.250759 N -4.657811 1.304136 0.620319 O -6.786400 0.475869 0.585693 N -2.547996 2.149837 0.676773 H -2.954282 2.965219 1.116186 H -1.554378 2.120065 0.502079 C -6.137626 -1.896834 -0.552307 H -6.657147 -2.178144 0.364965 H -6.859952 -1.506035 -1.271010 H -5.630972 -2.766179 -0.969410 C -1.502919 -0.461323 -0.619675 O -1.142278 -1.553961 -1.020620 O -0.638630 0.599696 -0.455757 O 0.742559 0.221683 -0.690970 H 0.961113 -1.767805 0.780881 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_117.log 38 Optimized geometry from 1m5fC_1m5pcaC_117.log C -3.771806 1.526345 -0.483488 C -2.993755 -0.609374 -1.040756 C -2.465546 -0.819905 0.283055 C -2.639762 0.207144 1.167467 H -2.296789 0.148989 2.192877 N -3.263156 1.359493 0.818093 N -3.617949 0.523520 -1.380421 O -4.349352 2.601235 -0.763975 N -2.900828 -1.564436 -1.987682 H -3.201864 -1.335760 -2.926016 H -2.269708 -2.344685 -1.867932 C -3.408876 2.466245 1.773478 H -4.466000 2.693068 1.923482 H -2.959590 2.172314 2.721393 H -2.903819 3.353981 1.387724 C -1.804300 -2.113509 0.700079 H -2.495187 -2.961867 0.630310 O -1.291679 -2.112995 1.999834 C 4.019182 1.643342 -0.172318 C 1.797659 0.888546 -0.264804 C 2.219974 -0.490539 -0.123623 C 3.578166 -0.701007 0.007811 H 3.974328 -1.702537 0.127917 N 4.463556 0.301851 -0.009053 N 2.695649 1.883067 -0.284875 O 4.882222 2.541529 -0.203232 N 0.511176 1.250465 -0.365850 H -0.239530 0.575767 -0.346429 H 0.289466 2.235973 -0.414358 C 5.906952 0.054916 0.119943 H 6.417152 0.376750 -0.789566 H 6.297029 0.617011 0.969746 H 6.064613 -1.011143 0.278990 C 1.382888 -1.694213 -0.045924 O 1.744892 -2.798099 0.320092 O 0.102738 -1.424643 -0.474633 O -0.799992 -2.540090 -0.260387 H -0.664519 -1.379018 2.113270 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_110.log 38 Optimized geometry from 1m5fC_1m5pcaC_110.log C 5.572712 0.086671 -0.343595 C 3.510931 1.144833 -0.654983 C 2.851398 0.224169 0.230468 C 3.629733 -0.754621 0.781975 H 3.224271 -1.490934 1.463810 N 4.954374 -0.842128 0.518312 N 4.820841 1.059977 -0.911277 O 6.801056 -0.027555 -0.553324 N 2.831839 2.150329 -1.241970 H 3.314630 2.724060 -1.920905 H 1.822154 2.163263 -1.248509 C 5.786169 -1.887450 1.130272 H 6.248639 -2.496232 0.351313 H 6.569660 -1.428910 1.736654 H 5.153576 -2.513744 1.758169 C 1.391292 0.342623 0.555152 H 1.102170 1.365392 0.823204 O 1.014151 -0.561636 1.551668 C -5.526221 0.389951 0.416734 C -3.249104 0.916647 0.624317 C -2.877054 -0.187745 -0.234261 C -3.909643 -0.971811 -0.704236 H -3.712981 -1.824663 -1.343386 N -5.191052 -0.719123 -0.407280 N -4.533922 1.161286 0.912154 O -6.732842 0.599519 0.647126 N -2.342117 1.721243 1.196222 H -1.354909 1.626794 1.006062 H -2.664518 2.466211 1.799083 C -6.284125 -1.540381 -0.948954 H -6.923795 -0.924821 -1.583921 H -5.853335 -2.353063 -1.532479 H -6.874882 -1.948156 -0.127641 C -1.523627 -0.604481 -0.623201 O -1.198235 -1.714683 -1.004179 O -0.647692 0.454834 -0.550560 O 0.735344 0.030074 -0.708028 H 0.160556 -0.281120 1.915675 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_115.log 38 Optimized geometry from 1m5fC_1m5pcaC_115.log C 5.576059 0.054475 -0.344323 C 3.530645 1.129438 -0.701907 C 2.855890 0.252270 0.215149 C 3.615873 -0.723843 0.796325 H 3.196840 -1.432439 1.499052 N 4.938738 -0.842365 0.537390 N 4.840502 1.018281 -0.948867 O 6.804869 -0.080009 -0.538436 N 2.865367 2.119482 -1.329416 H 1.855960 2.147273 -1.338397 H 3.357659 2.666172 -2.023604 C 5.750638 -1.883137 1.182781 H 5.102336 -2.489121 1.814751 H 6.215508 -2.513664 0.422813 H 6.531775 -1.421149 1.789620 C 1.399044 0.408170 0.536574 H 1.121442 1.450011 0.734121 O 1.016273 -0.421604 1.593859 C -5.528917 0.387719 0.409959 C -3.250455 0.899115 0.638415 C -2.878626 -0.200942 -0.225281 C -3.911802 -0.976563 -0.707326 H -3.715351 -1.826622 -1.350280 N -5.194078 -0.718352 -0.417901 N -4.535783 1.149797 0.918129 O -6.735976 0.603701 0.632095 N -2.342688 1.691846 1.225554 H -1.354848 1.596636 1.039499 H -2.665430 2.434481 1.831147 C -6.287993 -1.531714 -0.969463 H -5.858162 -2.344399 -1.553674 H -6.885842 -1.939380 -0.153260 H -6.920553 -0.910116 -1.605762 C -1.523645 -0.621011 -0.606075 O -1.195438 -1.736296 -0.969287 O -0.651888 0.442542 -0.552807 O 0.733969 0.017007 -0.700132 H 0.159525 -0.115090 1.928442 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_156.log 38 Optimized geometry from 1m5fC_1m5pcaC_156.log C 5.500946 0.081347 -0.233888 C 3.572206 -1.205791 -0.550847 C 2.789840 -0.316714 0.268167 C 3.438019 0.783405 0.757211 H 2.928809 1.517515 1.371606 N 4.750050 1.007918 0.514947 N 4.874718 -0.998771 -0.763914 O 6.722543 0.297941 -0.392348 N 3.021909 -2.303091 -1.116068 H 3.595667 -2.851673 -1.743702 H 2.018159 -2.390874 -1.206313 C 5.436443 2.183433 1.066845 H 5.898477 2.753517 0.259230 H 4.704374 2.804570 1.581578 H 6.209995 1.866273 1.769159 C 1.357631 -0.551390 0.663023 H 0.962326 0.290780 1.232888 O 1.124043 -1.694102 1.447702 C -5.584496 0.220087 0.128809 C -3.708823 1.542993 -0.338581 C -2.823816 0.400812 -0.238033 C -3.419790 -0.808768 0.061654 H -2.843696 -1.719544 0.165255 N -4.742120 -0.921680 0.241326 N -5.029441 1.417063 -0.157618 O -6.807472 0.058125 0.303504 N -3.242186 2.765568 -0.616544 H -3.895316 3.534038 -0.690319 H -2.252390 2.916346 -0.762104 C -5.360154 -2.210326 0.590511 H -5.834626 -2.132361 1.570259 H -6.112865 -2.470303 -0.154730 H -4.582990 -2.973179 0.613923 C -1.382467 0.510150 -0.446544 O -0.762681 1.533727 -0.691440 O -0.765374 -0.725190 -0.333914 O 0.652610 -0.623149 -0.603515 H 1.570979 -2.468410 1.068482 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_82.log 38 Optimized geometry from 1m5fC_1m5pcaC_82.log C 5.445290 -0.665669 0.034878 C 3.147386 -1.116678 0.071736 C 2.830188 0.289379 0.079294 C 3.887373 1.153766 0.022012 H 3.741768 2.228303 0.011446 N 5.167471 0.716513 -0.014221 N 4.414059 -1.544565 0.065699 O 6.641661 -1.029577 0.037694 N 2.179983 -2.055757 0.097923 H 1.212174 -1.831675 -0.112645 H 2.462978 -3.025420 0.043850 C 6.296535 1.655486 -0.067590 H 6.912330 1.544238 0.826937 H 6.906815 1.451260 -0.949025 H 5.905305 2.670996 -0.120512 C 1.438450 0.837312 0.208089 H 1.417143 1.923255 0.101976 O 0.776767 0.554315 1.412179 C -5.520259 0.468461 0.142877 C -3.332628 1.292313 -0.064340 C -2.798793 -0.047994 -0.190571 C -3.712856 -1.078909 -0.107492 H -3.392649 -2.111737 -0.180066 N -5.024036 -0.861251 0.050201 N -4.646374 1.496105 0.097776 O -6.750191 0.624091 0.268291 N -2.555434 2.383921 -0.074144 H -2.989656 3.289866 0.041722 H -1.555199 2.324040 -0.198258 C -5.988314 -1.970172 0.099130 H -6.697415 -1.874684 -0.724765 H -5.442842 -2.908793 0.012109 H -6.530075 -1.941813 1.045818 C -1.399817 -0.445966 -0.378476 O -0.938989 -1.558049 -0.181175 O -0.645410 0.600733 -0.864060 O 0.752365 0.242981 -0.935137 H 0.854675 -0.386540 1.639162 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_48.log 38 Optimized geometry from 1m5fC_1m5pcaC_48.log C 3.320833 1.812039 0.240612 C 1.690807 0.391093 1.141392 C 2.220361 -0.741468 0.435307 C 3.295666 -0.500526 -0.375657 H 3.749724 -1.288135 -0.964769 N 3.852171 0.726428 -0.484459 N 2.242257 1.606300 1.033725 O 3.867816 2.930873 0.116331 N 0.631892 0.283452 1.976549 H 0.220098 1.143941 2.315199 H 0.018668 -0.518084 1.934805 C 5.011692 0.967213 -1.352748 H 4.754434 1.704535 -2.115473 H 5.846341 1.343956 -0.758671 H 5.294370 0.028693 -1.828606 C 1.637262 -2.122108 0.493281 H 0.943608 -2.258344 1.326515 O 2.642070 -3.090324 0.499757 C -3.902578 1.596997 -0.079865 C -3.646271 -0.730551 -0.066222 C -2.226306 -0.618251 -0.319552 C -1.720423 0.663603 -0.420578 H -0.668007 0.849988 -0.590280 N -2.503879 1.742282 -0.302131 N -4.423300 0.355049 0.031094 O -4.584994 2.635323 0.006430 N -4.235670 -1.924553 0.068994 H -5.228289 -1.962931 0.258330 H -3.687378 -2.774609 0.059220 C -1.947144 3.101436 -0.371993 H -2.136542 3.622832 0.567792 H -0.873864 3.029109 -0.542908 H -2.416534 3.650021 -1.189725 C -1.345130 -1.777872 -0.405310 O -1.616234 -2.927528 -0.095627 O -0.109998 -1.405936 -0.906287 O 0.882922 -2.442234 -0.745418 H 2.253805 -3.944689 0.748656 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_112.log 38 Optimized geometry from 1m5fC_1m5pcaC_112.log C 2.915286 1.767962 1.198032 C 2.465301 -0.527669 1.236869 C 2.472067 -0.607523 -0.200654 C 2.714593 0.561726 -0.863720 H 2.767400 0.613074 -1.943822 N 2.918648 1.730743 -0.208058 N 2.687151 0.621057 1.882369 O 3.121128 2.863804 1.767597 N 2.274230 -1.631994 1.993361 H 1.795912 -2.428770 1.593405 H 2.158618 -1.490341 2.988962 C 3.150416 2.982797 -0.940928 H 2.374594 3.707141 -0.685937 H 4.125681 3.394383 -0.674468 H 3.119702 2.773704 -2.009641 C 2.300645 -1.919512 -0.928358 H 3.044053 -2.655538 -0.600481 O 2.398275 -1.841987 -2.322019 C -4.040072 1.178468 -0.405686 C -1.892273 0.461904 -1.025516 C -1.920801 -0.601075 -0.042379 C -3.052168 -0.671287 0.745087 H -3.146589 -1.430073 1.513167 N -4.082408 0.170841 0.596185 N -2.933924 1.290493 -1.171598 O -5.031558 1.923689 -0.525713 N -0.836204 0.691429 -1.818170 H 0.007938 0.142024 -1.755573 H -0.867674 1.483437 -2.446164 C -5.293551 0.063587 1.423562 H -5.461958 1.005596 1.947482 H -6.152708 -0.152837 0.786414 H -5.156432 -0.740388 2.145537 C -0.891192 -1.612362 0.230840 O -0.814230 -2.308728 1.227063 O -0.022064 -1.721291 -0.829179 O 1.087399 -2.608998 -0.526232 H 1.717909 -1.243401 -2.672527 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_69.log 38 Optimized geometry from 1m5fC_1m5pcaC_69.log C 5.486024 0.080002 -0.308741 C 3.565213 -1.242637 -0.496426 C 2.800455 -0.328044 0.310511 C 3.449793 0.802127 0.724206 H 2.951210 1.559942 1.318424 N 4.749320 1.030890 0.424316 N 4.857086 -1.031984 -0.763738 O 6.696788 0.307298 -0.525025 N 3.010003 -2.368520 -0.996133 H 3.569932 -2.934583 -1.620852 H 2.005123 -2.469881 -1.050719 C 5.432981 2.253539 0.866396 H 6.256991 1.998141 1.535417 H 5.827807 2.786797 -0.000253 H 4.715456 2.884793 1.388984 C 1.381019 -0.553830 0.754472 H 0.996218 0.312598 1.294301 O 1.173691 -1.659304 1.597881 C -5.592391 0.258973 0.072543 C -3.675893 1.555567 -0.287586 C -2.818113 0.391580 -0.197768 C -3.449355 -0.816950 0.024361 H -2.897429 -1.745886 0.093388 N -4.778500 -0.906069 0.160040 N -5.003283 1.453817 -0.146300 O -6.823081 0.116354 0.203312 N -3.174447 2.775109 -0.514142 H -3.808146 3.559117 -0.593527 H -2.180098 2.902025 -0.651978 C -5.442210 -2.201176 0.366736 H -6.126917 -2.395600 -0.460590 H -4.681377 -2.979408 0.409525 H -6.004866 -2.181791 1.301240 C -1.370139 0.477391 -0.363964 O -0.731047 1.485608 -0.623219 O -0.768372 -0.757817 -0.182488 O 0.644698 -0.689393 -0.488009 H 1.609121 -2.450187 1.240284 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_147.log 38 Optimized geometry from 1m5fC_1m5pcaC_147.log C 2.018139 2.141499 0.598132 C 1.498105 0.044840 1.504920 C 2.111354 -0.639613 0.398667 C 2.665873 0.155391 -0.567333 H 3.123292 -0.266512 -1.456322 N 2.664016 1.504014 -0.482444 N 1.481000 1.382577 1.580531 O 1.977126 3.391824 0.608325 N 0.920878 -0.615995 2.527017 H 0.810669 -1.618452 2.538660 H 0.451925 -0.079579 3.244222 C 3.233216 2.337279 -1.549797 H 2.444643 2.930925 -2.016770 H 3.986713 3.008227 -1.133858 H 3.692593 1.686451 -2.292945 C 2.059246 -2.130495 0.199799 H 1.494169 -2.640359 0.978261 O 3.286001 -2.794091 0.113585 C -3.437190 1.331332 -0.033011 C -3.113664 -0.987259 0.016002 C -1.741782 -0.845889 -0.420069 C -1.286819 0.445036 -0.610278 H -0.264237 0.649205 -0.898293 N -2.078285 1.507096 -0.420555 N -3.906035 0.079736 0.170179 O -4.133921 2.353066 0.111364 N -3.638962 -2.192313 0.268112 H -4.597096 -2.254407 0.585909 H -3.062765 -3.023006 0.233912 C -1.564881 2.877228 -0.569359 H -0.525693 2.827924 -0.891299 H -2.158771 3.410660 -1.312845 H -1.631113 3.397584 0.387561 C -0.836365 -1.978400 -0.564182 O -0.989458 -3.104984 -0.119062 O 0.276617 -1.603655 -1.299607 O 1.410457 -2.478475 -1.092473 H 3.891404 -2.299648 -0.464069 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_111.log 38 Optimized geometry from 1m5fC_1m5pcaC_111.log C 1.141551 2.590808 0.200264 C 2.482205 0.866144 1.039533 C 2.406524 0.133761 -0.197022 C 1.670047 0.714803 -1.190847 H 1.547396 0.261051 -2.165418 N 1.049268 1.906069 -1.026006 N 1.883972 2.051305 1.196738 O 0.530999 3.676177 0.323484 N 3.198904 0.403115 2.086358 H 3.460857 -0.570660 2.143735 H 3.111541 0.899974 2.963670 C 0.186573 2.460859 -2.077463 H 0.274032 1.837956 -2.966931 H -0.850875 2.469465 -1.735872 H 0.496189 3.480318 -2.311345 C 3.016148 -1.237146 -0.349290 H 3.981426 -1.311978 0.160651 O 3.243793 -1.663300 -1.664234 C -3.691903 -0.095321 -0.470482 C -1.618895 -1.030186 -1.051305 C -1.215511 -1.103382 0.338388 C -2.136393 -0.643495 1.261275 H -1.911964 -0.657118 2.321244 N -3.331263 -0.162348 0.903966 N -2.815127 -0.536072 -1.396548 O -4.811952 0.369382 -0.755644 N -0.840449 -1.448746 -2.057232 H -1.165134 -1.317369 -3.005965 H 0.093445 -1.792776 -1.893399 C -4.298073 0.319010 1.901234 H -5.220584 -0.258496 1.823688 H -3.865193 0.195535 2.893181 H -4.515676 1.372743 1.719642 C 0.071290 -1.528701 0.898495 O 0.424053 -1.386287 2.054996 O 0.870980 -2.146528 -0.050563 O 2.249084 -2.230988 0.397112 H 2.410358 -1.732462 -2.155699 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_36.log 38 Optimized geometry from 1m5fC_1m5pcaC_36.log C 5.594658 0.099465 -0.154666 C 3.779972 1.279052 0.732806 C 2.832735 0.401847 0.097060 C 3.358949 -0.614441 -0.649181 H 2.739447 -1.328284 -1.175995 N 4.698577 -0.783986 -0.781602 N 5.099847 1.114075 0.594649 O 6.823348 -0.087812 -0.310335 N 3.364400 2.326186 1.473877 H 2.406614 2.388659 1.789250 H 4.061338 2.877708 1.956609 C 5.247744 -1.875578 -1.597411 H 5.855780 -1.463514 -2.404992 H 5.868779 -2.526535 -0.979072 H 4.421093 -2.447714 -2.017101 C 1.347546 0.648989 0.236777 H 1.060752 1.625411 -0.164970 O 0.895967 0.641972 1.569348 C -5.584890 0.221854 -0.150151 C -3.942623 -1.256802 0.624383 C -2.887351 -0.469472 0.019961 C -3.282514 0.675594 -0.644083 H -2.567372 1.336159 -1.118143 N -4.570279 1.032687 -0.733513 N -5.227276 -0.895566 0.518080 O -6.767985 0.588336 -0.283460 N -3.673255 -2.373249 1.310264 H -2.717629 -2.686387 1.421920 H -4.437792 -2.900424 1.710043 C -4.981506 2.254611 -1.441515 H -5.642398 1.993500 -2.269534 H -5.511352 2.914551 -0.752996 H -4.091960 2.754545 -1.822671 C -1.482380 -0.858178 0.104371 O -1.032520 -1.811338 0.719951 O -0.686354 -0.005105 -0.642396 O 0.703150 -0.371146 -0.543842 H 1.223713 -0.159615 2.011116 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_105.log 38 Optimized geometry from 1m5fC_1m5pcaC_105.log C 1.259662 2.590283 0.137745 C 2.569212 0.851074 0.997308 C 2.410260 0.072926 -0.200486 C 1.644032 0.631895 -1.184460 H 1.460694 0.119014 -2.119002 N 1.077256 1.852140 -1.048350 N 2.023699 2.065516 1.126316 O 0.704289 3.707752 0.233175 N 3.308761 0.399913 2.031884 H 3.285918 0.931845 2.892533 H 3.555740 -0.576575 2.105210 C 0.188213 2.393273 -2.084441 H 0.180353 1.708278 -2.931304 H -0.823551 2.493341 -1.685483 H 0.545433 3.372268 -2.407775 C 2.943885 -1.328732 -0.345249 H 3.932662 -1.448547 0.117274 O 2.951928 -1.796110 -1.675600 C -3.710324 -0.049350 -0.458096 C -1.650485 -1.027626 -1.015457 C -1.246129 -1.062787 0.375771 C -2.161359 -0.571951 1.287464 H -1.935915 -0.561632 2.347334 N -3.353409 -0.092302 0.918497 N -2.839009 -0.523418 -1.372959 O -4.823275 0.425108 -0.755197 N -0.881074 -1.490219 -2.009687 H -1.205912 -1.377739 -2.960881 H 0.050655 -1.840962 -1.840267 C -4.321073 0.408341 1.905124 H -4.530262 1.461632 1.711425 H -5.247365 -0.163339 1.829154 H -3.894250 0.292153 2.900593 C 0.040227 -1.481800 0.940795 O 0.421497 -1.276201 2.078473 O 0.797220 -2.179048 0.013898 O 2.185949 -2.279648 0.427403 H 3.574656 -1.259263 -2.192054 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_114.log 38 Optimized geometry from 1m5fC_1m5pcaC_114.log C 5.586772 0.166373 -0.271288 C 3.499615 1.188966 -0.529601 C 2.841167 0.148831 0.216671 C 3.636661 -0.865336 0.669714 H 3.243819 -1.688553 1.253599 N 4.970328 -0.886828 0.433632 N 4.819381 1.178250 -0.742929 O 6.826059 0.123264 -0.438055 N 2.805738 2.236731 -1.017716 H 1.798058 2.208825 -1.079941 H 3.293814 2.907387 -1.596719 C 5.816530 -1.975979 0.941526 H 5.181363 -2.713194 1.431594 H 6.350409 -2.445668 0.113790 H 6.541222 -1.581184 1.656550 C 1.371094 0.216581 0.548090 H 1.098546 1.184435 0.980495 O 0.892330 -0.753293 1.434220 C -5.532560 0.393217 0.414442 C -3.268111 0.989304 0.566258 C -2.874572 -0.155198 -0.228510 C -3.892253 -0.986367 -0.648919 H -3.680013 -1.866719 -1.244404 N -5.177175 -0.747167 -0.357610 N -4.556010 1.213886 0.857969 O -6.741869 0.582065 0.648827 N -2.379215 1.856794 1.069330 H -1.390306 1.770648 0.884784 H -2.714802 2.622120 1.638400 C -6.255198 -1.611760 -0.860996 H -6.831856 -2.003469 -0.021965 H -6.913135 -1.034120 -1.512519 H -5.810024 -2.434251 -1.419442 C -1.516872 -0.563357 -0.609620 O -1.176898 -1.679441 -0.958641 O -0.652752 0.510552 -0.570741 O 0.730382 0.101052 -0.747612 H 0.959921 -1.633154 1.026463 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_77.log 38 Optimized geometry from 1m5fC_1m5pcaC_77.log C 4.108350 -1.445763 0.245599 C 3.378314 0.616502 1.081387 C 2.501865 0.819337 -0.043051 C 2.532123 -0.147558 -1.007413 H 1.942143 -0.071557 -1.911129 N 3.301684 -1.257894 -0.890176 N 4.133407 -0.482571 1.197749 O 4.777735 -2.501308 0.331786 N 3.505463 1.551376 2.045011 H 2.816769 2.287074 2.125954 H 4.071731 1.328108 2.852992 C 3.303802 -2.296193 -1.928200 H 2.635326 -1.992000 -2.732843 H 4.314914 -2.425177 -2.319332 H 2.960410 -3.242409 -1.505660 C 1.676328 2.073697 -0.218623 H 2.290972 2.923304 -0.549663 O 1.001888 2.360752 0.976120 C -4.228577 -1.502298 0.554792 C -1.969500 -0.938751 0.256191 C -2.323360 0.374319 -0.241759 C -3.671369 0.666731 -0.286892 H -4.017487 1.631348 -0.638880 N -4.608130 -0.216314 0.081037 N -2.915983 -1.809165 0.632745 O -5.135458 -2.290876 0.885017 N -0.700217 -1.346082 0.393588 H -0.527030 -2.260237 0.789740 H 0.082382 -0.753660 0.159627 C -6.042140 0.095146 -0.016115 H -6.503404 0.006868 0.968667 H -6.154894 1.112394 -0.388846 H -6.521348 -0.605471 -0.701995 C -1.425929 1.451720 -0.680205 O -1.714602 2.631382 -0.764569 O -0.199674 0.943746 -1.047515 O 0.760687 1.997306 -1.328243 H 0.631907 3.256611 0.916666 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_152.log 38 Optimized geometry from 1m5fC_1m5pcaC_152.log C 4.054442 1.500015 -0.219673 C 3.550685 -0.686401 -0.883117 C 2.496804 -0.796896 0.091805 C 2.312674 0.289202 0.899302 H 1.576266 0.301496 1.691104 N 3.050624 1.419057 0.761263 N 4.283966 0.425791 -1.012025 O 4.699437 2.569103 -0.323354 N 3.866412 -1.725968 -1.682598 H 4.566682 -1.586383 -2.398931 H 3.233844 -2.508594 -1.778076 C 2.821096 2.582837 1.626253 H 2.533151 3.444249 1.020292 H 2.020833 2.344953 2.326075 H 3.732769 2.821552 2.177361 C 1.719975 -2.084952 0.262156 H 2.354282 -2.885264 0.662136 O 1.179780 -2.568127 -0.941606 C -4.243354 1.466315 -0.496231 C -3.813543 -0.791935 -0.049059 C -2.415143 -0.519154 0.208176 C -2.010451 0.793367 0.061912 H -0.981055 1.092555 0.216659 N -2.867036 1.763678 -0.281962 N -4.663742 0.188913 -0.376795 O -4.999446 2.410575 -0.793399 N -4.306575 -2.032749 0.035158 H -5.287689 -2.187256 -0.154987 H -3.700661 -2.808877 0.268407 C -2.423710 3.157159 -0.440906 H -2.952072 3.793060 0.271166 H -1.351278 3.205727 -0.254958 H -2.639224 3.495507 -1.455475 C -1.474673 -1.565238 0.605917 O -1.709265 -2.760428 0.687212 O -0.251290 -1.011485 0.918179 O 0.722086 -2.017812 1.295203 H 0.769384 -1.834308 -1.429154 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_40.log 38 Optimized geometry from 1m5fC_1m5pcaC_40.log C -5.293434 0.463633 -0.250327 C -3.728918 -1.158723 -0.881490 C -2.729554 -0.610273 -0.001173 C -3.097374 0.495223 0.712850 H -2.414798 1.001344 1.382135 N -4.340878 1.029289 0.615342 N -4.950813 -0.623409 -0.982127 O -6.429181 0.988487 -0.312530 N -3.453734 -2.216222 -1.671071 H -2.629445 -2.777801 -1.506270 H -4.202324 -2.610686 -2.224529 C -4.720346 2.213022 1.398653 H -5.012520 3.023469 0.728312 H -5.559239 1.971360 2.054352 H -3.865605 2.524731 1.998039 C -1.329606 -1.183677 0.041749 H -0.795080 -1.005034 -0.894945 O -1.292061 -2.578376 0.236148 C 5.473956 0.288338 -0.324594 C 3.465698 1.450418 -0.641365 C 2.713321 0.428623 0.057710 C 3.440579 -0.641487 0.542245 H 2.972172 -1.454420 1.082400 N 4.765336 -0.730444 0.373105 N 4.790006 1.347722 -0.806629 O 6.705144 0.151733 -0.455649 N 2.866780 2.532189 -1.151675 H 1.869872 2.666330 -1.043623 H 3.429360 3.225113 -1.627074 C 5.529057 -1.869215 0.904442 H 6.263506 -1.510637 1.627570 H 4.836303 -2.556139 1.388615 H 6.044828 -2.377262 0.088302 C 1.268139 0.512344 0.235767 O 0.543569 1.426005 -0.124961 O 0.772679 -0.618417 0.873884 O -0.644951 -0.495554 1.102532 H -1.864610 -2.814613 0.985894 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_125.log 38 Optimized geometry from 1m5fC_1m5pcaC_125.log C 5.583528 0.174982 -0.137627 C 3.719920 1.345446 0.654144 C 2.811588 0.386986 0.083302 C 3.380897 -0.679411 -0.552974 H 2.791946 -1.463490 -1.011092 N 4.727471 -0.814299 -0.653496 N 5.044698 1.229999 0.520261 O 6.818132 0.038481 -0.297264 N 3.258432 2.419027 1.327687 H 3.930720 3.026679 1.776997 H 2.300121 2.455942 1.645613 C 5.324724 -1.969020 -1.337518 H 5.858532 -1.639109 -2.231264 H 6.025006 -2.470166 -0.667206 H 4.529828 -2.659334 -1.617253 C 1.319767 0.598653 0.190197 H 1.018640 1.560127 -0.236310 O 0.844864 0.607962 1.515210 C -5.554301 0.272286 -0.131057 C -3.956332 -1.300444 0.544393 C -2.878712 -0.504492 -0.005295 C -3.239022 0.696575 -0.584910 H -2.502500 1.370461 -1.004032 N -4.516086 1.093684 -0.653858 N -5.230075 -0.898648 0.458103 O -6.726303 0.679735 -0.240205 N -3.720961 -2.467418 1.154902 H -2.775247 -2.810972 1.260174 H -4.502118 -2.996220 1.519001 C -4.890189 2.381065 -1.259694 H -5.394039 3.000504 -0.515936 H -3.987153 2.881267 -1.607699 H -5.564060 2.207606 -2.099989 C -1.484754 -0.934707 0.050624 O -1.048791 -1.904070 0.650214 O -0.683136 -0.102512 -0.713988 O 0.709632 -0.448744 -0.582450 H 1.188088 -0.174006 1.980153 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_85.log 38 Optimized geometry from 1m5fC_1m5pcaC_85.log C 4.106106 1.465116 -0.172239 C 3.424436 -0.586584 -1.070599 C 2.515903 -0.821250 0.022354 C 2.515345 0.120901 1.012244 H 1.904754 0.018039 1.899241 N 3.277355 1.239685 0.941272 N 4.171625 0.521769 -1.142107 O 4.758440 2.533195 -0.221084 N 3.587140 -1.498735 -2.050084 H 2.928982 -2.258610 -2.155643 H 4.177823 -1.259249 -2.835506 C 3.244569 2.250216 2.006259 H 2.576388 1.905887 2.794659 H 4.248552 2.391495 2.410853 H 2.881723 3.199108 1.606427 C 1.685810 -2.084357 0.124986 H 2.295117 -2.951174 0.407309 O 1.034537 -2.422618 -1.071327 C -4.222490 1.487258 -0.590653 C -1.969079 0.895563 -0.303290 C -2.337482 -0.384645 0.265786 C -3.690549 -0.646812 0.350307 H -4.048043 -1.585758 0.756048 N -4.616825 0.233553 -0.046913 N -2.906169 1.765338 -0.703308 O -5.120392 2.275050 -0.945470 N -0.696080 1.274688 -0.481940 H 0.081446 0.682928 -0.230147 H -0.516998 2.167087 -0.922521 C -6.054480 -0.049851 0.077280 H -6.516718 0.687884 0.735368 H -6.522702 0.002880 -0.906730 H -6.179417 -1.047990 0.495070 C -1.454435 -1.462818 0.728567 O -1.776860 -2.621396 0.917643 O -0.186328 -0.982714 0.973225 O 0.761247 -2.053311 1.231241 H 0.622693 -1.628700 -1.452695 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_146.log 38 Optimized geometry from 1m5fC_1m5pcaC_146.log C -2.708744 2.086880 -0.786781 C -3.275371 0.404335 0.742508 C -2.411754 -0.549221 0.093067 C -1.784281 -0.106615 -1.036532 H -1.174936 -0.760446 -1.645882 N -1.902577 1.167949 -1.480540 N -3.390591 1.665265 0.303962 O -2.769593 3.263680 -1.212533 N -4.038138 0.059126 1.797699 H -4.583721 0.778332 2.252977 H -3.897059 -0.824623 2.267563 C -1.175477 1.628972 -2.671138 H -0.495281 2.438120 -2.397839 H -0.604760 0.795331 -3.079090 H -1.880927 1.993776 -3.419970 C -2.278448 -1.992607 0.543620 H -3.102739 -2.613016 0.172997 O -2.259228 -2.151057 1.939641 C 3.839093 1.082753 0.676896 C 3.165695 -0.540214 -0.870624 C 1.935581 -0.777592 -0.145754 C 1.713104 0.013612 0.964650 H 0.800411 -0.062516 1.542525 N 2.607180 0.922278 1.372497 N 4.065337 0.349800 -0.435468 O 4.653451 1.909824 1.128006 N 3.447257 -1.204744 -1.997116 H 4.314890 -1.010507 -2.479308 H 2.780965 -1.856317 -2.390611 C 2.357736 1.768723 2.549312 H 1.366653 1.540005 2.939323 H 3.111604 1.566898 3.312002 H 2.408542 2.819629 2.261286 C 0.942118 -1.754442 -0.575179 O 0.889750 -2.318458 -1.657910 O 0.034936 -1.988249 0.434088 O -1.159137 -2.660794 -0.067897 H -1.599867 -1.549456 2.325367 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_54.log 38 Optimized geometry from 1m5fC_1m5pcaC_54.log C -2.900296 2.076886 -0.550674 C -3.602714 0.056747 0.404067 C -2.455667 -0.647406 -0.110519 C -1.613189 0.086847 -0.895467 H -0.753532 -0.347416 -1.385626 N -1.799948 1.411631 -1.117880 N -3.794086 1.361181 0.171909 O -3.014913 3.310385 -0.737899 N -4.558385 -0.581894 1.109236 H -4.386845 -1.506468 1.479845 H -5.302186 -0.029226 1.514595 C -0.795518 2.200709 -1.843828 H -0.048447 1.523711 -2.256648 H -1.273035 2.756897 -2.651498 H -0.312741 2.902310 -1.159191 C -2.241897 -2.127521 0.146422 H -2.930415 -2.745446 -0.442767 O -2.441879 -2.486174 1.492349 C 3.759005 1.350480 0.568768 C 3.521656 -0.812813 -0.297199 C 2.110921 -0.832319 0.025952 C 1.598320 0.313907 0.602090 H 0.550425 0.403992 0.855457 N 2.365456 1.379321 0.861386 N 4.286045 0.244386 -0.001178 O 4.431120 2.360860 0.847349 N 4.110605 -1.857024 -0.891651 H 3.561522 -2.646678 -1.204844 H 5.093686 -1.801997 -1.122840 C 1.788842 2.619058 1.405340 H 2.282927 2.874560 2.343678 H 1.932448 3.432352 0.691891 H 0.725166 2.460878 1.578895 C 1.235421 -1.944070 -0.329388 O 1.474743 -2.832077 -1.134612 O 0.056017 -1.876060 0.373918 O -0.988474 -2.622418 -0.338967 H -1.968988 -1.859832 2.065803 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_83.log 38 Optimized geometry from 1m5fC_1m5pcaC_83.log C -5.514432 -0.334102 -0.191786 C -3.649570 1.007905 -0.637655 C -2.807976 0.198842 0.205233 C -3.396008 -0.897695 0.772798 H -2.840175 -1.577607 1.408456 N -4.704012 -1.188150 0.582619 N -4.947908 0.739756 -0.795272 O -6.729351 -0.607607 -0.304488 N -3.162620 2.091155 -1.282198 H -2.166813 2.206565 -1.417593 H -3.778289 2.574709 -1.923467 C -5.320456 -2.370588 1.199851 H -6.107443 -2.061776 1.890630 H -5.753155 -3.006617 0.425620 H -4.551985 -2.921941 1.740568 C -1.377405 0.513288 0.541474 H -0.929974 -0.275438 1.148789 O -1.164897 1.711166 1.243457 C 5.562742 0.097506 0.336066 C 3.408843 1.027942 0.414972 C 2.839310 -0.141503 -0.222817 C 3.719538 -1.161168 -0.524090 H 3.370065 -2.073609 -0.992980 N 5.029557 -1.076495 -0.263808 N 4.723182 1.102207 0.665730 O 6.792414 0.141518 0.534118 N 2.668152 2.075772 0.801524 H 3.127204 2.847285 1.267274 H 1.667708 2.102763 0.664647 C 5.957151 -2.163616 -0.610304 H 6.471777 -2.503986 0.289512 H 5.387640 -2.984799 -1.043399 H 6.692585 -1.801385 -1.330636 C 1.433983 -0.396833 -0.560156 O 0.953076 -1.475224 -0.859772 O 0.697357 0.769245 -0.521167 O -0.711266 0.529074 -0.751359 H -1.666580 2.440871 0.844565 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_150.log 38 Optimized geometry from 1m5fC_1m5pcaC_150.log C 2.209451 2.083251 -0.926536 C 1.583425 -0.150179 -1.265860 C 2.420084 -0.597577 -0.181278 C 3.137967 0.371955 0.464217 H 3.792656 0.131970 1.295312 N 3.065197 1.676667 0.117683 N 1.499064 1.146175 -1.595394 O 2.144996 3.303766 -1.197829 N 0.864615 -1.011803 -2.007882 H 0.802805 -1.984083 -1.740701 H 0.187277 -0.639250 -2.659394 C 3.853355 2.701516 0.815259 H 3.184267 3.444225 1.253677 H 4.434343 2.220896 1.601614 H 4.525210 3.195273 0.110560 C 2.477497 -1.997420 0.375114 H 3.395305 -2.137984 0.960707 O 2.316722 -3.023683 -0.582517 C -4.034366 0.398509 -0.429613 C -2.372919 -1.253405 -0.269830 C -1.624087 -0.464420 0.687447 C -2.163211 0.764676 1.014199 H -1.660310 1.422606 1.712825 N -3.310037 1.207977 0.487674 N -3.529891 -0.804484 -0.775746 O -5.107898 0.844920 -0.877859 N -1.981078 -2.466467 -0.683392 H -2.543113 -2.938980 -1.378859 H -1.089075 -2.858264 -0.419401 C -3.853886 2.529644 0.833737 H -4.827187 2.412232 1.312929 H -3.161564 3.020743 1.515943 H -3.967479 3.125519 -0.073027 C -0.346385 -0.779694 1.338893 O 0.202622 -0.110273 2.195266 O 0.188121 -1.949836 0.841688 O 1.496945 -2.233754 1.398996 H 3.018164 -2.941602 -1.249238 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_34.log 38 Optimized geometry from 1m5fC_1m5pcaC_34.log C -5.337287 0.428465 -0.221366 C -3.758043 -1.179624 -0.853156 C -2.752764 -0.600927 0.000286 C -3.128040 0.506387 0.707117 H -2.442657 1.033535 1.357238 N -4.381976 1.018159 0.624239 N -4.989506 -0.664636 -0.941396 O -6.480519 0.937787 -0.277115 N -3.479835 -2.243399 -1.634293 H -2.657269 -2.802458 -1.453146 H -4.238801 -2.663481 -2.154088 C -4.769591 2.204453 1.399784 H -5.085353 3.002062 0.724763 H -5.595116 1.956110 2.069763 H -3.911757 2.537202 1.983116 C -1.339209 -1.129565 0.017628 H -0.823292 -0.924725 -0.926703 O -1.348064 -2.514568 0.274354 C 5.495694 0.252826 -0.297631 C 3.509072 1.435051 -0.670842 C 2.732822 0.441194 0.042220 C 3.438404 -0.624319 0.567045 H 2.951806 -1.415606 1.123052 N 4.763985 -0.735565 0.419262 N 4.833902 1.309436 -0.815769 O 6.725920 0.093451 -0.411096 N 2.932011 2.512106 -1.215155 H 3.510459 3.185758 -1.699144 H 1.936394 2.664787 -1.120397 C 5.504604 -1.871663 0.988163 H 6.242726 -1.505793 1.703712 H 4.797318 -2.530932 1.489569 H 6.013860 -2.413002 0.189459 C 1.286441 0.547498 0.196578 O 0.580473 1.469058 -0.180138 O 0.765973 -0.572693 0.832781 O -0.648451 -0.421488 1.064312 H -0.503664 -2.887198 -0.025149 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_42.log 38 Optimized geometry from 1m5fC_1m5pcaC_42.log C -5.598152 -0.148887 -0.177303 C -3.762598 -1.355630 0.624992 C -2.834594 -0.389319 0.102561 C -3.379650 0.697829 -0.518380 H -2.773784 1.490093 -0.938792 N -4.722386 0.844382 -0.650280 N -5.083054 -1.226001 0.464086 O -6.828033 0.003579 -0.358774 N -3.323056 -2.454114 1.274157 H -2.377096 -2.494747 1.627251 H -4.010232 -3.062047 1.700214 C -5.294017 2.021451 -1.318697 H -5.822910 1.716805 -2.224140 H -5.994257 2.521666 -0.647517 H -4.485674 2.704264 -1.577455 C -1.350242 -0.611796 0.235923 H -1.043162 -1.560571 -0.219197 O -0.991594 -0.587316 1.597840 C 5.569004 -0.276254 -0.149878 C 3.981390 1.301646 0.538400 C 2.896495 0.510361 -0.004162 C 3.249520 -0.687519 -0.595040 H 2.509511 -1.355189 -1.017855 N 4.524708 -1.088214 -0.675411 N 5.252826 0.893784 0.444842 O 6.738209 -0.690497 -0.263341 N 3.755539 2.468651 1.152231 H 4.541699 2.993673 1.510978 H 2.812855 2.821711 1.253792 C 4.889993 -2.372119 -1.293432 H 5.563108 -2.195520 -2.133664 H 5.391652 -3.000807 -0.555973 H 3.983126 -2.863690 -1.643705 C 1.503729 0.942747 0.071240 O 1.084635 1.941022 0.634368 O 0.678368 0.067283 -0.614997 O -0.708099 0.448451 -0.495730 H -0.140029 -1.040295 1.706406 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_80.log 38 Optimized geometry from 1m5fC_1m5pcaC_80.log C -4.021807 1.586731 -0.497594 C -3.300578 -0.528095 -1.184325 C -2.480540 -0.684186 -0.014058 C -2.511375 0.340168 0.887782 H -1.936007 0.314387 1.804248 N -3.261213 1.451400 0.679075 N -4.022614 0.576259 -1.400576 O -4.676272 2.641270 -0.665191 N -3.356746 -1.495182 -2.121541 H -2.975726 -2.415095 -1.954124 H -3.997659 -1.382759 -2.895610 C -3.297745 2.543542 1.660572 H -2.971056 3.473576 1.192051 H -4.316041 2.671020 2.033853 H -2.633152 2.297174 2.488011 C -1.645629 -1.920563 0.195441 H -1.026620 -2.153765 -0.675768 O -2.396691 -3.067456 0.484294 C 4.485345 1.290673 -0.454954 C 3.778620 -0.932988 -0.252635 C 2.464703 -0.520189 0.195967 C 2.244521 0.841378 0.271288 H 1.293178 1.251167 0.586425 N 3.195836 1.730370 -0.042466 N 4.723781 -0.034541 -0.555153 O 5.340587 2.160004 -0.708475 N 4.096854 -2.225912 -0.382627 H 3.418230 -2.945916 -0.170797 H 5.027001 -2.473026 -0.693131 C 2.949446 3.177485 0.048271 H 3.093178 3.636274 -0.931225 H 1.924897 3.334078 0.383165 H 3.645213 3.622921 0.760967 C 1.424821 -1.482123 0.547242 O 1.508818 -2.698133 0.479342 O 0.277823 -0.838321 0.984163 O -0.753018 -1.783440 1.342794 H -3.125388 -2.829173 1.081567 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_166.log 38 Optimized geometry from 1m5fC_1m5pcaC_166.log C -3.644172 1.740334 -0.438212 C -3.121866 -0.393451 -1.240176 C -2.405399 -0.724314 -0.038778 C -2.390541 0.229889 0.938214 H -1.887947 0.073984 1.883842 N -2.991470 1.433213 0.770220 N -3.703138 0.799335 -1.411559 O -4.160049 2.874826 -0.562636 N -3.223263 -1.277312 -2.252653 H -3.783341 -1.031399 -3.058099 H -2.941667 -2.241361 -2.148971 C -2.955517 2.455955 1.823618 H -2.412784 2.057396 2.679848 H -2.452248 3.350913 1.452376 H -3.972906 2.715392 2.122274 C -1.695933 -2.044492 0.116086 H -1.089168 -2.286848 -0.761741 O -2.544288 -3.135650 0.341807 C 4.218083 1.388762 -0.411173 C 3.691336 -0.886315 -0.234314 C 2.337410 -0.584263 0.179529 C 2.003286 0.754250 0.254210 H 1.009406 1.079475 0.536021 N 2.887961 1.720090 -0.026492 N 4.568570 0.087885 -0.504109 O 5.002210 2.326456 -0.650895 N 4.116429 -2.148935 -0.358398 H 5.074048 -2.319661 -0.635459 H 3.488692 -2.922344 -0.181306 C 2.526006 3.142980 0.060782 H 2.665378 3.617003 -0.912093 H 1.482752 3.221655 0.363875 H 3.163348 3.635479 0.796835 C 1.366098 -1.626258 0.499833 O 1.502951 -2.828207 0.335657 O 0.224908 -1.070323 1.049428 O -0.807204 -2.054390 1.277982 H -3.250153 -2.869776 0.955076 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_55.log 38 Optimized geometry from 1m5fC_1m5pcaC_55.log C 1.957774 2.223631 0.894996 C 1.479108 0.004253 1.468647 C 2.326680 -0.499017 0.425259 C 2.934111 0.439577 -0.365253 H 3.562709 0.156177 -1.200650 N 2.779367 1.764191 -0.155076 N 1.330488 1.317807 1.680288 O 1.835920 3.458817 1.054254 N 0.813197 -0.819921 2.308832 H 0.662865 -1.788847 2.067665 H 0.125762 -0.399316 2.920599 C 3.433578 2.759273 -1.014990 H 2.678646 3.369980 -1.513710 H 4.073382 3.403622 -0.409220 H 4.035778 2.238076 -1.758427 C 2.480128 -1.953142 0.089907 H 2.199087 -2.616758 0.910676 O 3.761046 -2.228104 -0.384898 C -4.050618 0.265740 0.313236 C -2.365964 -1.370065 0.315928 C -1.589114 -0.629228 -0.656561 C -2.126318 0.573093 -1.072370 H -1.600886 1.197098 -1.785216 N -3.297204 1.032233 -0.617031 N -3.548507 -0.909775 0.746600 O -5.146414 0.722325 0.692497 N -1.973168 -2.549622 0.817609 H -2.552910 -2.987475 1.521198 H -1.060182 -2.932709 0.620915 C -3.829963 2.333250 -1.048163 H -4.789978 2.191539 -1.546974 H -3.967634 2.976224 -0.177437 H -3.118710 2.788152 -1.736202 C -0.280792 -0.960515 -1.234694 O 0.287064 -0.338109 -2.113820 O 0.260257 -2.083695 -0.640990 O 1.617223 -2.327685 -1.066441 H 3.890429 -3.189654 -0.402238 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_60.log 38 Optimized geometry from 1m5fC_1m5pcaC_60.log C 3.143078 1.827655 0.343941 C 1.635686 0.276364 1.240844 C 2.153691 -0.781918 0.417126 C 3.130007 -0.422358 -0.471840 H 3.553099 -1.126931 -1.179634 N 3.624280 0.835053 -0.532364 N 2.141543 1.514045 1.198914 O 3.655655 2.967948 0.289364 N 0.630638 0.070083 2.123510 H 0.020874 -0.729821 2.030653 H 0.223363 0.892101 2.551458 C 4.678886 1.196746 -1.488747 H 4.337526 2.017186 -2.122357 H 5.575738 1.510808 -0.950982 H 4.905220 0.327834 -2.105529 C 1.626962 -2.194508 0.447009 H 0.934246 -2.357528 1.273193 O 2.574247 -3.216577 0.542073 C -3.746073 1.644852 -0.087471 C -3.557387 -0.688914 -0.049387 C -2.141415 -0.620761 -0.339615 C -1.598334 0.644354 -0.454000 H -0.543294 0.797244 -0.640896 N -2.345696 1.746894 -0.324214 N -4.300598 0.419992 0.048203 O -4.397747 2.703279 -0.010086 N -4.175785 -1.863373 0.121968 H -5.162746 -1.869728 0.342499 H -3.650490 -2.728004 0.120376 C -1.747971 3.087582 -0.409323 H -1.919930 3.624283 0.525088 H -0.677869 2.978941 -0.580176 H -2.201055 3.641414 -1.232768 C -1.298276 -1.806086 -0.440347 O -1.587173 -2.940694 -0.094193 O -0.074669 -1.481286 -1.003197 O 0.907322 -2.523178 -0.802834 H 3.290428 -3.090646 -0.101211 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_74.log 38 Optimized geometry from 1m5fC_1m5pcaC_74.log C 1.888322 2.445497 0.389779 C 2.409517 0.398019 1.402748 C 2.423899 -0.279053 0.134665 C 2.198270 0.500303 -0.967663 H 2.185291 0.078183 -1.965155 N 1.956497 1.827347 -0.875475 N 2.140293 1.706866 1.495356 O 1.602248 3.663125 0.439642 N 2.667649 -0.245728 2.556445 H 2.609360 0.268395 3.425075 H 2.897514 -1.227008 2.596977 C 1.669766 2.635111 -2.068392 H 0.647479 3.016020 -2.019954 H 2.363529 3.475735 -2.121307 H 1.786269 2.006630 -2.950653 C 2.621138 -1.763229 -0.026476 H 2.487077 -2.313463 0.905407 O 3.848633 -2.158202 -0.567814 C -3.918728 0.169906 0.878742 C -1.783112 -0.782253 1.084510 C -1.620392 -0.824560 -0.354496 C -2.665349 -0.316188 -1.100408 H -2.616273 -0.299064 -2.182911 N -3.778062 0.168764 -0.537275 N -2.904304 -0.298337 1.635971 O -4.980349 0.614506 1.355756 N -0.835351 -1.200448 1.934113 H -0.991238 -1.081742 2.926160 H 0.067299 -1.517001 1.611762 C -4.889019 0.690862 -1.347825 H -5.782677 0.088461 -1.176333 H -5.091915 1.724904 -1.065642 H -4.606453 0.644048 -2.398765 C -0.457296 -1.283879 -1.121366 O -0.217397 -1.015737 -2.285180 O 0.347882 -2.109025 -0.362769 O 1.641159 -2.318118 -0.981420 H 4.118170 -1.528970 -1.257238 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_151.log 38 Optimized geometry from 1m5fC_1m5pcaC_151.log C -5.609649 0.027902 -0.002902 C -3.759068 -1.332377 0.441570 C -2.840481 -0.303370 0.029924 C -3.396902 0.877842 -0.372544 H -2.800710 1.718580 -0.702776 N -4.740865 1.065140 -0.386465 N -5.083326 -1.150478 0.409382 O -6.843917 0.234585 -0.052735 N -3.310638 -2.537239 0.850031 H -3.983840 -3.204435 1.203134 H -2.340251 -2.668308 1.099892 C -5.325319 2.340841 -0.819385 H -5.921044 2.767078 -0.009918 H -4.518784 3.024665 -1.081322 H -5.966372 2.178834 -1.688050 C -1.353434 -0.568721 0.028746 H -1.091395 -1.400778 -0.631827 O -0.842459 -0.914621 1.293216 C 5.532922 -0.496210 -0.278346 C 3.259822 -0.943922 -0.652143 C 2.874331 0.316679 -0.052503 C 3.900017 1.098365 0.438995 H 3.691526 2.048565 0.917083 N 5.184560 0.734736 0.342961 N 4.548979 -1.295892 -0.743258 O 6.742443 -0.782523 -0.363681 N 2.364743 -1.828337 -1.113189 H 2.700324 -2.701469 -1.497567 H 1.373437 -1.637596 -1.103491 C 6.266823 1.586016 0.857950 H 6.828402 1.043437 1.620070 H 6.937292 1.858301 0.041234 H 5.828744 2.484050 1.291706 C 1.519715 0.848535 0.136534 O 1.190312 1.713702 0.926271 O 0.640321 0.266714 -0.756741 O -0.728765 0.623937 -0.478753 H -1.157643 -0.270269 1.949615 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_84.log 38 Optimized geometry from 1m5fC_1m5pcaC_84.log C 3.067359 2.166600 0.135777 C 3.553264 0.023690 -0.678311 C 2.556273 -0.580016 0.169291 C 1.905713 0.269149 1.019740 H 1.183957 -0.084664 1.744034 N 2.134721 1.604184 1.025352 N 3.769037 1.345494 -0.679920 O 3.218184 3.410167 0.137424 N 4.341017 -0.720648 -1.479101 H 4.125093 -1.693862 -1.645926 H 4.975758 -0.246285 -2.107119 C 1.387556 2.498810 1.918438 H 0.739116 1.896931 2.554257 H 2.081898 3.070325 2.536665 H 0.781464 3.189538 1.328502 C 2.292165 -2.073604 0.200881 H 3.024764 -2.607181 0.817517 O 2.321799 -2.677371 -1.067446 C -4.069463 0.806582 -1.053957 C -1.850142 0.043816 -1.087478 C -2.019571 -0.622799 0.187056 C -3.253093 -0.480630 0.790032 H -3.453287 -0.930856 1.755412 N -4.253455 0.202397 0.220556 N -2.862344 0.715210 -1.651204 O -5.039347 1.401211 -1.561912 N -0.688936 0.048483 -1.756460 H 0.141663 -0.392810 -1.390421 H -0.627579 0.586375 -2.610800 C -5.564853 0.333852 0.872978 H -5.782629 1.388952 1.046781 H -6.337444 -0.092880 0.231580 H -5.536048 -0.199614 1.821908 C -1.026075 -1.395147 0.942925 O -1.078790 -1.666720 2.130148 O -0.006612 -1.815038 0.127137 O 1.080961 -2.404906 0.901585 H 1.758651 -2.170373 -1.676681 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_163.log 38 Optimized geometry from 1m5fC_1m5pcaC_163.log C 3.663171 -1.671921 0.436066 C 1.993216 -0.171984 1.114124 C 2.495773 0.855553 0.236655 C 3.604789 0.532188 -0.494630 H 4.058272 1.241821 -1.178252 N 4.196760 -0.682688 -0.413701 N 2.576410 -1.376503 1.185326 O 4.223189 -2.791955 0.469212 N 0.930297 0.033135 1.910080 H 0.415161 0.901028 1.870636 H 0.571559 -0.738374 2.455410 C 5.383144 -1.009604 -1.215579 H 5.667080 -0.131445 -1.794626 H 6.206513 -1.296321 -0.558799 H 5.157675 -1.838475 -1.889568 C 1.881659 2.217888 0.030245 H 2.623886 2.910377 -0.387919 O 1.268157 2.764541 1.180669 C -4.143114 -1.570634 -0.097523 C -1.922115 -0.989034 -0.592816 C -2.199563 0.417105 -0.374101 C -3.496268 0.730159 -0.015754 H -3.786053 1.758854 0.162814 N -4.447714 -0.199766 0.125410 N -2.884676 -1.909823 -0.445662 O -5.061741 -2.401452 0.041335 N -0.719625 -1.450608 -0.963032 H -0.597098 -2.450472 -1.053050 H 0.086601 -0.847695 -1.032135 C -5.829562 0.156862 0.479208 H -6.122960 -0.371029 1.387702 H -5.882578 1.232262 0.643911 H -6.499550 -0.126331 -0.334516 C -1.289732 1.565216 -0.500931 O -1.591609 2.736350 -0.354095 O -0.019908 1.148387 -0.819986 O 0.901877 2.250214 -1.016551 H 1.933228 2.840117 1.884979 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_143.log 38 Optimized geometry from 1m5fC_1m5pcaC_143.log C 1.901924 2.241899 0.920803 C 1.486856 0.003812 1.470142 C 2.330730 -0.464704 0.407498 C 2.901571 0.499645 -0.379535 H 3.525772 0.242824 -1.226812 N 2.715291 1.817155 -0.150162 N 1.308107 1.310254 1.701917 O 1.756759 3.471518 1.102254 N 0.855586 -0.847016 2.310140 H 0.156915 -0.452124 2.926270 H 0.730203 -1.816535 2.058946 C 3.332761 2.840357 -1.004287 H 3.919474 2.344526 -1.776849 H 2.555691 3.451592 -1.466788 H 3.981069 3.479713 -0.402109 C 2.521956 -1.911218 0.055926 H 2.274991 -2.590606 0.875165 O 3.803009 -2.141975 -0.442042 C -3.990844 0.265958 0.395110 C -2.286000 -1.349135 0.399830 C -1.579550 -0.664864 -0.664208 C -2.191438 0.466972 -1.166566 H -1.735670 1.030406 -1.971934 N -3.355033 0.925293 -0.692597 N -3.433413 -0.859260 0.889423 O -5.045575 0.758698 0.839727 N -1.860997 -2.501924 0.934939 H -2.397579 -2.910029 1.688747 H -0.982963 -2.922005 0.668001 C -3.984007 2.134207 -1.245745 H -4.993928 1.896385 -1.582818 H -4.031584 2.908474 -0.478075 H -3.384702 2.480794 -2.086937 C -0.277303 -0.986893 -1.260681 O 0.261618 -0.376435 -2.166367 O 0.296773 -2.085640 -0.652587 O 1.654197 -2.302706 -1.090493 H 3.961350 -3.098824 -0.474073 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_165.log 38 Optimized geometry from 1m5fC_1m5pcaC_165.log C -3.260699 -1.870669 0.532032 C -1.882063 -0.179142 1.382767 C -2.324594 0.749441 0.381761 C -3.211622 0.267973 -0.541939 H -3.576576 0.886866 -1.353341 N -3.679686 -0.999155 -0.495414 N -2.366634 -1.425642 1.445397 O -3.734360 -3.028862 0.555689 N -0.978862 0.163976 2.326915 H -0.624817 -0.570148 2.926186 H -0.409578 0.992625 2.234726 C -4.632257 -1.499529 -1.495416 H -4.201033 -2.351947 -2.023605 H -5.554978 -1.812991 -1.003619 H -4.846835 -0.699953 -2.203388 C -1.833553 2.159755 0.262135 H -1.214750 2.474066 1.104098 O -2.890963 3.047084 0.050876 C 4.057484 -1.461563 -0.194365 C 1.819612 -0.884490 -0.608355 C 2.084844 0.509318 -0.313944 C 3.381021 0.820717 0.045446 H 3.660524 1.839706 0.286554 N 4.349445 -0.101613 0.101877 N 2.795565 -1.799609 -0.533662 O 4.990234 -2.285178 -0.124047 N 0.607255 -1.339575 -0.953866 H -0.203062 -0.737484 -0.981674 H 0.486265 -2.336215 -1.076295 C 5.734195 0.253864 0.444956 H 6.045434 -0.294939 1.335107 H 6.392651 -0.004026 -0.386218 H 5.782638 1.325058 0.635704 C 1.140901 1.632993 -0.321352 O 1.325227 2.730447 0.175182 O -0.015557 1.299995 -0.993167 O -1.010667 2.343445 -0.961723 H -2.576371 3.953245 0.202198 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_72.log 38 Optimized geometry from 1m5fC_1m5pcaC_72.log C -5.390205 0.482494 -0.458574 C -3.724365 -1.113648 -0.847420 C -2.795229 -0.426079 0.010054 C -3.250975 0.717566 0.601471 H -2.631271 1.317799 1.255079 N -4.511562 1.174695 0.393490 N -4.961788 -0.653625 -1.060163 O -6.542262 0.944092 -0.626566 N -3.362771 -2.236738 -1.501874 H -2.539682 -2.750269 -1.218176 H -4.073212 -2.731382 -2.025361 C -4.992567 2.402525 1.039862 H -5.308369 3.120257 0.280596 H -5.839918 2.172403 1.688895 H -4.183805 2.829841 1.631303 C -1.383326 -0.928022 0.174112 H -0.837316 -0.908445 -0.776103 O -1.403296 -2.234908 0.698553 C 5.529164 -0.176582 -0.168040 C 3.418203 -1.019064 0.418691 C 2.785563 0.249884 0.122642 C 3.614316 1.244779 -0.358073 H 3.216360 2.217857 -0.621166 N 4.931233 1.067701 -0.511281 N 4.739469 -1.180631 0.268903 O 6.763814 -0.283302 -0.295662 N 2.730683 -2.093938 0.828502 H 3.235860 -2.951178 1.008974 H 1.733468 -2.063836 0.981509 C 5.799677 2.143591 -1.012081 H 6.311942 1.807951 -1.915057 H 5.183568 3.012962 -1.237743 H 6.540323 2.400403 -0.253213 C 1.369266 0.611115 0.245853 O 0.834982 1.598361 -0.224582 O 0.683637 -0.316697 1.011867 O -0.724376 -0.019699 1.078221 H -0.541919 -2.650756 0.531791 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_154.log 38 Optimized geometry from 1m5fC_1m5pcaC_154.log C 0.369820 2.178238 1.049794 C 1.239143 0.080779 1.618262 C 2.201018 0.136045 0.552645 C 2.192124 1.273997 -0.210051 H 2.865996 1.396875 -1.048905 N 1.337361 2.292163 0.028228 N 0.383087 1.084293 1.844875 O -0.462111 3.102755 1.183320 N 1.169674 -0.967829 2.468770 H 0.356457 -1.012134 3.069643 H 1.589046 -1.854423 2.229128 C 1.313643 3.487815 -0.824738 H 0.366217 3.538390 -1.365206 H 1.421990 4.380919 -0.207423 H 2.138309 3.428560 -1.534495 C 3.076253 -1.012510 0.144946 H 3.138218 -1.800521 0.897347 O 4.339944 -0.576087 -0.249442 C -3.493301 -0.534192 0.303391 C -1.545579 -1.837690 0.171760 C -0.999082 -0.989238 -0.866182 C -1.787994 0.074938 -1.258537 H -1.441425 0.770478 -2.013356 N -2.987159 0.316675 -0.718098 N -2.750013 -1.588697 0.700507 O -4.607914 -0.262698 0.788610 N -0.909702 -2.926567 0.628740 H 0.058360 -3.099162 0.398964 H -1.321125 -3.423356 1.408081 C -3.799916 1.470815 -1.131731 H -3.964501 2.128335 -0.276805 H -3.270051 2.008873 -1.916754 H -4.762842 1.122185 -1.508372 C 0.333432 -1.033036 -1.475294 O 0.716692 -0.334806 -2.396281 O 1.159560 -1.953776 -0.846590 O 2.552085 -1.662028 -1.098191 H 4.939190 -1.337920 -0.299991 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_148.log 38 Optimized geometry from 1m5fC_1m5pcaC_148.log C 5.351297 0.636975 0.334577 C 3.873500 -1.142192 0.706401 C 2.803554 -0.462902 0.020591 C 3.091970 0.787839 -0.450679 H 2.348876 1.400825 -0.943009 N 4.324085 1.339529 -0.319500 N 5.086140 -0.591561 0.839003 O 6.477921 1.176362 0.427781 N 3.683843 -2.347592 1.277717 H 2.857745 -2.890374 1.064976 H 4.479474 -2.811899 1.695226 C 4.614920 2.681277 -0.843512 H 5.436663 2.628886 -1.559965 H 3.723838 3.065859 -1.338811 H 4.895758 3.347484 -0.025293 C 1.410904 -1.053053 -0.067298 H 0.874883 -0.983570 0.883303 O 1.384648 -2.414494 -0.419089 C -5.534836 -0.113346 0.174933 C -3.452768 -1.074144 -0.325952 C -2.774292 0.187421 -0.109379 C -3.568141 1.244446 0.290904 H -3.136026 2.218809 0.487220 N -4.892141 1.126993 0.444319 N -4.781585 -1.172505 -0.188846 O -6.773908 -0.164123 0.294886 N -2.804961 -2.202336 -0.647179 H -1.805534 -2.224946 -0.789011 H -3.343948 -3.049243 -0.770095 C -5.724122 2.268006 0.855474 H -6.270569 2.010993 1.764137 H -5.074619 3.121613 1.043982 H -6.435445 2.509349 0.064042 C -1.344912 0.487089 -0.248546 O -0.779209 1.492831 0.139845 O -0.688253 -0.527126 -0.921838 O 0.721175 -0.257364 -1.049083 H 1.919789 -2.544667 -1.220415 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_158.log 38 Optimized geometry from 1m5fC_1m5pcaC_158.log C 5.392299 0.534291 0.406570 C 3.768648 -1.080455 0.886737 C 2.806568 -0.439622 0.029274 C 3.224489 0.695790 -0.604974 H 2.575701 1.263498 -1.258909 N 4.479592 1.184228 -0.442353 N 5.001048 -0.588995 1.055802 O 6.540199 1.020299 0.527907 N 3.445793 -2.187439 1.587127 H 2.629527 -2.728398 1.336079 H 4.179934 -2.650288 2.106878 C 4.921025 2.399441 -1.140581 H 5.761043 2.164277 -1.797195 H 4.092018 2.787452 -1.731540 H 5.235394 3.149927 -0.413073 C 1.400269 -0.970519 -0.092155 H 0.859341 -0.905076 0.858651 O 1.433283 -2.303875 -0.543808 C -5.542903 -0.135943 0.165878 C -3.463817 -1.002479 -0.496638 C -2.790578 0.228840 -0.136294 C -3.591159 1.229299 0.381136 H -3.165066 2.180598 0.677456 N -4.911678 1.084412 0.533714 N -4.786485 -1.137251 -0.330752 O -6.775923 -0.223067 0.321831 N -2.820948 -2.067018 -0.995965 H -3.361770 -2.890630 -1.224080 H -1.826970 -2.061183 -1.171923 C -5.749553 2.167709 1.069306 H -6.494827 2.452376 0.324996 H -6.255581 1.825790 1.973440 H -5.112337 3.020064 1.300822 C -1.364580 0.555422 -0.242124 O -0.819180 1.548367 0.203767 O -0.679730 -0.418731 -0.946787 O 0.725434 -0.122704 -1.042676 H 0.575431 -2.716907 -0.353302 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_157.log 38 Optimized geometry from 1m5fC_1m5pcaC_157.log C -5.614320 0.046014 0.014525 C -3.772449 -1.345811 0.394008 C -2.847642 -0.307262 0.023621 C -3.396634 0.891426 -0.333685 H -2.795382 1.739189 -0.635349 N -4.739148 1.088928 -0.337153 N -5.095292 -1.151905 0.377134 O -6.847150 0.264754 -0.018253 N -3.333151 -2.573972 0.740089 H -4.011964 -3.242894 1.079201 H -2.364956 -2.715253 0.993759 C -5.314288 2.381025 -0.733714 H -5.904609 2.791878 0.087468 H -4.502675 3.064644 -0.980068 H -5.958803 2.247125 -1.604584 C -1.366021 -0.579987 -0.016443 H -1.116479 -1.348520 -0.757591 O -0.918928 -0.975116 1.258829 C 5.523612 -0.514417 -0.259342 C 3.241622 -0.951423 -0.589636 C 2.877149 0.342547 -0.051292 C 3.916594 1.129676 0.402053 H 3.723935 2.102647 0.839276 N 5.195074 0.743360 0.317860 N 4.525579 -1.321600 -0.678673 O 6.728850 -0.816556 -0.347711 N 2.333583 -1.850035 -0.995185 H 2.658870 -2.745725 -1.333941 H 1.343080 -1.656272 -0.974360 C 6.291647 1.597334 0.797220 H 5.867159 2.511028 1.211196 H 6.855679 1.069978 1.568051 H 6.956502 1.840863 -0.033067 C 1.531931 0.901568 0.120859 O 1.219291 1.809942 0.867740 O 0.634717 0.283281 -0.730066 O -0.730355 0.646188 -0.430143 H -0.075477 -1.446220 1.159310 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_169.log 38 Optimized geometry from 1m5fC_1m5pcaC_169.log C -3.223307 -1.870286 0.568188 C -1.889626 -0.139762 1.410781 C -2.304854 0.755677 0.366001 C -3.130921 0.223223 -0.586854 H -3.455470 0.795984 -1.449348 N -3.588329 -1.046763 -0.516902 N -2.368569 -1.386403 1.498931 O -3.701314 -3.025396 0.621313 N -1.013639 0.235209 2.368344 H -0.673865 -0.482527 2.995282 H -0.436808 1.056869 2.264067 C -4.485193 -1.596242 -1.542012 H -4.642734 -0.841260 -2.311554 H -4.037258 -2.486287 -1.987414 H -5.441442 -1.866347 -1.089758 C -1.827944 2.177711 0.245081 H -1.207670 2.485218 1.085438 O -2.814144 3.158678 0.117897 C 4.023421 -1.464047 -0.184165 C 1.791092 -0.879794 -0.615955 C 2.058640 0.513426 -0.321987 C 3.353290 0.821182 0.046087 H 3.634532 1.839573 0.287698 N 4.318373 -0.104215 0.109783 N 2.762616 -1.798441 -0.531506 O 4.952284 -2.291058 -0.104185 N 0.579282 -1.329660 -0.969815 H -0.226971 -0.722614 -1.001052 H 0.452342 -2.326132 -1.087411 C 5.702578 0.247855 0.458494 H 6.364043 -0.013586 -0.369164 H 5.753292 1.319314 0.647212 H 6.008421 -0.299849 1.351191 C 1.117949 1.639737 -0.333125 O 1.296198 2.728896 0.182836 O -0.028027 1.322624 -1.033563 O -1.021601 2.368716 -0.983648 H -3.496474 2.881803 -0.515435 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_71.log 38 Optimized geometry from 1m5fC_1m5pcaC_71.log C 5.341949 0.583982 0.414168 C 3.846456 -1.208134 0.615710 C 2.788105 -0.461804 -0.017706 C 3.089340 0.825442 -0.368515 H 2.355848 1.486676 -0.811119 N 4.322462 1.354866 -0.171397 N 5.063301 -0.683024 0.800071 O 6.473272 1.101665 0.559237 N 3.642604 -2.453912 1.087941 H 4.436790 -2.959334 1.457621 H 2.825590 -2.973071 0.796011 C 4.628338 2.738643 -0.557152 H 4.978634 3.293539 0.315046 H 5.406588 2.746782 -1.323040 H 3.723463 3.203420 -0.946628 C 1.388201 -1.011265 -0.167203 H 0.821754 -0.953479 0.768972 O 1.429843 -2.338525 -0.631710 C -5.476503 -0.192318 0.330015 C -3.381035 -1.080110 -0.244939 C -2.766952 0.230700 -0.186696 C -3.601951 1.281424 0.139879 H -3.220433 2.293855 0.203659 N -4.905709 1.109151 0.385839 N -4.685779 -1.239238 0.013103 O -6.692336 -0.304559 0.578288 N -2.693189 -2.194310 -0.530088 H -3.184748 -3.078245 -0.527530 H -1.709091 -2.174443 -0.754022 C -5.786774 2.239822 0.711657 H -6.592073 2.296756 -0.022405 H -6.214007 2.095136 1.705400 H -5.200042 3.157197 0.691784 C -1.357382 0.581778 -0.391667 O -0.824007 1.629349 -0.075127 O -0.680143 -0.438171 -1.033876 O 0.732637 -0.161658 -1.132789 H 0.581009 -2.763277 -0.429531 charge=0 mult=1 mol=1m5fC_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_1m5pcaC_86.log 38 Optimized geometry from 1m5fC_1m5pcaC_86.log C -3.230163 -1.862633 0.582533 C -1.905332 -0.123503 1.420411 C -2.307788 0.759529 0.360460 C -3.116085 0.213981 -0.600469 H -3.424576 0.775302 -1.476506 N -3.574422 -1.055062 -0.520884 N -2.389590 -1.367140 1.520083 O -3.709661 -3.016707 0.643256 N -1.035624 0.260656 2.380157 H -0.702592 -0.450828 3.017762 H -0.453033 1.077204 2.267847 C -4.415240 -1.636891 -1.575216 H -3.917992 -2.512360 -1.997446 H -5.377566 -1.938734 -1.158046 H -4.569476 -0.890782 -2.353976 C -1.833653 2.181429 0.230896 H -1.219027 2.498240 1.071965 O -2.823682 3.156715 0.089541 C 4.022558 -1.463328 -0.180037 C 1.788860 -0.881715 -0.607781 C 2.055621 0.512175 -0.316060 C 3.350631 0.821605 0.049066 H 3.631656 1.840587 0.288460 N 4.316706 -0.102964 0.111977 N 2.761329 -1.799400 -0.524197 O 4.952494 -2.289301 -0.101560 N 0.576478 -1.333080 -0.957523 H -0.229348 -0.725689 -0.991344 H 0.449922 -2.329615 -1.074902 C 5.701451 0.250576 0.457041 H 6.361139 -0.011261 -0.371934 H 5.751840 1.322257 0.644527 H 6.009706 -0.296077 1.349541 C 1.113771 1.637741 -0.329378 O 1.288367 2.726407 0.188757 O -0.027643 1.319986 -1.036649 O -1.021916 2.365736 -0.995283 H -3.506257 2.864197 -0.536531 charge=0 mult=1 mol=1m5fC_HOOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_HOOH_45.log 22 Optimized geometry from 1m5fC_HOOH_45.log C 2.333542 0.556877 -0.052160 C 0.117666 1.264876 0.186069 C -0.364956 -0.089250 0.204812 C 0.574054 -1.069461 0.055658 H 0.310698 -2.119237 0.054709 N 1.891406 -0.779483 -0.079664 N 1.419824 1.549420 0.074233 O 3.561953 0.778564 -0.154323 N -0.733807 2.303300 0.311846 H -1.728667 2.172108 0.194856 H -0.366440 3.241027 0.218215 C 2.891352 -1.843710 -0.242532 H 2.382215 -2.806409 -0.218336 H 3.407541 -1.725347 -1.197295 H 3.622882 -1.794670 0.566101 C -1.818184 -0.407861 0.420603 H -2.235401 0.135574 1.276503 O -2.013874 -1.789767 0.574430 O -3.911812 0.128938 -0.493074 O -2.481287 0.081573 -0.763279 H -2.868785 -1.928137 1.009099 H -4.206689 -0.750863 -0.793491 charge=0 mult=1 mol=1m5fC_HOOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_HOOH_17.log 22 Optimized geometry from 1m5fC_HOOH_17.log C 2.320588 0.587755 -0.044797 C 0.088802 1.247372 0.186077 C -0.364419 -0.116860 0.196841 C 0.596145 -1.076120 0.047788 H 0.355262 -2.131199 0.041306 N 1.907332 -0.757553 -0.080424 N 1.384921 1.560020 0.081147 O 3.544431 0.835904 -0.139687 N -0.784833 2.267902 0.312273 H -0.434513 3.212488 0.221143 H -1.775581 2.119101 0.181415 C 2.930863 -1.799740 -0.238004 H 2.441757 -2.773053 -0.226172 H 3.456019 -1.664245 -1.185522 H 3.651410 -1.740828 0.579887 C -1.811194 -0.467056 0.404354 H -2.239196 0.057705 1.267414 O -1.974037 -1.854478 0.541081 O -3.916507 0.023738 -0.506890 O -2.483203 0.026317 -0.773049 H -2.873731 -2.020327 0.861425 H -4.063557 0.943816 -0.217067 charge=0 mult=1 mol=1m5fC_HOOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_HOOH_15.log 22 Optimized geometry from 1m5fC_HOOH_15.log C -2.331186 0.520685 -0.149800 C -0.091927 1.189660 -0.004540 C 0.344042 -0.163199 0.230419 C -0.631548 -1.119946 0.246858 H -0.400177 -2.166974 0.408425 N -1.938287 -0.815475 0.064509 N -1.385105 1.489882 -0.179243 O -3.550244 0.760816 -0.304444 N 0.789229 2.204048 -0.069794 H 0.440125 3.147949 -0.167781 H 1.758173 2.061191 0.178837 C -2.973495 -1.856517 0.079833 H -2.492179 -2.824737 0.213062 H -3.670112 -1.677028 0.901214 H -3.522019 -1.845830 -0.863676 C 1.777314 -0.570698 0.403149 H 1.865531 -1.618022 0.709326 O 2.423161 0.273668 1.329999 O 3.722100 -0.963584 -0.840856 O 2.363833 -0.441045 -0.908317 H 3.286692 -0.110217 1.548738 H 4.243124 -0.154259 -0.683031 charge=0 mult=1 mol=1m5fC_HOOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_HOOH_48.log 22 Optimized geometry from 1m5fC_HOOH_48.log C -2.327590 0.580567 0.068208 C -0.099491 1.253570 -0.165267 C 0.364611 -0.109431 -0.180384 C -0.595918 -1.072698 -0.065372 H -0.360761 -2.129184 -0.094379 N -1.909460 -0.762905 0.067089 N -1.396678 1.558500 -0.047369 O -3.551657 0.821844 0.178024 N 0.764654 2.278933 -0.304712 H 1.758723 2.134959 -0.196818 H 0.409252 3.222639 -0.226864 C -2.931036 -1.814112 0.166249 H -2.436948 -2.784345 0.130973 H -3.477880 -1.715516 1.105841 H -3.633063 -1.728439 -0.665391 C 1.816335 -0.457044 -0.415553 H 2.195205 0.001611 -1.334553 O 2.090145 -1.829749 -0.529617 O 3.933567 0.164846 0.386163 O 2.514229 0.117440 0.701056 H 1.854118 -2.275037 0.301874 H 4.230016 -0.728543 0.641963 charge=0 mult=1 mol=1m5fC_HOOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_HOOH_47.log 22 Optimized geometry from 1m5fC_HOOH_47.log C -2.203160 0.563552 0.073303 C 0.004057 1.259435 -0.271318 C 0.475722 -0.096933 -0.350785 C -0.466634 -1.070080 -0.185675 H -0.215530 -2.121532 -0.228129 N -1.773592 -0.774122 0.032564 N -1.287388 1.550652 -0.076340 O -3.422588 0.793467 0.251447 N 0.852797 2.298094 -0.420491 H 1.850333 2.150567 -0.349166 H 0.495385 3.232390 -0.270828 C -2.772825 -1.834878 0.216205 H -2.273997 -2.801210 0.150568 H -3.246832 -1.732978 1.194459 H -3.538107 -1.765488 -0.559378 C 1.911336 -0.429324 -0.664786 H 2.211112 -0.026616 -1.642676 O 2.106711 -1.816259 -0.597879 O 2.537839 0.008736 1.581109 O 2.844152 0.270202 0.184145 H 2.946182 -2.026633 -1.035253 H 3.008860 -0.830664 1.738037 charge=0 mult=1 mol=1m5fC_HOOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_HOOH_49.log 22 Optimized geometry from 1m5fC_HOOH_49.log C -2.190677 0.561842 0.056879 C 0.014811 1.259301 -0.292556 C 0.488181 -0.096405 -0.364785 C -0.450740 -1.070746 -0.185745 H -0.196362 -2.121901 -0.215514 N -1.757647 -0.775885 0.029784 N -1.277114 1.549911 -0.101532 O -3.410290 0.790086 0.233028 N 0.863262 2.298562 -0.444883 H 1.861629 2.157425 -0.374512 H 0.504592 3.233101 -0.299382 C -2.752294 -1.837038 0.234814 H -2.251496 -2.802729 0.175356 H -3.217134 -1.724897 1.216398 H -3.524791 -1.778325 -0.534328 C 1.929260 -0.421800 -0.655339 H 2.260001 0.033147 -1.600023 O 2.115119 -1.810863 -0.664544 O 2.523810 -0.146789 1.626382 O 2.839043 0.230056 0.256538 H 2.982197 -1.997562 -1.056239 H 2.009151 0.622788 1.933834 charge=0 mult=1 mol=1m5fC_HOOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_HOOH_25.log 22 Optimized geometry from 1m5fC_HOOH_25.log C -2.331998 0.506940 -0.160211 C -0.099831 1.198457 -0.010149 C 0.347855 -0.148571 0.237397 C -0.619445 -1.113569 0.262834 H -0.379111 -2.156741 0.435952 N -1.928484 -0.822798 0.075519 N -1.394813 1.484304 -0.195564 O -3.552013 0.734002 -0.326195 N 0.771867 2.220526 -0.075750 H 1.740384 2.087054 0.180036 H 0.415178 3.160453 -0.183717 C -2.954200 -1.873216 0.102110 H -2.463735 -2.835460 0.244959 H -3.651925 -1.691961 0.922180 H -3.503641 -1.877556 -0.840872 C 1.784425 -0.541343 0.411043 H 1.881695 -1.588849 0.717246 O 2.422866 0.308657 1.336931 O 3.761540 -0.840640 -0.806265 O 2.372721 -0.407222 -0.900211 H 3.322161 -0.026497 1.480948 H 3.697255 -1.775228 -1.078388 charge=0 mult=1 mol=1m5fC_HOOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_HOOH_31.log 22 Optimized geometry from 1m5fC_HOOH_31.log C -2.331024 0.566667 -0.066454 C -0.066134 1.150384 0.012373 C 0.338478 -0.230472 0.063289 C -0.667613 -1.154778 0.019992 H -0.464499 -2.219410 0.052746 N -1.971217 -0.794164 -0.051913 N -1.353345 1.506137 -0.040175 O -3.546932 0.858532 -0.112782 N 0.845075 2.146878 0.046766 H 0.515096 3.096209 -0.070728 H 1.818316 1.959166 -0.155007 C -3.040399 -1.800146 -0.085012 H -3.702376 -1.662556 0.771965 H -3.619818 -1.697138 -1.004386 H -2.588895 -2.790648 -0.044497 C 1.757159 -0.704245 0.241998 H 1.820338 -1.790863 0.147891 O 2.335321 -0.398885 1.493572 O 3.851050 -0.643762 -0.814962 O 2.504284 -0.101224 -0.828476 H 2.210625 0.540574 1.705400 H 4.275029 -0.129052 -0.102065 charge=0 mult=1 mol=1m5fC_HOOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_HOOH_53.log 22 Optimized geometry from 1m5fC_HOOH_53.log C -2.311117 0.615692 0.059145 C -0.066085 1.232159 -0.163978 C 0.364359 -0.141659 -0.168265 C -0.619957 -1.080606 -0.052965 H -0.409694 -2.142414 -0.075958 N -1.925879 -0.737466 0.072023 N -1.355842 1.569936 -0.057270 O -3.529793 0.887237 0.157394 N 0.824488 2.235035 -0.304666 H 1.813227 2.068664 -0.180815 H 0.491221 3.187445 -0.234078 C -2.974537 -1.761796 0.166324 H -2.503812 -2.744265 0.166720 H -3.543726 -1.628234 1.087955 H -3.651767 -1.678407 -0.686070 C 1.808948 -0.522960 -0.397886 H 2.197227 -0.073536 -1.317699 O 2.049020 -1.901507 -0.510652 O 3.935493 0.075159 0.406847 O 2.512530 0.043272 0.719209 H 1.814676 -2.337212 0.326145 H 4.045608 0.997140 0.106562 charge=0 mult=1 mol=1m5fC_HOOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_HOOH_44.log 22 Optimized geometry from 1m5fC_HOOH_44.log C -2.188937 0.579809 0.081124 C 0.023473 1.248410 -0.283343 C 0.482917 -0.114720 -0.349323 C -0.474648 -1.074589 -0.193044 H -0.244576 -2.130980 -0.247504 N -1.777558 -0.763253 0.026104 N -1.262480 1.555442 -0.078701 O -3.402354 0.824241 0.276476 N 0.879765 2.276409 -0.459091 H 1.877450 2.122989 -0.405589 H 0.532041 3.217174 -0.328615 C -2.792073 -1.811797 0.196184 H -2.308013 -2.784542 0.115197 H -3.262955 -1.717414 1.176656 H -3.557000 -1.719359 -0.577309 C 1.920264 -0.465978 -0.666371 H 2.206730 -0.089686 -1.655571 O 2.186972 -1.843164 -0.668904 O 2.609118 -0.101834 1.561452 O 2.852560 0.245863 0.169328 H 1.990934 -2.208627 0.209592 H 2.090976 0.662599 1.876779 charge=0 mult=1 mol=1m5fC_HOOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_HOOH_12.log 22 Optimized geometry from 1m5fC_HOOH_12.log C -2.197898 0.587054 0.095857 C 0.019518 1.243411 -0.267642 C 0.470865 -0.122735 -0.338702 C -0.495295 -1.075838 -0.193573 H -0.273197 -2.133307 -0.257980 N -1.796620 -0.757598 0.027778 N -1.264668 1.556592 -0.057921 O -3.409526 0.839030 0.295528 N 0.878876 2.267984 -0.441771 H 1.875552 2.104996 -0.395886 H 0.535579 3.209685 -0.307113 C -2.819197 -1.800663 0.181109 H -2.341819 -2.775937 0.090839 H -3.294200 -1.714764 1.160340 H -3.579766 -1.693552 -0.594909 C 1.900917 -0.496194 -0.670580 H 2.160169 -0.193287 -1.691836 O 2.165337 -1.871721 -0.582122 O 2.602772 0.079443 1.504587 O 2.856452 0.267770 0.084338 H 1.952464 -2.183378 0.313291 H 3.248348 -0.615690 1.729193 charge=0 mult=1 mol=1m5fC_HOOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_HOOH_20.log 22 Optimized geometry from 1m5fC_HOOH_20.log C 2.170178 0.643488 0.117223 C -0.109090 1.124372 -0.157139 C -0.431543 -0.268484 -0.338001 C 0.623057 -1.136396 -0.288523 H 0.482401 -2.203579 -0.422145 N 1.895223 -0.724261 -0.068069 N 1.150948 1.530296 0.058371 O 3.357473 0.987918 0.324184 N -1.051754 2.080446 -0.203612 H -0.776834 3.047890 -0.106316 H -2.011115 1.845635 -0.415485 C 3.011409 -1.677903 -0.025594 H 2.617069 -2.685140 -0.157143 H 3.721165 -1.455158 -0.824929 H 3.522740 -1.607518 0.936008 C -1.808129 -0.851264 -0.526815 H -1.744195 -1.832809 -1.012679 O -2.620172 0.033238 -1.261996 O -2.507443 -0.082530 1.603129 O -2.448804 -1.226487 0.707344 H -3.462227 -0.410151 -1.451693 H -3.293646 0.395472 1.279353 charge=0 mult=1 mol=1m5fC_HOOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_HOOH_66.log 22 Optimized geometry from 1m5fC_HOOH_66.log C 2.170437 0.571955 0.188738 C -0.073677 1.229170 0.083445 C -0.485029 -0.077727 -0.361922 C 0.504641 -1.010094 -0.490428 H 0.292897 -2.025430 -0.806684 N 1.803584 -0.720250 -0.231341 N 1.209231 1.515333 0.337712 O 3.381726 0.801423 0.410242 N -0.973669 2.210656 0.273059 H -1.934845 2.093635 -0.015021 H -0.648386 3.131628 0.534742 C 2.858827 -1.729066 -0.394310 H 2.399631 -2.664735 -0.711529 H 3.577647 -1.397792 -1.146308 H 3.378292 -1.878792 0.554003 C -1.910577 -0.480171 -0.590597 H -1.971225 -1.490355 -1.008026 O -2.574049 0.465573 -1.385582 O -2.236075 -1.620388 1.442686 O -2.674895 -0.482536 0.659748 H -3.442743 0.110031 -1.633978 H -1.486690 -1.255347 1.950480 charge=0 mult=1 mol=1m5fC_HOOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_HOOH_28.log 22 Optimized geometry from 1m5fC_HOOH_28.log C 2.159095 0.587801 0.179426 C -0.093049 1.212684 0.057764 C -0.486079 -0.108544 -0.361356 C 0.516182 -1.029294 -0.472443 H 0.317639 -2.053832 -0.767105 N 1.810927 -0.715748 -0.221690 N 1.185272 1.520859 0.310287 O 3.366517 0.835674 0.401978 N -1.006088 2.185881 0.222987 H -1.969296 2.046615 -0.046777 H -0.696947 3.113737 0.479740 C 2.880817 -1.710962 -0.371046 H 2.436961 -2.653300 -0.690071 H 3.601585 -1.372202 -1.117720 H 3.394330 -1.851392 0.582004 C -1.906201 -0.531909 -0.583167 H -1.956540 -1.565073 -0.941836 O -2.565138 0.362151 -1.439649 O -2.191763 -1.493979 1.545305 O -2.684763 -0.461409 0.655677 H -3.425026 -0.016091 -1.684751 H -1.456891 -1.043564 2.003864 charge=0 mult=1 mol=1m5fC_HOOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_HOOH_61.log 22 Optimized geometry from 1m5fC_HOOH_61.log C 2.159009 0.637862 0.111199 C -0.117904 1.133659 -0.156127 C -0.447611 -0.255544 -0.354149 C 0.602468 -1.130146 -0.310556 H 0.455434 -2.195283 -0.453555 N 1.876150 -0.727389 -0.085768 N 1.144599 1.530598 0.062561 O 3.348393 0.973035 0.319719 N -1.056322 2.093668 -0.188617 H -2.018804 1.863539 -0.391472 H -0.779246 3.058036 -0.069101 C 2.986747 -1.687681 -0.048640 H 3.697352 -1.465292 -0.847306 H 3.498902 -1.624265 0.912989 H 2.586400 -2.691958 -0.184447 C -1.828643 -0.829797 -0.542582 H -1.770046 -1.807180 -1.037954 O -2.638871 0.063501 -1.266898 O -2.544364 -0.077090 1.589094 O -2.456444 -1.220887 0.694214 H -3.490096 -0.368340 -1.441166 H -1.725002 -0.165985 2.110867 charge=0 mult=1 mol=1m5fC_HOOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_HOOH_19.log 22 Optimized geometry from 1m5fC_HOOH_19.log C 2.388575 0.279535 -0.032116 C 0.329797 1.384775 -0.138979 C -0.398588 0.144871 -0.075907 C 0.354159 -0.991271 0.015077 H -0.090734 -1.976736 0.057628 N 1.711037 -0.949774 0.049967 N 1.666411 1.422743 -0.123491 O 3.641059 0.272740 -0.011674 N -0.320484 2.562297 -0.249616 H 0.223201 3.413727 -0.197211 H -1.307761 2.616742 -0.037585 C 2.506552 -2.180477 0.157344 H 3.169002 -2.272094 -0.705381 H 3.107359 -2.155689 1.068623 H 1.830791 -3.034579 0.190925 C -1.908935 0.131926 -0.161135 H -2.261339 0.531534 -1.117077 O -2.527049 0.933667 0.826468 O -3.710750 -1.304559 -0.465969 O -2.324161 -1.226828 -0.053832 H -2.147459 0.713514 1.693888 H -4.183958 -1.099592 0.362533 charge=0 mult=1 mol=1m5fC_HOOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_HOOH_70.log 22 Optimized geometry from 1m5fC_HOOH_70.log C -2.183295 0.563066 -0.191947 C 0.060093 1.221671 -0.079037 C 0.473553 -0.091173 0.344586 C -0.514421 -1.025227 0.463995 H -0.301147 -2.044392 0.766591 N -1.814678 -0.733439 0.211061 N -1.223635 1.509913 -0.328111 O -3.395248 0.793829 -0.410768 N 0.957381 2.208413 -0.252683 H 1.924076 2.086191 0.012395 H 0.632118 3.130460 -0.510291 C -2.868267 -1.745597 0.363341 H -2.408277 -2.682062 0.677090 H -3.590677 -1.420344 1.114516 H -3.384130 -1.891430 -0.587590 C 1.897499 -0.488359 0.586424 H 1.959343 -1.517655 0.956724 O 2.525712 0.423000 1.448878 O 2.214259 -1.430798 -1.547235 O 2.701623 -0.414870 -0.634204 H 3.386213 0.059820 1.713536 H 2.787262 -2.190370 -1.332379 charge=0 mult=1 mol=1m5fC_HOOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_HOOH_62.log 22 Optimized geometry from 1m5fC_HOOH_62.log C 2.392560 0.280856 -0.046008 C 0.333933 1.386693 -0.138951 C -0.393251 0.148423 -0.062572 C 0.357813 -0.986742 0.043963 H -0.088324 -1.970511 0.111479 N 1.715028 -0.946349 0.062844 N 1.670607 1.424173 -0.139371 O 3.645206 0.272393 -0.046643 N -0.317055 2.564301 -0.245616 H -1.301643 2.626698 -0.026344 H 0.227666 3.415731 -0.205442 C 2.510601 -2.175659 0.185072 H 3.165396 -2.283226 -0.681568 H 3.119611 -2.135078 1.090325 H 1.834508 -3.028333 0.240521 C -1.899440 0.137246 -0.124357 H -2.267772 0.627337 -1.033718 O -2.410269 0.799620 1.016564 O -3.727783 -1.234109 -0.505902 O -2.319689 -1.225903 -0.163487 H -3.330095 1.053034 0.840194 H -4.152424 -1.241431 0.372429 charge=0 mult=1 mol=1m5fC_HOOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_HOOH_18.log 22 Optimized geometry from 1m5fC_HOOH_18.log C 2.389138 0.281454 -0.053407 C 0.329184 1.385918 -0.138351 C -0.397218 0.147844 -0.045289 C 0.355591 -0.986661 0.055653 H -0.089118 -1.970662 0.127537 N 1.713108 -0.945578 0.062790 N 1.665848 1.423766 -0.148486 O 3.641853 0.273995 -0.060499 N -0.323625 2.561600 -0.254990 H 0.220923 3.413579 -0.224577 H -1.305055 2.620927 -0.019900 C 2.510282 -2.174118 0.182103 H 3.164268 -2.279124 -0.685413 H 3.120200 -2.134664 1.086849 H 1.835494 -3.027888 0.236410 C -1.904383 0.131720 -0.108189 H -2.269782 0.554770 -1.052445 O -2.416825 0.875747 0.979502 O -3.738438 -1.264795 -0.361683 O -2.322518 -1.231535 -0.047733 H -3.347581 1.080994 0.797832 H -3.724793 -1.480684 -1.313304 charge=0 mult=1 mol=1m5fC_HOOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_HOOH_36.log 22 Optimized geometry from 1m5fC_HOOH_36.log C 2.263964 0.362499 0.093484 C 0.195075 1.443251 -0.060838 C -0.505382 0.196694 -0.223719 C 0.269118 -0.927653 -0.231193 H -0.152099 -1.913514 -0.376782 N 1.615719 -0.873995 -0.066661 N 1.524243 1.497087 0.087800 O 3.509175 0.368035 0.238325 N -0.465936 2.619158 -0.090201 H -1.472501 2.637494 0.003374 H 0.052672 3.464513 0.106935 C 2.432787 -2.094220 -0.054967 H 3.177492 -2.050254 -0.851946 H 2.944261 -2.187842 0.905196 H 1.782803 -2.955149 -0.207514 C -1.995967 0.151370 -0.492164 H -2.227122 0.559946 -1.483165 O -2.747625 0.910094 0.428586 O -2.386802 -1.855780 0.671455 O -2.506636 -1.177144 -0.611954 H -2.461347 0.687203 1.330056 H -3.264805 -1.691433 1.062373 charge=0 mult=1 mol=1m5fC_HOOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_HOOH_26.log 22 Optimized geometry from 1m5fC_HOOH_26.log C 2.383693 0.274524 -0.052083 C 0.327663 1.385624 -0.146622 C -0.404152 0.149456 -0.056290 C 0.345631 -0.988016 0.041140 H -0.102064 -1.971048 0.105422 N 1.703209 -0.950941 0.056373 N 1.664456 1.418908 -0.150858 O 3.636316 0.263569 -0.048875 N -0.320142 2.563480 -0.265042 H 0.226775 3.413992 -0.237718 H -1.304698 2.625392 -0.043267 C 2.496063 -2.182255 0.176755 H 3.153747 -2.287569 -0.687938 H 3.101935 -2.146493 1.084374 H 1.818284 -3.033969 0.226263 C -1.916309 0.144805 -0.116436 H -2.280053 0.553027 -1.064847 O -2.507703 0.947282 0.885416 O -3.738479 -1.280308 -0.368791 O -2.333267 -1.214534 -0.014850 H -2.104596 0.728030 1.742168 H -3.692459 -1.534392 -1.309747 charge=0 mult=1 mol=1m5fC_HOOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_HOOH_41.log 22 Optimized geometry from 1m5fC_HOOH_41.log C 2.173127 0.642347 0.048133 C -0.111406 1.118714 -0.146582 C -0.450475 -0.280785 -0.172172 C 0.593348 -1.154332 -0.061052 H 0.436691 -2.227506 -0.061356 N 1.877820 -0.734052 0.046232 N 1.156400 1.533568 -0.044001 O 3.371709 0.993065 0.141291 N -1.063676 2.068375 -0.244116 H -2.038652 1.822071 -0.133481 H -0.791638 3.036826 -0.140862 C 2.990430 -1.689046 0.133991 H 3.672364 -1.536411 -0.704828 H 3.536180 -1.544224 1.068241 H 2.587924 -2.700909 0.097631 C -1.835817 -0.832633 -0.379857 H -1.872616 -1.888243 -0.097812 O -2.320243 -0.747092 -1.697150 O -2.502349 -0.244745 1.801820 O -2.842947 -0.120123 0.397205 H -2.115447 0.122084 -2.078111 H -3.013213 -1.033357 2.063676 charge=0 mult=1 mol=1m5fC_HOOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_HOOH_77.log 22 Optimized geometry from 1m5fC_HOOH_77.log C 2.156814 0.648864 0.107921 C -0.126660 1.115730 -0.150465 C -0.442945 -0.280072 -0.319974 C 0.616738 -1.142785 -0.274350 H 0.480499 -2.211251 -0.403969 N 1.887766 -0.722621 -0.066022 N 1.132817 1.530519 0.051296 O 3.343598 1.000043 0.303872 N -1.076102 2.063880 -0.202529 H -2.043742 1.813414 -0.348975 H -0.815088 3.032021 -0.077794 C 3.009551 -1.669997 -0.023011 H 3.716384 -1.445446 -0.824307 H 3.522348 -1.594305 0.937442 H 2.620329 -2.679684 -0.151049 C -1.823596 -0.865737 -0.513480 H -1.741555 -1.856880 -0.978760 O -2.708298 -0.037172 -1.249816 O -2.597347 -0.016184 1.544558 O -2.481595 -1.199626 0.703881 H -2.329050 0.126232 -2.128574 H -1.811750 -0.099062 2.116945 charge=0 mult=1 mol=1m5fC_HOOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_HOOH_27.log 22 Optimized geometry from 1m5fC_HOOH_27.log C 2.169211 0.655134 0.114676 C -0.116769 1.105811 -0.151251 C -0.425996 -0.294271 -0.295809 C 0.639091 -1.149446 -0.244629 H 0.509788 -2.220147 -0.361946 N 1.908727 -0.718946 -0.045851 N 1.140066 1.530127 0.046214 O 3.353581 1.016226 0.308478 N -1.069481 2.049740 -0.225498 H -2.036508 1.795121 -0.367257 H -0.812096 3.020920 -0.118292 C 3.036741 -1.658870 -0.000273 H 2.654288 -2.671320 -0.127046 H 3.742150 -1.431075 -0.801904 H 3.549057 -1.578729 0.960090 C -1.800822 -0.891367 -0.489595 H -1.709348 -1.893724 -0.928188 O -2.681187 -0.085550 -1.256772 O -2.578606 -0.002986 1.552142 O -2.479141 -1.196110 0.723867 H -2.279114 0.088870 -2.123086 H -3.399311 0.409049 1.223143 charge=0 mult=1 mol=1m5fC_HOOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_HOOH_30.log 22 Optimized geometry from 1m5fC_HOOH_30.log C 2.259321 0.389702 0.123332 C 0.167488 1.428789 -0.038081 C -0.506274 0.168623 -0.226319 C 0.299330 -0.933380 -0.267202 H -0.092643 -1.924049 -0.461263 N 1.642536 -0.855403 -0.086544 N 1.493429 1.505845 0.137017 O 3.502007 0.418396 0.287208 N -0.510451 2.593027 -0.067171 H -0.009170 3.449602 0.124522 H -1.521115 2.594697 -0.039199 C 2.489908 -2.053519 -0.137591 H 1.858861 -2.924021 -0.313067 H 3.217553 -1.959562 -0.946251 H 3.022406 -2.172972 0.807837 C -1.989139 0.078077 -0.545026 H -2.177858 0.361788 -1.586978 O -2.786633 0.932559 0.242318 O -2.533869 -1.704446 0.870137 O -2.492141 -1.259284 -0.519671 H -2.594614 0.763973 1.179809 H -1.920726 -2.461285 0.856849 charge=0 mult=1 mol=1m5fC_HOOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_HOOH_35.log 22 Optimized geometry from 1m5fC_HOOH_35.log C -2.165347 0.641751 -0.060244 C 0.119319 1.119873 0.097999 C 0.455308 -0.275459 0.197758 C -0.588475 -1.153246 0.122761 H -0.433501 -2.225403 0.174280 N -1.870965 -0.734431 -0.008466 N -1.145610 1.534974 -0.016728 O -3.363593 0.990202 -0.155101 N 1.080944 2.067451 0.147031 H 2.048485 1.811766 -0.004840 H 0.811756 3.027613 -0.023640 C -2.984550 -1.690741 -0.068849 H -2.581759 -2.701684 -0.015105 H -3.661894 -1.521089 0.770425 H -3.534816 -1.564077 -1.002958 C 1.843139 -0.799190 0.444036 H 1.878213 -1.880831 0.294526 O 2.349657 -0.541772 1.729891 O 2.529075 -0.587926 -1.799560 O 2.832692 -0.188430 -0.438837 H 2.149279 0.371345 1.994146 H 2.014640 0.171880 -2.131612 charge=0 mult=1 mol=1m5fC_HOOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_HOOH_78.log 22 Optimized geometry from 1m5fC_HOOH_78.log C 2.250369 0.335099 -0.086098 C 0.192485 1.436361 -0.214376 C -0.531496 0.221349 0.038981 C 0.220998 -0.899079 0.242406 H -0.230272 -1.863205 0.439571 N 1.577114 -0.866730 0.196506 N 1.528475 1.466776 -0.273177 O 3.501197 0.314916 -0.154312 N -0.460576 2.597076 -0.427381 H -1.447329 2.690493 -0.233868 H 0.079952 3.443610 -0.545557 C 2.375334 -2.084846 0.387952 H 2.932512 -2.311512 -0.523617 H 3.078750 -1.940840 1.209938 H 1.704032 -2.910708 0.621692 C -2.039325 0.191809 0.076015 H -2.478847 0.671834 -0.804493 O -2.577702 0.836193 1.203775 O -2.336257 -1.782807 -1.153259 O -2.552544 -1.159429 0.141118 H -2.041835 0.610785 1.982579 H -3.199789 -1.645466 -1.585730 charge=0 mult=1 mol=1m5fC_HOOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_HOOH_33.log 22 Optimized geometry from 1m5fC_HOOH_33.log C -2.196502 0.525875 0.016937 C -0.008215 1.277946 -0.348040 C 0.509633 -0.061088 -0.323503 C -0.399067 -1.052361 -0.069399 H -0.101101 -2.091822 -0.004075 N -1.716051 -0.795212 0.106015 N -1.315371 1.529935 -0.200321 O -3.426113 0.721083 0.153561 N 0.789997 2.348038 -0.554236 H 0.377451 3.266847 -0.460769 H 1.792129 2.279439 -0.454226 C -2.674539 -1.869663 0.395445 H -2.138517 -2.817547 0.430159 H -3.155013 -1.683980 1.358207 H -3.437647 -1.905298 -0.384222 C 1.961182 -0.412104 -0.513935 H 2.528467 0.387899 -0.997628 O 2.073931 -1.617989 -1.218563 O 2.700550 0.556582 1.496540 O 2.624624 -0.692090 0.762168 H 3.002716 -1.743463 -1.470993 H 1.882610 0.536283 2.028667 charge=0 mult=1 mol=1m5fC_HOOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_HOOH_24.log 22 Optimized geometry from 1m5fC_HOOH_24.log C -2.197247 0.577534 0.011469 C 0.020285 1.234907 -0.355054 C 0.486383 -0.121788 -0.294216 C -0.460723 -1.070999 -0.023916 H -0.206133 -2.120137 0.061196 N -1.768047 -0.757833 0.136470 N -1.275911 1.542157 -0.221983 O -3.419398 0.823333 0.132841 N 0.868487 2.262337 -0.588126 H 0.493659 3.199413 -0.517396 H 1.858119 2.151193 -0.415157 C -2.769058 -1.792296 0.428033 H -2.266919 -2.756746 0.496110 H -3.264407 -1.568657 1.374899 H -3.515678 -1.820902 -0.367840 C 1.923016 -0.521263 -0.501791 H 2.465967 0.198736 -1.121884 O 1.987456 -1.814330 -1.035642 O 2.854016 0.714386 1.268184 O 2.656115 -0.631149 0.762083 H 2.902656 -1.992424 -1.304947 H 2.119590 0.808405 1.903605 charge=0 mult=1 mol=1m5fC_HOOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_HOOH_37.log 22 Optimized geometry from 1m5fC_HOOH_37.log C -2.204794 0.574551 0.015996 C 0.010663 1.243263 -0.342768 C 0.482942 -0.110923 -0.285193 C -0.460335 -1.065296 -0.020504 H -0.201469 -2.113698 0.061486 N -1.769523 -0.758551 0.139659 N -1.287347 1.543954 -0.212681 O -3.428587 0.814504 0.134268 N 0.853115 2.277156 -0.570386 H 1.841232 2.174602 -0.385858 H 0.470758 3.210675 -0.492493 C -2.766328 -1.797695 0.428475 H -2.260103 -2.759988 0.496908 H -3.264587 -1.576895 1.374483 H -3.511292 -1.829050 -0.368897 C 1.918670 -0.506666 -0.502345 H 2.463677 0.231025 -1.100493 O 1.982130 -1.781574 -1.079572 O 2.736443 0.649757 1.373686 O 2.649668 -0.661432 0.757398 H 2.893560 -1.946215 -1.369225 H 3.592375 0.978196 1.039734 charge=0 mult=1 mol=1m5fC_HOOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_HOOH_72.log 22 Optimized geometry from 1m5fC_HOOH_72.log C -2.188644 0.565378 0.003928 C 0.025169 1.236407 -0.356714 C 0.505285 -0.118254 -0.293777 C -0.440316 -1.070961 -0.031853 H -0.196556 -2.123923 0.051263 N -1.750410 -0.766731 0.126806 N -1.272903 1.535191 -0.228160 O -3.412061 0.803117 0.125053 N 0.863880 2.271491 -0.590682 H 1.851435 2.176683 -0.399192 H 0.476059 3.203669 -0.523755 C -2.746089 -1.807562 0.414454 H -2.240140 -2.770397 0.476735 H -3.240717 -1.590850 1.363314 H -3.493759 -1.834779 -0.380395 C 1.954660 -0.491422 -0.521496 H 2.456485 0.246484 -1.151361 O 2.166112 -1.732491 -1.136469 O 2.685149 0.699747 1.372581 O 2.700806 -0.600079 0.729622 H 1.785651 -2.446903 -0.599816 H 1.937137 0.616495 1.993910 charge=0 mult=1 mol=1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmCh.log 20 Optimized geometry from 1m5hmCh.log C -1.634724 0.707150 0.065746 C 0.677799 0.991077 -0.119247 C 0.901619 -0.424430 -0.238260 C -0.212551 -1.209202 -0.167310 H -0.151660 -2.289976 -0.233681 N -1.459023 -0.683423 -0.019246 N -0.545640 1.514174 0.021651 O -2.800488 1.155087 0.187603 C 2.267034 -1.018775 -0.437264 H 2.177097 -2.099258 -0.596697 H 2.756248 -0.587902 -1.316473 N 1.719866 1.847398 -0.171641 H 1.549843 2.828677 0.004159 H 2.664636 1.504526 -0.067296 C -2.645872 -1.545578 0.052919 H -3.174866 -1.375552 0.992673 H -3.318427 -1.325029 -0.778648 H -2.327599 -2.586201 -0.002721 O 3.165798 -0.743206 0.659521 H 2.775993 -1.112819 1.466836 charge=0 mult=1 mol=1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmCa.log 20 Optimized geometry from 1m5hmCa.log C 1.641386 0.705241 0.062400 C -0.672008 0.985935 -0.114280 C -0.895488 -0.430792 -0.215380 C 0.219273 -1.214381 -0.145007 H 0.158962 -2.295623 -0.201417 N 1.466146 -0.686164 -0.011586 N 0.551580 1.511103 0.017095 O 2.807453 1.154649 0.174803 C -2.256782 -1.021414 -0.419618 H -2.728189 -0.595643 -1.315339 H -2.171202 -2.104474 -0.562607 N -1.714922 1.840868 -0.177385 H -1.544993 2.824042 -0.012319 H -2.657788 1.496826 -0.057870 C 2.654580 -1.546495 0.056139 H 3.321918 -1.326855 -0.779861 H 3.188904 -1.373335 0.992287 H 2.337670 -2.587725 0.004611 O -3.079601 -0.729628 0.734436 H -3.993501 -0.966595 0.516214 charge=0 mult=1 mol=1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmCg.log 20 Optimized geometry from 1m5hmCg.log C -1.648866 0.669801 0.098269 C 0.648000 1.060915 -0.123250 C 0.933025 -0.340947 -0.274679 C -0.150643 -1.171238 -0.221797 H -0.044373 -2.245496 -0.326911 N -1.416247 -0.708528 -0.043011 N -0.596983 1.522159 0.052371 O -2.828706 1.063242 0.261818 C 2.315864 -0.905043 -0.456342 H 2.244878 -1.903684 -0.892184 H 2.908399 -0.286245 -1.140871 N 1.632816 1.981432 -0.176172 H 1.404665 2.951272 -0.005872 H 2.607844 1.721468 -0.211422 C -2.563964 -1.624349 0.003158 H -3.084909 -1.521966 0.956924 H -3.257199 -1.394299 -0.808477 H -2.201374 -2.646167 -0.106294 O 3.035635 -1.083385 0.786095 H 3.229035 -0.214017 1.167336 charge=0 mult=1 mol=1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmCj.log 20 Optimized geometry from 1m5hmCj.log C -1.713483 0.525424 0.007595 C 0.496449 1.285633 -0.000800 C 1.022636 -0.051606 -0.011513 C 0.096077 -1.049764 -0.020779 H 0.379873 -2.094521 -0.034414 N -1.244479 -0.792958 -0.016202 N -0.817232 1.541983 0.008869 O -2.954722 0.723509 0.026725 C 2.513052 -0.315971 -0.014152 H 2.969368 0.129896 -0.905200 H 2.978127 0.158005 0.861886 N 1.329654 2.346531 -0.002786 H 0.943394 3.280646 0.006191 H 2.333429 2.244187 -0.005639 C -2.222403 -1.887185 -0.016508 H -2.818417 -1.856743 0.898462 H -2.886728 -1.792280 -0.877652 H -1.686558 -2.834344 -0.071964 O 2.846195 -1.703369 -0.059119 H 2.626144 -2.104040 0.795258 charge=0 mult=1 mol=1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmCn.log 20 Optimized geometry from 1m5hmCn.log C -1.717153 0.520263 0.004337 C 0.491529 1.284566 -0.003506 C 1.019226 -0.051747 -0.005004 C 0.094990 -1.052750 -0.009775 H 0.379567 -2.096417 -0.012947 N -1.245863 -0.797154 -0.011286 N -0.822562 1.538123 0.001760 O -2.958756 0.716631 0.019839 C 2.503203 -0.307495 -0.002762 H 2.960803 0.142025 -0.896296 H 2.961442 0.168815 0.876386 N 1.322270 2.347289 -0.006359 H 0.933630 3.280426 -0.003995 H 2.326307 2.247454 -0.011012 C -2.221970 -1.893046 -0.008174 H -2.815629 -1.863385 0.908392 H -2.888622 -1.799360 -0.867592 H -1.684729 -2.839315 -0.064769 O 2.749167 -1.717393 0.018881 H 3.708087 -1.850698 0.022575 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_24.log 23 Optimized geometry from 1m5hpdhmC_24.log C 2.513274 0.540850 -0.106888 C 0.298718 1.281435 0.073691 C -0.194066 -0.071197 0.151373 C 0.744191 -1.062595 0.096528 H 0.475200 -2.109692 0.154450 N 2.064111 -0.793089 -0.027024 N 1.606034 1.543439 -0.051800 O 3.742225 0.746048 -0.224406 C -1.663096 -0.408379 0.271738 N -0.534037 2.335362 0.112942 H -1.515113 2.214046 0.319082 H -0.143071 3.267668 0.114426 C 3.059447 -1.872036 -0.081206 H 2.540913 -2.827421 -0.010714 H 3.609039 -1.820912 -1.023042 H 3.761303 -1.771484 0.748708 O -1.944098 -1.767937 0.467727 H -1.803154 -2.249865 -0.364592 O -2.219013 0.294001 1.337898 H -3.181039 0.145049 1.322082 O -2.213173 0.022876 -0.994604 O -3.665885 -0.037780 -0.926690 H -3.848080 -0.953507 -1.210048 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_17.log 23 Optimized geometry from 1m5hpdhmC_17.log C 2.515930 0.524833 -0.103662 C 0.311212 1.294241 0.079687 C -0.197669 -0.051911 0.157839 C 0.725362 -1.056399 0.080732 H 0.433305 -2.098212 0.114450 N 2.048827 -0.804101 -0.038300 N 1.621906 1.538932 -0.045031 O 3.747853 0.715156 -0.214585 C -1.668510 -0.383043 0.261828 N -0.509243 2.358162 0.111292 H -0.106540 3.285511 0.110231 H -1.488936 2.246885 0.331018 C 3.030104 -1.895568 -0.098821 H 2.498923 -2.844410 -0.034138 H 3.581659 -1.846260 -1.039597 H 3.732267 -1.808671 0.732428 O -1.940269 -1.747416 0.441982 H -1.794528 -1.968941 1.376335 O -2.250454 0.386554 1.275865 H -3.213593 0.250044 1.232979 O -2.192600 -0.043947 -1.029184 O -3.646822 -0.111223 -0.987067 H -3.813223 -1.052793 -1.181129 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_25.log 23 Optimized geometry from 1m5hpdhmC_25.log C -2.386235 0.572513 0.041786 C -0.156420 1.262294 -0.158318 C 0.311811 -0.100075 -0.180510 C -0.646287 -1.068768 -0.085587 H -0.394373 -2.121466 -0.104275 N -1.961836 -0.769923 0.029851 N -1.458586 1.554637 -0.048951 O -3.612263 0.806478 0.140690 C 1.763806 -0.481195 -0.380628 N 0.694077 2.299938 -0.263660 H 0.328239 3.237680 -0.167799 H 1.692056 2.154539 -0.202740 C -2.977743 -1.828062 0.110106 H -2.476221 -2.794435 0.075712 H -3.537328 -1.737915 1.042975 H -3.668726 -1.741421 -0.730604 O 2.023918 -1.839221 -0.179683 H 1.899353 -2.050294 0.761725 O 2.162763 -0.133718 -1.665045 H 3.081607 -0.430313 -1.794497 O 2.648260 0.314493 0.463511 O 2.390697 -0.017532 1.851315 H 1.799210 0.706830 2.131428 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_15.log 23 Optimized geometry from 1m5hpdhmC_15.log C 2.515460 0.524657 -0.108882 C 0.307849 1.287619 0.071217 C -0.197635 -0.059012 0.154023 C 0.729782 -1.061490 0.082537 H 0.445906 -2.104867 0.122161 N 2.052514 -0.805006 -0.035088 N 1.617778 1.535387 -0.055151 O 3.746782 0.718478 -0.221248 C -1.670679 -0.380208 0.264702 N -0.514236 2.351758 0.097617 H -0.108193 3.277710 0.104861 H -1.488454 2.239958 0.341560 C 3.037405 -1.893695 -0.086865 H 3.589713 -1.848841 -1.027389 H 3.738188 -1.798302 0.744629 H 2.509549 -2.843931 -0.015834 O -2.366386 0.442229 1.172946 H -2.076110 0.217506 2.072156 O -1.844838 -1.728697 0.574906 H -2.801543 -1.899164 0.612245 O -2.193434 -0.058810 -1.030526 O -3.620589 -0.348416 -1.064217 H -4.006826 0.479464 -0.721317 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_38.log 23 Optimized geometry from 1m5hpdhmC_38.log C -2.503939 0.559601 -0.092798 C -0.283126 1.277992 0.100927 C 0.196556 -0.080036 0.154366 C -0.747360 -1.062966 0.059860 H -0.478558 -2.111504 0.074306 N -2.065254 -0.779719 -0.053600 N -1.588256 1.553855 -0.016327 O -3.731866 0.777373 -0.197471 C 1.661845 -0.441378 0.248987 N 0.561904 2.322439 0.148766 H 0.180428 3.258496 0.168812 H 1.538752 2.184773 0.366670 C -3.069799 -1.849130 -0.127120 H -3.765026 -1.761632 0.709926 H -3.625995 -1.773058 -1.063266 H -2.558070 -2.809654 -0.081622 O 2.254912 0.294801 1.281508 H 3.203510 0.078012 1.296773 O 1.910167 -1.813325 0.399216 H 1.726393 -2.059188 1.320721 O 2.181845 -0.077867 -1.035503 O 3.636699 -0.166221 -1.007987 H 3.880694 0.775143 -0.927624 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_21.log 23 Optimized geometry from 1m5hpdhmC_21.log C 2.515951 0.534368 -0.102550 C 0.302805 1.280658 0.078276 C -0.192042 -0.070516 0.156699 C 0.742258 -1.066033 0.085276 H 0.466276 -2.111462 0.126713 N 2.062269 -0.799218 -0.036124 N 1.611326 1.538489 -0.044754 O 3.746010 0.736739 -0.212639 C -1.658241 -0.399929 0.269065 N -0.526274 2.338318 0.109020 H -0.128148 3.267584 0.120606 H -1.503092 2.219345 0.337142 C 3.055267 -1.880231 -0.094394 H 2.534046 -2.834719 -0.032955 H 3.609404 -1.823394 -1.033156 H 3.753418 -1.786774 0.739518 O -1.837605 -1.771337 0.473673 H -2.767771 -1.936245 0.699188 O -2.248792 0.360423 1.287389 H -3.214830 0.324898 1.169802 O -2.200564 -0.011900 -1.017791 O -3.653356 -0.095752 -0.954554 H -3.822086 -0.997650 -1.286704 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_19.log 23 Optimized geometry from 1m5hpdhmC_19.log C 2.511421 0.543800 -0.098789 C 0.294612 1.277979 0.085701 C -0.192173 -0.076156 0.163618 C 0.746040 -1.066756 0.082131 H 0.474569 -2.113715 0.115273 N 2.064670 -0.792286 -0.039590 N 1.601448 1.543288 -0.037531 O 3.740448 0.753074 -0.207235 C -1.656621 -0.415257 0.270166 N -0.541578 2.330437 0.113704 H -1.518100 2.205111 0.340696 H -0.149897 3.262464 0.120694 C 3.063244 -1.867831 -0.104625 H 2.546942 -2.825265 -0.048086 H 3.616707 -1.803182 -1.043265 H 3.761400 -1.775338 0.729403 O -1.833389 -1.781471 0.503816 H -2.786105 -1.976500 0.489548 O -2.249495 0.366412 1.272710 H -3.202689 0.177031 1.302468 O -2.185628 -0.058422 -1.028990 O -3.630223 -0.249620 -1.010776 H -3.947439 0.664863 -0.888212 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_78.log 23 Optimized geometry from 1m5hpdhmC_78.log C 2.517975 0.504387 -0.117989 C 0.319814 1.295250 0.058918 C -0.201096 -0.044231 0.157283 C 0.714162 -1.058137 0.094608 H 0.418064 -2.097528 0.147091 N 2.039719 -0.818835 -0.029388 N 1.632412 1.525878 -0.073218 O 3.751270 0.683034 -0.235238 C -1.678257 -0.345452 0.281290 N -0.488609 2.369473 0.077957 H -0.072445 3.290855 0.067356 H -1.467133 2.273917 0.310463 C 3.011371 -1.919574 -0.074019 H 3.560878 -1.889718 -1.016817 H 3.716205 -1.825110 0.754141 H 2.472802 -2.862985 0.007409 O -2.350705 0.476169 1.206796 H -2.018467 0.267878 2.095371 O -1.866923 -1.695312 0.579857 H -2.820119 -1.838717 0.705528 O -2.204016 -0.006572 -1.006417 O -3.641439 -0.249781 -1.021922 H -3.683755 -1.107957 -1.483159 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_40.log 23 Optimized geometry from 1m5hpdhmC_40.log C -2.393945 0.572620 0.050601 C -0.163993 1.263388 -0.150783 C 0.304837 -0.098978 -0.174562 C -0.653753 -1.067356 -0.084186 H -0.403422 -2.120427 -0.107360 N -1.969508 -0.769274 0.034542 N -1.466638 1.554727 -0.041185 O -3.619942 0.806395 0.153618 C 1.755681 -0.481208 -0.382915 N 0.685246 2.301583 -0.256889 H 0.317656 3.238305 -0.157868 H 1.682281 2.154219 -0.183304 C -2.984202 -1.828025 0.121288 H -2.482782 -2.794196 0.079763 H -3.535015 -1.740777 1.059745 H -3.683375 -1.739842 -0.712389 O 2.025225 -1.833892 -0.154482 H 1.841971 -2.052566 0.774981 O 2.137485 -0.167416 -1.682226 H 3.056326 -0.462235 -1.816106 O 2.646396 0.341925 0.424016 O 2.338771 0.130999 1.826084 H 3.051414 -0.478465 2.094521 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_29.log 23 Optimized geometry from 1m5hpdhmC_29.log C -2.387086 0.570549 0.049735 C -0.156194 1.260744 -0.137784 C 0.311317 -0.101520 -0.169073 C -0.646883 -1.071104 -0.080321 H -0.397571 -2.123571 -0.098886 N -1.962903 -0.771312 0.032616 N -1.458999 1.552585 -0.033302 O -3.613690 0.804551 0.146128 C 1.764969 -0.462712 -0.371005 N 0.694736 2.299018 -0.228197 H 0.327020 3.235588 -0.128175 H 1.692324 2.154015 -0.161704 C -2.978381 -1.829657 0.115230 H -3.533506 -1.741251 1.051018 H -3.673603 -1.741920 -0.721805 H -2.476982 -2.795964 0.077166 O 1.941226 -1.824967 -0.139931 H 2.849103 -2.051992 -0.403254 O 2.275552 -0.064848 -1.618233 H 1.627985 -0.299000 -2.302645 O 2.651552 0.307872 0.479145 O 2.299776 0.071150 1.856652 H 2.793614 -0.745804 2.059680 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_52.log 23 Optimized geometry from 1m5hpdhmC_52.log C 2.391632 0.526926 0.090886 C 0.189886 1.314552 -0.050635 C -0.320719 -0.015086 -0.261322 C 0.599496 -1.023552 -0.262959 H 0.311616 -2.057749 -0.396722 N 1.922900 -0.787624 -0.096138 N 1.499627 1.543922 0.111989 O 3.623447 0.705281 0.232384 C -1.792029 -0.306384 -0.408875 N -0.627007 2.381332 0.009373 H -1.604935 2.301679 -0.228963 H -0.218845 3.302010 0.098378 C 2.898247 -1.885448 -0.115507 H 2.362452 -2.825594 -0.241703 H 3.596398 -1.746958 -0.943519 H 3.455333 -1.903233 0.822959 O -2.338527 0.516052 -1.400583 H -3.297622 0.359353 -1.454793 O -1.988168 -1.663658 -0.649735 H -2.944581 -1.834616 -0.688681 O -2.545827 0.098076 0.771191 O -2.059913 -0.625768 1.926193 H -2.555631 -1.464210 1.871363 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_11.log 23 Optimized geometry from 1m5hpdhmC_11.log C 2.431970 0.419444 -0.090817 C 0.312620 1.415672 -0.112989 C -0.336100 0.148066 0.101833 C 0.482927 -0.937417 0.229222 H 0.090320 -1.928982 0.413374 N 1.829706 -0.833678 0.131093 N 1.645366 1.516137 -0.201455 O 3.680147 0.469273 -0.181303 C -1.834983 0.011103 0.266171 N -0.391893 2.557447 -0.213005 H -1.399580 2.538205 -0.282777 H 0.101687 3.414996 -0.419774 C 2.696993 -2.012835 0.254467 H 3.274576 -2.146607 -0.662074 H 3.384366 -1.879823 1.092029 H 2.074960 -2.890138 0.426903 O -2.207785 0.457144 1.529675 H -3.180281 0.493351 1.568208 O -2.572347 0.732950 -0.685297 H -2.265224 0.502841 -1.578160 O -2.251641 -1.374574 0.267322 O -2.053306 -1.934805 -1.057486 H -2.944179 -1.847287 -1.444771 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_57.log 23 Optimized geometry from 1m5hpdhmC_57.log C 2.387223 0.578529 0.025550 C 0.148739 1.246707 -0.140868 C -0.309118 -0.118338 -0.144089 C 0.657755 -1.077495 -0.034756 H 0.417224 -2.132256 -0.028832 N 1.971745 -0.764519 0.067756 N 1.448507 1.551303 -0.063911 O 3.613215 0.825272 0.082437 C -1.753695 -0.511234 -0.368339 N -0.714031 2.279969 -0.246346 H -1.700349 2.135525 -0.072113 H -0.343181 3.216476 -0.151961 C 2.997528 -1.812564 0.160425 H 3.634832 -1.787191 -0.726053 H 3.612006 -1.651258 1.047517 H 2.502058 -2.780286 0.229798 O -2.217275 -0.285264 -1.675009 H -2.003421 0.617296 -1.965214 O -1.929060 -1.850488 -0.069261 H -2.839948 -2.094190 -0.307142 O -2.673200 0.304415 0.415570 O -2.317881 0.224584 1.818353 H -2.799756 -0.573168 2.107266 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_41.log 23 Optimized geometry from 1m5hpdhmC_41.log C 2.508030 0.540611 -0.115122 C 0.292368 1.278967 0.063097 C -0.201689 -0.074478 0.129943 C 0.739228 -1.064071 0.081190 H 0.475096 -2.112083 0.141267 N 2.060088 -0.793082 -0.034222 N 1.599729 1.542249 -0.059579 O 3.736947 0.747158 -0.232465 C -1.678201 -0.405004 0.266346 N -0.539142 2.333321 0.112698 H -0.148261 3.265629 0.114146 H -1.524056 2.213140 0.299176 C 3.056180 -1.871579 -0.081536 H 2.538432 -2.827035 -0.005712 H 3.606407 -1.825759 -1.023306 H 3.757307 -1.765749 0.748332 O -2.293070 0.274784 1.326616 H -1.824478 0.058597 2.149458 O -1.951414 -1.769736 0.432233 H -1.745431 -2.246873 -0.389365 O -2.239882 0.085812 -0.951162 O -3.687119 -0.065091 -0.936732 H -3.798931 -0.947366 -1.337699 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_73.log 23 Optimized geometry from 1m5hpdhmC_73.log C -2.429273 0.426579 0.104077 C -0.302850 1.411901 0.119833 C 0.339277 0.140939 -0.103699 C -0.490809 -0.935514 -0.244845 H -0.105746 -1.926881 -0.451099 N -1.836200 -0.826983 -0.139755 N -1.634888 1.516242 0.221005 O -3.676353 0.482659 0.204528 C 1.833713 -0.020961 -0.309547 N 0.403681 2.551620 0.216522 H 1.412899 2.527546 0.261533 H -0.087404 3.411908 0.417263 C -2.710517 -1.999293 -0.277593 H -3.282375 -2.146508 0.640450 H -3.402522 -1.847945 -1.108196 H -2.094374 -2.876562 -0.470490 O 2.144208 0.236638 -1.639564 H 3.113815 0.235471 -1.735523 O 2.613966 0.817695 0.498246 H 2.460195 0.586501 1.430565 O 2.253138 -1.398339 -0.127097 O 2.241246 -1.710967 1.290670 H 1.410483 -2.213074 1.387473 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_35.log 23 Optimized geometry from 1m5hpdhmC_35.log C -2.560768 0.287115 0.091063 C -0.496900 1.399971 0.025517 C 0.224033 0.153077 -0.035065 C -0.539416 -0.981998 -0.095798 H -0.091840 -1.962624 -0.196048 N -1.890657 -0.946140 -0.034217 N -1.834475 1.427717 0.105772 O -3.809654 0.277451 0.176922 C 1.732950 0.038662 -0.136768 N 0.126286 2.589765 -0.021541 H 1.134977 2.646008 -0.003900 H -0.428448 3.431449 0.052205 C -2.695381 -2.173784 -0.104063 H -2.026310 -3.031708 -0.161962 H -3.320650 -2.257469 0.786285 H -3.334063 -2.147653 -0.989291 O 2.106693 -0.057574 -1.475802 H 3.076297 -0.143170 -1.509996 O 2.449048 1.114241 0.418322 H 2.309843 1.121042 1.380705 O 2.052938 -1.163774 0.597254 O 3.450151 -1.485220 0.376054 H 3.891609 -0.974517 1.080590 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_48.log 23 Optimized geometry from 1m5hpdhmC_48.log C 2.384075 0.589450 0.044992 C 0.145600 1.252476 -0.163619 C -0.310821 -0.115891 -0.150521 C 0.661289 -1.070799 -0.041875 H 0.422283 -2.126771 -0.039592 N 1.973575 -0.756781 0.064494 N 1.445158 1.558576 -0.065180 O 3.607628 0.838640 0.134187 C -1.753136 -0.543466 -0.362111 N -0.712143 2.281388 -0.297970 H -1.708641 2.128083 -0.220980 H -0.350153 3.223589 -0.238291 C 3.000730 -1.802488 0.166262 H 3.678077 -1.740467 -0.687704 H 3.573622 -1.672796 1.086158 H 2.508322 -2.774139 0.175591 O -2.187805 -0.465215 -1.686592 H -1.735107 0.260505 -2.144764 O -2.001812 -1.861846 0.014199 H -1.782721 -1.974876 0.954260 O -2.679157 0.351970 0.318695 O -2.393508 0.326750 1.741846 H -3.080995 -0.283500 2.068459 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_31.log 23 Optimized geometry from 1m5hpdhmC_31.log C -2.390897 0.511848 0.091296 C -0.203372 1.345524 -0.013979 C 0.334992 0.032157 -0.261655 C -0.565909 -0.993782 -0.281469 H -0.255285 -2.020543 -0.426714 N -1.894927 -0.789368 -0.118027 N -1.518583 1.545001 0.142548 O -3.627088 0.663983 0.223814 C 1.816316 -0.246510 -0.392370 N 0.593167 2.424338 0.090759 H 0.166669 3.334508 0.199908 H 1.572243 2.367793 -0.151547 C -2.847326 -1.906669 -0.165728 H -3.415178 -1.950596 0.765342 H -3.538592 -1.769481 -0.999743 H -2.291475 -2.833995 -0.299672 O 2.121165 -1.563094 -0.759833 H 1.763560 -1.738735 -1.646564 O 2.391504 0.684947 -1.259934 H 3.334835 0.466243 -1.360022 O 2.518057 -0.018330 0.849933 O 1.977835 -0.876683 1.883107 H 2.491017 -1.696987 1.758785 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_62.log 23 Optimized geometry from 1m5hpdhmC_62.log C 2.372167 0.540291 0.059976 C 0.167085 1.317799 -0.075020 C -0.341034 -0.016684 -0.269706 C 0.582760 -1.022235 -0.252201 H 0.296791 -2.061342 -0.355691 N 1.906267 -0.779294 -0.098864 N 1.476685 1.554859 0.073885 O 3.604133 0.724859 0.187283 C -1.817691 -0.323974 -0.384820 N -0.656051 2.379591 -0.014954 H -0.254037 3.303626 0.067319 H -1.635253 2.290764 -0.245797 C 2.885401 -1.873840 -0.095999 H 2.353094 -2.818041 -0.205340 H 3.584952 -1.748285 -0.924780 H 3.440192 -1.871300 0.844071 O -2.391917 0.511942 -1.346771 H -3.331426 0.273066 -1.435233 O -2.107507 -1.672487 -0.622846 H -1.773377 -1.916036 -1.502225 O -2.529219 0.028839 0.821402 O -2.010195 -0.738024 1.936431 H -1.383738 -0.107722 2.339831 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_14.log 23 Optimized geometry from 1m5hpdhmC_14.log C -2.385388 0.591628 0.042403 C -0.145667 1.252705 -0.168105 C 0.309108 -0.116955 -0.148581 C -0.663767 -1.070121 -0.028941 H -0.424218 -2.125928 -0.017096 N -1.975520 -0.754799 0.077585 N -1.445834 1.559070 -0.071871 O -3.609353 0.841963 0.123301 C 1.749069 -0.553835 -0.357565 N 0.710821 2.281843 -0.299304 H 1.708347 2.126969 -0.245566 H 0.348569 3.224402 -0.250443 C -3.003699 -1.799153 0.183719 H -2.510894 -2.769472 0.233103 H -3.598408 -1.643912 1.085374 H -3.660230 -1.763197 -0.688076 O 1.999766 -1.858211 0.067481 H 1.790967 -1.933109 1.013653 O 2.174013 -0.520274 -1.687059 H 1.631294 0.100153 -2.198065 O 2.683716 0.362822 0.280502 O 2.427083 0.370944 1.709204 H 3.128559 -0.222268 2.037230 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_76.log 23 Optimized geometry from 1m5hpdhmC_76.log C 2.384181 0.577202 0.003551 C 0.153379 1.264053 -0.253621 C -0.313366 -0.099897 -0.260248 C 0.644371 -1.061993 -0.091262 H 0.389385 -2.113107 -0.049657 N 1.957911 -0.764422 0.034363 N 1.459525 1.551894 -0.139295 O 3.609824 0.813248 0.115194 C -1.757957 -0.546741 -0.328834 N -0.680237 2.311716 -0.358450 H -1.674237 2.168750 -0.465364 H -0.296390 3.246150 -0.338935 C 2.961899 -1.817667 0.236169 H 3.710971 -1.774991 -0.556405 H 3.454646 -1.680116 1.200850 H 2.461626 -2.785123 0.214202 O -2.530594 0.404540 -0.999430 H -3.467523 0.151196 -0.932230 O -1.831031 -1.811571 -0.915895 H -2.757627 -2.107925 -0.916202 O -2.324167 -0.784740 0.991512 O -2.225861 0.425231 1.779878 H -3.001652 0.937444 1.482809 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_49.log 23 Optimized geometry from 1m5hpdhmC_49.log C -2.370368 0.545853 0.066714 C -0.157854 1.300810 -0.072439 C 0.337594 -0.039430 -0.253467 C -0.596606 -1.036313 -0.238942 H -0.321998 -2.077098 -0.347762 N -1.917192 -0.778892 -0.087221 N -1.465236 1.551685 0.074348 O -3.600670 0.742397 0.193250 C 1.810550 -0.343962 -0.388101 N 0.674215 2.356792 -0.027875 H 0.278483 3.284771 0.039592 H 1.651908 2.257956 -0.260728 C -2.907366 -1.863483 -0.083463 H -3.464062 -1.852304 0.855379 H -3.603640 -1.733378 -0.914310 H -2.384111 -2.813171 -0.188653 O 1.983975 -1.700665 -0.640414 H 2.936022 -1.859492 -0.756172 O 2.474982 0.459570 -1.331349 H 1.996407 0.402465 -2.174776 O 2.553289 0.063232 0.791148 O 2.055293 -0.672528 1.927307 H 1.437835 -0.033750 2.331311 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_34.log 23 Optimized geometry from 1m5hpdhmC_34.log C -2.380114 0.580136 0.044299 C -0.145750 1.256745 -0.159205 C 0.317185 -0.109406 -0.164710 C -0.649129 -1.070978 -0.059763 H -0.402414 -2.125067 -0.065458 N -1.962344 -0.764437 0.050336 N -1.446005 1.555479 -0.055907 O -3.604417 0.822142 0.136760 C 1.764806 -0.518418 -0.374370 N 0.706502 2.293916 -0.282784 H 0.337544 3.231821 -0.199467 H 1.703686 2.152073 -0.192252 C -2.984532 -1.816045 0.141418 H -2.487905 -2.785438 0.129313 H -3.551205 -1.705103 1.067617 H -3.667983 -1.740922 -0.706538 O 2.011653 -1.860525 -0.091767 H 1.887106 -2.011849 0.860380 O 2.228576 -0.330017 -1.676999 H 1.686860 0.330323 -2.136445 O 2.673038 0.321925 0.398809 O 2.438316 0.081184 1.811208 H 1.895116 0.849572 2.071221 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_65.log 23 Optimized geometry from 1m5hpdhmC_65.log C -2.503460 0.549735 -0.099489 C -0.285956 1.282481 0.079263 C 0.202973 -0.072481 0.142628 C -0.736843 -1.061401 0.057032 H -0.462054 -2.108151 0.077743 N -2.056469 -0.786907 -0.053885 N -1.593268 1.549472 -0.034496 O -3.733053 0.759629 -0.199462 C 1.674729 -0.422946 0.250911 N 0.552029 2.332909 0.115121 H 0.164983 3.266836 0.126294 H 1.532508 2.202669 0.321581 C -3.054531 -1.862857 -0.120292 H -3.747973 -1.776679 0.718347 H -3.613480 -1.793268 -1.055313 H -2.536575 -2.819955 -0.073037 O 2.355936 0.348706 1.213197 H 1.891650 0.286172 2.063861 O 1.908305 -1.793422 0.439274 H 1.715641 -2.026300 1.362353 O 2.198707 -0.074479 -1.020653 O 3.646086 -0.241325 -1.039774 H 3.949945 0.632306 -0.729989 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_54.log 23 Optimized geometry from 1m5hpdhmC_54.log C 2.558621 0.273624 0.083641 C 0.505439 1.407281 0.024882 C -0.228591 0.167597 -0.024715 C 0.523546 -0.975081 -0.085267 H 0.064523 -1.951215 -0.177262 N 1.875602 -0.953276 -0.034872 N 1.843710 1.421105 0.098981 O 3.807817 0.252326 0.162820 C -1.739831 0.062061 -0.119378 N -0.104663 2.603466 -0.024875 H 0.459981 3.439369 0.038663 H -1.112832 2.670034 -0.010660 C 2.667051 -2.189368 -0.110242 H 3.298830 -2.170154 -1.000622 H 3.298546 -2.279457 0.775051 H 1.988579 -3.040299 -0.162883 O -2.446955 1.162659 0.392540 H -2.334409 1.183170 1.358039 O -2.111563 -0.083866 -1.455182 H -3.083742 -0.076096 -1.505465 O -2.057141 -1.110462 0.661298 O -3.463944 -1.424113 0.487158 H -3.425146 -2.123453 -0.192095 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_45.log 23 Optimized geometry from 1m5hpdhmC_45.log C -2.516100 0.571958 -0.033256 C -0.278238 1.263202 0.019467 C 0.190787 -0.099031 0.025102 C -0.771538 -1.068424 -0.039616 H -0.521888 -2.120961 -0.044158 N -2.090113 -0.768040 -0.089421 N -1.583421 1.553812 0.000535 O -3.745134 0.806482 -0.027815 C 1.645603 -0.491102 0.198019 N 0.574841 2.309404 0.061669 H 1.550814 2.183567 -0.172030 H 0.184642 3.239438 -0.017899 C -3.108233 -1.826211 -0.136939 H -3.708422 -1.804745 0.775118 H -3.759411 -1.671748 -0.998684 H -2.606090 -2.788899 -0.225839 O 2.182283 -0.183234 1.462923 H 2.115091 0.768532 1.643141 O 1.801486 -1.856879 0.016635 H 2.733288 -2.074230 0.188590 O 2.337328 0.252400 -0.830604 O 3.757180 -0.033211 -0.753825 H 4.064003 0.615985 -0.092908 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_6.log 23 Optimized geometry from 1m5hpdhmC_6.log C 2.419141 0.430823 0.111208 C 0.290330 1.410770 0.127882 C -0.350085 0.136485 -0.090112 C 0.483875 -0.937931 -0.232025 H 0.102883 -1.930875 -0.439033 N 1.829092 -0.824737 -0.130680 N 1.621873 1.518552 0.226915 O 3.665937 0.490631 0.209797 C -1.845897 -0.020353 -0.308489 N -0.419074 2.548565 0.220578 H -1.428602 2.523374 0.259521 H 0.069949 3.412211 0.411780 C 2.706988 -1.994429 -0.269102 H 3.395058 -1.842875 -1.102945 H 3.283211 -2.136595 0.646955 H 2.093315 -2.874540 -0.456650 O -2.629318 0.818549 0.487372 H -2.473151 0.593261 1.420054 O -2.238237 0.263140 -1.617096 H -1.524084 0.011778 -2.224342 O -2.266423 -1.398210 -0.131435 O -2.227276 -1.719792 1.284803 H -1.405391 -2.239133 1.363263 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_64.log 23 Optimized geometry from 1m5hpdhmC_64.log C -2.556755 0.297054 0.071962 C -0.480044 1.382443 0.025081 C 0.228372 0.126425 -0.008340 C -0.546154 -1.000278 -0.059812 H -0.114638 -1.989901 -0.133695 N -1.899405 -0.944092 -0.022620 N -1.817166 1.430538 0.080222 O -3.806963 0.303540 0.140280 C 1.746153 0.046466 -0.100995 N 0.166120 2.561246 -0.024155 H -0.374027 3.411629 0.060300 H 1.171706 2.601418 0.068749 C -2.717771 -2.163208 -0.073194 H -3.339467 -2.229357 0.821417 H -3.360640 -2.141072 -0.955391 H -2.058662 -3.029204 -0.123879 O 2.232912 0.274627 -1.392673 H 1.727955 -0.273937 -2.014024 O 2.417682 1.006823 0.664336 H 2.155474 0.902833 1.594162 O 2.065615 -1.275096 0.371531 O 3.487704 -1.507171 0.245990 H 3.827047 -1.141441 1.084311 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_63.log 23 Optimized geometry from 1m5hpdhmC_63.log C -2.511763 0.516612 -0.111986 C -0.309873 1.296582 0.060466 C 0.205992 -0.047023 0.145118 C -0.713614 -1.055789 0.074091 H -0.417149 -2.096084 0.112290 N -2.038501 -0.809962 -0.042455 N -1.621928 1.534784 -0.061874 O -3.744890 0.701185 -0.218903 C 1.683639 -0.367125 0.268329 N 0.505521 2.364611 0.085052 H 0.099525 3.290471 0.075318 H 1.489513 2.259435 0.288449 C -3.014834 -1.906206 -0.095976 H -3.715049 -1.819582 0.736946 H -3.569103 -1.862698 -1.035448 H -2.479076 -2.852379 -0.029490 O 2.336975 0.421988 1.235024 H 1.841528 0.377638 2.069233 O 1.942474 -1.732235 0.465690 H 1.780975 -1.957419 1.396534 O 2.211381 -0.025356 -1.003207 O 3.660728 -0.175142 -1.010388 H 3.762560 -1.111243 -1.264878 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_68.log 23 Optimized geometry from 1m5hpdhmC_68.log C 2.365641 0.567762 -0.004355 C 0.140916 1.274302 -0.256708 C -0.339087 -0.086238 -0.259905 C 0.612245 -1.056688 -0.101163 H 0.345614 -2.105600 -0.065934 N 1.928649 -0.771224 0.018052 N 1.449390 1.551281 -0.143056 O 3.592972 0.792733 0.108343 C -1.790021 -0.531139 -0.312518 N -0.685098 2.326678 -0.367189 H -0.296055 3.259081 -0.350502 H -1.680091 2.189919 -0.473632 C 2.926259 -1.834467 0.199736 H 3.669783 -1.787452 -0.597803 H 3.427375 -1.713046 1.162194 H 2.417881 -2.797436 0.169541 O -2.546342 0.414740 -1.004091 H -3.476104 0.130420 -0.982473 O -1.962539 -1.821404 -0.832766 H -1.696461 -1.807646 -1.766540 O -2.339136 -0.761843 1.009635 O -2.206037 0.449029 1.781246 H -1.369575 0.297381 2.261042 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_59.log 23 Optimized geometry from 1m5hpdhmC_59.log C -2.379177 0.585788 -0.007707 C -0.140267 1.250313 -0.246606 C 0.314827 -0.116884 -0.237019 C -0.652788 -1.069415 -0.068317 H -0.407954 -2.122475 -0.015270 N -1.964682 -0.758830 0.044548 N -1.444443 1.551208 -0.151082 O -3.603587 0.833943 0.088657 C 1.763046 -0.565975 -0.309498 N 0.703512 2.290709 -0.358627 H 0.329798 3.228123 -0.304966 H 1.702687 2.146183 -0.374543 C -2.979148 -1.800297 0.254567 H -2.486730 -2.772008 0.255067 H -3.479721 -1.641111 1.211908 H -3.720534 -1.765391 -0.545593 O 1.825213 -1.839496 -0.874302 H 2.763344 -2.084071 -0.959090 O 2.619336 0.333647 -0.966302 H 2.326155 0.430450 -1.888243 O 2.342712 -0.755407 0.998454 O 2.230948 0.470258 1.761750 H 3.036316 0.953950 1.498272 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_56.log 23 Optimized geometry from 1m5hpdhmC_56.log C 2.372948 0.581157 0.001606 C 0.141461 1.262983 -0.258392 C -0.324858 -0.101760 -0.247995 C 0.635577 -1.061182 -0.083425 H 0.379887 -2.112448 -0.039939 N 1.949587 -0.761254 0.034691 N 1.446933 1.554200 -0.147156 O 3.598029 0.820047 0.113700 C -1.771258 -0.558969 -0.303040 N -0.694298 2.306894 -0.380885 H -1.687608 2.160682 -0.489466 H -0.313470 3.242747 -0.375511 C 2.956772 -1.812453 0.230988 H 3.702659 -1.767081 -0.564483 H 3.453234 -1.675389 1.193831 H 2.458351 -2.780897 0.209716 O -2.529189 0.371255 -1.017795 H -3.454911 0.072475 -1.011468 O -1.932263 -1.858359 -0.801102 H -1.656944 -1.860334 -1.732405 O -2.338758 -0.759801 1.015168 O -2.165393 0.447907 1.781779 H -2.920012 0.994306 1.490730 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_1.log 23 Optimized geometry from 1m5hpdhmC_1.log C -2.502016 0.583796 -0.033873 C -0.262653 1.259357 0.026365 C 0.196985 -0.104899 0.028226 C -0.767887 -1.068843 -0.054085 H -0.520028 -2.122436 -0.072220 N -2.084101 -0.758953 -0.105028 N -1.563083 1.562020 0.007452 O -3.728819 0.825258 -0.024390 C 1.653493 -0.500250 0.203267 N 0.609977 2.292277 0.085592 H 0.231363 3.227201 0.000909 H 1.573446 2.155455 -0.192609 C -3.109815 -1.809383 -0.164835 H -3.709717 -1.794112 0.747547 H -3.760023 -1.640734 -1.024593 H -2.614309 -2.774476 -0.264614 O 2.198023 -0.090124 1.432661 H 1.855645 0.784031 1.681629 O 1.885532 -1.869512 0.088855 H 1.719089 -2.289811 0.948473 O 2.305984 0.139448 -0.900150 O 3.745884 -0.015601 -0.794556 H 3.983516 0.713060 -0.190384 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_7.log 23 Optimized geometry from 1m5hpdhmC_7.log C -2.371882 0.576181 -0.016356 C -0.136964 1.255291 -0.249840 C 0.326439 -0.109663 -0.246816 C -0.635690 -1.068852 -0.080289 H -0.384192 -2.120521 -0.029973 N -1.949115 -0.766666 0.031753 N -1.443012 1.547982 -0.153995 O -3.597744 0.815900 0.079097 C 1.778608 -0.548963 -0.313317 N 0.702147 2.299627 -0.354152 H 0.324560 3.235427 -0.299022 H 1.701854 2.158191 -0.373917 C -2.957919 -1.814909 0.236462 H -2.459776 -2.783680 0.232793 H -3.460119 -1.662961 1.194097 H -3.698819 -1.780461 -0.564113 O 1.850541 -1.821709 -0.879751 H 2.790628 -2.060994 -0.958348 O 2.632023 0.355654 -0.965313 H 2.346649 0.439378 -1.891044 O 2.347203 -0.742246 0.999461 O 2.290917 0.502471 1.740097 H 1.470007 0.393951 2.256486 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_72.log 23 Optimized geometry from 1m5hpdhmC_72.log C -2.380686 0.570210 0.021382 C -0.149585 1.262463 -0.123852 C 0.321288 -0.098530 -0.164520 C -0.633547 -1.067464 -0.046649 H -0.384061 -2.120672 -0.033360 N -1.950754 -0.768696 0.061446 N -1.451567 1.554563 -0.046030 O -3.609558 0.803295 0.065531 C 1.776918 -0.470680 -0.383826 N 0.708949 2.302117 -0.188965 H 1.696066 2.157812 -0.020634 H 0.334865 3.235289 -0.076375 C -2.965432 -1.827898 0.151768 H -2.459683 -2.789908 0.226337 H -3.586114 -1.670806 1.035190 H -3.598218 -1.812386 -0.738236 O 2.047663 -1.823573 -0.175260 H 1.723384 -2.331681 -0.937120 O 2.263868 -0.125384 -1.653184 H 1.819458 0.668876 -1.992365 O 2.653273 0.262301 0.498422 O 2.236004 0.075632 1.874752 H 2.764157 -0.699181 2.143503 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_3.log 23 Optimized geometry from 1m5hpdhmC_3.log C -2.379060 0.529284 0.089309 C -0.178805 1.323211 -0.030858 C 0.338166 -0.003609 -0.255129 C -0.580343 -1.014824 -0.258580 H -0.287837 -2.049352 -0.385317 N -1.905059 -0.784020 -0.098514 N -1.489887 1.548713 0.123247 O -3.612053 0.703422 0.221329 C 1.819440 -0.291502 -0.392696 N 0.636488 2.389594 0.049475 H 1.620712 2.310655 -0.162833 H 0.229194 3.309246 0.152006 C -2.876797 -1.885168 -0.118783 H -3.435484 -1.903524 0.818740 H -3.573942 -1.749621 -0.948070 H -2.337755 -2.823758 -0.242698 O 2.103870 -1.639134 -0.657451 H 1.763384 -1.874734 -1.536385 O 2.467955 0.561661 -1.301433 H 1.906231 0.683988 -2.084319 O 2.542492 0.040322 0.804157 O 2.003849 -0.714511 1.908734 H 2.520193 -1.541354 1.867160 charge=0 mult=1 mol=1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpdhmC_77.log 23 Optimized geometry from 1m5hpdhmC_77.log C -2.362582 0.603477 0.016744 C -0.116442 1.226399 -0.257621 C 0.324041 -0.148766 -0.204353 C -0.665260 -1.081858 -0.059804 H -0.458018 -2.143677 -0.027980 N -1.972998 -0.748312 0.044276 N -1.412929 1.550947 -0.144573 O -3.579967 0.873684 0.136976 C 1.777532 -0.604971 -0.279563 N 0.733847 2.250064 -0.444809 H 0.368316 3.192169 -0.440670 H 1.730665 2.099956 -0.492168 C -3.011793 -1.775289 0.200475 H -2.539441 -2.756726 0.176011 H -3.528557 -1.639852 1.152604 H -3.735925 -1.697186 -0.612538 O 1.939218 -1.931784 -0.702799 H 1.647192 -2.548421 -0.010177 O 2.558523 0.200841 -1.116015 H 2.129972 0.277949 -1.985200 O 2.432201 -0.609316 1.002400 O 2.192031 0.634998 1.699100 H 2.941326 1.185555 1.403296 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC11b_2.log 22 Optimized geometry from 1m5hphmC11b_2.log C -2.333546 0.556861 0.052138 C -0.117679 1.264883 -0.186077 C 0.364956 -0.089236 -0.204846 C -0.574042 -1.069461 -0.055692 H -0.310673 -2.119233 -0.054742 N -1.891397 -0.779498 0.079623 N -1.419839 1.549413 -0.074247 O -3.561958 0.778534 0.154312 C 1.818191 -0.407824 -0.420621 H 2.235429 0.135671 -1.276474 N 0.733787 2.303322 -0.311835 H 0.366404 3.241033 -0.218105 H 1.728636 2.172137 -0.194735 C -2.891320 -1.843724 0.242617 H -3.407417 -1.725328 1.197427 H -3.622929 -1.794717 -0.565946 H -2.382182 -2.806422 0.218404 O 2.013894 -1.789718 -0.574533 H 2.868858 -1.928054 -1.009110 O 2.481265 0.081540 0.763308 O 3.911797 0.128914 0.493143 H 4.206670 -0.750896 0.793539 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC11a_2.log 22 Optimized geometry from 1m5hphmC11a_2.log C 2.332416 0.563192 -0.057306 C 0.113133 1.261482 0.182052 C -0.363994 -0.094849 0.196696 C 0.580323 -1.070643 0.051875 H 0.322196 -2.121622 0.053713 N 1.896665 -0.775125 -0.080903 N 1.413954 1.551580 0.067649 O 3.559842 0.790358 -0.159671 C -1.814981 -0.423266 0.414941 H -2.226324 0.091754 1.291277 N -0.741672 2.296313 0.314657 H -0.377511 3.235565 0.223801 H -1.736066 2.161473 0.197619 C 2.903374 -1.836686 -0.217879 H 3.434961 -1.726334 -1.164988 H 3.621252 -1.776169 0.602266 H 2.397550 -2.801100 -0.192168 O -2.001493 -1.810504 0.526125 H -2.873932 -1.968508 0.917024 O -2.492669 0.100062 -0.745834 O -3.919181 0.136390 -0.454780 H -4.218369 -0.730267 -0.787347 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC12b_2.log 22 Optimized geometry from 1m5hphmC12b_2.log C -2.320589 0.587756 0.044785 C -0.088799 1.247369 -0.186068 C 0.364417 -0.116865 -0.196832 C -0.596150 -1.076122 -0.047783 H -0.355268 -2.131202 -0.041298 N -1.907336 -0.757551 0.080429 N -1.384918 1.560020 -0.081154 O -3.544432 0.835911 0.139654 C 1.811189 -0.467062 -0.404361 H 2.239187 0.057715 -1.267413 N 0.784844 2.267896 -0.312266 H 0.434524 3.212478 -0.221092 H 1.775581 2.119082 -0.181328 C -2.930868 -1.799733 0.238029 H -3.456035 -1.664206 1.185537 H -3.651409 -1.740848 -0.579869 H -2.441759 -2.773046 0.226241 O 1.974034 -1.854477 -0.541097 H 2.873721 -2.020329 -0.861456 O 2.483210 0.026314 0.773050 O 3.916510 0.023743 0.506886 H 4.063556 0.943817 0.217051 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC11c_12.log 22 Optimized geometry from 1m5hphmC11c_12.log C -2.331187 0.520679 -0.149810 C -0.091931 1.189666 -0.004536 C 0.344042 -0.163193 0.230421 C -0.631544 -1.119941 0.246864 H -0.400170 -2.166969 0.408432 N -1.938286 -0.815476 0.064519 N -1.385109 1.489880 -0.179251 O -3.550244 0.760808 -0.304470 C 1.777316 -0.570694 0.403145 H 1.865536 -1.618019 0.709319 N 0.789215 2.204061 -0.069748 H 0.440121 3.147957 -0.167818 H 1.758177 2.061198 0.178804 C -2.973488 -1.856524 0.079851 H -3.670107 -1.677031 0.901229 H -3.522012 -1.845850 -0.863658 H -2.492168 -2.824739 0.213094 O 2.423172 0.273668 1.329992 H 3.286683 -0.110244 1.548766 O 2.363831 -0.441040 -0.908323 O 3.722094 -0.963591 -0.840874 H 4.243125 -0.154276 -0.683017 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC11b_1.log 22 Optimized geometry from 1m5hphmC11b_1.log C 2.327591 0.580569 -0.068212 C 0.099491 1.253567 0.165260 C -0.364608 -0.109433 0.180382 C 0.595920 -1.072700 0.065367 H 0.360763 -2.129186 0.094371 N 1.909461 -0.762907 -0.067105 N 1.396677 1.558500 0.047362 O 3.551657 0.821844 -0.178019 C -1.816335 -0.457043 0.415552 H -2.195203 0.001615 1.334552 N -0.764658 2.278928 0.304730 H -0.409257 3.222633 0.226855 H -1.758724 2.134952 0.196805 C 2.931041 -1.814107 -0.166239 H 3.477919 -1.715500 -1.105810 H 3.633042 -1.728436 0.665425 H 2.436958 -2.784343 -0.130989 O -2.090152 -1.829746 0.529620 H -1.854124 -2.275040 -0.301867 O -2.514228 0.117440 -0.701054 O -3.933565 0.164847 -0.386167 H -4.230019 -0.728542 -0.641963 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC12b_6.log 22 Optimized geometry from 1m5hphmC12b_6.log C -2.203162 0.563548 0.073290 C 0.004055 1.259439 -0.271315 C 0.475722 -0.096929 -0.350787 C -0.466630 -1.070078 -0.185673 H -0.215525 -2.121531 -0.228122 N -1.773591 -0.774122 0.032561 N -1.287393 1.550652 -0.076351 O -3.422592 0.793464 0.251426 C 1.911333 -0.429319 -0.664792 H 2.211109 -0.026596 -1.642677 N 0.852798 2.298096 -0.420460 H 0.495396 3.232396 -0.270800 H 1.850334 2.150563 -0.349148 C -2.772816 -1.834882 0.216230 H -3.246794 -1.732984 1.194499 H -3.538121 -1.765491 -0.559329 H -2.273987 -2.801211 0.150573 O 2.106710 -1.816252 -0.597901 H 2.946179 -2.026617 -1.035284 O 2.844152 0.270200 0.184150 O 2.537834 0.008724 1.581111 H 3.008871 -0.830668 1.738040 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC22a_3.log 22 Optimized geometry from 1m5hphmC22a_3.log C 2.190681 0.561842 0.056874 C -0.014810 1.259301 -0.292542 C -0.488177 -0.096404 -0.364780 C 0.450742 -1.070746 -0.185733 H 0.196362 -2.121900 -0.215502 N 1.757646 -0.775886 0.029808 N 1.277117 1.549912 -0.101527 O 3.410299 0.790085 0.232987 C -1.929255 -0.421796 -0.655347 H -2.259984 0.033155 -1.600034 N -0.863264 2.298561 -0.444869 H -0.504602 3.233096 -0.299316 H -1.861627 2.157415 -0.374439 C 2.752296 -1.837037 0.234830 H 3.524758 -1.778364 -0.534353 H 3.217187 -1.724857 1.216384 H 2.251487 -2.802725 0.175437 O -2.839045 0.230059 0.256522 O -2.115118 -1.810857 -0.664558 H -2.982195 -1.997553 -1.056258 O -2.523832 -0.146800 1.626369 H -2.009169 0.622771 1.933833 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC21b_3.log 22 Optimized geometry from 1m5hphmC21b_3.log C 2.331998 0.506941 -0.160208 C 0.099831 1.198456 -0.010151 C -0.347854 -0.148571 0.237392 C 0.619446 -1.113570 0.262832 H 0.379116 -2.156743 0.435949 N 1.928486 -0.822797 0.075522 N 1.394813 1.484307 -0.195552 O 3.552013 0.733998 -0.326203 C -1.784422 -0.541343 0.411042 H -1.881692 -1.588846 0.717254 N -0.771873 2.220523 -0.075754 H -0.415187 3.160449 -0.183728 H -1.740393 2.087043 0.180021 C 2.954206 -1.873210 0.102110 H 3.503629 -1.877566 -0.840883 H 3.651948 -1.691931 0.922160 H 2.463749 -2.835454 0.244988 O -2.372727 -0.407224 -0.900211 O -2.422862 0.308661 1.336930 H -3.322154 -0.026499 1.480948 O -3.761545 -0.840644 -0.806260 H -3.697256 -1.775235 -1.078373 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC11c_1.log 22 Optimized geometry from 1m5hphmC11c_1.log C -2.331027 0.566663 -0.066451 C -0.066138 1.150390 0.012373 C 0.338480 -0.230466 0.063283 C -0.667609 -1.154775 0.019987 H -0.464493 -2.219406 0.052739 N -1.971215 -0.794167 -0.051915 N -1.353351 1.506137 -0.040171 O -3.546935 0.858527 -0.112775 C 1.757158 -0.704245 0.241990 H 1.820339 -1.790861 0.147865 N 0.845060 2.146888 0.046749 H 0.515079 3.096227 -0.070666 H 1.818320 1.959187 -0.154933 C -3.040391 -1.800155 -0.085016 H -3.702363 -1.662576 0.771966 H -3.619816 -1.697143 -1.004386 H -2.588881 -2.790655 -0.044511 O 2.335321 -0.398904 1.493569 H 2.210614 0.540549 1.705416 O 2.504295 -0.101208 -0.828471 O 3.851054 -0.643756 -0.814958 H 4.275035 -0.129065 -0.102048 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC12a_10.log 22 Optimized geometry from 1m5hphmC12a_10.log C 2.311116 0.615694 -0.059141 C 0.066083 1.232158 0.163976 C -0.364358 -0.141661 0.168262 C 0.619959 -1.080607 0.052959 H 0.409697 -2.142414 0.075947 N 1.925880 -0.737464 -0.072026 N 1.355839 1.569937 0.057271 O 3.529793 0.887240 -0.157382 C -1.808948 -0.522963 0.397885 H -2.197222 -0.073539 1.317701 N -0.824493 2.235033 0.304660 H -0.491229 3.187443 0.234067 H -1.813230 2.068658 0.180805 C 2.974539 -1.761793 -0.166327 H 3.543746 -1.628213 -1.087945 H 3.651753 -1.678422 0.686081 H 2.503813 -2.744261 -0.166755 O -2.049018 -1.901509 0.510654 H -1.814670 -2.337217 -0.326140 O -2.512531 0.043268 -0.719207 O -3.935492 0.075163 -0.406842 H -4.045601 0.997146 -0.106558 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC22a_4.log 22 Optimized geometry from 1m5hphmC22a_4.log C 2.188935 0.579808 0.081125 C -0.023475 1.248408 -0.283339 C -0.482916 -0.114723 -0.349317 C 0.474646 -1.074591 -0.193029 H 0.244581 -2.130983 -0.247488 N 1.777555 -0.763250 0.026134 N 1.262476 1.555443 -0.078692 O 3.402357 0.824245 0.276447 C -1.920264 -0.465983 -0.666371 H -2.206726 -0.089685 -1.655570 N -0.879772 2.276403 -0.459083 H -0.532047 3.217174 -0.328653 H -1.877458 2.122980 -0.405623 C 2.792078 -1.811792 0.196182 H 3.556964 -1.719373 -0.577355 H 3.263011 -1.717385 1.176626 H 2.308012 -2.784539 0.115243 O -2.852557 0.245858 0.169324 O -2.186971 -1.843166 -0.668913 H -1.990914 -2.208645 0.209572 O -2.609114 -0.101825 1.561450 H -2.090982 0.662618 1.876771 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC12b_4.log 22 Optimized geometry from 1m5hphmC12b_4.log C -2.197899 0.587049 0.095864 C 0.019512 1.243416 -0.267632 C 0.470865 -0.122728 -0.338693 C -0.495290 -1.075835 -0.193558 H -0.273190 -2.133303 -0.257963 N -1.796614 -0.757597 0.027813 N -1.264670 1.556593 -0.057905 O -3.409531 0.839023 0.295513 C 1.900910 -0.496191 -0.670586 H 2.160166 -0.193272 -1.691837 N 0.878870 2.267989 -0.441791 H 0.535577 3.209685 -0.307088 H 1.875543 2.104991 -0.395860 C -2.819196 -1.800666 0.181092 H -3.294254 -1.714759 1.160296 H -3.579723 -1.693559 -0.594968 H -2.341809 -2.775938 0.090857 O 2.165331 -1.871715 -0.582141 H 1.952473 -2.183381 0.313273 O 2.856456 0.267773 0.084336 O 2.602783 0.079424 1.504589 H 3.248401 -0.615670 1.729194 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC21b_4.log 22 Optimized geometry from 1m5hphmC21b_4.log C -2.170180 0.643489 0.117221 C 0.109089 1.124370 -0.157137 C 0.431541 -0.268488 -0.337992 C -0.623060 -1.136399 -0.288512 H -0.482405 -2.203583 -0.422128 N -1.895227 -0.724261 -0.068067 N -1.150949 1.530296 0.058364 O -3.357474 0.987919 0.324182 C 1.808127 -0.851267 -0.526812 H 1.744191 -1.832817 -1.012668 N 1.051756 2.080441 -0.203610 H 0.776837 3.047886 -0.106315 H 2.011116 1.845626 -0.415482 C -3.011415 -1.677900 -0.025588 H -3.522751 -1.607506 0.936010 H -3.721166 -1.455161 -0.824931 H -2.617077 -2.685139 -0.157128 O 2.448815 -1.226482 0.707341 O 2.620161 0.033232 -1.262006 H 3.462228 -0.410146 -1.451679 O 2.507461 -0.082519 1.603119 H 3.293666 0.395477 1.279338 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC21b_11.log 22 Optimized geometry from 1m5hphmC21b_11.log C -2.170440 0.571957 0.188737 C 0.073678 1.229162 0.083447 C 0.485027 -0.077740 -0.361910 C -0.504646 -1.010105 -0.490404 H -0.292903 -2.025446 -0.806648 N -1.803588 -0.720257 -0.231314 N -1.209228 1.515330 0.337710 O -3.381730 0.801437 0.410218 C 1.910571 -0.480183 -0.590600 H 1.971219 -1.490377 -1.008006 N 0.973674 2.210646 0.273053 H 0.648392 3.131622 0.534726 H 1.934852 2.093616 -0.015015 C -2.858834 -1.729069 -0.394299 H -3.378339 -1.878759 0.553997 H -3.577619 -1.397813 -1.146338 H -2.399632 -2.664753 -0.711465 O 2.674911 -0.482513 0.659732 O 2.574022 0.465547 -1.385622 H 3.442719 0.110009 -1.634016 O 2.236101 -1.620343 1.442708 H 1.486730 -1.255283 1.950509 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC21b_13.log 22 Optimized geometry from 1m5hphmC21b_13.log C 2.159092 0.587799 -0.179431 C -0.093049 1.212692 -0.057766 C -0.486083 -0.108532 0.361364 C 0.516175 -1.029284 0.472460 H 0.317629 -2.053820 0.767132 N 1.810922 -0.715742 0.221709 N 1.185273 1.520860 -0.310294 O 3.366513 0.835662 -0.402003 C -1.906204 -0.531896 0.583168 H -1.956547 -1.565048 0.941870 N -1.006083 2.185892 -0.222992 H -0.696940 3.113741 -0.479767 H -1.969290 2.046632 0.046779 C 2.880809 -1.710958 0.371071 H 3.394283 -1.851447 -0.581993 H 3.601609 -1.372163 1.117698 H 2.436958 -2.653274 0.690167 O -2.684752 -0.461437 -0.655691 O -2.565161 0.362188 1.439611 H -3.425037 -0.016065 1.684735 O -2.191731 -1.494028 -1.545284 H -1.456851 -1.043623 -2.003840 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC22c_4.log 22 Optimized geometry from 1m5hphmC22c_4.log C -2.159006 0.637863 0.111202 C 0.117906 1.133659 -0.156131 C 0.447612 -0.255544 -0.354154 C -0.602468 -1.130145 -0.310561 H -0.455434 -2.195282 -0.453559 N -1.876150 -0.727388 -0.085772 N -1.144596 1.530599 0.062561 O -3.348390 0.973035 0.319727 C 1.828644 -0.829796 -0.542582 H 1.770051 -1.807180 -1.037953 N 1.056325 2.093668 -0.188628 H 0.779255 3.058033 -0.069085 H 2.018809 1.863536 -0.391470 C -2.986747 -1.687680 -0.048646 H -3.498907 -1.624261 0.912980 H -3.697348 -1.465293 -0.847317 H -2.586399 -2.691957 -0.184449 O 2.456440 -1.220887 0.694219 O 2.638876 0.063502 -1.266893 H 3.490099 -0.368343 -1.441164 O 2.544348 -0.077094 1.589104 H 1.724982 -0.165993 2.110868 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC12c_10.log 22 Optimized geometry from 1m5hphmC12c_10.log C -2.330953 0.492916 -0.175019 C -0.106005 1.207903 -0.028740 C 0.356482 -0.132356 0.224268 C -0.602270 -1.104957 0.267431 H -0.352305 -2.143504 0.455176 N -1.915563 -0.828423 0.082756 N -1.403253 1.479214 -0.218864 O -3.552730 0.706751 -0.347968 C 1.801745 -0.511174 0.413532 H 1.889875 -1.548293 0.757065 N 0.756837 2.238346 -0.096696 H 0.388606 3.175217 -0.192872 H 1.717532 2.116740 0.192829 C -2.931349 -1.887911 0.132722 H -3.625734 -1.700454 0.954306 H -3.487100 -1.913100 -0.806232 H -2.430698 -2.843055 0.287815 O 2.509590 0.358085 1.284282 H 2.286114 0.123084 2.198722 O 2.394901 -0.391091 -0.874847 O 3.749002 -0.930854 -0.815209 H 3.615552 -1.820235 -1.192408 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC11a_4.log 22 Optimized geometry from 1m5hphmC11a_4.log C 2.388575 0.279535 -0.032111 C 0.329797 1.384775 -0.138979 C -0.398589 0.144872 -0.075909 C 0.354158 -0.991271 0.015068 H -0.090734 -1.976737 0.057618 N 1.711036 -0.949775 0.049962 N 1.666411 1.422743 -0.123487 O 3.641058 0.272739 -0.011659 C -1.908938 0.131922 -0.161143 H -2.261338 0.531508 -1.117096 N -0.320482 2.562298 -0.249615 H 0.223200 3.413728 -0.197198 H -1.307763 2.616740 -0.037602 C 2.506551 -2.180477 0.157335 H 3.168987 -2.272104 -0.705400 H 3.107374 -2.155680 1.068603 H 1.830790 -3.034578 0.190939 O -2.527055 0.933687 0.826437 H -2.147482 0.713544 1.693867 O -2.324157 -1.226827 -0.053807 O -3.710741 -1.304578 -0.465953 H -4.183956 -1.099594 0.362541 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC12c_1.log 22 Optimized geometry from 1m5hphmC12c_1.log C -2.331012 0.551177 -0.086757 C -0.073799 1.162450 0.010006 C 0.346014 -0.212582 0.089640 C -0.648985 -1.148734 0.050053 H -0.434771 -2.210348 0.103078 N -1.956018 -0.804541 -0.042940 N -1.364510 1.502155 -0.065204 O -3.549657 0.828140 -0.154347 C 1.769571 -0.669237 0.287374 H 1.840837 -1.756747 0.205261 N 0.824756 2.170343 0.036771 H 0.485241 3.113554 -0.100817 H 1.803574 1.991242 -0.144401 C -3.012672 -1.823524 -0.075176 H -3.689738 -1.679588 0.768865 H -3.578334 -1.743544 -1.005425 H -2.550037 -2.807619 -0.010489 O 2.327817 -0.347836 1.542613 H 2.207014 0.595795 1.736477 O 2.510441 -0.072325 -0.789672 O 3.870299 -0.587285 -0.758834 H 3.820729 -1.301291 -1.421877 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC22c_12.log 22 Optimized geometry from 1m5hphmC22c_12.log C 2.183294 0.563067 -0.191954 C -0.060093 1.221671 -0.079034 C -0.473553 -0.091173 0.344588 C 0.514422 -1.025227 0.463996 H 0.301148 -2.044391 0.766596 N 1.814677 -0.733440 0.211060 N 1.223634 1.509911 -0.328119 O 3.395247 0.793826 -0.410777 C -1.897500 -0.488359 0.586423 H -1.959347 -1.517654 0.956725 N -0.957380 2.208417 -0.252672 H -0.632116 3.130464 -0.510276 H -1.924074 2.086194 0.012410 C 2.868268 -1.745593 0.363355 H 3.384160 -1.891403 -0.587564 H 3.590655 -1.420349 1.114556 H 2.408274 -2.682067 0.677072 O -2.701620 -0.414872 -0.634209 O -2.525717 0.423003 1.448871 H -3.386212 0.059817 1.713541 O -2.214257 -1.430802 -1.547238 H -2.787259 -2.190374 -1.332378 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC12a_6.log 22 Optimized geometry from 1m5hphmC12a_6.log C -2.267199 0.376147 -0.092283 C -0.188476 1.441659 0.042378 C 0.503288 0.190600 0.206310 C -0.279908 -0.927393 0.222336 H 0.134674 -1.915625 0.370665 N -1.627021 -0.864435 0.066145 N -1.518338 1.504658 -0.097527 O -3.513752 0.390744 -0.226179 C 1.985616 0.122309 0.496899 H 2.199756 0.483580 1.512967 N 0.480989 2.613649 0.064870 H -0.033980 3.458280 -0.144957 H 1.484281 2.617337 -0.061868 C -2.453768 -2.078037 0.072156 H -3.181947 -2.027545 0.884036 H -2.985697 -2.168311 -0.877019 H -1.807866 -2.944054 0.212297 O 2.688461 0.881212 -0.460988 H 3.582925 1.051129 -0.123449 O 2.496290 -1.209305 0.580065 O 2.365586 -1.876385 -0.708207 H 3.168441 -1.573728 -1.171382 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC22b_2.log 22 Optimized geometry from 1m5hphmC22b_2.log C -2.392559 0.280853 -0.046010 C -0.333935 1.386695 -0.138949 C 0.393251 0.148426 -0.062573 C -0.357811 -0.986740 0.043969 H 0.088326 -1.970509 0.111489 N -1.715027 -0.946348 0.062864 N -1.670608 1.424173 -0.139368 O -3.645205 0.272386 -0.046669 C 1.899439 0.137251 -0.124353 H 2.267769 0.627368 -1.033701 N 0.317053 2.564303 -0.245613 H -0.227669 3.415732 -0.205430 H 1.301640 2.626702 -0.026340 C -2.510605 -2.175655 0.185080 H -3.119661 -2.135045 1.090300 H -3.165356 -2.283244 -0.681590 H -1.834515 -3.028327 0.240589 O 2.319688 -1.225898 -0.163525 O 2.410270 0.799593 1.016585 H 3.330102 1.052998 0.840226 O 3.727790 -1.234092 -0.505909 H 4.152412 -1.241475 0.372430 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC12a_11.log 22 Optimized geometry from 1m5hphmC12a_11.log C 2.389136 0.281452 -0.053413 C 0.329183 1.385917 -0.138357 C -0.397218 0.147843 -0.045298 C 0.355589 -0.986661 0.055648 H -0.089120 -1.970663 0.127526 N 1.713106 -0.945579 0.062793 N 1.665846 1.423765 -0.148494 O 3.641851 0.273994 -0.060507 C -1.904385 0.131722 -0.108184 H -2.269798 0.554791 -1.052424 N -0.323626 2.561601 -0.254993 H 0.220926 3.413577 -0.224556 H -1.305050 2.620930 -0.019877 C 2.510281 -2.174117 0.182117 H 3.164257 -2.279141 -0.685405 H 3.120210 -2.134645 1.086854 H 1.835494 -3.027887 0.236448 O -2.416806 0.875731 0.979532 H -3.347562 1.080991 0.797881 O -2.322523 -1.231531 -0.047746 O -3.738443 -1.264785 -0.361696 H -3.724798 -1.480670 -1.313318 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC21c_9.log 22 Optimized geometry from 1m5hphmC21c_9.log C -2.263962 0.362498 0.093492 C -0.195075 1.443252 -0.060838 C 0.505382 0.196694 -0.223717 C -0.269118 -0.927652 -0.231195 H 0.152097 -1.913514 -0.376787 N -1.615720 -0.873993 -0.066659 N -1.524240 1.497088 0.087810 O -3.509174 0.368036 0.238335 C 1.995969 0.151368 -0.492161 H 2.227122 0.559944 -1.483163 N 0.465937 2.619159 -0.090217 H -0.052671 3.464517 0.106906 H 1.472502 2.637496 0.003360 C -2.432790 -2.094218 -0.054983 H -2.944257 -2.187861 0.905182 H -3.177500 -2.050234 -0.851955 H -1.782809 -2.955145 -0.207552 O 2.506637 -1.177145 -0.611952 O 2.747626 0.910093 0.428588 H 2.461338 0.687213 1.330058 O 2.386799 -1.855785 0.671458 H 3.264798 -1.691431 1.062382 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC12a_4.log 22 Optimized geometry from 1m5hphmC12a_4.log C 2.383692 0.274523 -0.052078 C 0.327663 1.385623 -0.146629 C -0.404153 0.149456 -0.056294 C 0.345629 -0.988016 0.041131 H -0.102066 -1.971049 0.105408 N 1.703207 -0.950944 0.056365 N 1.664456 1.418907 -0.150862 O 3.636315 0.263568 -0.048851 C -1.916311 0.144806 -0.116430 H -2.280061 0.553030 -1.064839 N -0.320137 2.563481 -0.265046 H 0.226780 3.413994 -0.237763 H -1.304701 2.625397 -0.043309 C 2.496061 -2.182257 0.176744 H 3.153727 -2.287583 -0.687962 H 3.101954 -2.146484 1.084348 H 1.818281 -3.033968 0.226281 O -2.507698 0.947276 0.885429 H -2.104528 0.728082 1.742166 O -2.333269 -1.214535 -0.014851 O -3.738483 -1.280304 -0.368783 H -3.692470 -1.534376 -1.309743 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC11c_5.log 22 Optimized geometry from 1m5hphmC11c_5.log C -2.173127 0.642347 -0.048134 C 0.111405 1.118717 0.146576 C 0.450476 -0.280782 0.172178 C -0.593347 -1.154331 0.061067 H -0.436688 -2.227505 0.061381 N -1.877819 -0.734053 -0.046216 N -1.156402 1.533569 0.043995 O -3.371710 0.993062 -0.141303 C 1.835819 -0.832625 0.379867 H 1.872616 -1.888239 0.097836 N 1.063674 2.068380 0.244102 H 0.791631 3.036829 0.140843 H 2.038650 1.822079 0.133451 C -2.990425 -1.689051 -0.133983 H -3.672380 -1.536401 0.704816 H -3.536150 -1.544251 -1.068251 H -2.587917 -2.700913 -0.097590 O 2.320253 -0.747065 1.697156 H 2.115476 0.122122 2.078102 O 2.842942 -0.120127 -0.397216 O 2.502337 -0.244776 -1.801826 H 3.013203 -1.033389 -2.063672 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC22c_5.log 22 Optimized geometry from 1m5hphmC22c_5.log C -2.156816 0.648863 0.107922 C 0.126657 1.115731 -0.150463 C 0.442945 -0.280070 -0.319964 C -0.616737 -1.142784 -0.274347 H -0.480498 -2.211251 -0.403962 N -1.887768 -0.722620 -0.066037 N -1.132819 1.530519 0.051303 O -3.343599 1.000040 0.303880 C 1.823600 -0.865735 -0.513478 H 1.741548 -1.856875 -0.978764 N 1.076101 2.063880 -0.202527 H 0.815079 3.032029 -0.077860 H 2.043738 1.813413 -0.348991 C -3.009551 -1.669999 -0.023014 H -3.522349 -1.594294 0.937438 H -3.716383 -1.445461 -0.824315 H -2.620326 -2.679686 -0.151039 O 2.481600 -1.199629 0.703878 O 2.708297 -0.037169 -1.249813 H 2.329055 0.126222 -2.128576 O 2.597353 -0.016184 1.544557 H 1.811747 -0.099057 2.116934 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC12c_7.log 22 Optimized geometry from 1m5hphmC12c_7.log C 2.169213 0.655135 0.114676 C -0.116767 1.105807 -0.151251 C -0.425993 -0.294276 -0.295796 C 0.639095 -1.149449 -0.244614 H 0.509794 -2.220151 -0.361924 N 1.908731 -0.718946 -0.045844 N 1.140068 1.530126 0.046212 O 3.353583 1.016228 0.308476 C -1.800816 -0.891374 -0.489587 H -1.709337 -1.893742 -0.928156 N -1.069479 2.049737 -0.225510 H -0.812093 3.020918 -0.118317 H -2.036507 1.795119 -0.367260 C 3.036749 -1.658866 -0.000269 H 3.742156 -1.431063 -0.801897 H 3.549067 -1.578723 0.960093 H 2.654300 -2.671318 -0.127039 O -2.681175 -0.085577 -1.256784 H -2.279084 0.088855 -2.123087 O -2.479147 -1.196101 0.723879 O -2.578645 -0.002954 1.552120 H -3.399360 0.409049 1.223104 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC22b_7.log 22 Optimized geometry from 1m5hphmC22b_7.log C 2.259322 0.389701 -0.123330 C 0.167489 1.428787 0.038078 C -0.506273 0.168622 0.226316 C 0.299331 -0.933383 0.267190 H -0.092640 -1.924052 0.461247 N 1.642537 -0.855405 0.086524 N 1.493429 1.505843 -0.137024 O 3.502012 0.418401 -0.287189 C -1.989137 0.078071 0.545033 H -2.177850 0.361771 1.586988 N -0.510453 2.593025 0.067163 H -0.009176 3.449602 -0.124534 H -1.521118 2.594687 0.039199 C 2.489911 -2.053518 0.137594 H 3.022499 -2.172921 -0.807788 H 3.217482 -1.959594 0.946326 H 1.858855 -2.924033 0.312966 O -2.492145 -1.259288 0.519669 O -2.786634 0.932564 -0.242299 H -2.594624 0.763983 -1.179792 O -2.533874 -1.704437 -0.870141 H -1.920739 -2.461282 -0.856855 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC22b_10.log 22 Optimized geometry from 1m5hphmC22b_10.log C 2.250367 0.335098 0.086094 C 0.192483 1.436362 0.214378 C -0.531496 0.221349 -0.038980 C 0.220996 -0.899079 -0.242401 H -0.230276 -1.863206 -0.439561 N 1.577113 -0.866731 -0.196501 N 1.528475 1.466776 0.273174 O 3.501197 0.314918 0.154294 C -2.039328 0.191806 -0.076012 H -2.478849 0.671830 0.804497 N -0.460571 2.597078 0.427389 H 0.079964 3.443607 0.545566 H -1.447324 2.690501 0.233877 C 2.375328 -2.084854 -0.387937 H 3.078717 -1.940872 -1.209951 H 2.932535 -2.311488 0.523620 H 1.704020 -2.910724 -0.621633 O -2.552541 -1.159426 -0.141125 O -2.577694 0.836206 -1.203769 H -2.041843 0.610771 -1.982578 O -2.336260 -1.782810 1.153245 H -3.199795 -1.645475 1.585713 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC21c_5.log 22 Optimized geometry from 1m5hphmC21c_5.log C -2.250986 0.330633 -0.100613 C -0.191898 1.432009 -0.216719 C 0.531128 0.216977 0.044813 C -0.225022 -0.899800 0.257929 H 0.223296 -1.861635 0.477099 N -1.580464 -0.868713 0.200161 N -1.527139 1.460661 -0.289425 O -3.500752 0.309546 -0.181207 C 2.038166 0.190856 0.122416 H 2.500066 0.737389 -0.704728 N 0.460004 2.594339 -0.419246 H -0.080602 3.439236 -0.547800 H 1.447394 2.689629 -0.231376 C -2.380923 -2.083823 0.401267 H -3.086857 -1.930704 1.219443 H -2.935220 -2.318778 -0.509904 H -1.711760 -2.908370 0.645577 O 2.563232 -1.158442 0.090151 O 2.532798 0.749186 1.314557 H 1.956168 0.483463 2.049811 O 2.572194 -1.602625 -1.291500 H 1.758139 -2.136679 -1.349113 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC11a_6.log 22 Optimized geometry from 1m5hphmC11a_6.log C -2.262887 0.391000 -0.108551 C -0.171605 1.435695 0.024765 C 0.507667 0.177758 0.206114 C -0.293543 -0.927120 0.248988 H 0.100942 -1.917528 0.434953 N -1.638942 -0.852824 0.083377 N -1.500261 1.509260 -0.128618 O -3.508150 0.416962 -0.253290 C 1.986748 0.083051 0.521298 H 2.175075 0.357019 1.569520 N 0.503598 2.602754 0.043883 H -0.003752 3.451746 -0.165678 H 1.511109 2.598052 -0.043124 C -2.480762 -2.055057 0.131244 H -3.198575 -1.973697 0.949973 H -3.025090 -2.164842 -0.808604 H -1.844240 -2.925217 0.287453 O 2.711016 0.921639 -0.349274 H 3.601610 1.045563 0.016312 O 2.502916 -1.246503 0.509314 O 2.474706 -1.758587 -0.861081 H 1.974550 -2.585477 -0.739798 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC22b_13.log 22 Optimized geometry from 1m5hphmC22b_13.log C 2.260763 0.340942 0.083914 C 0.198811 1.434167 0.204536 C -0.519572 0.215886 -0.044985 C 0.236266 -0.901549 -0.245790 H -0.211052 -1.867736 -0.441735 N 1.592782 -0.863409 -0.198019 N 1.534382 1.470944 0.265896 O 3.511710 0.325528 0.155947 C -2.024687 0.178279 -0.059270 H -2.448867 0.611617 0.855322 N -0.462567 2.591679 0.414579 H 0.073948 3.442628 0.519347 H -1.443909 2.679059 0.191460 C 2.396098 -2.078447 -0.387070 H 3.100600 -1.932198 -1.207744 H 2.952407 -2.302668 0.525659 H 1.728618 -2.907072 -0.621955 O -2.538691 -1.169246 -0.175865 O -2.491716 0.844793 -1.205142 H -3.431010 1.058077 -1.080276 O -2.359603 -1.827879 1.106650 H -3.232591 -1.697433 1.521995 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC21b_10.log 22 Optimized geometry from 1m5hphmC21b_10.log C 2.211317 0.678071 -0.039302 C -0.094535 1.064222 0.093973 C -0.386041 -0.345285 0.118775 C 0.698769 -1.175297 0.028058 H 0.591914 -2.254336 0.048170 N 1.965661 -0.706111 -0.077707 N 1.156386 1.526714 0.036611 O 3.395983 1.077744 -0.087033 C -1.735929 -0.983295 0.366615 H -1.595870 -2.055439 0.533525 N -1.087493 1.984855 0.185225 H -0.810798 2.953383 0.080823 H -1.998084 1.732956 -0.187362 C 3.115518 -1.617702 -0.162254 H 3.690686 -1.405754 -1.065183 H 3.757740 -1.482488 0.710291 H 2.749691 -2.643404 -0.193990 O -2.604175 -1.033010 -0.783726 O -2.416701 -0.485293 1.493924 H -2.338980 0.480966 1.545914 O -3.031778 0.307729 -1.151345 H -3.889410 0.374270 -0.690841 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC11c_6.log 22 Optimized geometry from 1m5hphmC11c_6.log C -2.182032 0.667015 -0.044593 C 0.118546 1.068560 0.126224 C 0.418527 -0.338435 0.165275 C -0.660028 -1.176964 0.070262 H -0.545797 -2.254926 0.103391 N -1.927744 -0.716638 -0.053766 N -1.133520 1.522700 0.042271 O -3.367116 1.058632 -0.125848 C 1.773886 -0.959937 0.425032 H 1.648320 -2.023332 0.650274 N 1.101940 2.001169 0.237265 H 0.810985 2.965396 0.129278 H 2.015821 1.772540 -0.140973 C -3.072350 -1.634846 -0.139205 H -3.738263 -1.470785 0.710212 H -3.623269 -1.456054 -1.064305 H -2.703548 -2.659796 -0.124282 O 2.469619 -0.404639 1.517392 H 2.359027 0.558636 1.551793 O 2.618706 -1.059583 -0.735532 O 2.884129 0.264301 -1.278268 H 2.269993 0.295660 -2.035697 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC21a_5.log 22 Optimized geometry from 1m5hphmC21a_5.log C -2.188645 -0.565377 0.003932 C 0.025166 -1.236412 -0.356713 C 0.505287 0.118246 -0.293782 C -0.440312 1.070957 -0.031856 H -0.196547 2.123918 0.051257 N -1.750404 0.766732 0.126813 N -1.272907 -1.535192 -0.228153 O -3.412062 -0.803109 0.125055 C 1.954661 0.491422 -0.521497 H 2.456495 -0.246483 -1.151356 N 0.863869 -2.271503 -0.590679 H 0.476044 -3.203679 -0.523740 H 1.851429 -2.176698 -0.399218 C -2.746082 1.807570 0.414449 H -3.493739 1.834789 -0.380411 H -3.240724 1.590862 1.363302 H -2.240126 2.770401 0.476737 O 2.700800 0.600085 0.729626 O 2.166106 1.732490 -1.136471 H 1.785651 2.446902 -0.599814 O 2.685159 -0.699741 1.372578 H 1.937125 -0.616514 1.993883 charge=0 mult=1 mol=1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hphmC22a_5.log 22 Optimized geometry from 1m5hphmC22a_5.log C -2.193795 -0.560319 0.014192 C 0.015634 -1.246046 -0.351493 C 0.502977 0.105830 -0.296034 C -0.436857 1.065080 -0.039837 H -0.186474 2.116918 0.036464 N -1.748790 0.770005 0.123533 N -1.284067 -1.536181 -0.215356 O -3.418073 -0.791369 0.143184 C 1.952612 0.474519 -0.521822 H 2.463580 -0.282048 -1.122450 N 0.841671 -2.291167 -0.585152 H 0.444718 -3.218935 -0.512407 H 1.835920 -2.210621 -0.427340 C -2.737294 1.818160 0.408529 H -3.494424 1.836773 -0.377505 H -3.221017 1.617137 1.366518 H -2.227261 2.779934 0.450701 O 2.685822 0.631325 0.731861 O 2.169605 1.694449 -1.177002 H 1.786293 2.426146 -0.665793 O 2.558932 -0.598157 1.490133 H 3.347020 -1.097229 1.204021 charge=0 mult=1 mol=1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC3_6.log 21 Optimized geometry from 1m5hpmC3_6.log C -1.961889 0.545796 0.201178 C 0.241995 1.250712 -0.133140 C 0.666403 -0.069657 -0.516096 C -0.297530 -1.037424 -0.482090 H -0.077241 -2.068031 -0.737310 N -1.582797 -0.765040 -0.139215 N -1.025148 1.525182 0.201562 O -3.161028 0.758931 0.498818 C 2.072368 -0.402476 -0.912025 H 2.129839 -1.409398 -1.335939 H 2.478904 0.308929 -1.640787 N 1.117222 2.274252 -0.113037 H 0.804032 3.183434 0.199800 H 2.106950 2.126176 -0.241922 C -2.606333 -1.817125 -0.120253 H -3.014995 -1.921030 0.887065 H -3.414449 -1.562111 -0.808489 H -2.146463 -2.755953 -0.426681 O 3.018287 -0.290069 0.178246 O 2.741876 -1.347461 1.136261 H 2.085325 -0.932943 1.727034 charge=0 mult=1 mol=1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC3_7.log 21 Optimized geometry from 1m5hpmC3_7.log C -1.946950 0.581935 0.192750 C 0.277520 1.205710 -0.163377 C 0.655474 -0.134127 -0.523739 C -0.338985 -1.068700 -0.467675 H -0.153428 -2.111055 -0.701472 N -1.613270 -0.746369 -0.126801 N -0.977690 1.529673 0.169369 O -3.135635 0.839231 0.496700 C 2.049119 -0.516192 -0.918310 H 2.088319 -1.559228 -1.246530 H 2.443494 0.121465 -1.718703 N 1.190543 2.197883 -0.168684 H 2.177127 1.994115 -0.235625 H 0.915868 3.113694 0.161241 C -2.670924 -1.763149 -0.081102 H -3.075107 -1.834742 0.930862 H -3.475337 -1.493559 -0.768080 H -2.246198 -2.722643 -0.374293 O 3.020239 -0.305648 0.133940 O 2.724989 -1.221338 1.223729 H 2.099907 -0.707184 1.769183 charge=0 mult=1 mol=1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC1_10.log 21 Optimized geometry from 1m5hpmC1_10.log C -2.118829 0.539357 -0.123521 C 0.116322 1.171215 0.137063 C 0.537154 -0.191876 0.323773 C -0.444430 -1.138744 0.232799 H -0.228106 -2.195042 0.347512 N -1.740983 -0.810657 0.007936 N -1.164363 1.500205 -0.068750 O -3.332233 0.801010 -0.293246 C 1.951878 -0.575526 0.614814 H 2.403080 0.065185 1.380684 H 2.019345 -1.620615 0.933978 N 1.012402 2.175900 0.189323 H 2.004794 1.989710 0.186379 H 0.704347 3.118096 -0.010989 C -2.788809 -1.837582 -0.052075 H -3.500441 -1.690506 0.763152 H -3.318005 -1.772051 -1.004271 H -2.323476 -2.818301 0.041410 O 2.693519 -0.401620 -0.621530 O 4.105665 -0.575296 -0.317222 H 4.233747 -1.528422 -0.478545 charge=0 mult=1 mol=1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC3_12.log 21 Optimized geometry from 1m5hpmC3_12.log C -1.976935 0.547188 0.201535 C 0.231608 1.233352 -0.137017 C 0.648538 -0.093745 -0.501175 C -0.321005 -1.054351 -0.460741 H -0.107688 -2.089178 -0.704334 N -1.605746 -0.769054 -0.123380 N -1.033758 1.521083 0.191252 O -3.174926 0.771310 0.496863 C 2.048989 -0.431791 -0.909221 H 2.110477 -1.461889 -1.275081 H 2.424251 0.240435 -1.690668 N 1.116496 2.250838 -0.134158 H 2.108564 2.076176 -0.201210 H 0.814272 3.157894 0.195961 C -2.635615 -1.814540 -0.092979 H -3.042061 -1.907873 0.916347 H -3.444286 -1.560102 -0.780750 H -2.182743 -2.758746 -0.393334 O 3.024894 -0.236230 0.140253 O 2.738468 -1.172641 1.215535 H 3.299314 -1.932983 0.973453 charge=0 mult=1 mol=1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC1_4.log 21 Optimized geometry from 1m5hpmC1_4.log C -2.113941 0.548578 -0.124855 C 0.124351 1.167869 0.139799 C 0.536620 -0.197110 0.330016 C -0.450526 -1.138462 0.239404 H -0.240055 -2.195708 0.356367 N -1.744354 -0.803513 0.010299 N -1.154069 1.503976 -0.068537 O -3.325246 0.816779 -0.298613 C 1.949373 -0.591501 0.615684 H 2.417109 0.064046 1.359793 H 2.007629 -1.627670 0.961739 N 1.025881 2.167832 0.191202 H 0.723534 3.111534 -0.010547 H 2.017393 1.977316 0.195526 C -2.797911 -1.824495 -0.051054 H -3.509655 -1.673521 0.763375 H -3.325535 -1.755791 -1.003866 H -2.338322 -2.807909 0.042768 O 2.677315 -0.460944 -0.634054 O 4.077907 -0.743661 -0.359404 H 4.428082 0.142978 -0.153308 charge=0 mult=1 mol=1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC2_6.log 21 Optimized geometry from 1m5hpmC2_6.log C -1.939888 0.669481 0.145344 C 0.324613 1.070388 -0.290028 C 0.600983 -0.332665 -0.451081 C -0.471275 -1.168472 -0.299016 H -0.369713 -2.242325 -0.412802 N -1.714182 -0.711212 -0.007020 N -0.902658 1.526633 -0.007734 O -3.100012 1.055650 0.420333 C 1.951024 -0.902594 -0.778268 H 1.844124 -1.886736 -1.244838 H 2.526814 -0.261827 -1.453269 N 1.295608 1.993295 -0.460043 H 1.076694 2.958463 -0.251925 H 2.267899 1.718981 -0.427964 C -2.852803 -1.628242 0.138210 H -3.266386 -1.550493 1.145607 H -3.628065 -1.374036 -0.586926 H -2.507007 -2.646554 -0.036405 O 2.765226 -1.205749 0.379441 O 3.217833 0.047989 0.965958 H 2.563957 0.193011 1.675278 charge=0 mult=1 mol=1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC2_3.log 21 Optimized geometry from 1m5hpmC2_3.log C -1.954377 0.667370 0.149752 C 0.311174 1.075221 -0.275255 C 0.592734 -0.326531 -0.435401 C -0.478708 -1.164939 -0.293051 H -0.374614 -2.238077 -0.411107 N -1.724414 -0.711910 -0.005287 N -0.918853 1.527368 0.001962 O -3.116647 1.050159 0.421224 C 1.942271 -0.894127 -0.767107 H 1.833910 -1.872885 -1.244777 H 2.519069 -0.246753 -1.435802 N 1.278719 2.002249 -0.442404 H 1.054358 2.965400 -0.230612 H 2.251240 1.732193 -0.396753 C -2.861247 -1.632438 0.131075 H -3.278495 -1.561312 1.137439 H -3.634583 -1.376064 -0.595377 H -2.512528 -2.648978 -0.048096 O 2.755180 -1.211853 0.386838 O 3.155583 0.034493 1.024849 H 4.029483 0.192797 0.621826 charge=0 mult=1 mol=1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC4_5.log 21 Optimized geometry from 1m5hpmC4_5.log C -2.067485 0.197906 -0.117127 C -0.130236 1.501985 -0.007346 C 0.703097 0.352394 0.204662 C 0.058460 -0.846398 0.261017 H 0.590738 -1.774003 0.427421 N -1.292014 -0.947083 0.110213 N -1.456182 1.406196 -0.163943 O -3.307563 0.063581 -0.267875 C 2.197469 0.473777 0.385431 H 2.652307 1.079776 -0.408484 H 2.444015 0.938189 1.349246 N 0.403300 2.740358 -0.045859 H -0.201872 3.532354 -0.215309 H 1.394464 2.905848 0.047252 C -1.968557 -2.247711 0.193748 H -2.720875 -2.223093 0.984651 H -2.457756 -2.479953 -0.754674 H -1.228378 -3.014852 0.418789 O 2.866812 -0.786493 0.457331 O 2.871016 -1.383248 -0.872755 H 3.743025 -1.103006 -1.207677 charge=0 mult=1 mol=1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC5_1.log 21 Optimized geometry from 1m5hpmC5_1.log C -2.054681 0.228725 0.142432 C -0.092113 1.492272 -0.003107 C 0.710608 0.327872 -0.252444 C 0.032849 -0.852003 -0.327801 H 0.539340 -1.786836 -0.535957 N -1.313925 -0.927443 -0.141174 N -1.414688 1.421624 0.191786 O -3.290864 0.118103 0.334427 C 2.205097 0.410538 -0.463648 H 2.445428 0.760206 -1.475876 H 2.674169 1.096341 0.251283 N 0.466851 2.719048 0.042216 H -0.126806 3.523260 0.193670 H 1.443560 2.876503 -0.156653 C -2.021808 -2.211121 -0.229188 H -2.493233 -2.445856 0.727548 H -2.792084 -2.158085 -1.001186 H -1.304611 -2.991252 -0.482508 O 2.867859 -0.854933 -0.396604 O 2.980059 -1.238413 1.005756 H 2.310426 -1.942636 1.083791 charge=0 mult=1 mol=1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC4_8.log 21 Optimized geometry from 1m5hpmC4_8.log C -2.193789 0.200628 -0.006289 C -0.214941 1.447456 0.002246 C 0.601159 0.263707 0.008600 C -0.073158 -0.921919 0.016239 H 0.436914 -1.876102 0.026642 N -1.435318 -0.976614 0.008892 N -1.551589 1.393431 -0.007044 O -3.446225 0.110410 -0.017528 C 2.105836 0.359977 0.018053 H 2.464790 0.954436 -0.832395 H 2.461564 0.825538 0.947344 N 0.344010 2.674344 0.011104 H -0.257323 3.486819 -0.005151 H 1.342916 2.818363 0.005302 C -2.144525 -2.262727 0.015619 H -2.773691 -2.335385 0.905253 H -2.773984 -2.344305 -0.872872 H -1.411688 -3.069024 0.019616 O 2.640234 -0.968185 -0.080075 O 4.084032 -0.848035 -0.085857 H 4.302959 -0.974718 0.856461 charge=0 mult=1 mol=1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC4_11.log 21 Optimized geometry from 1m5hpmC4_11.log C -2.193316 0.202199 -0.021816 C -0.213522 1.447178 0.007129 C 0.601074 0.262715 0.035225 C -0.074544 -0.922152 0.041904 H 0.434166 -1.876808 0.065482 N -1.436550 -0.975605 0.016108 N -1.549910 1.394387 -0.021624 O -3.445492 0.113138 -0.054344 C 2.105799 0.357416 0.052843 H 2.468446 0.933108 -0.810023 H 2.459169 0.842476 0.972122 N 0.346951 2.673408 0.012935 H -0.252667 3.486469 -0.024157 H 1.346148 2.815731 0.016141 C -2.146724 -2.261199 0.015820 H -2.787188 -2.333005 0.897441 H -2.764871 -2.342954 -0.880536 H -1.414536 -3.067972 0.029966 O 2.638150 -0.973251 -0.014149 O 4.081354 -0.859507 0.043146 H 4.323198 -0.862354 -0.902226 charge=0 mult=1 mol=1m5mC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC.log 19 Optimized geometry from 1m5mC.log C 1.191061 -0.822382 0.000185 C -1.142941 -0.727895 -0.000040 C -1.155444 0.710150 -0.000022 C 0.072886 1.300989 0.000024 H 0.189095 2.378971 0.000066 N 1.231177 0.575638 -0.000016 N -0.012491 -1.445608 0.000092 O 2.277365 -1.457273 0.000396 C -2.433918 1.501382 -0.000187 H -3.043899 1.277850 -0.884291 H -3.044240 1.277758 0.883655 H -2.221309 2.573732 -0.000098 N -2.306814 -1.409193 -0.000230 H -2.294220 -2.419669 -0.000177 H -3.197680 -0.935139 -0.000251 C 2.538591 1.242053 -0.000071 H 3.104582 0.957312 0.889627 H 3.105170 0.955764 -0.888879 H 2.379074 2.319949 -0.001073 charge=0 mult=1 mol=1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5pcaC51_1.log 20 Optimized geometry from 1m5pcaC51_1.log C -2.343260 0.324404 -0.031485 C -0.260536 1.393788 -0.001134 C 0.436825 0.124072 0.023228 C -0.351435 -1.010447 0.041481 H 0.079623 -2.003782 0.074181 N -1.687707 -0.939975 0.026034 N -1.596967 1.450126 -0.036831 O -3.587549 0.327964 -0.070845 N 0.403395 2.555389 0.005016 H -0.121012 3.419750 -0.019449 H 1.414237 2.572420 0.035368 C -2.525343 -2.148078 0.062220 H -3.155895 -2.127508 0.952640 H -3.156276 -2.181976 -0.827086 H -1.879157 -3.024511 0.089114 C 1.887768 0.035581 0.024115 O 2.683407 0.969942 0.102422 O 2.349790 -1.253161 -0.091929 O 3.791198 -1.305018 -0.061548 H 4.028559 -0.346898 0.000347 charge=0 mult=1 mol=1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5pcaC2_8.log 20 Optimized geometry from 1m5pcaC2_8.log C -2.342813 0.296170 0.049138 C -0.280912 1.404569 -0.000148 C 0.441699 0.149687 -0.045079 C -0.326827 -0.997715 -0.070659 H 0.120914 -1.982232 -0.124418 N -1.665509 -0.953362 -0.037081 N -1.617723 1.435327 0.056669 O -3.586852 0.277862 0.109211 N 0.359388 2.579409 -0.007569 H -0.181527 3.432970 0.030635 H 1.368970 2.613332 -0.061792 C -2.480237 -2.177214 -0.083248 H -3.105771 -2.233820 0.808673 H -3.116131 -2.159404 -0.969974 H -1.817622 -3.040910 -0.123343 C 1.901133 0.092768 -0.045631 O 2.663438 1.042081 -0.141874 O 2.350091 -1.207763 0.116443 O 3.779755 -1.299452 -0.007079 H 4.074363 -1.170954 0.916238 charge=0 mult=1 mol=1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5pcaC51_5.log 20 Optimized geometry from 1m5pcaC51_5.log C 2.341795 0.300561 -0.055019 C 0.276989 1.402963 -0.004041 C -0.441054 0.145658 0.045642 C 0.330409 -0.999479 0.076978 H -0.115227 -1.984592 0.139052 N 1.668857 -0.950746 0.041860 N 1.613295 1.437773 -0.066336 O 3.585576 0.285623 -0.119239 N -0.367996 2.575302 0.002012 H 0.169305 3.430976 -0.039887 H -1.376794 2.606852 0.070289 C 2.487853 -2.171045 0.102532 H 3.115322 -2.235535 -0.787416 H 3.122122 -2.140915 0.990130 H 1.828151 -3.036462 0.151421 C -1.899231 0.084089 0.051516 O -2.665741 1.024705 0.192469 O -2.348767 -1.206107 -0.176500 O -3.771583 -1.315527 -0.000274 H -4.118407 -0.962670 -0.843640 charge=0 mult=1 mol=1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5pcaC1_4.log 20 Optimized geometry from 1m5pcaC1_4.log C 2.300134 0.570481 -0.001919 C 0.054230 1.251965 -0.007507 C -0.403357 -0.122636 -0.005794 C 0.581023 -1.093063 0.003232 H 0.323574 -2.145506 0.005460 N 1.882748 -0.789808 0.012673 N 1.362211 1.541368 -0.007726 O 3.523971 0.801223 -0.008369 N -0.784992 2.296090 -0.012455 H -0.394278 3.229119 -0.020063 H -1.787735 2.181881 -0.018278 C 2.915047 -1.836908 0.022786 H 3.505381 -1.778173 -0.893257 H 3.568804 -1.693541 0.883988 H 2.424376 -2.807102 0.088501 C -1.775183 -0.619407 -0.012171 O -2.126997 -1.794352 -0.058217 O -2.715366 0.376252 0.046663 O -4.056584 -0.145908 0.023754 H -3.891448 -1.120537 -0.016205 charge=0 mult=1 mol=1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5pcaC1_5.log 20 Optimized geometry from 1m5pcaC1_5.log C 2.292922 0.591379 0.000598 C 0.035995 1.236381 -0.022101 C -0.400946 -0.145189 -0.005874 C 0.599589 -1.097625 0.014280 H 0.359461 -2.154204 0.024701 N 1.897463 -0.773968 0.025444 N 1.339838 1.547099 -0.020954 O 3.513642 0.841697 -0.000423 N -0.818579 2.267869 -0.050001 H -0.442668 3.206533 -0.072971 H -1.818751 2.130931 -0.054007 C 2.946448 -1.803922 0.044632 H 3.537581 -1.742040 -0.870752 H 3.596878 -1.645292 0.905722 H 2.471880 -2.781685 0.115777 C -1.769737 -0.673203 -0.029071 O -2.083541 -1.842835 -0.164878 O -2.704244 0.328269 0.152684 O -4.048450 -0.131632 -0.057093 H -4.280319 -0.512164 0.813007 charge=0 mult=1 mol=1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5pcaC1_6.log 20 Optimized geometry from 1m5pcaC1_6.log C 2.291966 0.594565 0.003242 C 0.033415 1.234709 0.015002 C -0.401097 -0.147736 0.003404 C 0.601907 -1.097633 -0.008056 H 0.364237 -2.154756 -0.015209 N 1.899305 -0.771313 -0.016774 N 1.336756 1.548059 0.017348 O 3.512267 0.847618 0.007187 N -0.821603 2.266263 0.034220 H -0.445135 3.204927 0.048126 H -1.821899 2.131354 0.029486 C 2.950526 -1.799010 -0.033325 H 3.599972 -1.641236 -0.895372 H 3.542325 -1.733307 0.881317 H 2.478200 -2.778026 -0.101580 C -1.769343 -0.681617 0.013819 O -2.075625 -1.856777 0.111033 O -2.705018 0.326014 -0.110429 O -4.050732 -0.175807 -0.128272 H -4.310293 -0.078072 0.809009 charge=0 mult=1 mol=1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5pcaC2_10.log 20 Optimized geometry from 1m5pcaC2_10.log C -2.169862 0.428881 0.108148 C -0.061592 1.445721 0.112319 C 0.600717 0.174911 -0.108933 C -0.224393 -0.921661 -0.270842 H 0.167608 -1.901321 -0.504672 N -1.556821 -0.821262 -0.183703 N -1.391879 1.525904 0.234622 O -3.409947 0.452368 0.223290 N 0.630207 2.586015 0.234156 H 0.124408 3.448174 0.386307 H 1.624294 2.612715 0.052937 C -2.428713 -1.991346 -0.369827 H -2.984520 -2.183763 0.549316 H -3.131024 -1.797384 -1.181769 H -1.810278 -2.853444 -0.616101 C 2.045431 0.086826 -0.270497 O 2.773520 1.002454 -0.634636 O 2.735588 -1.099731 -0.051956 O 2.048428 -2.076354 0.773690 H 2.488709 -1.929463 1.633153 charge=0 mult=1 mol=1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5pcaC2_7.log 20 Optimized geometry from 1m5pcaC2_7.log C -2.171880 0.427404 0.104520 C -0.064960 1.447911 0.107831 C 0.601734 0.176433 -0.100895 C -0.222396 -0.920654 -0.260474 H 0.167942 -1.901473 -0.489458 N -1.555715 -0.822386 -0.179149 N -1.395971 1.526245 0.225285 O -3.412319 0.449204 0.217706 N 0.622069 2.591862 0.221166 H 0.112454 3.452748 0.367495 H 1.616963 2.620450 0.044826 C -2.424324 -1.995421 -0.362106 H -2.981822 -2.185235 0.556551 H -3.125217 -1.806654 -1.176498 H -1.803401 -2.857219 -0.603226 C 2.049968 0.095777 -0.252256 O 2.768886 1.017615 -0.621799 O 2.760228 -1.067213 0.002695 O 2.086182 -2.020407 0.865365 H 2.087743 -2.814943 0.297739 charge=0 mult=1 mol=1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5pcaC1_1.log 20 Optimized geometry from 1m5pcaC1_1.log C 2.090801 0.665863 0.015936 C -0.179497 1.120066 -0.351234 C -0.520529 -0.274931 -0.194616 C 0.529199 -1.147565 -0.020621 H 0.361788 -2.215684 0.059826 N 1.798581 -0.721000 0.082784 N 1.085212 1.536668 -0.225689 O 3.275149 1.022026 0.174407 N -1.088796 2.041755 -0.698206 H -0.796835 3.007216 -0.772924 H -2.074542 1.834713 -0.758966 C 2.907985 -1.655277 0.322855 H 3.663399 -1.533950 -0.454803 H 3.357418 -1.449757 1.296258 H 2.519949 -2.672942 0.301350 C -1.853752 -0.879227 -0.308972 O -2.117829 -1.896336 -0.927591 O -2.940936 -0.285522 0.312184 O -2.565857 0.655069 1.352252 H -2.645623 0.092968 2.146932 charge=0 mult=1 mol=1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5pcaC1_3.log 20 Optimized geometry from 1m5pcaC1_3.log C -2.086497 0.669612 0.008609 C 0.184754 1.111208 -0.360157 C 0.518893 -0.283947 -0.202424 C -0.532598 -1.151338 -0.020132 H -0.369492 -2.219583 0.067481 N -1.800145 -0.717427 0.085017 N -1.076890 1.535626 -0.237243 O -3.269696 1.032044 0.161654 N 1.106237 2.029345 -0.686275 H 0.811813 2.985713 -0.832667 H 2.071222 1.792074 -0.865723 C -2.912890 -1.644591 0.337045 H -3.367358 -1.417814 1.303276 H -3.663846 -1.538557 -0.447243 H -2.526702 -2.663149 0.339848 C 1.855326 -0.884490 -0.306331 O 2.128980 -1.891280 -0.938927 O 2.925008 -0.305791 0.349685 O 2.500946 0.525387 1.462964 H 2.996102 1.346901 1.281862 charge=0 mult=1 mol=HOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=HOH.log 3 Optimized geometry from HOH.log O 0.000000 0.000000 0.118477 H 0.000000 0.765773 -0.473909 H 0.000000 -0.765773 -0.473909 charge=0 mult=1 mol=HOOH is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=HOOH.log 4 Optimized geometry from HOOH.log O 0.000000 0.726465 -0.069560 O 0.000000 -0.726465 -0.069560 H 0.718445 0.929181 0.556479 H -0.718445 -0.929181 0.556479 charge=0 mult=1 mol=PhCH3 is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=PhCH3.log 15 Optimized geometry from PhCH3.log C -1.908717 -0.004759 0.005570 C -1.197360 -1.210985 0.001380 C 0.200339 -1.202799 -0.005913 C 0.916836 0.006131 -0.008339 C 0.192165 1.207727 -0.005896 C -1.207917 1.205159 0.001428 H -2.995018 -0.009480 0.009222 H -1.731777 -2.157163 0.001519 H 0.745346 -2.143933 -0.011420 H 0.729003 2.153271 -0.011492 H -1.748731 2.147680 0.001607 C 2.426657 0.002736 0.005894 H 2.808377 -0.299199 0.989162 H 2.830267 -0.705187 -0.726290 H 2.830514 0.994762 -0.217054 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_15_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_15_TS.log C 1.543416 -0.752800 -0.817434 C 0.247858 -1.894656 0.763746 C -0.982199 -1.387392 0.196842 C -0.845600 -0.587288 -0.912806 H -1.707150 -0.189282 -1.432324 N 0.363956 -0.258282 -1.414435 N 1.442764 -1.562905 0.260793 O 2.641475 -0.418529 -1.314443 C -2.320973 -1.836196 0.629330 H -2.395562 -3.039645 0.152166 N 0.237335 -2.734080 1.811085 H 1.117972 -3.048201 2.195917 H -0.623930 -2.931112 2.302513 C 0.490692 0.611090 -2.591875 H 1.017621 0.080353 -3.386799 H -0.506932 0.886272 -2.931757 H 1.051693 1.510057 -2.329755 O -2.435000 -1.957456 2.021413 H -3.236592 -2.462913 2.236326 O -3.348561 -1.099596 0.038236 H -4.189796 -1.567284 0.167789 C -1.723855 -3.645351 -2.537057 H -0.824116 -3.601247 -3.156545 H -2.452341 -4.338539 -2.968891 H -2.158674 -2.647226 -2.430434 O -1.271714 -4.130116 -1.261318 O -2.370212 -4.201679 -0.380292 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_66_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_66_TS.log C 1.339877 -0.698829 -0.817426 C 0.202441 -1.839702 0.882507 C -1.083319 -1.540391 0.292532 C -1.051228 -0.840311 -0.889965 H -1.957360 -0.601235 -1.430739 N 0.105930 -0.417189 -1.442112 N 1.344788 -1.410525 0.332761 O 2.385851 -0.275742 -1.357543 C -2.356734 -2.100863 0.789134 H -2.290716 -3.344695 0.430954 N 0.301426 -2.574962 2.001363 H 1.216125 -2.736413 2.400534 H -0.525485 -2.831041 2.523500 C 0.116803 0.336999 -2.703072 H 0.550133 1.325669 -2.540232 H 0.713127 -0.196622 -3.445265 H -0.907881 0.438114 -3.058402 O -2.449713 -2.097970 2.187865 H -3.194605 -2.659691 2.460251 O -3.466892 -1.549192 0.147831 H -4.254452 -2.069888 0.375260 C -1.531766 -4.126743 -2.191598 H -0.638600 -4.026537 -2.814010 H -2.161488 -4.945137 -2.554224 H -2.091946 -3.187142 -2.179428 O -1.035034 -4.426795 -0.876057 O -2.123655 -4.542322 0.012474 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_56_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_56_TS.log C 0.635960 0.514982 -0.539852 C -1.297488 -0.403984 0.410479 C -0.727541 -1.733147 0.408524 C 0.534984 -1.842635 -0.124757 H 1.032241 -2.799929 -0.205525 N 1.218148 -0.770118 -0.578492 N -0.612911 0.654374 -0.039889 O 1.304647 1.479104 -0.973361 C -1.490147 -2.949410 0.756712 H -2.273212 -3.105767 -0.262785 N -2.544713 -0.180446 0.853275 H -3.074562 -0.918340 1.296761 H -2.901612 0.765429 0.854329 C 2.570251 -0.906157 -1.137557 H 2.577014 -0.562143 -2.173411 H 3.272381 -0.304833 -0.557224 H 2.863339 -1.954595 -1.096348 O -0.680290 -4.084268 0.825086 H -1.243197 -4.875155 0.814806 O -2.322571 -2.777830 1.871358 H -2.932798 -3.531765 1.933137 C -1.347628 -2.893599 -2.941506 H -0.594024 -3.316396 -2.270794 H -1.782631 -3.675070 -3.572286 H -0.905736 -2.106087 -3.557740 O -2.377065 -2.236741 -2.182611 O -2.985789 -3.174618 -1.323640 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_17_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_17_TS.log C 0.434622 0.420971 -0.709662 C -0.875226 -0.820803 0.783071 C -0.486300 -2.069363 0.164639 C 0.337881 -1.962267 -0.931060 H 0.644853 -2.834582 -1.492555 N 0.803105 -0.772198 -1.366569 N -0.398176 0.353616 0.353920 O 0.896222 1.500131 -1.141921 C -1.080118 -3.380322 0.501664 H -2.205366 -3.387243 -0.134981 N -1.748680 -0.787199 1.802200 H -2.058914 -1.644180 2.239955 H -1.966859 0.103525 2.227808 C 1.693108 -0.679770 -2.531988 H 1.229264 -0.060104 -3.301557 H 2.643361 -0.230966 -2.236843 H 1.865248 -1.682495 -2.921155 O -0.346725 -4.442006 -0.033893 H -0.890591 -5.246276 -0.011207 O -1.372660 -3.524256 1.863924 H -1.947495 -4.297120 1.990258 C -3.134862 -1.512173 -2.169512 H -2.712402 -0.965492 -1.322702 H -2.712374 -1.139912 -3.106655 H -4.225348 -1.420179 -2.179797 O -2.754812 -2.898268 -2.118933 O -3.221100 -3.464599 -0.913038 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_14_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_14_TS.log C 0.249604 0.497653 -0.192361 C -1.498221 -0.603805 0.911028 C -0.867298 -1.893010 0.731043 C 0.324061 -1.885781 0.044618 H 0.857143 -2.801888 -0.172669 N 0.890330 -0.743046 -0.398552 N -0.931195 0.524040 0.466248 O 0.804816 1.529198 -0.630837 C -1.521478 -3.175053 1.063309 H -2.407267 -3.302465 0.126469 N -2.687822 -0.488717 1.521650 H -3.090181 0.431014 1.640635 H -3.119142 -1.288791 1.964322 C 2.169863 -0.756029 -1.120832 H 2.902214 -0.149469 -0.585031 H 2.523179 -1.784205 -1.188401 H 2.031870 -0.346778 -2.123372 O -0.652063 -4.261733 0.953381 H -1.167720 -5.084287 0.980473 O -2.229824 -3.135612 2.272462 H -2.802552 -3.918302 2.332990 C -1.800890 -2.858514 -2.619194 H -2.279250 -3.605224 -3.260654 H -1.456610 -2.007815 -3.213336 H -0.963382 -3.302183 -2.072911 O -2.758399 -2.305632 -1.700462 O -3.230269 -3.330206 -0.854325 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_36_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_36_TS.log C 1.125646 -0.034754 -0.877462 C 0.375815 -2.242508 -1.099587 C -0.340154 -2.179425 0.155507 C -0.298988 -0.969245 0.806621 H -0.840254 -0.804601 1.728740 N 0.410225 0.077156 0.333342 N 1.086358 -1.204237 -1.556087 O 1.772125 0.959192 -1.275603 C -1.258697 -3.233011 0.636298 H -2.338828 -3.037334 -0.041680 N 0.339135 -3.341813 -1.869665 H 0.874716 -3.354781 -2.727218 H -0.091429 -4.191768 -1.530909 C 0.447643 1.357652 1.052039 H 1.476018 1.596576 1.329470 H 0.056460 2.151190 0.412819 H -0.165026 1.271635 1.948560 O -0.817864 -4.529989 0.345138 H -1.532454 -5.160447 0.534859 O -1.621141 -3.046437 1.972386 H -2.408813 -3.581172 2.165154 C -3.038642 -0.698155 -1.638511 H -2.011184 -1.003698 -1.851103 H -3.696568 -0.954659 -2.474566 H -3.078448 0.375880 -1.437986 O -3.510915 -1.315975 -0.428651 O -3.464361 -2.718729 -0.573074 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_49_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_49_TS.log C 0.336011 0.539473 0.008701 C -0.226089 -1.106626 -1.556479 C -0.264300 -2.129782 -0.539130 C -0.010405 -1.715772 0.743182 H -0.044916 -2.406687 1.576211 N 0.291240 -0.430092 1.032636 N 0.073010 0.164109 -1.265591 O 0.619953 1.716969 0.321474 C -0.722806 -3.516808 -0.802743 H -1.981264 -3.422139 -1.041396 N -0.518014 -1.395409 -2.836959 H -0.595349 -2.355929 -3.142422 H -0.431416 -0.666127 -3.532135 C 0.576828 -0.002024 2.408643 H 0.499001 -0.864852 3.068981 H 1.584632 0.413469 2.465200 H -0.141184 0.761301 2.714075 O -0.110232 -4.074065 -1.921854 H -0.515975 -4.939517 -2.101675 O -0.673368 -4.394614 0.283838 H -1.513275 -4.327987 0.778170 C -3.766480 -2.580493 1.071221 H -3.927971 -2.872748 2.112110 H -2.901624 -1.916491 0.991464 H -4.662105 -2.103025 0.663748 O -3.510035 -3.817660 0.376712 O -3.273106 -3.540457 -0.989419 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_4_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_4_TS.log C 0.733723 0.345421 -0.617434 C -1.257427 -0.417344 0.345624 C -0.724504 -1.749848 0.512524 C 0.558104 -1.944773 0.066854 H 1.037268 -2.914047 0.123490 N 1.291100 -0.941616 -0.465603 N -0.530936 0.569816 -0.188760 O 1.438238 1.236619 -1.140651 C -1.566090 -2.901620 0.923759 H -2.359294 -3.069854 -0.074608 N -2.520324 -0.131185 0.703866 H -3.071856 -0.796701 1.228098 H -2.855663 0.817346 0.603001 C 2.669479 -1.163013 -0.923304 H 2.741794 -0.956351 -1.992749 H 3.348518 -0.499431 -0.384779 H 2.939784 -2.200395 -0.729908 O -0.914382 -4.133159 1.056890 H -0.734804 -4.500076 0.174033 O -2.324883 -2.636819 2.057512 H -2.941513 -3.374915 2.200196 C -1.655837 -2.573777 -2.866599 H -2.532915 -2.341581 -3.478457 H -1.378298 -1.714943 -2.250559 H -0.816306 -2.869703 -3.501405 O -1.918627 -3.725027 -2.044022 O -2.973936 -3.430298 -1.154701 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_37_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_37_TS.log C 0.885853 -0.178965 -1.179870 C 0.269379 -2.431855 -1.319003 C -0.320107 -2.404603 0.000327 C -0.277061 -1.197641 0.651609 H -0.715895 -1.062308 1.632184 N 0.315119 -0.111348 0.108144 N 0.853789 -1.353733 -1.852318 O 1.407544 0.856039 -1.649888 C -1.128421 -3.525292 0.543057 H -2.202436 -3.489381 -0.164029 N 0.229779 -3.545919 -2.068537 H 0.677954 -3.542029 -2.975028 H -0.080543 -4.422606 -1.672136 C 0.359069 1.169605 0.825708 H -0.120087 1.041758 1.795591 H 1.396084 1.479996 0.965676 H -0.168337 1.933617 0.251445 O -0.517958 -4.762519 0.373679 H -1.142987 -5.458569 0.638553 O -1.573791 -3.389253 1.863736 H -2.320224 -2.766996 1.893601 C -3.286121 -1.138369 -1.534557 H -3.895852 -1.423998 -2.397173 H -3.510787 -0.111697 -1.233255 H -2.222781 -1.237700 -1.765875 O -3.636765 -1.941458 -0.393440 O -3.372231 -3.297531 -0.678685 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_23_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_23_TS.log C 0.507250 0.443277 0.027295 C 0.034060 -1.134226 -1.634564 C -0.156425 -2.178197 -0.657351 C -0.018339 -1.809305 0.655711 H -0.170290 -2.517252 1.460472 N 0.312282 -0.547571 1.012117 N 0.358634 0.113085 -1.277761 O 0.813328 1.596927 0.401856 C -0.644844 -3.534509 -1.012312 H -1.854025 -3.369185 -1.420404 N -0.136319 -1.378454 -2.945917 H -0.230071 -2.325586 -3.286311 H 0.049072 -0.636852 -3.608019 C 0.481119 -0.170296 2.422167 H 0.280200 -1.041337 3.045096 H 1.502201 0.176286 2.592546 H -0.214624 0.631680 2.675063 O 0.086464 -4.107592 -2.047472 H -0.344217 -4.938346 -2.312351 O -0.790645 -4.431196 0.050386 H -1.656327 -4.276851 0.475234 C -3.841976 -2.377973 0.406656 H -4.628637 -1.836117 -0.126239 H -4.172009 -2.637279 1.416078 H -2.922210 -1.788133 0.446429 O -3.593100 -3.643553 -0.236354 O -3.141727 -3.410884 -1.555132 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_45_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_45_TS.log C 1.096265 0.603555 -0.214490 C -1.039998 -0.224147 0.262603 C -0.567882 -1.588619 0.248118 C 0.763077 -1.763709 -0.032363 H 1.204888 -2.750706 -0.087521 N 1.590482 -0.717012 -0.253221 N -0.217232 0.807282 0.046098 O 1.896620 1.541930 -0.423559 C -1.476347 -2.755587 0.366225 H -2.188537 -2.738701 -0.712887 N -2.339099 0.054595 0.471162 H -2.974427 -0.661210 0.796323 H -2.626061 1.022871 0.524089 C 3.017202 -0.921063 -0.537778 H 3.265253 -0.487100 -1.508126 H 3.621872 -0.440002 0.233444 H 3.220582 -1.991100 -0.550808 O -0.866580 -4.013346 0.351275 H -0.735963 -4.301608 -0.569340 O -2.342678 -2.647009 1.450585 H -2.990848 -3.370478 1.400160 C -3.495238 -5.137545 -1.497872 H -3.466381 -5.007387 -0.411443 H -4.491833 -4.910231 -1.888032 H -3.201102 -6.155520 -1.766929 O -2.514350 -4.289267 -2.120118 O -2.814658 -2.945113 -1.811485 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_105_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_105_TS.log C 1.410068 0.344735 -0.396129 C 0.196939 -1.470985 -1.242927 C -0.301272 -1.815336 0.069479 C 0.096819 -0.993840 1.096349 H -0.242446 -1.150851 2.111612 N 0.930658 0.050573 0.897507 N 1.020302 -0.433266 -1.432167 O 2.181272 1.319994 -0.533957 C -1.293390 -2.884857 0.310426 H -2.426604 -2.460343 -0.144377 N -0.168346 -2.168716 -2.331199 H -0.672676 -3.039437 -2.234962 H 0.239691 -1.926396 -3.224011 C 1.359818 0.906108 2.012124 H 2.446206 0.867048 2.111211 H 1.055447 1.937412 1.824430 H 0.894447 0.546235 2.928945 O -1.041208 -4.047708 -0.429948 H -1.846873 -4.592945 -0.446217 O -1.499059 -3.115611 1.671788 H -2.273709 -3.691356 1.782049 C -3.950248 -3.654882 -2.332734 H -2.888463 -3.621895 -2.592703 H -4.366930 -4.638607 -2.565547 H -4.501089 -2.872200 -2.862886 O -4.122245 -3.507845 -0.912830 O -3.630384 -2.245252 -0.518390 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_12_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_12_TS.log C 0.700655 0.412362 -0.473255 C -1.248505 -0.470199 0.476755 C -0.749786 -1.824047 0.366525 C 0.492939 -1.960327 -0.206113 H 0.935680 -2.935490 -0.362343 N 1.218958 -0.894957 -0.605887 N -0.525229 0.580648 0.073537 O 1.403622 1.368204 -0.868038 C -1.564241 -3.025148 0.645927 H -2.389152 -3.054718 -0.368827 N -2.464975 -0.218809 0.984094 H -2.780745 0.739225 1.051695 H -3.021300 -0.959767 1.388055 C 2.549080 -1.058268 -1.208631 H 2.545742 -0.655723 -2.223254 H 3.291957 -0.522885 -0.614705 H 2.795281 -2.119229 -1.234862 O -0.907656 -4.253454 0.539722 H -0.363878 -4.390347 1.336501 O -2.334423 -2.908734 1.805840 H -2.938216 -3.669403 1.853131 C -1.536410 -2.675212 -3.047895 H -1.082530 -1.860541 -3.618449 H -0.777278 -3.184263 -2.446621 H -2.033014 -3.382897 -3.718919 O -2.501405 -2.036822 -2.195086 O -3.124011 -3.015719 -1.391623 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_54_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_54_TS.log C 1.198440 0.543910 -0.428341 C 0.105977 -1.337044 -1.297546 C -0.273897 -1.789908 0.021793 C 0.114707 -0.984715 1.065550 H -0.144232 -1.221415 2.089086 N 0.835443 0.141832 0.874154 N 0.817733 -0.218157 -1.478888 O 1.861583 1.596638 -0.559556 C -1.152811 -2.953458 0.268487 H -2.352822 -2.598301 -0.047879 N -0.258465 -2.012922 -2.399238 H -0.684617 -2.926214 -2.322334 H 0.058923 -1.682595 -3.300634 C 1.254764 0.980909 2.005091 H 0.893527 0.530652 2.928824 H 2.343917 1.048982 2.030437 H 0.837252 1.983531 1.895675 O -0.885777 -4.038627 -0.576761 H -1.656921 -4.632113 -0.581040 O -1.208447 -3.294438 1.621381 H -1.920128 -3.942202 1.754307 C -3.940892 -3.716297 -2.233889 H -2.925137 -3.505434 -2.580030 H -4.248919 -4.717039 -2.548748 H -4.640454 -2.964934 -2.612216 O -3.981381 -3.752917 -0.796984 O -3.604326 -2.489231 -0.293713 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_75_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_75_TS.log C 1.637687 -0.449499 -0.533103 C 0.270260 -1.649435 0.938592 C -0.914952 -1.319841 0.184242 C -0.722771 -0.555125 -0.937175 H -1.547993 -0.278272 -1.580883 N 0.502000 -0.110215 -1.297944 N 1.480845 -1.212843 0.574378 O 2.752940 -0.026681 -0.910708 C -2.245952 -1.912048 0.473991 H -2.129303 -3.158840 0.188713 N 0.197994 -2.434454 2.027720 H -0.696471 -2.670462 2.434989 H 1.040152 -2.612218 2.558391 C 0.689131 0.725027 -2.491969 H 1.123579 1.685172 -2.207362 H 1.360067 0.223610 -3.191940 H -0.279891 0.885923 -2.963060 O -2.596658 -1.800237 1.815406 H -3.429854 -2.280214 1.959988 O -3.295196 -1.496423 -0.351183 H -3.292088 -2.042331 -1.161059 C -1.583381 -3.953018 -2.534810 H -0.920048 -3.145306 -2.214489 H -1.048678 -4.906668 -2.564752 H -2.015528 -3.725439 -3.512862 O -2.714553 -4.050432 -1.646704 O -2.255384 -4.336326 -0.341157 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_6_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_6_TS.log C 0.629677 0.460058 -0.458752 C -1.336455 -0.474748 0.404336 C -0.781932 -1.809965 0.358108 C 0.488095 -1.913569 -0.160897 H 0.974903 -2.872871 -0.277113 N 1.194206 -0.830998 -0.550288 N -0.628655 0.593748 0.018562 O 1.323009 1.433720 -0.826583 C -1.564756 -3.025481 0.664683 H -2.334624 -3.149278 -0.387473 N -2.590674 -0.255513 0.828495 H -3.144018 -1.008849 1.213918 H -2.937258 0.693542 0.863237 C 2.556784 -0.959131 -1.085144 H 2.591985 -0.564854 -2.102340 H 3.253288 -0.397289 -0.460168 H 2.834359 -2.012566 -1.089241 O -0.766242 -4.163284 0.744397 H -1.345786 -4.931094 0.879473 O -2.508001 -2.939511 1.699619 H -2.040403 -2.824558 2.547109 C -1.403495 -2.826697 -3.039128 H -1.843926 -3.576179 -3.703972 H -0.960055 -2.013419 -3.619749 H -0.649624 -3.283173 -2.391133 O -2.428000 -2.200118 -2.248336 O -3.037984 -3.173653 -1.429367 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_19_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_19_TS.log C 1.191916 0.567082 -0.230268 C -0.957255 -0.320688 0.056566 C -0.435089 -1.653251 0.262411 C 0.931200 -1.779515 0.178257 H 1.418927 -2.738683 0.290828 N 1.738344 -0.720817 -0.049697 N -0.150079 0.722850 -0.169730 O 1.976513 1.518421 -0.440890 C -1.279658 -2.858257 0.408664 H -1.724093 -3.169447 -0.762906 N -2.277848 -0.078811 0.068551 H -2.600868 0.872917 -0.040809 H -2.927318 -0.800817 0.349876 C 3.197672 -0.876530 -0.118627 H 3.557937 -0.550462 -1.096017 H 3.671130 -0.271249 0.656634 H 3.444039 -1.926734 0.032918 O -0.541520 -3.966779 0.830341 H -1.097854 -4.759817 0.758047 O -2.444250 -2.639730 1.156148 H -3.093438 -3.332143 0.937624 C -4.513913 -2.982422 -1.610938 H -4.570766 -2.845206 -2.694812 H -5.476766 -3.319560 -1.217721 H -4.207850 -2.053719 -1.121085 O -3.594049 -4.041377 -1.293056 O -2.311694 -3.695225 -1.773585 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_13_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_13_TS.log C 0.495759 0.541752 -0.369473 C -1.450933 -0.456299 0.466229 C -0.871499 -1.778783 0.378126 C 0.399369 -1.842234 -0.145281 H 0.903626 -2.788330 -0.291935 N 1.083989 -0.735227 -0.502283 N -0.763973 0.636901 0.113455 O 1.170536 1.539006 -0.707351 C -1.631063 -3.017968 0.646166 H -2.397040 -3.123727 -0.411532 N -2.708407 -0.274445 0.898404 H -3.073195 0.666144 0.963253 H -3.246118 -1.050055 1.261229 C 2.447477 -0.821510 -1.042601 H 2.475431 -0.385610 -2.042831 H 3.136877 -0.275736 -0.395765 H 2.739822 -1.869803 -1.090414 O -0.810879 -4.142091 0.692195 H -1.375587 -4.925437 0.797456 O -2.576530 -2.981506 1.682057 H -2.111179 -2.887741 2.533432 C -1.465189 -2.710413 -3.051281 H -1.895746 -3.442254 -3.741767 H -1.028810 -1.873850 -3.603485 H -0.708347 -3.180111 -2.416362 O -2.498381 -2.121144 -2.243404 O -3.097100 -3.126845 -1.455536 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_16_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_16_TS.log C 0.724938 0.315502 -0.651965 C -1.221773 -0.464330 0.390144 C -0.730663 -1.825783 0.401877 C 0.496098 -2.023750 -0.188232 H 0.924399 -3.014127 -0.271931 N 1.221967 -1.005709 -0.695555 N -0.488533 0.542573 -0.098209 O 1.432759 1.228536 -1.129969 C -1.543658 -3.001014 0.782045 H -2.262713 -3.223954 -0.282685 N -2.443402 -0.161936 0.856754 H -3.003582 -0.860947 1.325605 H -2.745421 0.802974 0.849461 C 2.532286 -1.238654 -1.318578 H 2.507850 -0.912247 -2.359853 H 3.300371 -0.675466 -0.785491 H 2.757840 -2.303501 -1.271682 O -0.854806 -4.211883 0.897759 H -0.312981 -4.191132 1.707093 O -2.408212 -2.756729 1.850865 H -2.985803 -3.530571 1.963189 C -2.024171 -2.034746 -2.935188 H -2.986259 -2.010388 -3.456217 H -1.978630 -1.248202 -2.177960 H -1.202649 -1.919776 -3.647437 O -1.815484 -3.326371 -2.339658 O -2.815529 -3.558725 -1.370059 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_69_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_69_TS.log C 1.172502 0.611224 -0.030518 C -0.953417 -0.249959 0.437940 C -0.510893 -1.605840 0.203175 C 0.799073 -1.751690 -0.182260 H 1.214489 -2.724556 -0.410319 N 1.634288 -0.695957 -0.294008 N -0.121004 0.791087 0.325246 O 1.983333 1.557343 -0.137652 C -1.421063 -2.771582 0.212730 H -2.143237 -2.677409 -0.854980 N -2.232987 0.016614 0.750640 H -2.496708 0.972915 0.947056 H -2.868326 -0.731827 0.992121 C 3.038615 -0.874496 -0.686640 H 3.219491 -1.934716 -0.860085 H 3.241126 -0.311428 -1.599510 H 3.694092 -0.513808 0.108289 O -0.777619 -3.999639 0.049834 H -1.229220 -4.501120 -0.657889 O -2.298974 -2.747949 1.303003 H -2.945655 -3.465488 1.198054 C -3.833565 -4.959277 -1.555025 H -3.675787 -6.027163 -1.727740 H -3.919405 -4.756532 -0.483244 H -4.722316 -4.611350 -2.088404 O -2.657131 -4.323141 -2.091078 O -2.779282 -2.920852 -1.942711 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_53_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_53_TS.log C 1.793862 0.157960 -0.090122 C 0.711867 -1.650548 -1.111302 C -0.193652 -1.803104 0.004621 C -0.052486 -0.890578 1.021262 H -0.703254 -0.900184 1.885843 N 0.902427 0.065767 0.998754 N 1.661984 -0.708194 -1.121064 O 2.675709 1.045091 -0.059406 C -1.305961 -2.778443 0.019519 H -2.177741 -2.349997 -0.837043 N 0.619491 -2.437962 -2.195830 H 1.298289 -2.327990 -2.937084 H 0.014326 -3.247719 -2.191807 C 1.052283 1.021153 2.105024 H 2.032746 0.899643 2.569675 H 0.961011 2.040466 1.725933 H 0.271252 0.832162 2.840454 O -0.932355 -4.034775 -0.476700 H -1.730665 -4.540570 -0.705899 O -1.947513 -2.823150 1.257735 H -2.740382 -3.378287 1.182747 C -4.503718 -3.877237 -1.518996 H -4.165142 -4.103404 -0.502163 H -5.363997 -3.201577 -1.495724 H -4.756911 -4.800833 -2.046505 O -3.433888 -3.295747 -2.283432 O -3.068162 -2.063857 -1.703715 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_102_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_102_TS.log C 1.762252 0.040389 -0.043744 C 0.370240 -1.522111 1.005839 C -0.604535 -1.442326 -0.058259 C -0.287176 -0.609625 -1.103092 H -0.939242 -0.508077 -1.960609 N 0.847173 0.123520 -1.114877 N 1.490904 -0.791614 0.989296 O 2.795594 0.742873 -0.093942 C -1.805459 -2.302739 -0.127712 H -1.388438 -3.487923 -0.430705 N 0.197901 -2.361045 2.041659 H 0.879251 -2.357868 2.788791 H -0.688599 -2.826152 2.182898 C 1.157912 1.027404 -2.230528 H 0.357989 0.959945 -2.967049 H 1.237016 2.053004 -1.865149 H 2.105589 0.737272 -2.687765 O -2.458801 -2.400852 1.107095 H -3.179925 -3.047435 1.027594 O -2.664060 -1.996363 -1.184034 H -2.901377 -2.826115 -1.645256 C -3.396356 -5.506297 -1.097160 H -3.022402 -6.503592 -0.850014 H -3.698381 -4.969836 -0.192693 H -4.233138 -5.572552 -1.797435 O -2.384317 -4.762334 -1.802602 O -1.239889 -4.641469 -0.978411 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_2_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_2_TS.log C 0.752229 0.304620 -0.571209 C -1.216629 -0.493042 0.416427 C -0.712704 -1.848782 0.445889 C 0.526266 -2.037665 -0.123997 H 0.965542 -3.023350 -0.201979 N 1.255780 -1.013943 -0.614550 N -0.477438 0.520102 -0.051272 O 1.468872 1.225366 -1.021283 C -1.518956 -3.027884 0.832105 H -2.135237 -3.341643 -0.273509 N -2.453337 -0.198907 0.846382 H -2.762011 0.763642 0.830296 H -3.029511 -0.912142 1.273597 C 2.579312 -1.236796 -1.212736 H 2.576921 -0.893611 -2.248833 H 3.335730 -0.682006 -0.654592 H 2.804587 -2.302183 -1.178516 O -0.719188 -4.121260 1.158317 H -1.293489 -4.898955 1.257790 O -2.571970 -2.829735 1.735944 H -2.205535 -2.768990 2.637087 C -1.816966 -2.150956 -2.911882 H -2.729395 -2.223365 -3.511753 H -1.913350 -1.360972 -2.162846 H -0.952992 -1.958968 -3.553671 O -1.536025 -3.413349 -2.283270 O -2.583536 -3.731488 -1.391928 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_34_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_34_TS.log C 0.823779 -0.142859 -0.837140 C -1.284890 -0.550578 0.098935 C -0.890079 -1.869893 0.541461 C 0.379929 -2.263485 0.184128 H 0.752547 -3.251683 0.420125 N 1.227086 -1.446567 -0.475859 N -0.430510 0.261763 -0.535110 O 1.648693 0.588184 -1.428204 C -1.811020 -2.860843 1.141611 H -2.331376 -3.452285 0.102559 N -2.529437 -0.089874 0.298071 H -2.758441 0.846805 -0.005925 H -3.197934 -0.631991 0.829376 C 2.580292 -1.886818 -0.841401 H 2.711682 -2.917249 -0.513388 H 2.707072 -1.825675 -1.923714 H 3.321616 -1.247834 -0.357939 O -1.123056 -3.842656 1.852114 H -1.754149 -4.539165 2.098553 O -2.935859 -2.377261 1.823886 H -2.664767 -2.093636 2.716187 C -1.735099 -2.997486 -2.707146 H -0.812770 -2.993295 -3.294086 H -2.595406 -3.207881 -3.349967 H -1.863051 -2.038858 -2.197958 O -1.559852 -4.058366 -1.752557 O -2.692834 -4.117435 -0.912277 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_33_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_33_TS.log C 1.265989 0.470598 -0.339763 C -0.109942 -1.149770 -1.319514 C -0.257226 -1.854529 -0.066908 C 0.391414 -1.306934 1.010550 H 0.338018 -1.752376 1.996141 N 1.138570 -0.185060 0.902183 N 0.631032 -0.040660 -1.420653 O 1.967506 1.504979 -0.394074 C -1.147575 -3.033213 0.092118 H -2.347574 -2.606166 -0.104191 N -0.729951 -1.578018 -2.431640 H -0.580979 -1.079139 -3.298316 H -1.204193 -2.469622 -2.453710 C 1.846714 0.371446 2.062710 H 2.922072 0.374013 1.874293 H 1.513370 1.394987 2.242963 H 1.626822 -0.245955 2.932721 O -0.920793 -4.001877 -0.879774 H -1.631325 -4.664595 -0.827649 O -1.171265 -3.634608 1.355396 H -1.647076 -3.065027 1.982132 C -4.182317 -3.682120 -2.071833 H -4.756004 -2.851896 -2.494551 H -3.161150 -3.685384 -2.463442 H -4.673403 -4.634300 -2.290399 O -4.168369 -3.596097 -0.636178 O -3.599889 -2.364304 -0.252197 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_73_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_73_TS.log C 0.936674 0.013943 -0.985974 C 0.105996 -2.129783 -1.431043 C -0.418642 -2.260837 -0.089398 C -0.245129 -1.169747 0.730218 H -0.633889 -1.152336 1.739671 N 0.416206 -0.065533 0.324347 N 0.762760 -1.032259 -1.825338 O 1.541785 1.056962 -1.318020 C -1.259635 -3.396602 0.344219 H -2.402859 -3.147271 -0.245792 N -0.054561 -3.105865 -2.337715 H 0.341932 -2.988784 -3.260239 H -0.465488 -3.991127 -2.072808 C 0.600100 1.083828 1.220638 H 0.128947 0.859701 2.177025 H 1.665210 1.271157 1.368870 H 0.139577 1.970548 0.781188 O -0.940031 -4.664455 -0.164861 H -0.093903 -4.955918 0.221686 O -1.480178 -3.398413 1.718604 H -2.096987 -4.119828 1.926145 C -3.619248 -0.594600 -0.200826 H -3.363335 0.404758 -0.562703 H -4.699325 -0.681922 -0.047722 H -3.080765 -0.810658 0.726489 O -3.191495 -1.486344 -1.245030 O -3.454344 -2.815725 -0.852735 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_5_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_5_TS.log C 0.715258 0.326905 -0.486494 C -1.278482 -0.502514 0.422288 C -0.782739 -1.861349 0.400131 C 0.468839 -2.031497 -0.147644 H 0.906044 -3.014923 -0.258516 N 1.215048 -0.990863 -0.573591 N -0.524642 0.525927 0.015458 O 1.444949 1.262755 -0.881137 C -1.603037 -3.052569 0.713993 H -2.191085 -3.316305 -0.418810 N -2.521502 -0.219720 0.841617 H -3.109552 -0.947202 1.226473 H -2.823887 0.744737 0.862704 C 2.552193 -1.193506 -1.148301 H 2.778262 -2.259250 -1.144805 H 2.573872 -0.815669 -2.172125 H 3.294796 -0.657753 -0.554285 O -0.814640 -4.161206 1.015388 H -1.391947 -4.941428 1.066073 O -2.680114 -2.889840 1.596336 H -2.340655 -2.889934 2.509993 C -1.798603 -1.998412 -2.979810 H -2.702359 -2.024377 -3.596338 H -1.894750 -1.248650 -2.190384 H -0.921862 -1.785449 -3.597216 O -1.545990 -3.297016 -2.416274 O -2.615698 -3.649382 -1.565070 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_26_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_26_TS.log C 1.277344 0.536022 -0.277899 C -0.102235 -0.969019 -1.421853 C -0.217402 -1.821537 -0.261872 C 0.457905 -1.409986 0.857876 H 0.430945 -1.977866 1.779422 N 1.197805 -0.277963 0.871023 N 0.622932 0.155165 -1.400599 O 1.956514 1.584936 -0.213528 C -1.096508 -3.018856 -0.230325 H -2.301091 -2.576282 -0.406785 N -0.737431 -1.270670 -2.566308 H -0.620642 -0.664920 -3.367288 H -1.216310 -2.152533 -2.682677 C 1.928639 0.139633 2.074732 H 2.995238 0.210533 1.853592 H 1.567771 1.114564 2.407880 H 1.764555 -0.600216 2.857203 O -0.854656 -3.874470 -1.299458 H -1.536297 -4.568512 -1.309292 O -1.119507 -3.743959 0.965182 H -1.606274 -3.242401 1.640164 C -4.477689 -4.363991 -0.864691 H -3.678617 -4.829337 -0.278493 H -5.307888 -4.068732 -0.215712 H -4.826030 -5.048692 -1.642586 O -3.970447 -3.221481 -1.575523 O -3.519028 -2.264225 -0.643910 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_109_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_109_TS.log C 0.163504 0.338095 -0.108549 C -0.090004 -1.477856 -1.566790 C -0.240512 -2.405369 -0.467087 C -0.227564 -1.847264 0.790915 H -0.383746 -2.448895 1.676513 N -0.023069 -0.528282 0.990375 N 0.127852 -0.173531 -1.360057 O 0.355266 1.552503 0.121878 C -0.614847 -3.827828 -0.628282 H -1.912916 -3.784263 -0.748532 N -0.175257 -1.887468 -2.841888 H -0.265786 -2.870944 -3.059929 H -0.046080 -1.211867 -3.582872 C -0.004825 0.043886 2.343575 H 0.960828 0.516565 2.532238 H -0.793520 0.792704 2.437741 H -0.169855 -0.756668 3.063738 O -0.216271 -4.478455 -1.804139 H 0.733177 -4.689612 -1.740185 O -0.351414 -4.568368 0.521733 H -0.727671 -5.456811 0.405174 C -3.658710 -1.486583 -0.378521 H -2.799721 -1.198239 -0.989568 H -4.561857 -1.553162 -0.992875 H -3.801937 -0.767967 0.432865 O -3.414048 -2.741353 0.280248 O -3.176121 -3.737678 -0.691215 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_63_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_63_TS.log C 1.476231 0.348001 -0.320572 C 0.303456 -1.382954 -1.372848 C -0.284498 -1.811751 -0.123083 C 0.035726 -1.058863 0.980196 H -0.383966 -1.276546 1.954286 N 0.886973 -0.011713 0.910296 N 1.152611 -0.351022 -1.433368 O 2.279717 1.306470 -0.333280 C -1.289324 -2.893433 -0.021855 H -2.374697 -2.419510 -0.581494 N 0.000532 -1.997433 -2.527792 H -0.541011 -2.850922 -2.534042 H 0.451825 -1.689337 -3.378571 C 1.234473 0.772455 2.103570 H 0.974189 1.820300 1.943843 H 0.677853 0.381786 2.954541 H 2.306005 0.696572 2.298042 O -0.949931 -4.013262 -0.784351 H -1.707528 -4.623013 -0.795251 O -1.726995 -3.209557 1.265821 H -1.027437 -3.706056 1.728034 C -4.610109 -4.110493 -1.100187 H -5.520485 -3.594246 -0.780467 H -4.857259 -4.953760 -1.750659 H -4.038571 -4.454334 -0.232003 O -3.802747 -3.240543 -1.912168 O -3.445420 -2.104940 -1.154576 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_32_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_32_TS.log C 1.305174 0.519829 -0.202134 C -0.938959 -0.057349 0.129804 C -0.616962 -1.463157 0.216603 C 0.705508 -1.789041 0.038607 H 1.044418 -2.816735 0.050566 N 1.654203 -0.846176 -0.157407 N 0.005531 0.870462 -0.060498 O 2.217716 1.358293 -0.373629 C -1.652794 -2.511999 0.347401 H -2.276258 -2.542381 -0.806469 N -2.210719 0.369183 0.213316 H -2.393615 1.363449 0.191624 H -2.949884 -0.264568 0.486036 C 3.067809 -1.210747 -0.322862 H 3.427165 -0.865485 -1.294054 H 3.664276 -0.746246 0.464491 H 3.157915 -2.294660 -0.261063 O -1.104743 -3.780263 0.502427 H -1.832496 -4.420479 0.574768 O -2.710108 -2.250120 1.231627 H -2.349064 -2.092812 2.122983 C -4.123171 -4.623567 -1.380836 H -4.061386 -4.430184 -0.304698 H -5.027239 -4.171711 -1.800309 H -4.108337 -5.699461 -1.574569 O -2.955643 -4.111575 -2.044918 O -2.907147 -2.712263 -1.873780 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_65_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_65_TS.log C 1.424511 0.327144 -0.319242 C 0.024952 -1.137624 -1.491766 C -0.400256 -1.786751 -0.272538 C 0.113124 -1.272503 0.893274 H -0.170111 -1.665648 1.861135 N 1.001198 -0.253549 0.895080 N 0.908981 -0.133439 -1.482627 O 2.265715 1.251978 -0.270715 C -1.427999 -2.850837 -0.251929 H -2.555186 -2.259568 -0.569857 N -0.471588 -1.507216 -2.683892 H -0.128658 -1.051013 -3.518547 H -1.057884 -2.326387 -2.769698 C 1.561846 0.267971 2.149127 H 1.121187 -0.277101 2.982872 H 2.645347 0.135056 2.153710 H 1.332107 1.330986 2.241492 O -1.359542 -3.816638 -1.265683 H -0.494254 -4.262777 -1.230516 O -1.602641 -3.394926 1.017153 H -2.306412 -4.063027 0.963227 C -4.861834 -3.751819 -1.146384 H -5.639827 -3.377475 -0.474098 H -5.302197 -4.364895 -1.937371 H -4.115677 -4.329504 -0.590669 O -4.227047 -2.660454 -1.832441 O -3.671145 -1.782172 -0.879712 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_103_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_103_TS.log C 1.677292 0.186935 -0.133738 C 0.597454 -1.547245 -1.277628 C -0.224424 -1.858934 -0.130924 C -0.048459 -1.057299 0.970744 H -0.637024 -1.190219 1.869023 N 0.869743 -0.065609 0.995350 N 1.506593 -0.566936 -1.244985 O 2.524623 1.104785 -0.063433 C -1.290324 -2.884158 -0.168306 H -2.236145 -2.394567 -0.937573 N 0.459563 -2.219596 -2.432869 H 1.074835 -1.996950 -3.203772 H -0.116221 -3.049329 -2.480918 C 1.060469 0.766757 2.191222 H 0.883825 1.814864 1.943004 H 0.354531 0.446482 2.956856 H 2.081368 0.654454 2.561122 O -0.989734 -4.085682 -0.827534 H -0.219809 -4.499845 -0.397686 O -1.892293 -3.069214 1.071183 H -2.614346 -3.711716 0.966615 C -4.678639 -3.814274 -1.224202 H -4.927270 -3.847846 -2.289293 H -3.845155 -4.488631 -1.002331 H -5.550951 -4.076174 -0.619396 O -4.345509 -2.471629 -0.831888 O -3.239547 -2.033052 -1.590498 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_21_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_21_TS.log C 1.186940 0.440934 -0.449583 C -0.013338 -1.360831 -1.343245 C -0.274291 -1.904549 -0.029462 C 0.217995 -1.178262 1.028637 H 0.048859 -1.483223 2.053062 N 0.938168 -0.048814 0.850329 N 0.698424 -0.240035 -1.511561 O 1.852744 1.493500 -0.567925 C -1.150101 -3.075477 0.204358 H -2.366237 -2.634392 0.020228 N -0.490430 -1.955350 -2.448250 H -0.956458 -2.850798 -2.391226 H -0.274077 -1.556569 -3.351695 C 1.472843 0.703206 1.993799 H 1.199381 0.185581 2.912512 H 2.559811 0.767165 1.917539 H 1.055622 1.711936 2.000254 O -1.102126 -4.110621 -0.740289 H -0.253627 -4.581873 -0.653732 O -1.079985 -3.530436 1.517176 H -1.720716 -4.253604 1.621134 C -4.251437 -3.407731 -2.016729 H -4.716787 -2.492656 -2.395293 H -3.225467 -3.499872 -2.385005 H -4.838306 -4.282867 -2.309001 O -4.266211 -3.416403 -0.579811 O -3.567847 -2.286321 -0.107332 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_71_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_71_TS.log C 0.802832 0.110606 -0.802074 C -0.116446 -1.909319 -1.544983 C -0.400606 -2.337228 -0.192290 C -0.058247 -1.451084 0.800555 H -0.241861 -1.667431 1.845537 N 0.532987 -0.267166 0.531738 N 0.469384 -0.735074 -1.804149 O 1.346029 1.218867 -1.002958 C -1.161832 -3.574375 0.108753 H -2.346804 -3.300975 -0.374969 N -0.431914 -2.680241 -2.597171 H -0.840202 -3.596511 -2.477059 H -0.241355 -2.340867 -3.530273 C 0.902428 0.662691 1.607835 H 0.623127 0.220411 2.563267 H 1.978408 0.844811 1.586373 H 0.377183 1.609877 1.472211 O -1.361040 -3.878229 1.458961 H -1.971792 -3.236103 1.857975 O -0.771789 -4.729285 -0.568489 H 0.198233 -4.807382 -0.574176 C -3.648035 -0.897969 0.338851 H -3.503622 0.172506 0.170199 H -4.690504 -1.108722 0.596000 H -2.977425 -1.247836 1.129889 O -3.308816 -1.517640 -0.913323 O -3.470438 -2.914046 -0.797584 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_18_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_18_TS.log C 1.345769 0.252889 -0.162395 C -0.122315 -0.842136 1.295917 C -0.614383 -1.690032 0.237508 C -0.058815 -1.500145 -0.997223 H -0.357749 -2.092574 -1.853198 N 0.895696 -0.565286 -1.216898 N 0.818107 0.083231 1.073905 O 2.225834 1.107998 -0.408890 C -1.711717 -2.690499 0.431950 H -1.698072 -3.508349 -0.607367 N -0.614268 -0.938008 2.544283 H -1.218537 -1.705183 2.804545 H -0.209265 -0.367231 3.274016 C 1.489128 -0.380844 -2.547807 H 1.320500 0.641756 -2.890205 H 2.563538 -0.569999 -2.504682 H 1.020325 -1.080816 -3.238348 O -1.606417 -3.505073 1.565766 H -0.747240 -3.960291 1.554196 O -2.964298 -2.095813 0.409841 H -3.642842 -2.773449 0.578314 C -3.001470 -2.888640 -3.024200 H -4.009446 -2.752763 -3.425769 H -2.673728 -1.980520 -2.508862 H -2.303952 -3.151020 -3.825421 O -3.119540 -3.974135 -2.090045 O -1.837167 -4.275314 -1.573930 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_40_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_40_TS.log C 1.261160 0.136993 -0.119022 C -0.229710 -0.973962 1.302904 C -0.626781 -1.879400 0.252560 C -0.021953 -1.704576 -0.959913 H -0.254791 -2.337522 -1.807482 N 0.897553 -0.731449 -1.166192 N 0.679848 -0.015066 1.095757 O 2.114780 1.022324 -0.351853 C -1.659636 -2.953112 0.459828 H -1.781358 -3.597018 -0.686171 N -0.771317 -1.059391 2.529824 H -0.450639 -0.433547 3.256159 H -1.421587 -1.792228 2.773371 C 1.538715 -0.555143 -2.475823 H 1.135180 -1.297060 -3.163838 H 1.335494 0.447546 -2.856377 H 2.618127 -0.689290 -2.382042 O -1.362217 -3.896304 1.439977 H -0.436208 -4.172967 1.341797 O -2.944648 -2.507487 0.757446 H -3.195031 -1.824737 0.113069 C -3.087457 -2.421335 -2.869409 H -4.084625 -2.120541 -3.202199 H -2.664674 -1.659624 -2.205616 H -2.431243 -2.586997 -3.729170 O -3.292840 -3.649231 -2.152129 O -2.037372 -4.171243 -1.760450 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_57_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_57_TS.log C 1.377921 0.424668 -0.085910 C 0.312804 -1.255486 1.154288 C -0.559218 -1.579154 0.052011 C -0.395873 -0.833686 -1.084877 H -1.008118 -1.002533 -1.963820 N 0.531296 0.146054 -1.178418 N 1.237300 -0.291627 1.053697 O 2.233425 1.329520 -0.214322 C -1.645184 -2.607498 0.082377 H -1.697288 -3.110290 -1.124721 N 0.217130 -1.891371 2.334225 H -0.401322 -2.682075 2.449704 H 0.861400 -1.650378 3.075041 C 0.693848 0.930420 -2.409903 H -0.035520 0.585346 -3.141935 H 0.530298 1.988752 -2.198422 H 1.703046 0.796881 -2.803993 O -1.442861 -3.718931 0.905700 H -0.678589 -4.225790 0.581240 O -2.886322 -2.045285 0.358217 H -3.557938 -2.749555 0.331566 C -3.277307 -5.393275 -1.666182 H -3.299655 -6.456671 -1.412712 H -3.691480 -4.800230 -0.844224 H -3.832523 -5.209412 -2.591130 O -1.885618 -5.085599 -1.850938 O -1.759951 -3.727298 -2.219245 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_43_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_43_TS.log C 1.009176 0.586407 -0.061602 C -1.116063 -0.342979 0.243852 C -0.592429 -1.686890 0.170192 C 0.757188 -1.797741 -0.048549 H 1.240071 -2.762822 -0.137429 N 1.554580 -0.711512 -0.156397 N -0.323264 0.728046 0.136291 O 1.784398 1.562002 -0.165604 C -1.469830 -2.884382 0.222053 H -2.261353 -2.773174 -0.817408 N -2.431835 -0.122424 0.407613 H -2.768098 0.829413 0.464697 H -3.081043 -0.879074 0.570898 C 3.002419 -0.846033 -0.367409 H 3.286066 -0.360672 -1.303117 H 3.541322 -0.375143 0.456766 H 3.251661 -1.905597 -0.411676 O -0.843777 -4.116910 0.032497 H -0.608050 -4.224797 -0.905578 O -2.330838 -2.969387 1.316524 H -1.931582 -2.544563 2.094808 C -3.352753 -5.114277 -2.033707 H -3.269607 -5.228147 -0.949026 H -4.391031 -4.929582 -2.325451 H -2.965849 -6.002898 -2.539774 O -2.512089 -4.037008 -2.483717 O -2.941031 -2.837361 -1.874608 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_27_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_27_TS.log C 1.149814 0.400049 -0.315929 C -0.988235 -0.550421 -0.422292 C -0.516919 -1.790094 0.150907 C 0.824790 -1.853157 0.431128 H 1.274622 -2.742808 0.854085 N 1.653297 -0.808844 0.208484 N -0.165988 0.485599 -0.622330 O 1.946662 1.348974 -0.484544 C -1.410034 -2.954669 0.414931 H -1.952891 -3.273733 -0.721450 N -2.279357 -0.375910 -0.760602 H -2.530277 0.478935 -1.239973 H -2.937056 -1.146180 -0.803485 C 3.085908 -0.886069 0.526589 H 3.308552 -1.883351 0.904591 H 3.673137 -0.694301 -0.373189 H 3.337831 -0.140436 1.283010 O -0.785287 -4.123506 0.856451 H -0.221638 -4.480929 0.149401 O -2.502855 -2.711391 1.242592 H -2.399291 -1.869926 1.716390 C -4.789869 -3.707576 -1.040143 H -4.458915 -3.949018 -0.026815 H -5.696941 -3.097812 -1.009565 H -4.962252 -4.618378 -1.621339 O -3.812801 -2.880631 -1.696398 O -2.592307 -3.586934 -1.781463 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_3_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_3_TS.log C 0.811006 0.411963 -0.364789 C -1.244768 -0.409398 0.390491 C -0.745863 -1.763178 0.427852 C 0.549022 -1.941466 0.012340 H 1.002079 -2.924252 -0.024756 N 1.325851 -0.902281 -0.366931 N -0.473074 0.615339 0.014180 O 1.567021 1.343963 -0.716490 C -1.620266 -2.921903 0.744174 H -2.545899 -2.913041 -0.170214 N -2.519709 -0.133857 0.714655 H -2.834660 0.826834 0.698785 H -3.135950 -0.840705 1.090275 C 2.719871 -1.103864 -0.785749 H 2.852115 -0.750552 -1.810042 H 3.388207 -0.546585 -0.126733 H 2.951360 -2.166823 -0.730107 O -1.042799 -4.184179 0.594370 H -0.939205 -4.374922 -0.355793 O -2.311040 -2.868501 1.953751 H -1.804838 -2.359771 2.609860 C -1.836220 -3.000188 -2.931824 H -2.571611 -2.454864 -3.530846 H -1.197205 -2.307216 -2.377815 H -1.230020 -3.649052 -3.569543 O -2.505322 -3.896983 -2.024629 O -3.320279 -3.144220 -1.149839 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_104_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_104_TS.log C 0.971665 0.335158 -0.220326 C 0.011685 -1.156251 1.306923 C -0.489532 -1.992516 0.245187 C -0.211763 -1.586246 -1.028043 H -0.548063 -2.146722 -1.891589 N 0.497686 -0.459252 -1.281254 N 0.709581 -0.043047 1.054068 O 1.620913 1.369829 -0.496086 C -1.264807 -3.244028 0.502878 H -1.667375 -3.744786 -0.661414 N -0.202265 -1.472816 2.595687 H -0.764291 -2.268725 2.860087 H 0.138823 -0.855638 3.319898 C 0.785284 -0.034142 -2.657646 H 0.357826 -0.763720 -3.345076 H 0.344770 0.947474 -2.843000 H 1.864607 0.024869 -2.809922 O -0.459701 -4.227107 1.084078 H -0.991816 -5.011695 1.302906 O -2.445233 -2.970641 1.193673 H -2.921968 -3.796022 1.388038 C -3.604629 -2.538163 -2.269303 H -3.188591 -2.541722 -3.281276 H -4.677718 -2.330188 -2.298563 H -3.092482 -1.799712 -1.644385 O -3.498383 -3.845082 -1.680579 O -2.139762 -4.239650 -1.681287 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_70_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_70_TS.log C 0.992739 0.135032 -0.897176 C -0.005414 -1.854878 -1.616574 C -0.338208 -2.234705 -0.264164 C 0.008013 -1.339713 0.715995 H -0.227250 -1.520810 1.757543 N 0.659140 -0.189473 0.435309 N 0.641728 -0.717127 -1.889384 O 1.603381 1.205556 -1.109441 C -1.142340 -3.444610 0.047253 H -2.287664 -3.259563 -0.543717 N -0.356130 -2.628053 -2.658638 H -0.093543 -2.342773 -3.592590 H -0.764967 -3.542410 -2.527339 C 1.041495 0.749327 1.498710 H 0.582126 1.722026 1.313978 H 0.696095 0.354901 2.453506 H 2.126838 0.864959 1.518256 O -1.502243 -3.616852 1.385315 H -2.199640 -2.975385 1.614089 O -0.667949 -4.652313 -0.463411 H 0.302712 -4.636412 -0.520139 C -3.857402 -0.962788 0.091809 H -2.803460 -0.701088 -0.035987 H -4.443918 -0.646333 -0.775765 H -4.252950 -0.511251 1.005525 O -3.998193 -2.382483 0.292549 O -3.503540 -3.061311 -0.843560 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_100_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_100_TS.log C 1.110348 0.240797 -0.330528 C -0.176264 -0.899042 1.259665 C -0.655454 -1.831315 0.269189 C -0.196107 -1.651766 -1.004325 H -0.499646 -2.299109 -1.817822 N 0.660896 -0.651024 -1.321602 N 0.671295 0.086361 0.942247 O 1.902395 1.151577 -0.663969 C -1.568527 -2.972702 0.601686 H -1.955782 -3.545976 -0.526633 N -0.554787 -0.999654 2.545988 H -1.275989 -1.646726 2.831146 H -0.240486 -0.300911 3.205643 C 1.138489 -0.469572 -2.698602 H 0.843679 0.514671 -3.067638 H 2.226719 -0.550411 -2.728221 H 0.696058 -1.243527 -3.324938 O -1.000381 -4.010331 1.353514 H -0.185083 -4.309542 0.916079 O -2.724655 -2.536817 1.229406 H -3.229597 -3.306940 1.544193 C -3.293648 -2.435541 -2.687999 H -4.292130 -2.879412 -2.629837 H -3.136391 -1.729365 -1.865814 H -3.152187 -1.934159 -3.649252 O -2.287772 -3.459849 -2.653007 O -2.439118 -4.213212 -1.466314 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_29_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_29_TS.log C 1.237782 0.420604 -0.233210 C -0.949012 -0.412707 -0.188254 C -0.491962 -1.730448 0.190029 C 0.865474 -1.881382 0.323297 H 1.309051 -2.829934 0.600113 N 1.722171 -0.854110 0.129687 N -0.095916 0.599468 -0.379794 O 2.066811 1.340856 -0.405521 C -1.420564 -2.880149 0.356191 H -1.978959 -3.046218 -0.812725 N -2.255070 -0.153639 -0.363882 H -2.962563 -0.863469 -0.239642 H -2.537196 0.771768 -0.657837 C 3.171427 -1.026514 0.299044 H 3.682948 -0.797109 -0.637588 H 3.534856 -0.354247 1.078449 H 3.369149 -2.059350 0.582940 O -0.837700 -4.113294 0.659110 H -0.274377 -4.404673 -0.077681 O -2.503501 -2.676280 1.208995 H -2.250251 -2.092045 1.944047 C -4.782169 -3.046624 -1.473940 H -4.876949 -2.388650 -2.342781 H -5.675779 -3.667851 -1.367705 H -4.618049 -2.465613 -0.561529 O -3.706509 -3.980239 -1.671048 O -2.517746 -3.267548 -1.930599 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_22_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_22_TS.log C 1.197558 0.471409 -0.183328 C -0.957531 -0.443043 -0.232615 C -0.465746 -1.744876 0.156578 C 0.891128 -1.849886 0.329220 H 1.358231 -2.784683 0.613346 N 1.717198 -0.791819 0.169612 N -0.135676 0.602034 -0.378291 O 1.995874 1.425988 -0.307062 C -1.357488 -2.925737 0.329600 H -1.949607 -3.104638 -0.816073 N -2.267573 -0.222876 -0.445947 H -2.548182 0.681729 -0.801165 H -2.939964 -0.978725 -0.491978 C 3.166722 -0.914421 0.377610 H 3.397659 -1.946789 0.637528 H 3.695051 -0.638263 -0.536734 H 3.481543 -0.251686 1.185883 O -0.728184 -4.139100 0.618794 H -0.180380 -4.414419 -0.135256 O -2.420548 -2.766794 1.215095 H -2.257226 -2.028987 1.825724 C -4.743854 -3.697963 -1.050230 H -4.881866 -4.510729 -1.769660 H -4.323628 -4.075170 -0.114014 H -5.693220 -3.188773 -0.863147 O -3.885255 -2.686744 -1.605658 O -2.624852 -3.257989 -1.882817 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_35_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_35_TS.log C 1.274400 0.340403 -0.319630 C -0.143015 -1.248541 -1.291473 C -0.336379 -1.922089 -0.027428 C 0.305707 -1.370076 1.052702 H 0.217408 -1.790525 2.046773 N 1.092648 -0.277700 0.935601 N 0.640738 -0.170356 -1.401421 O 2.019278 1.342887 -0.382384 C -1.249738 -3.086291 0.121641 H -2.430557 -2.625933 -0.189430 N -0.751355 -1.680897 -2.407974 H -0.606359 -1.179183 -3.273626 H -1.336647 -2.504078 -2.411441 C 1.790702 0.284719 2.099494 H 2.869880 0.243821 1.939910 H 1.489918 1.323994 2.243233 H 1.525581 -0.300158 2.979412 O -1.055135 -4.140297 -0.768089 H -0.110348 -4.239407 -0.976275 O -1.393992 -3.606113 1.410394 H -1.818695 -2.948256 1.986497 C -4.293186 -3.552500 -2.173239 H -3.271984 -3.826370 -2.454236 H -4.972836 -4.387559 -2.364052 H -4.620318 -2.662599 -2.719230 O -4.375730 -3.325958 -0.756049 O -3.594982 -2.199907 -0.424556 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_42_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_42_TS.log C 1.203389 0.362150 -0.246935 C 0.190617 -1.357196 -1.468652 C -0.273473 -2.006488 -0.264485 C 0.029291 -1.375028 0.915475 H -0.291999 -1.773637 1.869590 N 0.747633 -0.230793 0.949878 N 0.905347 -0.227967 -1.429139 O 1.868013 1.418278 -0.166746 C -1.137188 -3.214631 -0.292991 H -2.236703 -2.826266 -0.887469 N -0.099377 -1.860607 -2.680796 H 0.258603 -1.395121 -3.504025 H -0.551005 -2.758183 -2.786148 C 1.079261 0.423306 2.222945 H 2.162938 0.460272 2.349893 H 0.684489 1.440795 2.227791 H 0.632433 -0.147882 3.035937 O -0.677309 -4.286819 -1.057666 H 0.292727 -4.340537 -1.012714 O -1.579886 -3.683043 0.945166 H -2.267981 -3.088968 1.294639 C -4.787259 -3.893728 -0.087362 H -4.019936 -4.673069 -0.083042 H -5.366030 -3.924553 0.839742 H -5.446848 -4.003317 -0.953366 O -4.171707 -2.593214 -0.095427 O -3.385879 -2.467181 -1.261942 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_48_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_48_TS.log C 0.850564 0.400360 -0.299490 C -1.226871 -0.626386 -0.001148 C -0.616121 -1.894560 0.287836 C 0.749615 -1.945161 0.187530 H 1.303082 -2.859406 0.358512 N 1.479000 -0.846598 -0.115363 N -0.505001 0.464492 -0.254907 O 1.565816 1.401743 -0.517047 C -1.412560 -3.089996 0.691430 H -2.291322 -3.293655 -0.237547 N -2.579774 -0.490581 0.019477 H -3.151643 -1.292258 -0.226130 H -2.939072 0.398834 -0.307662 C 2.944379 -0.907428 -0.208964 H 3.260536 -1.940617 -0.070812 H 3.264374 -0.552734 -1.190190 H 3.391592 -0.277290 0.562275 O -0.638072 -4.232778 0.746161 H -1.180157 -4.964270 1.086349 O -2.161186 -2.972783 1.875201 H -2.661128 -2.138844 1.881565 C -2.402825 -2.529609 -3.020578 H -3.379049 -2.053409 -3.151138 H -1.714768 -1.863736 -2.492574 H -1.983316 -2.809207 -3.990869 O -2.544697 -3.771707 -2.310391 O -3.207886 -3.538571 -1.087482 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_78_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_78_TS.log C 1.345928 0.283684 0.076080 C 0.043058 -1.185694 1.353017 C -0.604202 -1.707144 0.173333 C -0.206151 -1.174232 -1.021385 H -0.632455 -1.507830 -1.960570 N 0.739190 -0.207163 -1.096756 N 0.971580 -0.225969 1.274307 O 2.212316 1.180619 -0.032922 C -1.602264 -2.832619 0.199676 H -2.257918 -2.772597 -0.938053 N -0.249427 -1.664772 2.574872 H -1.028968 -2.293429 2.711457 H 0.183756 -1.238688 3.383160 C 1.153690 0.360848 -2.386964 H 0.590902 -0.125878 -3.182578 H 0.954503 1.434070 -2.400386 H 2.221906 0.194448 -2.538148 O -1.065076 -4.116058 0.247190 H -0.289461 -4.151372 -0.336385 O -2.551582 -2.791682 1.216632 H -3.017848 -1.940147 1.183157 C -3.846928 -4.940743 -1.801431 H -3.714672 -5.966680 -2.155986 H -3.763129 -4.903065 -0.711301 H -4.814177 -4.546627 -2.128387 O -2.775622 -4.198423 -2.408370 O -2.882214 -2.842404 -2.021946 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_52_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_52_TS.log C 0.809158 0.336189 -0.333786 C -0.541092 -0.996127 1.043138 C -0.593754 -2.044639 0.052939 C 0.107058 -1.819286 -1.102172 H 0.133358 -2.554229 -1.897391 N 0.801484 -0.678287 -1.312403 N 0.134955 0.138639 0.823293 O 1.445236 1.386743 -0.574603 C -1.312642 -3.353054 0.220989 H -1.725994 -3.665041 -0.978735 N -1.145844 -1.128911 2.235791 H -1.107746 -0.362103 2.893404 H -1.740350 -1.922934 2.429794 C 1.540457 -0.450143 -2.561426 H 1.140911 0.427571 -3.072972 H 2.596531 -0.284403 -2.340752 H 1.432419 -1.326818 -3.199026 O -2.457990 -3.337076 1.013866 H -3.116156 -2.751414 0.603467 O -0.551694 -4.424890 0.686642 H 0.360279 -4.329578 0.367240 C -3.395553 -2.010898 -2.481765 H -3.394296 -1.152368 -3.158970 H -4.309850 -2.598224 -2.609907 H -3.296568 -1.670658 -1.445245 O -2.246493 -2.783300 -2.861939 O -2.215434 -3.975249 -2.103821 charge=0 mult=2 mol=1m5dhmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3OO_77_TS.log 27 Optimized geometry from 1m5dhmC_r_CH3OO_77_TS.log C 0.911278 0.362592 -0.420957 C -1.174826 -0.602122 0.001003 C -0.584984 -1.885676 0.264841 C 0.770483 -1.976442 0.085095 H 1.305557 -2.906455 0.226859 N 1.513046 -0.901447 -0.265723 N -0.436901 0.466211 -0.299602 O 1.641521 1.341977 -0.684412 C -1.391189 -3.061273 0.706250 H -2.313983 -3.242668 -0.183273 N -2.519290 -0.427014 0.091947 H -2.873469 0.468742 -0.222798 H -3.128966 -1.215212 -0.097898 C 2.967815 -1.007451 -0.445859 H 3.239111 -0.669736 -1.447595 H 3.479012 -0.385790 0.291771 H 3.260494 -2.048795 -0.317427 O -0.642452 -4.222492 0.724407 H -1.184392 -4.939937 1.093434 O -2.080642 -2.930615 1.924037 H -2.559682 -2.085460 1.957961 C -2.483268 -2.495324 -2.962362 H -2.098052 -2.788635 -3.942783 H -3.451394 -1.996945 -3.067692 H -1.764939 -1.844045 -2.457012 O -2.634230 -3.731136 -2.243058 O -3.259572 -3.478474 -1.004506 charge=0 mult=2 mol=1m5dhmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3O_32_TS.log 26 Optimized geometry from 1m5dhmC_r_CH3O_32_TS.log C 1.238049 -0.071546 -0.901856 C -0.060878 -2.006510 -0.692361 C -0.562071 -1.591980 0.596752 C -0.132775 -0.368718 1.042204 H -0.487131 0.048864 1.975797 N 0.750297 0.378872 0.343633 N 0.809994 -1.261893 -1.383317 O 2.051683 0.653947 -1.515458 C -1.634763 -2.329292 1.326001 H -2.633945 -2.190512 0.684761 N -0.474886 -3.153545 -1.256471 H -1.016231 -3.821819 -0.724994 H -0.078617 -3.432361 -2.144055 C 1.217151 1.676946 0.849278 H 0.956258 2.465371 0.140934 H 0.738062 1.870788 1.808529 H 2.301038 1.656061 0.977076 O -1.350102 -3.703636 1.392128 H -2.130481 -4.160182 1.748458 O -1.990258 -1.789503 2.570939 H -1.271950 -1.957541 3.205396 O -3.793396 -1.806971 -0.046777 C -3.452979 -0.556559 -0.600894 H -3.213509 0.189428 0.170492 H -2.628954 -0.626952 -1.324633 H -4.346623 -0.201516 -1.140680 charge=0 mult=2 mol=1m5dhmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3O_39_TS.log 26 Optimized geometry from 1m5dhmC_r_CH3O_39_TS.log C 1.212423 -0.018820 -1.075227 C -0.144577 -1.906736 -0.803632 C -0.443213 -1.558348 0.564872 C 0.107730 -0.388154 1.019417 H -0.088111 -0.019496 2.017640 N 0.924185 0.366646 0.250235 N 0.661716 -1.154532 -1.562468 O 1.970263 0.711107 -1.752725 C -1.436465 -2.303259 1.390263 H -2.500457 -2.084375 0.929290 N -0.689537 -2.992455 -1.379092 H -0.423645 -3.224742 -2.326696 H -1.177677 -3.678028 -0.818947 C 1.517822 1.609261 0.762010 H 2.606761 1.536864 0.738163 H 1.202385 2.451673 0.143602 H 1.182085 1.759805 1.787393 O -1.228551 -3.695625 1.303643 H -2.016128 -4.151868 1.642536 O -1.448623 -1.832030 2.711690 H -2.256348 -2.149444 3.145953 O -3.758293 -1.569272 0.362972 C -3.393586 -0.313255 -0.157183 H -2.971489 0.349196 0.612559 H -2.702312 -0.393618 -1.007720 H -4.324407 0.154706 -0.520898 charge=0 mult=2 mol=1m5dhmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3O_TS0.log 26 Optimized geometry from 1m5dhmC_r_CH3O_TS0.log C 2.651066 0.753200 -0.211282 C 0.541709 -0.172229 -0.626834 C 0.510546 -0.809910 0.667251 C 1.623711 -0.637718 1.447988 H 1.715749 -1.108299 2.417738 N 2.665488 0.127364 1.052099 N 1.578482 0.578797 -1.017887 O 3.638683 1.448950 -0.537919 C -0.570441 -1.750851 1.077859 H -0.461890 -2.716661 0.408517 N -0.465099 -0.333472 -1.502945 H -0.428239 0.162692 -2.383331 H -1.334908 -0.757310 -1.209531 C 3.840329 0.315405 1.913351 H 4.731875 -0.068170 1.413544 H 3.978298 1.377446 2.124192 H 3.679397 -0.225110 2.845568 O -0.411948 -2.146959 2.414702 H -0.945924 -2.942246 2.569845 O -1.844291 -1.206375 0.812944 H -2.509965 -1.907775 0.906017 O -0.086631 -3.913037 -0.362071 C 1.301847 -3.769439 -0.542540 H 1.840454 -3.696034 0.413415 H 1.646255 -4.689287 -1.045546 H 1.557343 -2.917317 -1.187750 charge=0 mult=2 mol=1m5dhmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3O_18_TS.log 26 Optimized geometry from 1m5dhmC_r_CH3O_18_TS.log C 0.992826 0.419813 -0.799108 C -1.070134 0.233031 0.289934 C -0.729302 -1.065772 0.822173 C 0.492270 -1.564815 0.448936 H 0.818744 -2.549542 0.758865 N 1.349382 -0.860039 -0.322242 N -0.218988 0.927174 -0.474425 O 1.817245 1.037243 -1.509040 C -1.699973 -1.923393 1.562932 H -2.507610 -2.289843 0.760578 N -2.272347 0.783176 0.528629 H -2.465878 1.708554 0.170023 H -2.896884 0.373936 1.210464 C 2.662903 -1.402810 -0.693917 H 3.452772 -0.748278 -0.320594 H 2.769688 -2.394024 -0.254803 H 2.740228 -1.471128 -1.780610 O -1.177818 -3.128870 2.054905 H -0.564467 -2.930668 2.784267 O -2.377406 -1.185873 2.549341 H -3.096313 -1.734640 2.905561 O -3.306743 -2.790485 -0.303395 C -2.470398 -2.697520 -1.434254 H -1.544937 -3.279453 -1.316304 H -3.033032 -3.136113 -2.275097 H -2.229356 -1.657736 -1.695814 charge=0 mult=2 mol=1m5dhmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3O_19_TS.log 26 Optimized geometry from 1m5dhmC_r_CH3O_19_TS.log C 1.249818 -0.075628 -0.966954 C -0.047510 -1.996185 -0.644187 C -0.527939 -1.519042 0.631400 C -0.096763 -0.272606 1.006233 H -0.436536 0.192525 1.922869 N 0.772002 0.440917 0.256121 N 0.814619 -1.287793 -1.382812 O 2.060812 0.614237 -1.623722 C -1.583063 -2.220194 1.419780 H -2.601582 -2.095498 0.804367 N -0.471983 -3.167598 -1.147352 H -1.003348 -3.809167 -0.574302 H -0.083941 -3.491416 -2.023352 C 1.239530 1.765728 0.685927 H 2.320564 1.746945 0.837558 H 0.998680 2.507149 -0.077705 H 0.741128 2.024480 1.619513 O -1.308611 -3.594214 1.526115 H -2.080573 -4.028823 1.925581 O -1.893140 -1.633868 2.655821 H -1.139953 -1.755817 3.259927 O -3.772282 -1.742751 0.079596 C -3.432342 -0.536568 -0.565455 H -3.163103 0.255805 0.147708 H -2.629062 -0.665599 -1.304235 H -4.335944 -0.206101 -1.104284 charge=0 mult=2 mol=1m5dhmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3O_38_TS.log 26 Optimized geometry from 1m5dhmC_r_CH3O_38_TS.log C 0.982053 0.498255 -0.830625 C -1.080150 0.266351 0.252205 C -0.685519 -0.988821 0.845647 C 0.562812 -1.444919 0.508809 H 0.934741 -2.395074 0.868686 N 1.394180 -0.736712 -0.288092 N -0.254856 0.962537 -0.538860 O 1.782403 1.118678 -1.565863 C -1.628393 -1.853506 1.611010 H -2.407372 -2.282929 0.835595 N -2.309527 0.771898 0.452656 H -2.913787 0.375198 1.159868 H -2.533035 1.676021 0.059000 C 2.735225 -1.234296 -0.622846 H 3.490045 -0.525393 -0.277452 H 2.883488 -2.196023 -0.132915 H 2.826077 -1.353959 -1.704096 O -0.962283 -2.948859 2.181225 H -1.622483 -3.615822 2.428473 O -2.358518 -1.102318 2.555586 H -3.104272 -1.637492 2.874167 O -3.177827 -2.882305 -0.267833 C -2.295168 -2.811315 -1.362101 H -2.796169 -3.326394 -2.199566 H -2.093963 -1.777146 -1.674656 H -1.350009 -3.339536 -1.169226 charge=0 mult=2 mol=1m5dhmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3O_34_TS.log 26 Optimized geometry from 1m5dhmC_r_CH3O_34_TS.log C 1.256838 -0.118345 -0.945629 C -0.890806 0.336934 -0.134809 C -0.849726 -0.798493 0.756876 C 0.282268 -1.569593 0.693367 H 0.388591 -2.468078 1.287631 N 1.321311 -1.253793 -0.110336 N 0.140101 0.646350 -0.930074 O 2.241848 0.136522 -1.673356 C -2.023677 -1.254166 1.557271 H -2.808323 -1.705443 0.777302 N -1.983810 1.114664 -0.212887 H -2.731813 1.017103 0.460443 H -1.965732 1.922507 -0.820863 C 2.533220 -2.083336 -0.150224 H 3.400654 -1.484912 0.134295 H 2.413446 -2.911247 0.547934 H 2.682561 -2.470889 -1.159747 O -1.777142 -2.340566 2.410318 H -1.201924 -2.046022 3.138103 O -2.638422 -0.177360 2.218202 H -3.461814 -0.498283 2.622706 O -3.570415 -2.389395 -0.213140 C -2.613419 -2.779469 -1.171330 H -3.159808 -3.342879 -1.946026 H -2.132227 -1.919839 -1.658745 H -1.849779 -3.448919 -0.749975 charge=0 mult=2 mol=1m5dhmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3O_7_TS.log 26 Optimized geometry from 1m5dhmC_r_CH3O_7_TS.log C 1.266954 -0.138434 -0.963074 C -0.173559 -1.967964 -0.724696 C -0.557486 -1.557380 0.605366 C -0.000920 -0.386696 1.055648 H -0.256042 0.029004 2.021539 N 0.896039 0.308953 0.322726 N 0.713739 -1.273947 -1.447807 O 2.098144 0.539137 -1.607453 C -1.629887 -2.243464 1.382328 H -2.665826 -1.973369 0.843053 N -0.711347 -3.058302 -1.296536 H -0.393302 -3.334052 -2.215950 H -1.290361 -3.688471 -0.757546 C 1.497553 1.548580 0.832387 H 2.583263 1.443533 0.871243 H 1.242555 2.381737 0.174680 H 1.110939 1.736981 1.833317 O -1.621492 -3.651893 1.325805 H -0.782354 -3.977110 1.697264 O -1.685438 -1.757594 2.693402 H -2.453989 -2.159075 3.130342 O -3.821444 -1.477955 0.195785 C -3.394237 -0.248815 -0.346103 H -4.288840 0.228888 -0.778765 H -2.996883 0.429118 0.423267 H -2.656966 -0.376747 -1.150892 charge=0 mult=2 mol=1m5dhmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3O_6_TS.log 26 Optimized geometry from 1m5dhmC_r_CH3O_6_TS.log C 0.970123 0.488964 -0.714777 C -1.136155 0.220821 0.271323 C -0.767968 -1.057562 0.832270 C 0.490461 -1.508131 0.521044 H 0.844908 -2.474437 0.855076 N 1.353953 -0.773777 -0.214554 N -0.275414 0.946985 -0.452296 O 1.802716 1.136839 -1.387386 C -1.742648 -1.944643 1.531396 H -2.471766 -2.379781 0.687447 N -2.370927 0.722245 0.441103 H -3.019159 0.280931 1.079893 H -2.582235 1.636804 0.065303 C 2.703617 -1.266597 -0.521516 H 3.449596 -0.582359 -0.112930 H 2.825702 -2.252952 -0.075292 H 2.835003 -1.333068 -1.603138 O -1.089236 -3.023561 2.137585 H -1.765585 -3.623886 2.491275 O -2.644868 -1.300688 2.402229 H -2.141233 -0.884569 3.123886 O -3.186565 -2.920973 -0.410981 C -2.275623 -2.811826 -1.481178 H -1.328919 -3.332409 -1.275722 H -2.747421 -3.310350 -2.344122 H -2.077690 -1.767535 -1.760432 charge=0 mult=2 mol=1m5dhmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3O_9_TS.log 26 Optimized geometry from 1m5dhmC_r_CH3O_9_TS.log C 1.216002 0.006686 -0.944883 C -0.207861 -1.848422 -0.897286 C -0.486828 -1.662003 0.505263 C 0.122677 -0.592472 1.103246 H -0.042317 -0.354643 2.146652 N 0.963957 0.222437 0.425451 N 0.616161 -1.035154 -1.567979 O 1.992112 0.791632 -1.534489 C -1.503610 -2.482744 1.236465 H -2.539564 -2.274321 0.722669 N -0.789929 -2.843968 -1.588830 H -1.299106 -3.576980 -1.114897 H -0.544724 -2.971498 -2.561562 C 1.627618 1.353802 1.086770 H 1.345194 2.287020 0.595885 H 1.317593 1.379124 2.130761 H 2.711003 1.233500 1.027568 O -1.215370 -3.847997 1.116915 H -1.966574 -4.353076 1.470281 O -1.655805 -2.157884 2.597563 H -2.208641 -1.362373 2.672765 O -3.811553 -1.706205 0.186079 C -3.493932 -0.353848 -0.035588 H -2.727470 -0.223718 -0.812677 H -4.419664 0.128043 -0.394531 H -3.190311 0.160807 0.888102 charge=0 mult=2 mol=1m5dhmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3O_5_TS.log 26 Optimized geometry from 1m5dhmC_r_CH3O_5_TS.log C 1.188693 0.041834 -0.995840 C -0.188575 -1.844365 -0.868974 C -0.440964 -1.628064 0.534382 C 0.155259 -0.529071 1.091006 H 0.005277 -0.267402 2.130873 N 0.962629 0.286678 0.374225 N 0.601171 -1.030019 -1.578309 O 1.931270 0.829930 -1.623259 C -1.427477 -2.448227 1.306348 H -2.477664 -2.265536 0.810208 N -0.762739 -2.870149 -1.521833 H -0.536706 -3.017176 -2.496457 H -1.245104 -3.601091 -1.017530 C 1.612455 1.450530 0.991639 H 2.696556 1.359469 0.901957 H 1.288714 2.364657 0.490400 H 1.333290 1.489230 2.044071 O -1.120291 -3.811154 1.209829 H -1.856352 -4.320559 1.587792 O -1.555614 -2.095246 2.662789 H -2.130891 -1.315439 2.733161 O -3.762951 -1.721895 0.284222 C -3.464846 -0.371156 0.027736 H -2.712495 -0.249414 -0.764329 H -4.401637 0.092056 -0.327048 H -3.152615 0.167342 0.934783 charge=0 mult=2 mol=1m5dhmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3O_13_TS.log 26 Optimized geometry from 1m5dhmC_r_CH3O_13_TS.log C 1.119755 0.206879 -0.837715 C -0.311934 -1.636864 -0.978888 C -0.519022 -1.649807 0.448178 C 0.127851 -0.675552 1.159324 H 0.015686 -0.584054 2.232534 N 0.943234 0.223998 0.561077 N 0.481984 -0.736803 -1.569677 O 1.867261 1.069512 -1.350969 C -1.509734 -2.560678 1.103874 H -2.567303 -2.263309 0.683779 N -0.935697 -2.525807 -1.772547 H -1.410201 -3.325430 -1.375988 H -0.728556 -2.523911 -2.762394 C 1.647973 1.250889 1.339881 H 2.724731 1.154602 1.189172 H 1.330229 2.244356 1.017233 H 1.411896 1.113531 2.394359 O -1.255932 -3.895145 0.763669 H -2.002233 -4.437929 1.067901 O -1.582097 -2.445211 2.504450 H -2.106472 -1.659590 2.732469 O -3.844952 -1.586841 0.315705 C -3.505890 -0.221651 0.345773 H -2.772360 0.046228 -0.427873 H -4.435271 0.334394 0.133598 H -3.148110 0.097450 1.336181 charge=0 mult=2 mol=1m5dhmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3O_27_TS.log 26 Optimized geometry from 1m5dhmC_r_CH3O_27_TS.log C 0.946317 0.323387 -0.722570 C -1.227208 0.106295 0.113359 C -0.865622 -1.050863 0.894187 C 0.434509 -1.465386 0.789566 H 0.796205 -2.339161 1.317097 N 1.336081 -0.807144 0.024575 N -0.336787 0.749689 -0.650491 O 1.809650 0.893370 -1.426719 C -1.876547 -1.859560 1.646565 H -2.615360 -2.303482 0.846413 N -2.489671 0.568650 0.112388 H -2.705252 1.402401 -0.417490 H -3.169316 0.221138 0.774493 C 2.733333 -1.252394 -0.063317 H 2.979483 -1.495943 -1.098509 H 3.397294 -0.458384 0.283696 H 2.859705 -2.135502 0.561945 O -1.347347 -2.951428 2.359917 H -1.186824 -3.685353 1.743984 O -2.607040 -1.047509 2.523223 H -3.345829 -1.566637 2.882947 O -3.297610 -3.012810 -0.275358 C -2.282120 -3.168164 -1.236647 H -2.727276 -3.740090 -2.068986 H -1.933953 -2.207030 -1.640294 H -1.430733 -3.750695 -0.854480 charge=0 mult=2 mol=1m5dhmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3O_37_TS.log 26 Optimized geometry from 1m5dhmC_r_CH3O_37_TS.log C 0.804703 0.486039 -0.549860 C -1.108340 0.350232 0.791564 C -0.774735 -0.987836 1.220452 C 0.355937 -1.530385 0.665654 H 0.662602 -2.544792 0.886219 N 1.143287 -0.834191 -0.183755 N -0.324997 1.037364 -0.048018 O 1.567383 1.096718 -1.330826 C -1.686455 -1.831562 2.047031 H -2.606829 -2.122268 1.342577 N -2.238447 0.946677 1.207423 H -2.786645 0.539743 1.953379 H -2.418698 1.900635 0.924421 C 2.359034 -1.428277 -0.756539 H 2.448718 -2.453856 -0.399735 H 2.293196 -1.422400 -1.845991 H 3.234174 -0.852824 -0.448689 O -1.169994 -3.083258 2.415301 H -0.463752 -2.950919 3.071911 O -2.191916 -1.112538 3.143669 H -2.887336 -1.646076 3.563772 O -3.551124 -2.553908 0.368041 C -2.855095 -2.448343 -0.852830 H -2.593224 -1.409805 -1.099288 H -1.954475 -3.078634 -0.874900 H -3.539299 -2.818279 -1.634579 charge=0 mult=2 mol=1m5dhmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3O_20_TS.log 26 Optimized geometry from 1m5dhmC_r_CH3O_20_TS.log C 0.947858 0.380176 -0.838598 C -1.194980 0.165757 0.074282 C -0.808222 -0.993891 0.838606 C 0.487124 -1.409088 0.688847 H 0.865661 -2.283566 1.203086 N 1.362496 -0.751188 -0.106248 N -0.331140 0.808686 -0.719881 O 1.786032 0.949102 -1.573412 C -1.792188 -1.800413 1.628169 H -2.570406 -2.231202 0.860369 N -2.455537 0.631282 0.120393 H -3.112072 0.284197 0.805501 H -2.688173 1.466676 -0.399591 C 2.754884 -1.199521 -0.244247 H 3.432543 -0.405661 0.075389 H 2.902749 -2.080989 0.378710 H 2.962014 -1.446765 -1.287136 O -1.240595 -2.903482 2.306537 H -1.104499 -3.628472 1.674088 O -2.474178 -0.989973 2.544518 H -3.200074 -1.506213 2.933427 O -3.293813 -2.947526 -0.232410 C -2.306357 -3.115196 -1.220132 H -1.444769 -3.694119 -0.855524 H -2.775235 -3.696905 -2.032451 H -1.969456 -2.159272 -1.645091 charge=0 mult=2 mol=1m5dhmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3O_4_TS.log 26 Optimized geometry from 1m5dhmC_r_CH3O_4_TS.log C 1.000870 0.426169 -0.827397 C -1.075047 0.278749 0.239691 C -0.712929 -0.959502 0.883615 C 0.534177 -1.445042 0.597074 H 0.887127 -2.381214 1.011040 N 1.389955 -0.783523 -0.215886 N -0.231532 0.926076 -0.572501 O 1.817968 0.995003 -1.585696 C -1.694303 -1.767329 1.674370 H -2.549994 -2.076573 0.929331 N -2.294280 0.816479 0.420002 H -2.505504 1.704881 -0.014095 H -2.917590 0.460083 1.131114 C 2.729655 -1.311555 -0.506063 H 3.487276 -0.589000 -0.197306 H 2.866523 -2.242561 0.042904 H 2.830100 -1.498011 -1.577098 O -1.179176 -2.961892 2.212033 H -1.138509 -3.634921 1.511609 O -2.255985 -1.001500 2.703382 H -2.998443 -1.497985 3.086790 O -3.379400 -2.654975 -0.168999 C -2.456061 -2.825837 -1.216687 H -1.619404 -3.480997 -0.931841 H -3.002743 -3.325545 -2.034793 H -2.074962 -1.869826 -1.602385 charge=0 mult=2 mol=1m5dhmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3O_25_TS.log 26 Optimized geometry from 1m5dhmC_r_CH3O_25_TS.log C 1.468661 0.437847 -0.420391 C -0.115501 0.139914 1.277354 C -0.670698 -1.014898 0.618795 C -0.085957 -1.380294 -0.560365 H -0.431413 -2.238020 -1.125762 N 0.956618 -0.692276 -1.085912 N 0.912450 0.818911 0.754739 O 2.429183 1.049242 -0.941601 C -1.865409 -1.768959 1.131384 H -1.912409 -2.807699 0.542751 N -0.629031 0.588370 2.437082 H -0.178630 1.363833 2.904305 H -1.308413 0.038941 2.945052 C 1.580652 -1.100752 -2.351061 H 2.633227 -1.339498 -2.186454 H 1.059841 -1.979766 -2.728744 H 1.508398 -0.290485 -3.078936 O -1.833421 -2.076110 2.506027 H -1.048723 -2.619408 2.690782 O -3.039446 -1.062258 0.865609 H -3.795146 -1.570598 1.207484 O -2.149883 -3.974383 -0.229077 C -3.095915 -3.589297 -1.200811 H -3.333025 -4.498008 -1.778370 H -4.032025 -3.230207 -0.750493 H -2.699570 -2.837478 -1.897240 charge=0 mult=2 mol=1m5dhmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3O_15_TS.log 26 Optimized geometry from 1m5dhmC_r_CH3O_15_TS.log C 1.370560 0.453598 -0.664243 C -0.358335 -1.111885 -0.848484 C -0.338173 -1.374660 0.568176 C 0.568898 -0.660441 1.301466 H 0.652604 -0.778609 2.374659 N 1.412540 0.229216 0.726152 N 0.475926 -0.232069 -1.414881 O 2.168701 1.283652 -1.155520 C -1.310715 -2.306870 1.224810 H -2.390556 -1.880448 1.028441 N -1.236316 -1.733930 -1.654889 H -1.812625 -2.493082 -1.320534 H -1.204165 -1.549139 -2.648399 C 2.388913 0.981031 1.525816 H 2.215727 2.052380 1.408607 H 2.271682 0.703065 2.572585 H 3.401790 0.745157 1.193571 O -1.226781 -3.579076 0.645464 H -1.947281 -4.130317 0.995830 O -1.163473 -2.430094 2.618610 H -1.537713 -1.646141 3.053231 O -3.819965 -1.528656 0.833629 C -4.427070 -2.654840 0.248683 H -4.315842 -3.556859 0.868260 H -5.506326 -2.429487 0.192837 H -4.070309 -2.846196 -0.772903 charge=0 mult=2 mol=1m5dhmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3O_29_TS.log 26 Optimized geometry from 1m5dhmC_r_CH3O_29_TS.log C 1.519088 0.434986 -0.688304 C -0.252230 -1.047379 -1.065838 C -0.419598 -1.286149 0.347139 C 0.412232 -0.582108 1.179313 H 0.343096 -0.666155 2.256082 N 1.364999 0.250820 0.701564 N 0.692626 -0.223545 -1.533998 O 2.420011 1.206586 -1.086654 C -1.508620 -2.150547 0.888975 H -2.541054 -1.577562 0.694045 N -1.062259 -1.630676 -1.967138 H -0.879613 -1.484440 -2.950985 H -1.686075 -2.375427 -1.686493 C 2.263453 0.982099 1.605391 H 2.007938 0.729986 2.633946 H 3.299074 0.701370 1.404677 H 2.148747 2.056513 1.450214 O -1.707975 -3.366995 0.205121 H -0.886803 -3.887887 0.243821 O -1.367440 -2.329043 2.269210 H -2.132854 -2.835899 2.587029 O -3.867892 -1.111892 0.577714 C -4.701921 -2.143341 1.056380 H -5.724087 -1.730570 1.075856 H -4.703171 -3.022137 0.397745 H -4.447562 -2.439954 2.084465 charge=0 mult=2 mol=1m5dhmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3O_24_TS.log 26 Optimized geometry from 1m5dhmC_r_CH3O_24_TS.log C 1.336920 0.459614 -0.510564 C -0.493275 0.350369 0.944978 C -0.652719 -1.062122 0.710518 C 0.225605 -1.634580 -0.164790 H 0.181176 -2.690390 -0.405637 N 1.198492 -0.916114 -0.775708 N 0.473872 1.055952 0.347140 O 2.255985 1.085406 -1.086243 C -1.689434 -1.901318 1.402831 H -1.727097 -2.959223 0.849898 N -1.303750 1.005465 1.795229 H -1.201034 2.005991 1.898498 H -2.126763 0.557375 2.173299 C 2.130549 -1.544330 -1.720999 H 2.046104 -1.066271 -2.698793 H 3.154900 -1.437693 -1.359060 H 1.879582 -2.601046 -1.806457 O -1.336528 -2.124426 2.736086 H -2.045893 -2.632625 3.166391 O -2.994375 -1.370839 1.373447 H -3.274651 -1.261412 0.448638 O -1.906541 -4.167843 0.123476 C -2.561762 -3.793438 -1.067616 H -1.938572 -3.148079 -1.702580 H -2.757469 -4.726952 -1.620218 H -3.531567 -3.312229 -0.875282 charge=0 mult=2 mol=1m5dhmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3O_41_TS.log 26 Optimized geometry from 1m5dhmC_r_CH3O_41_TS.log C 1.438839 0.276415 -0.312403 C 0.174429 -0.407435 1.535851 C -0.817333 -1.018176 0.687081 C -0.596827 -0.938422 -0.658223 H -1.288665 -1.369018 -1.372672 N 0.492982 -0.316723 -1.170252 N 1.248008 0.208419 1.027805 O 2.430536 0.844216 -0.823936 C -2.066599 -1.678764 1.214028 H -2.563429 -2.260106 0.303620 N 0.040831 -0.420999 2.874103 H -0.673924 -0.982352 3.315824 H 0.783972 -0.040590 3.444469 C 0.722403 -0.246408 -2.619325 H 0.755218 0.796449 -2.940368 H 1.671099 -0.725985 -2.867814 H -0.092076 -0.761351 -3.127658 O -1.851135 -2.599804 2.248184 H -1.206844 -3.263219 1.951044 O -3.020778 -0.792547 1.735826 H -3.131607 -0.055252 1.114167 O -3.073159 -3.134866 -0.722720 C -2.169489 -4.215166 -0.776193 H -2.582780 -4.928917 -1.507884 H -1.172961 -3.910021 -1.125361 H -2.089587 -4.738766 0.187445 charge=0 mult=2 mol=1m5dhmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3O_2_TS.log 26 Optimized geometry from 1m5dhmC_r_CH3O_2_TS.log C 1.005952 0.421197 -0.683549 C -1.127080 0.218857 0.254553 C -0.792302 -1.043311 0.869943 C 0.473988 -1.510724 0.632943 H 0.812302 -2.459162 1.031178 N 1.368070 -0.813383 -0.102938 N -0.243197 0.902437 -0.481084 O 1.862051 1.026368 -1.365677 C -1.808150 -1.866798 1.597876 H -2.656089 -2.143280 0.800278 N -2.355387 0.746957 0.390010 H -2.553474 1.642924 -0.034581 H -3.036333 0.341167 1.016507 C 2.729085 -1.317888 -0.331322 H 3.457885 -0.605736 0.060050 H 2.839471 -2.273941 0.179358 H 2.898964 -1.450504 -1.401478 O -1.329298 -3.085986 2.106948 H -1.198602 -3.714058 1.376501 O -2.496768 -1.190469 2.613880 H -1.881106 -0.617477 3.100751 O -3.466239 -2.623565 -0.265645 C -2.546299 -2.810877 -1.316891 H -1.744673 -3.514673 -1.047979 H -3.112335 -3.254762 -2.152352 H -2.113366 -1.864106 -1.669409 charge=0 mult=2 mol=1m5dhmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3O_33_TS.log 26 Optimized geometry from 1m5dhmC_r_CH3O_33_TS.log C 1.348476 0.622062 -0.461453 C -0.842757 -0.206323 -0.391413 C -0.476225 -1.225365 0.557057 C 0.845432 -1.277251 0.907338 H 1.220420 -2.016813 1.603870 N 1.754947 -0.404521 0.412111 N 0.053222 0.676703 -0.850858 O 2.209037 1.441773 -0.856721 C -1.467550 -2.144597 1.224006 H -2.312460 -2.430759 0.437852 N -2.108014 -0.084670 -0.844744 H -2.269554 0.581863 -1.588722 H -2.769313 -0.853835 -0.749892 C 3.170017 -0.473491 0.800414 H 3.791808 -0.582602 -0.089951 H 3.456527 0.439758 1.325821 H 3.312237 -1.333694 1.453782 O -0.847245 -3.319644 1.634715 H -1.478165 -3.829376 2.169757 O -2.134600 -1.583071 2.334790 H -2.632099 -0.794963 2.059193 O -3.497741 -2.639890 -0.372186 C -4.591685 -2.511716 0.507337 H -4.567407 -3.259534 1.311163 H -4.672128 -1.499606 0.927746 H -5.494998 -2.697208 -0.097680 charge=0 mult=2 mol=1m5dhmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3O_30_TS.log 26 Optimized geometry from 1m5dhmC_r_CH3O_30_TS.log C 1.336550 0.519147 -0.451458 C -0.879077 -0.244218 -0.432062 C -0.573472 -1.245675 0.556836 C 0.732265 -1.318707 0.959362 H 1.059179 -2.048591 1.689979 N 1.681321 -0.483469 0.476056 N 0.057819 0.596773 -0.889062 O 2.235246 1.296912 -0.845419 C -1.607459 -2.139858 1.205406 H -2.414878 -2.420377 0.394140 N -2.126150 -0.097072 -0.924101 H -2.819237 -0.835759 -0.817054 H -2.248259 0.552224 -1.690452 C 3.078388 -0.575346 0.920291 H 3.728599 -0.750390 0.061162 H 3.374759 0.355195 1.408288 H 3.167781 -1.403436 1.622703 O -1.092880 -3.334023 1.722195 H -0.721789 -3.858951 0.994280 O -2.286466 -1.556409 2.287196 H -2.500969 -0.632289 2.081742 O -3.622025 -2.605152 -0.444858 C -4.707718 -2.443445 0.436504 H -4.745828 -1.434144 0.869060 H -5.619050 -2.581903 -0.170239 H -4.715572 -3.202265 1.230430 charge=0 mult=2 mol=1m5dhmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5dhmC_r_CH3O_31_TS.log 26 Optimized geometry from 1m5dhmC_r_CH3O_31_TS.log C 1.440813 0.247847 -0.649992 C -0.684265 -0.732721 -0.771719 C -0.573228 -1.247458 0.568833 C 0.568814 -0.922593 1.248545 H 0.733233 -1.250880 2.267669 N 1.554533 -0.183912 0.686045 N 0.307159 -0.030623 -1.335579 O 2.394027 0.887435 -1.150460 C -1.594523 -2.159860 1.213655 H -2.664999 -1.820334 0.863500 N -1.783225 -0.952003 -1.521593 H -2.656213 -1.253807 -1.090910 H -1.838327 -0.479735 -2.414760 C 2.775948 0.154330 1.428828 H 2.897415 1.238535 1.465211 H 2.689863 -0.238714 2.441179 H 3.645051 -0.285365 0.935668 O -1.457015 -3.518337 0.882612 H -1.329872 -3.615312 -0.075005 O -1.575310 -2.144722 2.612415 H -1.784472 -1.248782 2.922527 O -4.012096 -1.660543 0.254794 C -4.473641 -2.971364 0.031173 H -5.471267 -2.870540 -0.429927 H -3.836327 -3.522314 -0.674424 H -4.591034 -3.536342 0.965416 charge=0 mult=2 mol=1m5fC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_r_CH3OO_26_TS.log 24 Optimized geometry from 1m5fC_r_CH3OO_26_TS.log C -1.101322 0.494866 0.363663 C 1.200709 0.532006 -0.052305 C 1.235560 -0.912744 -0.186493 C 0.033432 -1.581867 -0.026636 H -0.025699 -2.661970 -0.110970 N -1.099764 -0.930934 0.237176 N 0.058671 1.173286 0.210928 O -2.186144 1.047149 0.610557 N 2.313930 1.256923 -0.190628 H 2.265359 2.262446 -0.088515 H 3.204559 0.820308 -0.388552 C -2.375710 -1.642449 0.410355 H -2.760935 -1.461129 1.414888 H -3.096799 -1.280251 -0.323603 H -2.200553 -2.707533 0.265213 C 2.415104 -1.676970 -0.472449 H 2.242756 -3.001118 -0.559143 O 3.558508 -1.295723 -0.643437 C 4.114777 -4.628919 0.727032 H 5.185016 -4.841976 0.659158 H 3.587762 -5.461936 1.201933 H 3.946303 -3.699673 1.281276 O 3.680889 -4.476621 -0.635442 O 2.291623 -4.217054 -0.644620 charge=0 mult=2 mol=1m5fC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_r_CH3OO_13_TS.log 24 Optimized geometry from 1m5fC_r_CH3OO_13_TS.log C -1.119725 0.655959 0.538570 C 1.011194 0.513201 -0.416534 C 1.144897 -0.870470 0.001228 C 0.075588 -1.417875 0.691503 H 0.096157 -2.446505 1.035159 N -1.020041 -0.707920 0.961860 N -0.091628 1.214507 -0.139613 O -2.163411 1.268352 0.819204 N 1.991674 1.120441 -1.090206 H 2.846416 0.634004 -1.326540 H 1.876910 2.086212 -1.369315 C -2.158177 -1.289806 1.690293 H -1.925031 -2.326359 1.929452 H -2.330561 -0.725419 2.607847 H -3.051383 -1.244097 1.065604 C 2.292654 -1.692918 -0.254967 H 2.217187 -2.949989 0.195925 O 3.324698 -1.415970 -0.838416 C 2.887103 -5.010528 -1.573432 H 2.429222 -4.165812 -2.098851 H 2.165441 -5.823566 -1.449118 H 3.769853 -5.361370 -2.114733 O 3.383039 -4.584024 -0.292819 O 2.295822 -4.133538 0.489141 charge=0 mult=2 mol=1m5fC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_r_CH3OO_27_TS.log 24 Optimized geometry from 1m5fC_r_CH3OO_27_TS.log C -1.122786 0.481967 0.142180 C 1.197850 0.530398 -0.151348 C 1.291322 -0.900000 0.075992 C 0.106388 -1.568129 0.336698 H 0.092055 -2.637155 0.520128 N -1.063062 -0.928979 0.375405 N 0.019606 1.159088 -0.113372 O -2.239982 1.023200 0.187277 N 2.291311 1.253586 -0.406212 H 3.207491 0.826418 -0.442428 H 2.201710 2.249540 -0.561104 C -2.321393 -1.639409 0.651858 H -2.783677 -1.226136 1.549385 H -3.001329 -1.518341 -0.192557 H -2.097008 -2.694796 0.800707 C 2.509868 -1.655869 0.040734 H 2.371898 -2.968605 0.254818 O 3.647844 -1.278342 -0.169546 C 3.694591 -4.729629 -1.466970 H 3.021108 -5.559978 -1.699926 H 4.723482 -4.985105 -1.734375 H 3.380494 -3.820301 -1.990137 O 3.727143 -4.496866 -0.048686 O 2.421111 -4.181022 0.389673 charge=0 mult=2 mol=1m5fC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_r_CH3OO_15_TS.log 24 Optimized geometry from 1m5fC_r_CH3OO_15_TS.log C -1.096392 0.127790 0.121033 C 1.126715 0.464922 -0.524467 C 1.496019 -0.866149 -0.077705 C 0.485357 -1.642294 0.468778 H 0.679449 -2.646150 0.831219 N -0.764020 -1.187790 0.573681 N -0.129254 0.907486 -0.412650 O -2.276977 0.494556 0.243490 N 2.035953 1.284025 -1.060015 H 3.002171 1.001959 -1.160954 H 1.754330 2.209555 -1.356722 C -1.838046 -2.010206 1.152411 H -1.420317 -2.973186 1.443159 H -2.253168 -1.505084 2.025716 H -2.625637 -2.154298 0.411397 C 2.823195 -1.407607 -0.164019 H 2.979509 -2.650620 0.289212 O 3.831577 -0.884131 -0.603344 C 1.662718 -4.945859 -0.551860 H 0.746554 -5.522608 -0.399248 H 2.444659 -5.573626 -0.989301 H 1.462932 -4.077125 -1.189450 O 2.047909 -4.507994 0.760905 O 3.259906 -3.790685 0.667619 charge=0 mult=2 mol=1m5fC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_r_CH3OO_14_TS.log 24 Optimized geometry from 1m5fC_r_CH3OO_14_TS.log C -0.985361 0.146163 0.557869 C 1.252798 0.508310 -0.020039 C 1.439461 -0.899265 -0.322654 C 0.337514 -1.723788 -0.153767 H 0.394254 -2.786629 -0.361887 N -0.833645 -1.246450 0.268649 N 0.072989 0.972955 0.401588 O -2.100511 0.532793 0.945690 N 2.259245 1.377097 -0.150918 H 3.170968 1.081267 -0.474233 H 2.101233 2.352881 0.065406 C -2.002210 -2.121101 0.452541 H -1.717211 -3.140220 0.194825 H -2.328704 -2.077605 1.492541 H -2.814124 -1.785982 -0.194456 C 2.677422 -1.474437 -0.769421 H 2.679847 -2.797314 -0.930076 O 3.738625 -0.920042 -0.992914 C 2.068518 -4.683116 1.014067 H 1.232751 -5.221240 1.469130 H 2.122515 -3.662205 1.408685 H 3.009040 -5.214131 1.188293 O 1.766196 -4.647307 -0.389705 O 2.827865 -4.015015 -1.072486 charge=0 mult=2 mol=1m5fC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_r_CH3OO_3_TS.log 24 Optimized geometry from 1m5fC_r_CH3OO_3_TS.log C -0.989100 0.166800 0.412066 C 1.201234 0.628908 -0.268453 C 1.589925 -0.756705 -0.078611 C 0.608055 -1.622721 0.376267 H 0.819987 -2.672169 0.550276 N -0.634230 -1.203487 0.619063 N -0.048493 1.034499 -0.024692 O -2.163247 0.496392 0.648624 N 2.084888 1.535103 -0.695427 H 1.790597 2.495733 -0.815370 H 3.045220 1.282166 -0.888186 C -1.678160 -2.122785 1.097644 H -2.058246 -1.774237 2.058885 H -2.496017 -2.152893 0.376115 H -1.242957 -3.115166 1.208083 C 2.904434 -1.273942 -0.332908 H 3.055812 -2.585390 -0.136925 O 3.896311 -0.683444 -0.720583 C 1.632458 -4.680907 -1.304609 H 0.722465 -5.276560 -1.193160 H 2.371751 -5.216714 -1.907279 H 1.397402 -3.709975 -1.755153 O 2.118807 -4.493866 0.034183 O 3.335678 -3.778124 -0.015246 charge=0 mult=2 mol=1m5fC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_r_CH3OO_16_TS.log 24 Optimized geometry from 1m5fC_r_CH3OO_16_TS.log C -0.997541 0.287023 0.275774 C 1.236942 0.644176 -0.317291 C 1.575925 -0.733701 -0.009837 C 0.545820 -1.541517 0.445098 H 0.717113 -2.582409 0.695604 N -0.694667 -1.075632 0.591527 N -0.010512 1.098248 -0.166539 O -2.171979 0.661977 0.426850 N 2.167301 1.494133 -0.760051 H 1.907683 2.451041 -0.962223 H 3.126718 1.201367 -0.891128 C -1.790031 -1.931573 1.072801 H -2.209773 -1.506860 1.985635 H -2.568879 -1.989327 0.310882 H -1.392417 -2.925415 1.273875 C 2.888767 -1.296974 -0.155884 H 2.979669 -2.580817 0.191657 O 3.909012 -0.765960 -0.555297 C 1.794212 -4.629451 -1.278707 H 1.917632 -5.208477 -2.197969 H 1.332781 -3.660842 -1.499558 H 1.192572 -5.185523 -0.553419 O 3.127854 -4.437001 -0.780725 O 3.059530 -3.777412 0.467021 charge=0 mult=2 mol=1m5fC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_r_CH3OO_2_TS.log 24 Optimized geometry from 1m5fC_r_CH3OO_2_TS.log C -1.015482 0.145944 0.308246 C 1.226189 0.616448 -0.169485 C 1.525020 -0.795143 -0.328166 C 0.470143 -1.678398 -0.158532 H 0.611190 -2.748458 -0.267232 N -0.756561 -1.251078 0.142484 N -0.006433 1.030018 0.139305 O -2.174386 0.482930 0.602583 N 2.177636 1.540476 -0.328987 H 1.944267 2.517397 -0.206253 H 3.129047 1.281832 -0.555099 C -1.878305 -2.186264 0.321206 H -1.516261 -3.200250 0.157049 H -2.273771 -2.091450 1.333509 H -2.665451 -1.951734 -0.396724 C 2.825363 -1.321311 -0.634716 H 2.911920 -2.652175 -0.681772 O 3.865706 -0.719805 -0.831922 C 2.317892 -4.392113 1.397607 H 1.492626 -4.932973 1.868302 H 2.303548 -3.338897 1.700362 H 3.276335 -4.853675 1.653222 O 2.072543 -4.496512 -0.013889 O 3.127007 -3.866472 -0.711657 charge=0 mult=2 mol=1m5fC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_r_CH3OO_17_TS.log 24 Optimized geometry from 1m5fC_r_CH3OO_17_TS.log C -1.068664 0.143767 0.068602 C 1.118563 0.552925 -0.654014 C 1.594522 -0.660928 -0.015583 C 0.652553 -1.417900 0.663434 H 0.927824 -2.337918 1.167498 N -0.627734 -1.050239 0.721895 N -0.169142 0.905125 -0.594462 O -2.275914 0.426436 0.145357 N 1.958325 1.350616 -1.319595 H 1.599843 2.186514 -1.763090 H 2.941719 1.127500 -1.400231 C -1.629885 -1.857239 1.435308 H -2.091482 -1.255256 2.219238 H -2.398227 -2.186712 0.734323 H -1.132549 -2.721249 1.874188 C 2.952960 -1.123001 -0.063304 H 3.184410 -2.301544 0.517286 O 3.918355 -0.599960 -0.590348 C 1.991527 -4.688101 -0.217104 H 2.811881 -5.298390 -0.606450 H 1.767139 -3.861431 -0.900695 H 1.099729 -5.299485 -0.055559 O 2.325332 -4.169263 1.080024 O 3.505555 -3.399962 0.977202 charge=0 mult=2 mol=1m5fC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_r_CH3OO_18_TS.log 24 Optimized geometry from 1m5fC_r_CH3OO_18_TS.log C -1.082295 0.222427 0.173662 C 1.156534 0.568081 -0.410245 C 1.506769 -0.783181 -0.011018 C 0.479230 -1.572155 0.481681 H 0.658830 -2.592583 0.801073 N -0.768167 -1.112580 0.582428 N -0.098259 1.015409 -0.307078 O -2.263124 0.591829 0.283159 N 2.083506 1.399723 -0.893123 H 3.049760 1.114245 -0.983310 H 1.816763 2.340004 -1.155229 C -1.860150 -1.949510 1.103499 H -1.453994 -2.923804 1.371864 H -2.296484 -1.472904 1.982330 H -2.628247 -2.064494 0.337189 C 2.827595 -1.339726 -0.102868 H 2.926126 -2.600669 0.319153 O 3.848543 -0.822794 -0.518688 C 1.762606 -4.742019 -1.036611 H 1.300958 -3.791677 -1.325414 H 1.156928 -5.250404 -0.280452 H 1.894641 -5.380635 -1.914269 O 3.092020 -4.512300 -0.542780 O 3.013448 -3.779668 0.663068 charge=0 mult=2 mol=1m5fC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_r_CH3OO_19_TS.log 24 Optimized geometry from 1m5fC_r_CH3OO_19_TS.log C -1.020724 0.237139 0.445591 C 1.235440 0.592490 -0.060486 C 1.431333 -0.818455 -0.340501 C 0.325344 -1.641368 -0.196550 H 0.391955 -2.706688 -0.386154 N -0.859291 -1.160029 0.180177 N 0.042470 1.062286 0.315023 O -2.148244 0.627763 0.790446 N 2.247470 1.457555 -0.169235 H 3.171894 1.153911 -0.446040 H 2.086557 2.435581 0.034629 C -2.034378 -2.031609 0.335309 H -2.396902 -1.973745 1.362561 H -2.822704 -1.704603 -0.344189 H -1.741878 -3.054325 0.101309 C 2.680737 -1.401486 -0.741353 H 2.629955 -2.720207 -0.936208 O 3.759691 -0.862733 -0.907664 C 2.275963 -4.516381 1.172231 H 2.815440 -4.987105 1.998571 H 1.415630 -5.126086 0.880163 H 1.955108 -3.507765 1.454220 O 3.229165 -4.447826 0.099271 O 2.586921 -3.944054 -1.054685 charge=0 mult=2 mol=1m5fC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_r_CH3OO_12_TS.log 24 Optimized geometry from 1m5fC_r_CH3OO_12_TS.log C -1.012471 0.282704 0.442180 C 1.252862 0.619745 -0.035187 C 1.433779 -0.787760 -0.341438 C 0.317227 -1.599955 -0.220803 H 0.373108 -2.662529 -0.428382 N -0.864717 -1.111643 0.155447 N 0.061632 1.097166 0.336410 O -2.138910 0.680957 0.781933 N 2.277180 1.473462 -0.113954 H 3.200006 1.164223 -0.389820 H 2.125992 2.449517 0.106096 C -2.051291 -1.971867 0.284698 H -2.426026 -1.922987 1.307964 H -2.827365 -1.627533 -0.400411 H -1.767262 -2.994879 0.041400 C 2.678776 -1.379314 -0.743625 H 2.612582 -2.694157 -0.957597 O 3.765611 -0.851715 -0.893269 C 2.226068 -4.505081 1.133235 H 2.756151 -4.992508 1.955961 H 1.357039 -5.098275 0.833069 H 1.920485 -3.494436 1.424844 O 3.182932 -4.440661 0.063177 O 2.551127 -3.916535 -1.087667 charge=0 mult=2 mol=1m5fC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_r_CH3O_TS0.log 23 Optimized geometry from 1m5fC_r_CH3O_TS0.log C 0.080931 1.326960 0.670005 C 2.278316 0.603293 1.017761 C 1.934060 -0.749208 0.624289 C 0.616696 -0.974652 0.262861 H 0.278462 -1.958109 -0.045797 N -0.291099 0.002734 0.277845 N 1.361175 1.575452 1.027150 O -0.805980 2.197519 0.662729 N 3.526796 0.910718 1.380481 H 3.744399 1.861086 1.651356 H 4.254008 0.207353 1.391531 C -1.690230 -0.238942 -0.106646 H -2.346151 0.012616 0.727886 H -1.945153 0.382759 -0.966226 H -1.801196 -1.291704 -0.362490 C 2.855693 -1.851937 0.580893 H 2.366560 -2.887279 0.220262 O 4.047092 -1.849672 0.860990 O 2.057094 -4.205695 -0.177206 C 3.293895 -4.874739 -0.078924 H 3.109114 -5.917285 -0.387122 H 4.050499 -4.456595 -0.757874 H 3.678191 -4.894817 0.950642 charge=0 mult=2 mol=1m5fC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_r_CH3O_6_TS.log 23 Optimized geometry from 1m5fC_r_CH3O_6_TS.log C -1.617353 -0.245323 -0.542464 C 0.593776 0.340041 -0.052174 C 1.019921 -1.042840 -0.146168 C 0.041547 -1.974831 -0.448815 H 0.280972 -3.028374 -0.542890 N -1.229433 -1.618819 -0.641524 N -0.682024 0.686099 -0.249566 O -2.814470 0.027230 -0.734855 N 1.471374 1.305251 0.235994 H 1.152630 2.263582 0.296860 H 2.448102 1.090897 0.391469 C -2.269012 -2.609727 -0.960989 H -3.047730 -2.579029 -0.197579 H -2.707536 -2.377989 -1.932811 H -1.811778 -3.597932 -0.985026 C 2.367079 -1.500764 0.062011 H 2.500106 -2.694092 -0.021369 O 3.356193 -0.829566 0.324895 O 2.603997 -4.097739 0.072036 C 2.097169 -4.460418 1.338266 H 2.256338 -5.546842 1.433706 H 2.637344 -3.969850 2.159801 H 1.018938 -4.267781 1.428641 charge=0 mult=2 mol=1m5fC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_r_CH3O_5_TS.log 23 Optimized geometry from 1m5fC_r_CH3O_5_TS.log C -1.453450 -0.202269 -0.999649 C 0.558258 0.348306 0.058480 C 0.877987 -1.051963 0.262329 C -0.044631 -1.973291 -0.204205 H 0.114170 -3.039372 -0.085286 N -1.168347 -1.591377 -0.813115 N -0.570852 0.719380 -0.553007 O -2.516146 0.092156 -1.572650 N 1.389973 1.305182 0.479950 H 2.253586 1.071938 0.952982 H 1.145726 2.275768 0.331256 C -2.147882 -2.569871 -1.308758 H -1.776195 -3.570747 -1.093207 H -3.105466 -2.412268 -0.810283 H -2.276683 -2.444102 -2.384748 C 2.069778 -1.532341 0.908584 H 2.151984 -2.729739 0.968530 O 2.983922 -0.870572 1.383057 O 2.310536 -4.132207 0.899359 C 2.727115 -4.431725 -0.414935 H 3.650138 -3.902795 -0.690119 H 2.943956 -5.512390 -0.429562 H 1.942842 -4.234428 -1.158856 charge=0 mult=2 mol=1m5fC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_r_CH3O_2_TS.log 23 Optimized geometry from 1m5fC_r_CH3O_2_TS.log C -1.639450 -0.093908 -0.365925 C 0.342903 -0.786709 0.678056 C 0.748824 -1.523197 -0.502880 C -0.122293 -1.492169 -1.581841 H 0.111949 -2.021815 -2.498921 N -1.271684 -0.819109 -1.543583 N -0.812809 -0.108081 0.700194 O -2.721460 0.519113 -0.386457 N 1.091575 -0.749097 1.784734 H 0.744628 -0.224828 2.577321 H 1.970645 -1.261283 1.872589 C -2.191902 -0.794296 -2.690501 H -3.155690 -1.210571 -2.393648 H -2.331302 0.235151 -3.023805 H -1.760559 -1.390312 -3.493238 C 1.976297 -2.275553 -0.638488 H 2.705526 -2.260577 0.301634 O 2.340559 -2.924332 -1.607760 O 3.471246 -2.357613 1.519775 C 3.286102 -3.674171 1.991746 H 3.619951 -4.422333 1.259909 H 3.924634 -3.773954 2.884802 H 2.246995 -3.867322 2.290521 charge=0 mult=2 mol=1m5fC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_r_CH3O_3_TS.log 23 Optimized geometry from 1m5fC_r_CH3O_3_TS.log C -1.597400 -0.047957 -0.402386 C 0.148494 -1.092178 0.764363 C 0.632485 -1.718260 -0.449883 C -0.072153 -1.442416 -1.612118 H 0.231743 -1.874442 -2.559138 N -1.141596 -0.647753 -1.619568 N -0.930097 -0.296685 0.743839 O -2.600324 0.684416 -0.466824 N 0.747504 -1.275626 1.945205 H 0.366995 -0.798351 2.752007 H 1.593261 -1.837409 2.052383 C -1.885137 -0.361014 -2.856103 H -2.921093 -0.682935 -2.740565 H -1.861586 0.711481 -3.055229 H -1.417553 -0.902264 -3.677901 C 1.776439 -2.597688 -0.537875 H 2.330873 -2.836212 0.485792 O 2.232483 -3.116347 -1.546149 O 3.085719 -2.958046 1.709858 C 4.276079 -2.232795 1.494790 H 4.898243 -2.387322 2.391604 H 4.838358 -2.616099 0.632175 H 4.093742 -1.155308 1.384962 charge=0 mult=2 mol=1m5fC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5fC_r_CH3O_4_TS.log 23 Optimized geometry from 1m5fC_r_CH3O_4_TS.log C -1.613608 -0.276543 -0.279158 C 0.443014 -0.886315 0.667207 C 0.888001 -1.465858 -0.584802 C -0.006467 -1.413234 -1.643749 H 0.253181 -1.830783 -2.610508 N -1.209836 -0.853311 -1.525277 N -0.768217 -0.321683 0.771280 O -2.742350 0.243441 -0.229210 N 1.208698 -0.889400 1.762450 H 0.836716 -0.469673 2.604586 H 2.137078 -1.314210 1.785584 C -2.152513 -0.798684 -2.652668 H -3.072512 -1.320123 -2.384378 H -2.382800 0.242093 -2.885152 H -1.690289 -1.278875 -3.513825 C 2.177318 -2.080673 -0.806870 H 2.924013 -2.075215 0.119740 O 2.578717 -2.603822 -1.835654 O 3.725690 -2.208784 1.311537 C 3.676347 -3.575224 1.658696 H 4.042849 -4.217169 0.845895 H 4.359515 -3.701189 2.514575 H 2.671674 -3.889931 1.971625 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_4_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_4_TS.log C -1.876791 -1.103310 -0.942054 C -0.236715 -2.769616 -0.949401 C 0.756520 -1.873429 -0.405810 C 0.345005 -0.575732 -0.210057 H 1.019159 0.183883 0.163267 N -0.923842 -0.181671 -0.464195 N -1.494406 -2.381210 -1.177378 O -3.045376 -0.700152 -1.138258 C 2.144744 -2.288537 -0.185010 H 2.598889 -2.426862 -1.371941 H 2.276384 -3.296942 0.225057 N 0.067433 -4.052998 -1.222669 H -0.629020 -4.623358 -1.684110 H 1.022927 -4.379062 -1.243001 C -1.346824 1.206820 -0.239028 H -1.729831 1.630594 -1.169072 H -2.133346 1.237794 0.517641 H -0.485999 1.782156 0.100004 O 2.913713 -1.325579 0.480392 H 3.777151 -1.712317 0.690905 C 2.121931 -0.413994 -3.336473 H 1.242295 0.030404 -3.809794 H 3.014497 -0.235874 -3.944442 H 2.255353 -0.007675 -2.329755 O 1.838043 -1.822149 -3.271350 O 2.913151 -2.481230 -2.643143 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_60_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_60_TS.log C -1.740173 -1.347665 -0.746773 C 0.107370 -2.594091 -0.034637 C 0.989511 -1.452484 -0.142323 C 0.404088 -0.289492 -0.585912 H 0.983662 0.616182 -0.723692 N -0.912015 -0.212918 -0.881988 N -1.197277 -2.511287 -0.318566 O -2.954176 -1.229157 -1.026528 C 2.446514 -1.508663 0.010052 H 2.835385 -2.037025 -1.092606 H 2.934377 -0.528629 -0.002593 N 0.582975 -3.789129 0.349939 H -0.051592 -4.572695 0.424793 H 1.540637 -3.888266 0.659054 C -1.514336 1.041235 -1.353234 H -1.947862 0.892791 -2.343973 H -2.299037 1.358038 -0.663742 H -0.737525 1.803596 -1.402132 O 2.892997 -2.336526 1.055084 H 3.861977 -2.308652 1.082933 C 1.744672 -1.358740 -3.654777 H 1.854065 -0.487228 -3.002598 H 0.746152 -1.373846 -4.099923 H 2.511493 -1.350459 -4.435944 O 1.829232 -2.570073 -2.887037 O 3.078775 -2.613569 -2.233417 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_36_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_36_TS.log C -1.635734 -0.489865 -1.110997 C 0.648892 -0.054408 -1.365277 C 1.007950 -1.089909 -0.420658 C -0.044379 -1.790420 0.121656 H 0.119265 -2.601126 0.822404 N -1.329808 -1.517869 -0.193599 N -0.625437 0.218725 -1.666761 O -2.839949 -0.271911 -1.371991 C 2.377962 -1.542272 -0.161247 H 2.648759 -2.255216 -1.192305 H 2.462244 -2.259675 0.661700 N 1.598825 0.666265 -1.981899 H 1.324644 1.388717 -2.633972 H 2.572479 0.560774 -1.730244 C -2.438659 -2.280683 0.394822 H -3.014273 -2.763825 -0.396757 H -2.027681 -3.036417 1.063324 H -3.093882 -1.610787 0.954800 O 3.332579 -0.512204 -0.097978 H 4.202492 -0.903493 0.077704 C 0.780192 -4.040379 -2.444135 H 0.707368 -4.061086 -1.352658 H 1.266651 -4.949169 -2.812395 H -0.214008 -3.933274 -2.886345 O 1.506795 -2.877990 -2.873667 O 2.798811 -2.909448 -2.307841 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_67_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_67_TS.log C -1.629567 -0.576074 -1.263602 C 0.651918 -0.116127 -1.499518 C 1.006683 -1.065767 -0.467113 C -0.045037 -1.744359 0.103432 H 0.115797 -2.493687 0.870100 N -1.327072 -1.523467 -0.262182 N -0.619240 0.105630 -1.851991 O -2.831144 -0.400952 -1.565655 C 2.378521 -1.464816 -0.140584 H 2.692681 -2.243898 -1.110407 H 2.457435 -2.117931 0.734550 N 1.604025 0.572362 -2.148531 H 1.334195 1.234187 -2.863689 H 2.572485 0.506846 -1.864937 C -2.436267 -2.256868 0.361662 H -3.112897 -1.556661 0.855182 H -2.988187 -2.808855 -0.401253 H -2.027869 -2.951892 1.094528 O 3.307958 -0.409789 -0.131228 H 4.184029 -0.767247 0.081941 C 0.896955 -4.157751 -2.277972 H -0.089025 -4.104114 -2.747509 H 0.799698 -4.108075 -1.189347 H 1.412200 -5.076830 -2.574562 O 1.606381 -3.009004 -2.768483 O 2.884856 -2.970045 -2.173273 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_44_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_44_TS.log C -1.451021 -0.110567 -0.998663 C -0.839908 -2.344190 -1.319446 C 0.376563 -2.179098 -0.559338 C 0.621601 -0.908538 -0.093107 H 1.520679 -0.669568 0.460077 N -0.250068 0.106389 -0.293577 N -1.705742 -1.343226 -1.499637 O -2.237588 0.852524 -1.141707 C 1.341859 -3.268190 -0.392109 H 1.832443 -3.406897 -1.563872 H 0.907908 -4.259172 -0.212702 N -1.157248 -3.537376 -1.857488 H -1.968270 -3.593861 -2.459452 H -0.485087 -4.289242 -1.909582 C 0.020509 1.453240 0.225980 H -0.765319 1.745963 0.924859 H 0.982164 1.443197 0.737159 H 0.048995 2.168024 -0.598552 O 2.381768 -2.957556 0.493387 H 2.927688 -3.748571 0.617969 C 2.654361 -1.119794 -3.062835 H 2.168446 -0.223330 -3.457142 H 3.594237 -1.309270 -3.590844 H 2.831608 -1.012464 -1.988808 O 1.722583 -2.186945 -3.309735 O 2.253914 -3.390217 -2.805182 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_73_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_73_TS.log C -1.419400 -0.581669 -1.385860 C 0.837162 0.036466 -1.368307 C 1.147922 -0.916018 -0.324733 C 0.092238 -1.683412 0.111261 H 0.224071 -2.446221 0.870162 N -1.157331 -1.536768 -0.381316 N -0.404533 0.190269 -1.840647 O -2.589916 -0.483295 -1.816898 C 2.502205 -1.253393 0.127866 H 2.913243 -2.104839 -0.729395 H 2.523329 -1.856204 1.042397 N 1.804207 0.792097 -1.914115 H 1.559062 1.461335 -2.631490 H 2.741191 0.784104 -1.533538 C -2.268546 -2.368336 0.099058 H -2.692931 -2.933023 -0.733069 H -1.889117 -3.056220 0.853823 H -3.044565 -1.735470 0.533688 O 3.399808 -0.173585 0.159644 H 4.255862 -0.487982 0.489396 C 1.358247 -3.325635 -2.920383 H 0.404837 -3.859700 -2.955961 H 1.978087 -3.596657 -3.780916 H 1.184996 -2.246857 -2.900179 O 1.983204 -3.763755 -1.702474 O 3.213518 -3.089878 -1.541668 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_24_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_24_TS.log C -1.689938 -0.503326 -1.117841 C 0.495529 -0.053895 -1.816071 C 1.058660 -0.843855 -0.747049 C 0.151233 -1.481592 0.066377 H 0.468657 -2.126347 0.875399 N -1.183315 -1.331140 -0.096349 N -0.822384 0.109385 -1.958798 O -2.930911 -0.371394 -1.214333 C 2.502417 -1.051809 -0.611747 H 2.783647 -1.790412 -1.616609 H 3.126236 -0.169810 -0.798319 N 1.292996 0.576786 -2.700311 H 2.276255 0.357677 -2.774784 H 0.860363 1.038008 -3.490131 C -2.138454 -2.011664 0.788105 H -2.799068 -2.648088 0.196561 H -1.582412 -2.620779 1.499872 H -2.739239 -1.274135 1.323797 O 2.858199 -1.734859 0.557919 H 3.825003 -1.752123 0.622418 C 1.160370 -4.055224 -2.240290 H 0.113756 -4.219775 -2.510096 H 1.249869 -3.875150 -1.165142 H 1.771987 -4.912375 -2.539119 O 1.554146 -2.883818 -2.975588 O 2.892038 -2.570782 -2.664593 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_82_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_82_TS.log C -1.559201 -1.264661 -1.101200 C 0.169000 -2.637303 -0.323558 C 1.043836 -1.506231 -0.102551 C 0.523282 -0.278660 -0.443634 H 1.106960 0.629296 -0.343718 N -0.731199 -0.135947 -0.924359 N -1.079100 -2.489060 -0.780929 O -2.714698 -1.086472 -1.547168 C 2.464826 -1.594675 0.250369 H 3.057323 -1.757528 -0.870182 H 2.897846 -0.640805 0.571250 N 0.596018 -3.888280 -0.086439 H 1.499594 -4.052502 0.337219 H -0.036780 -4.662108 -0.238831 C -1.263416 1.185481 -1.282206 H -1.537850 1.199206 -2.338585 H -2.147200 1.405147 -0.680353 H -0.494279 1.933161 -1.092594 O 2.800263 -2.662856 1.098147 H 3.753169 -2.631046 1.275433 C 1.820953 -1.869241 -3.532487 H 2.377274 -2.481913 -4.249123 H 1.125878 -1.207590 -4.056543 H 1.278499 -2.505692 -2.829130 O 2.716132 -0.989783 -2.832617 O 3.611275 -1.759702 -2.057672 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_68_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_68_TS.log C -1.781310 -1.433954 -0.831971 C 0.222544 -2.496622 -0.258985 C 0.971428 -1.263095 -0.365348 C 0.241840 -0.153852 -0.725089 H 0.712153 0.814870 -0.851578 N -1.089454 -0.209394 -0.949365 N -1.095951 -2.546368 -0.478837 O -3.012045 -1.439768 -1.057598 C 2.432203 -1.168545 -0.298032 H 2.805085 -1.615858 -1.440456 H 2.813486 -0.142422 -0.299876 N 0.841643 -3.644685 0.058079 H 1.819632 -3.649717 0.315280 H 0.299408 -4.494916 0.131579 C -1.849116 0.988788 -1.329458 H -2.628853 1.183185 -0.590820 H -1.165007 1.835462 -1.373935 H -2.312471 0.837896 -2.306267 O 3.026804 -1.979397 0.684906 H 3.988752 -1.860980 0.647346 C 1.453378 -1.038316 -3.907366 H 1.499927 -0.168006 -3.245953 H 0.434456 -1.175338 -4.279528 H 2.152836 -0.922903 -4.741407 O 1.747125 -2.238539 -3.174429 O 3.037071 -2.130507 -2.613233 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_37_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_37_TS.log C -1.793964 -1.359250 -0.681516 C 0.213190 -2.437934 -0.151656 C 0.981190 -1.228894 -0.356270 C 0.258870 -0.123717 -0.742565 H 0.742965 0.825566 -0.942846 N -1.082436 -0.160353 -0.901774 N -1.115453 -2.467644 -0.303062 O -3.034601 -1.346860 -0.843748 C 2.445476 -1.164815 -0.358120 H 2.759124 -1.675999 -1.491694 H 2.847481 -0.148992 -0.428201 N 0.823891 -3.583576 0.190269 H 0.267637 -4.414937 0.337400 H 1.811528 -3.596613 0.407364 C -1.833873 1.034226 -1.308587 H -2.358824 0.838696 -2.245392 H -2.562351 1.294534 -0.538437 H -1.132712 1.856744 -1.444723 O 3.064910 -1.939489 0.638442 H 4.026622 -1.841539 0.559196 C 1.332314 -1.166307 -3.927516 H 1.417092 -0.273633 -3.300679 H 0.299803 -1.293961 -4.263855 H 2.008325 -1.097257 -4.785644 O 1.622392 -2.345075 -3.159202 O 2.933694 -2.249214 -2.647104 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_54_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_54_TS.log C -1.566039 -1.457336 -0.251354 C 0.588997 -0.545329 -0.237643 C 0.855786 -1.013037 -1.580383 C -0.160538 -1.727970 -2.172039 H -0.048116 -2.146192 -3.165910 N -1.339766 -1.952972 -1.552756 N -0.586972 -0.753962 0.364300 O -2.673736 -1.686256 0.283783 C 2.159180 -0.958335 -2.251707 H 2.768974 -2.001221 -1.836962 H 2.107864 -1.166503 -3.326210 N 1.533439 0.107507 0.459171 H 1.320511 0.434991 1.391839 H 2.408657 0.365572 0.023015 C -2.409739 -2.720563 -2.203418 H -3.307045 -2.105141 -2.289398 H -2.073189 -3.019444 -3.195415 H -2.640778 -3.607468 -1.610353 O 2.935499 0.171615 -1.946709 H 3.768609 0.121561 -2.440715 C 1.737016 -4.053913 0.000035 H 0.827846 -4.661222 0.007916 H 1.526805 -3.055092 0.390213 H 2.522028 -4.536166 0.591219 O 2.127666 -3.987161 -1.381151 O 3.269898 -3.165743 -1.501708 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_43_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_43_TS.log C -1.575198 -1.372518 -0.316376 C 0.579308 -0.458373 -0.313046 C 0.876084 -1.009730 -1.617654 C -0.130197 -1.756246 -2.188142 H 0.002516 -2.233286 -3.152822 N -1.323312 -1.941862 -1.582720 N -0.606935 -0.637106 0.278346 O -2.693899 -1.569933 0.208192 C 2.187708 -0.977988 -2.273991 H 2.808707 -1.990494 -1.796055 H 2.152164 -1.241263 -3.336893 N 1.503721 0.248346 0.357312 H 1.271621 0.629915 1.264442 H 2.389411 0.477005 -0.074075 C -2.382107 -2.743700 -2.210346 H -2.628628 -3.593981 -1.571671 H -3.275157 -2.132252 -2.351284 H -2.025600 -3.100642 -3.175818 O 2.948711 0.175296 -2.019148 H 3.790611 0.105593 -2.495548 C 2.148085 -3.574678 0.573219 H 1.245471 -4.100464 0.896335 H 2.057623 -2.504934 0.779845 H 3.029591 -3.985747 1.075698 O 2.229568 -3.809167 -0.841614 O 3.335583 -3.104026 -1.363455 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_5_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_5_TS.log C -1.682878 -0.424955 -1.136430 C 0.515544 -0.040018 -1.832773 C 1.055587 -0.821269 -0.745606 C 0.129996 -1.420543 0.076615 H 0.428867 -2.055631 0.900276 N -1.200035 -1.242650 -0.095440 N -0.797711 0.150149 -1.985467 O -2.920061 -0.266948 -1.241706 C 2.493454 -1.060044 -0.598850 H 2.763005 -1.823451 -1.588349 H 3.138393 -0.196357 -0.798576 N 1.330675 0.555220 -2.725331 H 2.309568 0.315322 -2.791003 H 0.911386 1.012248 -3.524735 C -2.175052 -1.881572 0.798393 H -2.848341 -2.514080 0.217044 H -1.637253 -2.488830 1.525607 H -2.760175 -1.118745 1.315671 O 2.827030 -1.728459 0.585684 H 3.792703 -1.762253 0.659354 C 1.100857 -4.070194 -2.167585 H 0.052175 -4.223070 -2.436243 H 1.191150 -3.867707 -1.096503 H 1.698547 -4.943908 -2.445890 O 1.515941 -2.921982 -2.927453 O 2.858681 -2.625507 -2.620764 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_94_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_94_TS.log C -1.664561 -1.098842 -1.427794 C 0.475619 -0.163358 -1.525481 C 0.978282 -1.067026 -0.517710 C 0.080608 -1.998326 -0.050095 H 0.364982 -2.741411 0.683415 N -1.203646 -2.029700 -0.474864 N -0.797095 -0.187823 -1.930048 O -2.864385 -1.154655 -1.779841 C 2.384394 -1.068722 -0.104033 H 2.989411 -1.529051 -1.130774 H 2.846617 -0.080730 0.006003 N 1.278531 0.765368 -2.079133 H 0.917878 1.320270 -2.844009 H 2.279894 0.741877 -1.953158 C -2.154413 -3.021783 0.044946 H -2.535770 -3.632397 -0.775662 H -1.641143 -3.655625 0.767076 H -2.990504 -2.514265 0.529725 O 2.642795 -1.914096 0.982371 H 3.554422 -1.767428 1.276770 C 1.986905 -3.820966 -2.517855 H 1.068133 -4.073874 -3.053880 H 1.820228 -3.870928 -1.438080 H 2.799463 -4.492040 -2.813502 O 2.288389 -2.471957 -2.913608 O 3.451909 -2.043277 -2.244794 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_83_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_83_TS.log C -1.385044 -0.668350 -1.466663 C 0.857955 -0.002726 -1.465099 C 1.176991 -0.884370 -0.363346 C 0.132892 -1.646321 0.108121 H 0.272121 -2.357682 0.914124 N -1.114173 -1.556114 -0.404368 N -0.381297 0.095428 -1.958091 O -2.552946 -0.619368 -1.913290 C 2.532577 -1.159030 0.127165 H 2.983402 -2.047788 -0.671561 H 2.554551 -1.707363 1.075226 N 1.814513 0.740071 -2.045709 H 1.564401 1.355332 -2.808138 H 2.747950 0.773925 -1.658229 C -2.215077 -2.375169 0.119696 H -3.007497 -1.729390 0.502658 H -2.619436 -3.002960 -0.676425 H -1.831713 -3.002899 0.923460 O 3.398900 -0.053857 0.110056 H 4.253749 -0.318371 0.483640 C 1.497866 -3.452163 -2.795188 H 0.563935 -4.020626 -2.806844 H 2.134417 -3.749096 -3.634707 H 1.287169 -2.380686 -2.836764 O 2.126817 -3.797718 -1.549821 O 3.328979 -3.068759 -1.417333 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_57_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_57_TS.log C -1.771780 -1.354330 -0.903637 C 0.235268 -2.274822 -0.130717 C 0.973601 -1.072227 -0.449815 C 0.239532 -0.056244 -1.016734 H 0.705034 0.877054 -1.313150 N -1.088339 -0.166552 -1.241611 N -1.080559 -2.376838 -0.348416 O -3.001025 -1.412743 -1.129938 C 2.431912 -0.946577 -0.375881 H 2.835215 -1.587045 -1.411866 H 2.802126 0.067832 -0.555587 N 0.861090 -3.341079 0.391960 H 0.325231 -4.169601 0.612384 H 1.836376 -3.289943 0.654051 C -1.855474 0.932495 -1.842782 H -2.642650 1.252633 -1.157703 H -1.180015 1.764039 -2.040137 H -2.310042 0.597279 -2.776837 O 3.013636 -1.558656 0.748492 H 3.975176 -1.437450 0.709451 C 1.522706 -1.520347 -3.964717 H 0.515607 -1.751971 -4.321952 H 2.237260 -1.544169 -4.793651 H 1.534169 -0.540647 -3.477879 O 1.827924 -2.553238 -3.014324 O 3.102826 -2.306948 -2.461727 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_84_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_84_TS.log C -1.530318 -0.655576 -1.222572 C 0.748145 -0.155219 -1.409216 C 1.096129 -1.080758 -0.352577 C 0.040613 -1.765757 0.205952 H 0.195474 -2.496056 0.992168 N -1.235589 -1.574829 -0.193445 N -0.517849 0.034714 -1.796840 O -2.726228 -0.511791 -1.561147 C 2.461201 -1.454255 0.031929 H 2.775401 -2.388465 -0.787446 H 2.518314 -1.987779 0.987007 N 1.700427 0.544100 -2.047126 H 1.433245 1.180866 -2.785668 H 2.666480 0.486983 -1.753154 C -2.346679 -2.314302 0.420155 H -2.862791 -2.902855 -0.340591 H -1.945506 -2.975708 1.187253 H -3.053144 -1.614334 0.870049 O 3.407847 -0.421694 -0.078670 H 4.273822 -0.759688 0.196947 C 1.625206 -2.980617 -3.405833 H 0.608037 -3.173262 -3.757830 H 2.356524 -3.392356 -4.108786 H 1.784245 -1.906591 -3.276578 O 1.717146 -3.656703 -2.141824 O 2.985924 -3.405739 -1.576781 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_25_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_25_TS.log C -1.849531 -1.111963 -0.890795 C -0.193022 -2.761369 -0.848557 C 0.808613 -1.822359 -0.401975 C 0.393223 -0.516142 -0.286833 H 1.073655 0.273055 0.004884 N -0.887498 -0.150330 -0.522313 N -1.462805 -2.400372 -1.052405 O -3.029550 -0.733038 -1.064441 C 2.205302 -2.212097 -0.193305 H 2.624109 -2.443469 -1.378960 H 2.358104 -3.183180 0.292563 N 0.117674 -4.057870 -1.046721 H 1.078136 -4.364807 -1.108816 H -0.586459 -4.659632 -1.453715 C -1.315216 1.248199 -0.386132 H -1.738962 1.597233 -1.329427 H -2.070783 1.331789 0.397553 H -0.447143 1.853605 -0.127399 O 2.986803 -1.193339 0.366409 H 3.866367 -1.550695 0.560627 C 2.040890 -0.616977 -3.496142 H 1.134557 -0.228786 -3.968530 H 2.903426 -0.484257 -4.156781 H 2.210459 -0.118750 -2.537236 O 1.783331 -2.016779 -3.291335 O 2.893773 -2.601648 -2.650949 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_59_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_59_TS.log C -1.438144 -0.232997 -1.189455 C 0.867325 0.163030 -1.217244 C 1.128978 -0.974803 -0.362647 C 0.023358 -1.698622 0.018766 H 0.115579 -2.581685 0.640956 N -1.226992 -1.358833 -0.364483 N -0.372861 0.500822 -1.587581 O -2.612969 0.044606 -1.518787 C 2.464642 -1.487663 -0.045428 H 2.809537 -2.092523 -1.123139 H 2.468877 -2.291379 0.698057 N 1.878668 0.915923 -1.678136 H 1.673152 1.711778 -2.266943 H 2.825032 0.760746 -1.357263 C -2.394224 -2.145798 0.055001 H -2.912847 -2.532976 -0.823992 H -2.052676 -2.974287 0.674432 H -3.079969 -1.517087 0.626003 O 3.427913 -0.494880 0.205616 H 4.276610 -0.924547 0.395139 C 1.032307 -3.734394 -2.665871 H 0.071587 -3.579847 -3.164523 H 0.883117 -3.858877 -1.589198 H 1.544141 -4.606745 -3.084450 O 1.785913 -2.540288 -2.931389 O 3.037161 -2.632399 -2.285332 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_3_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_3_TS.log C -1.765568 -0.882955 -1.197979 C -0.272035 -2.668930 -0.976375 C 0.689758 -1.851024 -0.274462 C 0.350327 -0.525456 -0.130048 H 1.018233 0.181686 0.344590 N -0.832284 -0.036773 -0.567143 N -1.449309 -2.186409 -1.384883 O -2.856036 -0.392418 -1.567497 C 2.011002 -2.344723 0.123457 H 2.690053 -2.292908 -0.955595 H 2.071090 -3.402142 0.403841 N -0.016676 -3.961613 -1.245013 H 0.865488 -4.398457 -1.024861 H -0.698329 -4.497806 -1.765091 C -1.179340 1.379931 -0.396384 H -2.075785 1.470829 0.219946 H -0.345821 1.886108 0.088777 H -1.368745 1.833748 -1.370877 O 2.652139 -1.502579 1.043066 H 3.502353 -1.900031 1.285535 C 1.879059 -1.026944 -3.501627 H 2.395584 -1.442607 -4.372509 H 1.450436 -0.050615 -3.743379 H 1.095543 -1.708236 -3.161675 O 2.819892 -0.767657 -2.445788 O 3.391121 -1.984718 -2.021257 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_72_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_72_TS.log C -1.630917 -1.331924 -0.933808 C 0.208864 -2.544694 -0.146147 C 1.052920 -1.369944 -0.142381 C 0.457891 -0.211504 -0.587016 H 1.012734 0.717466 -0.650422 N -0.836173 -0.166973 -0.971995 N -1.077371 -2.491864 -0.508995 O -2.826250 -1.243979 -1.292848 C 2.500328 -1.371556 0.098288 H 3.007379 -1.664941 -1.037208 H 2.920448 -0.371869 0.255804 N 0.703982 -3.743629 0.202408 H 1.641259 -3.825003 0.573558 H 0.089527 -4.546656 0.208498 C -1.447323 1.082009 -1.445839 H -1.807187 0.951569 -2.468092 H -2.287418 1.351152 -0.802956 H -0.695453 1.870044 -1.418668 O 2.939284 -2.309122 1.047408 H 3.900740 -2.229384 1.145387 C 1.562634 -2.101963 -3.563272 H 0.818799 -1.513321 -4.107079 H 1.084585 -2.657457 -2.752779 H 2.076735 -2.788215 -4.243753 O 2.489776 -1.136867 -3.039453 O 3.461456 -1.801352 -2.259390 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_65_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_65_TS.log C -1.481958 -1.140322 -1.725450 C 0.658051 -0.199420 -1.660241 C 1.058145 -1.047331 -0.561789 C 0.119353 -1.960543 -0.141019 H 0.332064 -2.665932 0.651916 N -1.116928 -2.020003 -0.686532 N -0.569637 -0.250170 -2.184507 O -2.640967 -1.219380 -2.191128 C 2.416054 -1.035405 -0.012360 H 3.096650 -1.717473 -0.848622 H 2.926491 -0.065964 -0.017540 N 1.515434 0.689624 -2.193696 H 2.486533 0.734769 -1.922609 H 1.220371 1.232997 -2.993906 C -2.111289 -2.993391 -0.215264 H -2.987971 -2.469938 0.171018 H -2.416387 -3.638307 -1.041397 H -1.664806 -3.595235 0.575313 O 2.513825 -1.694894 1.221091 H 3.424250 -1.611256 1.543410 C 2.158681 -3.163569 -3.244505 H 1.788550 -2.135622 -3.258133 H 1.336962 -3.863570 -3.417954 H 2.939509 -3.297537 -3.999857 O 2.666488 -3.501361 -1.942848 O 3.699249 -2.605296 -1.601578 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_16_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_16_TS.log C -1.685951 -0.708385 -1.122046 C 0.570803 -0.137081 -1.355605 C 0.970713 -1.066664 -0.321552 C -0.047455 -1.800424 0.242895 H 0.150033 -2.542816 1.007682 N -1.338160 -1.643832 -0.124712 N -0.710019 0.027873 -1.703129 O -2.893738 -0.592412 -1.427528 C 2.357077 -1.415370 0.006206 H 2.666809 -2.308548 -0.852887 H 2.459325 -1.983291 0.937401 N 1.489380 0.585055 -2.017623 H 1.184043 1.239009 -2.725758 H 2.460220 0.565841 -1.734524 C -2.409608 -2.437041 0.492197 H -2.926350 -3.017778 -0.274061 H -1.967598 -3.109221 1.226940 H -3.125948 -1.774953 0.982153 O 3.272470 -0.354668 -0.095307 H 4.156957 -0.682161 0.130130 C 0.925726 -3.469180 -2.923470 H -0.066624 -3.926999 -2.890054 H 1.471373 -3.807178 -3.810227 H 0.838385 -2.380026 -2.923163 O 1.586349 -3.925327 -1.731602 O 2.863696 -3.328978 -1.651280 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_61_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_61_TS.log C -1.764054 -1.270576 -0.931709 C 0.170661 -2.374587 -0.215494 C 0.978145 -1.185595 -0.381758 C 0.314511 -0.080717 -0.864918 H 0.835277 0.851724 -1.051889 N -1.008661 -0.096590 -1.137189 N -1.143478 -2.379178 -0.464706 O -2.988473 -1.237331 -1.187537 C 2.439707 -1.132843 -0.267874 H 2.857591 -1.484859 -1.423269 H 2.838033 -0.113779 -0.211092 N 0.727776 -3.528904 0.185661 H 1.698413 -3.561590 0.468188 H 0.140418 -4.342815 0.307886 C -1.697355 1.094923 -1.650657 H -2.477904 1.402110 -0.952097 H -0.970131 1.897690 -1.765841 H -2.151935 0.869627 -2.617096 O 2.990124 -1.992249 0.696878 H 3.953119 -1.878120 0.703412 C 1.221632 -2.252013 -3.737429 H 1.720484 -2.949908 -4.417531 H 0.374426 -1.774173 -4.236794 H 0.884854 -2.773803 -2.838255 O 2.108487 -1.174636 -3.395416 O 3.205328 -1.689215 -2.670156 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_29_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_29_TS.log C -1.650463 -0.802902 -1.380915 C 0.535108 -0.033450 -1.059413 C 0.913370 -1.236134 -0.349463 C -0.077498 -2.179668 -0.208398 H 0.108266 -3.123670 0.291523 N -1.326073 -1.989398 -0.689193 N -0.702077 0.150531 -1.533469 O -2.813348 -0.678160 -1.826047 C 2.284569 -1.570056 0.045457 H 2.826342 -1.921451 -1.064313 H 2.366487 -2.474705 0.656593 N 1.432084 0.941971 -1.273603 H 1.147320 1.773380 -1.773501 H 2.357323 0.891281 -0.868666 C -2.369090 -3.010162 -0.523416 H -3.215433 -2.589338 0.022473 H -2.710187 -3.352970 -1.502102 H -1.950954 -3.846824 0.034797 O 3.026107 -0.488665 0.553107 H 3.916692 -0.799176 0.779119 C 1.497264 -3.506274 -3.051869 H 2.182216 -4.204387 -3.543452 H 0.572987 -3.408753 -3.627777 H 1.274700 -3.841208 -2.034426 O 2.063299 -2.186072 -3.029622 O 3.247228 -2.205587 -2.262124 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_69_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_69_TS.log C -1.693626 -1.403599 -0.885224 C 0.242433 -2.476111 -0.126774 C 1.029059 -1.268592 -0.254994 C 0.355784 -0.170746 -0.740889 H 0.861852 0.774694 -0.900824 N -0.958852 -0.210207 -1.049707 N -1.063239 -2.505480 -0.415529 O -2.910029 -1.393065 -1.178210 C 2.485731 -1.188620 -0.102222 H 2.939095 -1.522118 -1.250098 H 2.862676 -0.162791 -0.025698 N 0.812033 -3.623390 0.277132 H 0.238680 -4.450744 0.372810 H 1.773960 -3.638919 0.589299 C -1.658465 0.972300 -1.569442 H -2.070116 0.752515 -2.556243 H -2.472649 1.246880 -0.896300 H -0.948818 1.795429 -1.643250 O 3.027866 -2.047116 0.868094 H 3.988249 -1.916341 0.899035 C 1.378939 -2.314102 -3.612072 H 0.528868 -1.853565 -4.122667 H 1.038846 -2.858532 -2.727740 H 1.911892 -2.987608 -4.290961 O 2.227037 -1.216953 -3.236323 O 3.319697 -1.709779 -2.489960 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_75_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_75_TS.log C -1.580007 -0.934876 -1.441459 C 0.079388 -2.327483 -0.557359 C 1.001058 -1.223309 -0.400978 C 0.536337 0.001683 -0.822168 H 1.158913 0.887896 -0.773323 N -0.706960 0.167155 -1.323964 N -1.157122 -2.155470 -1.036989 O -2.721162 -0.736762 -1.914902 C 2.415127 -1.351691 -0.032918 H 3.002460 -1.619162 -1.135755 H 2.891032 -0.398852 0.223629 N 0.449858 -3.578028 -0.236570 H -0.216851 -4.330942 -0.341775 H 1.340134 -3.752771 0.210427 C -1.179830 1.484183 -1.770166 H -2.060342 1.776379 -1.194915 H -0.382833 2.210802 -1.617510 H -1.442318 1.442588 -2.828866 O 2.696916 -2.372066 0.890018 H 3.648793 -2.369266 1.075797 C 1.771789 -1.790650 -3.800708 H 1.129361 -1.113257 -4.369895 H 1.179639 -2.347640 -3.070511 H 2.291120 -2.479170 -4.474902 O 2.718920 -0.936567 -3.138633 O 3.558534 -1.722076 -2.318420 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_35_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_35_TS.log C -1.617235 -0.595092 -1.186766 C 0.648155 -0.036799 -1.362810 C 1.020344 -0.990909 -0.340791 C -0.014346 -1.730844 0.184600 H 0.161719 -2.492544 0.935499 N -1.295790 -1.557523 -0.206549 N -0.624307 0.145598 -1.732135 O -2.818227 -0.461149 -1.511062 C 2.396579 -1.353771 0.014066 H 2.718359 -2.242943 -0.846040 H 2.473422 -1.931143 0.941897 N 1.584609 0.692312 -1.991371 H 2.549992 0.658910 -1.691510 H 1.297486 1.363150 -2.691342 C -2.384874 -2.357950 0.368607 H -2.891431 -2.913344 -0.422804 H -1.962715 -3.053508 1.093109 H -3.105330 -1.703377 0.862657 O 3.321739 -0.299097 -0.055651 H 4.197019 -0.633056 0.194695 C 1.045165 -3.304213 -3.018946 H 0.033161 -3.717586 -3.039665 H 1.617301 -3.653771 -3.884339 H 1.006448 -2.212338 -3.005633 O 1.627455 -3.805398 -1.804789 O 2.919786 -3.258095 -1.649060 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_38_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_38_TS.log C -1.741084 -1.232042 -0.757136 C 0.247451 -2.279916 -0.107508 C 1.024158 -1.085332 -0.358159 C 0.316926 -0.008345 -0.841739 H 0.810962 0.924853 -1.088277 N -1.018413 -0.054276 -1.042054 N -1.077481 -2.313756 -0.286168 O -2.977345 -1.227370 -0.949528 C 2.488812 -1.010324 -0.329161 H 2.847327 -1.420603 -1.485416 H 2.876359 0.014155 -0.348203 N 0.845476 -3.410904 0.301388 H 0.279040 -4.227614 0.487345 H 1.828253 -3.415953 0.540431 C -1.753670 1.106442 -1.561444 H -2.251874 0.839167 -2.495123 H -2.503607 1.425871 -0.835416 H -1.047408 1.915968 -1.740765 O 3.101853 -1.813320 0.646504 H 4.062667 -1.691997 0.594569 C 1.102122 -2.225261 -3.707804 H 0.264796 -1.739482 -4.216127 H 0.763617 -2.678775 -2.773121 H 1.554447 -2.981893 -4.356806 O 2.041947 -1.169784 -3.447654 O 3.141673 -1.693239 -2.732673 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_30_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_30_TS.log C -1.685921 -0.727571 -1.128837 C 0.562794 -0.144709 -1.409175 C 0.991712 -1.092483 -0.403610 C -0.009706 -1.842149 0.170230 H 0.210134 -2.599624 0.913825 N -1.309571 -1.684022 -0.162212 N -0.727042 0.022486 -1.720575 O -2.901766 -0.606986 -1.398548 C 2.386679 -1.440625 -0.112471 H 2.678698 -2.326793 -0.985635 H 2.512061 -2.016658 0.810949 N 1.461907 0.593362 -2.080437 H 2.439472 0.572802 -1.821601 H 1.136177 1.261789 -2.765551 C -2.361467 -2.496829 0.462851 H -2.895871 -3.060742 -0.303852 H -1.897437 -3.184910 1.168698 H -3.067254 -1.850351 0.987749 O 3.297073 -0.376862 -0.225396 H 4.187139 -0.704628 -0.023547 C 0.914320 -3.424102 -3.065479 H 1.446885 -3.765854 -3.958782 H 0.857312 -2.333006 -3.051868 H -0.090035 -3.854998 -3.032993 O 1.567672 -3.911652 -1.882224 O 2.856519 -3.341694 -1.795270 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_62_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_62_TS.log C -1.676441 -0.794806 -1.183082 C 0.558397 -0.171318 -1.485723 C 1.008119 -1.069006 -0.444153 C 0.023523 -1.815527 0.161653 H 0.260135 -2.536045 0.936218 N -1.279690 -1.698787 -0.174859 N -0.734639 -0.046166 -1.803567 O -2.893936 -0.716966 -1.461122 C 2.410528 -1.377364 -0.145151 H 2.718779 -2.282260 -0.991868 H 2.549347 -1.921820 0.795400 N 1.441301 0.560712 -2.184514 H 2.419259 0.570628 -1.926531 H 1.102196 1.191535 -2.898176 C -2.313392 -2.505374 0.487410 H -3.034206 -1.851198 0.981444 H -2.834146 -3.116783 -0.251828 H -1.834540 -3.148819 1.224628 O 3.298902 -0.299583 -0.293623 H 4.195099 -0.603310 -0.081171 C 0.954884 -3.528069 -2.992905 H 1.487710 -3.870253 -3.885820 H 0.839425 -2.441675 -3.011885 H -0.024170 -4.010221 -2.926119 O 1.655202 -3.943274 -1.808815 O 2.919510 -3.315895 -1.773152 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_12_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_12_TS.log C -1.691582 -0.689000 -1.053936 C 0.466963 -0.089983 -1.722282 C 1.066496 -0.805626 -0.620967 C 0.193899 -1.492827 0.189523 H 0.543204 -2.093676 1.019108 N -1.144741 -1.449244 -0.001509 N -0.856394 -0.027818 -1.891328 O -2.936442 -0.657858 -1.179609 C 2.518544 -0.919345 -0.460731 H 2.852979 -1.795961 -1.323741 H 3.103577 -0.042800 -0.761106 N 1.232826 0.556216 -2.620532 H 2.238235 0.468406 -2.630696 H 0.787739 0.994690 -3.415918 C -2.063046 -2.181531 0.880648 H -2.655229 -2.885965 0.293732 H -1.476228 -2.722953 1.621700 H -2.734311 -1.481103 1.381248 O 2.894913 -1.420892 0.792286 H 3.861992 -1.398908 0.854043 C 1.028244 -3.562367 -2.847188 H 0.200236 -4.214797 -2.557194 H 1.458876 -3.892950 -3.797517 H 0.683228 -2.528371 -2.922645 O 1.994983 -3.700209 -1.791528 O 3.096453 -2.860623 -2.054382 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_17_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_17_TS.log C -1.786225 -1.174379 -0.848977 C 0.158041 -2.209296 -0.059753 C 0.961575 -1.039265 -0.340400 C 0.289976 0.019433 -0.908569 H 0.807317 0.932094 -1.182304 N -1.036838 -0.020308 -1.160468 N -1.158457 -2.237259 -0.293992 O -3.012796 -1.166341 -1.095957 C 2.424778 -0.978231 -0.255597 H 2.824589 -1.439750 -1.378137 H 2.824043 0.040984 -0.301933 N 0.721200 -3.322689 0.437111 H 0.136974 -4.123307 0.637358 H 1.695029 -3.329263 0.710225 C -1.736032 1.120458 -1.767024 H -2.186791 0.815614 -2.713291 H -2.520662 1.473300 -1.095259 H -1.016754 1.919248 -1.942912 O 2.990801 -1.744711 0.776199 H 3.954356 -1.637569 0.752010 C 1.158340 -2.373850 -3.608272 H 0.325703 -1.923142 -4.155095 H 0.805806 -2.793884 -2.663133 H 1.637151 -3.149417 -4.214586 O 2.075975 -1.293669 -3.371474 O 3.161495 -1.766915 -2.601932 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_21_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_21_TS.log C -1.716314 -1.096537 -1.274842 C 0.402221 -0.128519 -1.483471 C 1.002240 -1.123319 -0.625303 C 0.156924 -2.111269 -0.176097 H 0.516229 -2.925059 0.440351 N -1.162108 -2.115903 -0.474698 N -0.905076 -0.126087 -1.759449 O -2.944831 -1.130254 -1.510278 C 2.443265 -1.175917 -0.368209 H 2.918976 -1.721465 -1.420339 H 2.962697 -0.212324 -0.332947 N 1.146907 0.842698 -2.040781 H 2.147410 0.898224 -1.922191 H 0.702805 1.510077 -2.657024 C -2.053760 -3.171077 0.025443 H -2.522516 -3.686711 -0.814606 H -1.465972 -3.878529 0.609429 H -2.831349 -2.731956 0.653378 O 2.779356 -2.013409 0.704683 H 3.738145 -1.968103 0.841077 C 1.382857 -2.937022 -3.628178 H 0.544638 -3.638713 -3.649014 H 1.932491 -2.971144 -4.574123 H 1.021907 -1.924326 -3.433620 O 2.221317 -3.391827 -2.552451 O 3.305400 -2.503243 -2.399927 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_39_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_39_TS.log C -1.697971 -0.824078 -1.131198 C 0.529863 -0.158193 -1.391898 C 0.978185 -1.053934 -0.348022 C -0.002810 -1.821298 0.237297 H 0.233634 -2.542000 1.011768 N -1.302225 -1.725405 -0.120165 N -0.759640 -0.054651 -1.731081 O -2.911483 -0.768131 -1.430952 C 2.380912 -1.339193 -0.028655 H 2.719310 -2.230402 -0.877808 H 2.514445 -1.888892 0.909562 N 1.410885 0.593858 -2.071427 H 2.384472 0.618470 -1.798394 H 1.072666 1.221601 -2.788213 C -2.332416 -2.554127 0.519860 H -3.076349 -1.915599 0.999817 H -2.825413 -3.175035 -0.230450 H -1.855651 -3.188547 1.266219 O 3.252312 -0.244742 -0.154315 H 4.150700 -0.535061 0.067683 C 1.014858 -3.500491 -2.917478 H 1.571896 -3.817477 -3.804881 H 0.867629 -2.417824 -2.927421 H 0.049424 -4.011717 -2.871950 O 1.707444 -3.908257 -1.726249 O 2.955466 -3.250851 -1.666510 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_31_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_31_TS.log C -1.763751 -1.200672 -0.794479 C 0.199185 -2.241528 -0.061920 C 1.005597 -1.092421 -0.411957 C 0.324097 -0.040420 -0.980668 H 0.841107 0.856439 -1.303002 N -1.012861 -0.067916 -1.173487 N -1.126870 -2.256314 -0.236017 O -2.999739 -1.180811 -0.987658 C 2.471966 -1.051048 -0.391777 H 2.816951 -1.551226 -1.515989 H 2.882838 -0.039745 -0.485849 N 0.768739 -3.348877 0.441152 H 0.182863 -4.134046 0.691454 H 1.752935 -3.361087 0.673837 C -1.722850 1.066082 -1.780143 H -2.224551 0.740910 -2.693359 H -2.467592 1.452725 -1.082010 H -1.000432 1.846492 -2.015465 O 3.071282 -1.795480 0.637353 H 4.034259 -1.699967 0.572981 C 1.046675 -2.516430 -3.649384 H 0.199352 -2.065638 -4.173138 H 0.727429 -2.904402 -2.678997 H 1.485836 -3.316855 -4.253419 O 1.992002 -1.447213 -3.481770 O 3.098993 -1.918488 -2.741824 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_2_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_2_TS.log C -1.740749 -0.759568 -1.122808 C 0.396006 -0.092842 -1.798507 C 1.015042 -0.726978 -0.658281 C 0.164306 -1.409379 0.179593 H 0.531001 -1.951428 1.041702 N -1.172575 -1.435998 -0.025036 N -0.927091 -0.101540 -1.983102 O -2.983792 -0.796234 -1.264187 C 2.468633 -0.779483 -0.483743 H 2.833861 -1.712117 -1.272931 H 3.028505 0.087675 -0.850533 N 1.139742 0.539661 -2.723476 H 0.681330 0.945923 -3.528158 H 2.148183 0.548486 -2.695044 C -2.066885 -2.160007 0.888033 H -2.617938 -2.924036 0.336699 H -1.464588 -2.629635 1.664684 H -2.776388 -1.464848 1.340955 O 2.853415 -1.167770 0.806754 H 3.820043 -1.123563 0.865710 C 1.069062 -3.652442 -2.645139 H 0.249119 -4.286668 -2.297540 H 1.512052 -4.067319 -3.555954 H 0.709366 -2.636172 -2.823581 O 2.029967 -3.669856 -1.575540 O 3.111783 -2.828900 -1.906904 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_15_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_15_TS.log C -2.003676 -0.309345 -0.907672 C -0.349840 -1.707403 -1.792155 C 0.476217 -1.561926 -0.616735 C -0.002015 -0.712169 0.350666 H 0.550029 -0.517844 1.261357 N -1.197572 -0.088750 0.226172 N -1.542368 -1.113040 -1.896010 O -3.118718 0.257394 -0.963174 C 1.756628 -2.267107 -0.478252 H 2.531513 -1.837144 -1.385855 H 1.722547 -3.324905 -0.771476 N 0.047903 -2.477195 -2.824573 H 1.010173 -2.778955 -2.928938 H -0.528255 -2.483179 -3.656475 C -1.704991 0.797671 1.281639 H -2.642702 0.403643 1.678148 H -0.963371 0.852111 2.077691 H -1.881127 1.794883 0.874050 O 2.371207 -2.061145 0.760893 H 3.118751 -2.673442 0.838690 C 3.993447 -3.702675 -2.984883 H 3.770969 -4.073652 -1.979417 H 5.037668 -3.383567 -3.055549 H 3.777636 -4.472529 -3.730571 O 3.118234 -2.610191 -3.312939 O 3.334939 -1.555513 -2.399817 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_14_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_14_TS.log C -2.093776 -0.525898 -0.813584 C -0.070138 -0.832998 -1.947144 C 0.640007 -1.092709 -0.716609 C -0.124170 -1.105432 0.424890 H 0.308382 -1.309675 1.395883 N -1.452234 -0.843406 0.399646 N -1.374580 -0.541928 -1.961497 O -3.314672 -0.250709 -0.785112 C 2.088534 -1.336750 -0.691049 H 2.310013 -2.410043 -1.324046 H 2.670111 -0.649133 -1.319705 N 0.569863 -0.848787 -3.133813 H 1.480407 -1.281972 -3.247321 H 0.008946 -0.737327 -3.968614 C -2.250980 -0.833160 1.632640 H -3.061579 -1.559937 1.553319 H -1.606032 -1.092728 2.471439 H -2.676769 0.159755 1.789670 O 2.604471 -1.468925 0.602294 H 3.572317 -1.460639 0.550009 C 4.367422 -2.421485 -3.313211 H 4.564912 -1.726914 -2.490747 H 4.555117 -1.935588 -4.274496 H 4.980271 -3.322313 -3.213212 O 2.972975 -2.771778 -3.339395 O 2.632605 -3.413358 -2.129899 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_77_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_77_TS.log C -2.059593 -1.210266 -0.774881 C 0.108402 -2.070766 -0.585407 C 0.704087 -0.773484 -0.818934 C -0.181864 0.256680 -1.031811 H 0.162282 1.266299 -1.226904 N -1.520895 0.071777 -1.012863 N -1.217079 -2.248686 -0.563952 O -3.304632 -1.336266 -0.765013 C 2.141643 -0.527320 -0.975478 H 2.476287 -0.915425 -2.148401 H 2.405292 0.535313 -1.022245 N 0.880910 -3.152927 -0.396619 H 1.882215 -3.058131 -0.294402 H 0.442297 -4.046096 -0.217562 C -2.449057 1.189588 -1.229407 H -3.089996 1.312903 -0.354437 H -1.870446 2.098077 -1.391812 H -3.072149 0.988435 -2.102831 O 2.959515 -1.260285 -0.098309 H 3.885859 -1.130409 -0.359106 C 4.261648 -3.172112 -2.654667 H 3.569196 -3.403115 -1.840945 H 5.281524 -3.448861 -2.373359 H 3.965555 -3.692426 -3.570887 O 4.311629 -1.754328 -2.882138 O 3.027815 -1.303329 -3.260520 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_10_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_10_TS.log C -2.173478 -0.503778 -0.717303 C -0.179124 -0.699909 -1.921120 C 0.570122 -1.031318 -0.733237 C -0.158998 -1.124893 0.426892 H 0.304583 -1.387324 1.369107 N -1.490094 -0.876732 0.456379 N -1.488054 -0.436159 -1.884547 O -3.397867 -0.255379 -0.637984 C 2.014889 -1.292559 -0.777377 H 2.180150 -2.343310 -1.471202 H 2.592867 -0.575153 -1.373579 N 0.433370 -0.622471 -3.119499 H -0.137081 -0.474602 -3.941714 H 1.366738 -0.982435 -3.260851 C -2.252338 -0.958272 1.709743 H -2.690813 0.014545 1.940516 H -3.052251 -1.694087 1.608087 H -1.578611 -1.256870 2.512038 O 2.573471 -1.526131 0.484134 H 3.539047 -1.523056 0.398925 C 4.002651 -2.507940 -3.666466 H 5.077905 -2.503435 -3.865238 H 3.646086 -1.485704 -3.502542 H 3.463570 -2.976337 -4.495464 O 3.848061 -3.285976 -2.468184 O 2.476136 -3.412272 -2.175747 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_78_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_78_TS.log C -2.171189 -0.620608 -0.657602 C -0.406724 -2.143924 -0.864515 C 0.570984 -1.149701 -0.479295 C 0.069415 0.101863 -0.207550 H 0.719503 0.921505 0.077599 N -1.250906 0.381744 -0.284352 N -1.712838 -1.864007 -0.933781 O -3.384054 -0.317749 -0.715181 C 2.023608 -1.350051 -0.499490 H 2.412217 -1.271244 -1.715170 H 2.588411 -0.527972 -0.045455 N -0.022715 -3.390522 -1.182543 H -0.723774 -4.073345 -1.436849 H 0.936577 -3.681488 -1.049605 C -1.765036 1.723057 0.022955 H -2.468904 1.668041 0.855502 H -0.926735 2.364288 0.292640 H -2.275900 2.132575 -0.850412 O 2.447198 -2.617622 -0.063949 H 3.395029 -2.710671 -0.255975 C 3.538994 -3.543307 -3.180907 H 4.361145 -4.245734 -3.018348 H 3.304885 -3.472120 -4.247626 H 2.657393 -3.855108 -2.614446 O 4.027178 -2.281992 -2.694828 O 3.022410 -1.303364 -2.864066 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_64_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_64_TS.log C -2.033737 -0.455650 -0.766757 C -0.020045 -0.752016 -1.920344 C 0.667856 -1.166083 -0.719943 C -0.103888 -1.251350 0.413208 H 0.310752 -1.572928 1.359822 N -1.416856 -0.919927 0.411511 N -1.308496 -0.397147 -1.909443 O -3.239627 -0.123157 -0.714396 C 2.100036 -1.492334 -0.718856 H 2.263921 -2.505776 -1.460658 H 2.726520 -0.775756 -1.267023 N 0.626899 -0.685378 -3.100915 H 1.522745 -1.136873 -3.248152 H 0.081524 -0.465646 -3.924364 C -2.222926 -0.994418 1.637433 H -3.060420 -1.678582 1.488238 H -1.593866 -1.356295 2.449961 H -2.611029 -0.004899 1.886274 O 2.596900 -1.794566 0.553473 H 3.562480 -1.862153 0.499582 C 4.354146 -2.477085 -3.407059 H 4.911608 -3.417577 -3.363002 H 4.569326 -1.860051 -2.528962 H 4.595962 -1.931701 -4.323310 O 2.943225 -2.740539 -3.491838 O 2.536160 -3.453820 -2.344881 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_85_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_85_TS.log C -2.324550 -0.635772 -0.706809 C -0.338237 -0.583713 -1.942037 C 0.458963 -0.888806 -0.775179 C -0.241294 -1.083248 0.390432 H 0.262825 -1.336812 1.316259 N -1.588312 -0.971631 0.448270 N -1.668153 -0.456692 -1.877828 O -3.565696 -0.514477 -0.602048 C 1.908008 -1.123921 -0.799699 H 2.080367 -2.273056 -1.355390 H 2.352343 -1.270743 0.189956 N 0.242281 -0.437333 -3.144935 H -0.331091 -0.201526 -3.943684 H 1.249214 -0.413693 -3.233435 C -2.317829 -1.165896 1.708699 H -2.839754 -0.246330 1.980604 H -3.047803 -1.968896 1.592068 H -1.604746 -1.428313 2.489470 O 2.621375 -0.217798 -1.601331 H 3.565899 -0.435468 -1.557690 C 4.672589 -3.154842 -2.122067 H 5.461515 -2.867271 -2.822305 H 4.789314 -4.201254 -1.823241 H 4.690406 -2.502443 -1.242081 O 3.445388 -2.976017 -2.846707 O 2.365272 -3.345054 -2.016519 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_66_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_66_TS.log C -1.986868 -0.445862 -0.849618 C 0.064208 -0.794334 -1.920496 C 0.701361 -1.189827 -0.685800 C -0.113915 -1.241499 0.418697 H 0.260250 -1.547008 1.387280 N -1.421800 -0.895690 0.359662 N -1.218741 -0.421577 -1.964990 O -3.188352 -0.093919 -0.848649 C 2.127165 -1.538113 -0.621565 H 2.298527 -2.573080 -1.331811 H 2.786075 -0.849202 -1.167254 N 0.753032 -0.763311 -3.078593 H 1.649435 -1.225248 -3.184965 H 0.239801 -0.553780 -3.925007 C -2.275979 -0.937443 1.553909 H -3.124599 -1.600942 1.377480 H -1.688521 -1.308903 2.392686 H -2.647445 0.063992 1.779787 O 2.571391 -1.811132 0.676319 H 3.537703 -1.886335 0.662095 C 4.474288 -2.623235 -3.179922 H 4.775521 -2.090634 -4.086002 H 4.997572 -3.581366 -3.106837 H 4.669512 -2.009115 -2.295122 O 3.060794 -2.840513 -3.328143 O 2.578549 -3.535443 -2.199448 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_55_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_55_TS.log C -2.200874 -0.477893 -0.685480 C -0.261494 -0.623449 -1.982417 C 0.534310 -1.020906 -0.845878 C -0.146290 -1.174698 0.337566 H 0.354097 -1.490803 1.243782 N -1.473038 -0.922497 0.435722 N -1.565024 -0.351965 -1.875718 O -3.417925 -0.224154 -0.539514 C 1.971342 -1.286446 -0.967837 H 2.105838 -2.288721 -1.736735 H 2.526743 -0.547071 -1.561631 N 0.300663 -0.492701 -3.200028 H 1.226443 -0.846462 -3.397229 H -0.299076 -0.289317 -3.988900 C -2.184633 -1.075585 1.711796 H -3.007523 -1.782571 1.592001 H -1.485961 -1.449777 2.459375 H -2.586151 -0.111929 2.031450 O 2.587983 -1.578944 0.253175 H 3.544783 -1.637434 0.105553 C 4.638344 -2.805981 -2.882690 H 4.869368 -3.867693 -2.751629 H 4.688605 -2.281840 -1.921879 H 5.327009 -2.350443 -3.599377 O 3.333484 -2.647957 -3.463960 O 2.378846 -3.233445 -2.608779 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_13_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_13_TS.log C -2.069338 -0.334975 -0.782364 C -0.515872 -1.818762 -1.706795 C 0.414974 -1.604877 -0.624468 C 0.030089 -0.687042 0.322303 H 0.663928 -0.437623 1.163525 N -1.168396 -0.058782 0.263820 N -1.703815 -1.209314 -1.750879 O -3.178273 0.246540 -0.781465 C 1.712852 -2.289565 -0.569864 H 2.391831 -1.856489 -1.551875 H 1.680151 -3.359277 -0.811130 N -0.222961 -2.667021 -2.712140 H 0.705158 -3.043262 -2.843551 H -0.866566 -2.730639 -3.489958 C -1.573541 0.903041 1.297363 H -1.764827 1.876631 0.842076 H -2.482813 0.555330 1.791315 H -0.769726 0.990240 2.027458 O 2.433413 -2.018364 0.598500 H 3.197644 -2.613803 0.632228 C 3.641852 -3.496515 -3.529932 H 4.479269 -4.187519 -3.660584 H 3.337816 -3.078878 -4.494397 H 2.803312 -4.011353 -3.049452 O 4.144380 -2.458855 -2.672449 O 3.162773 -1.458225 -2.535898 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_42_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_42_TS.log C -1.654376 -0.462842 -1.208602 C 0.499956 -0.023877 -2.002209 C 1.113405 -0.736990 -0.903968 C 0.241205 -1.317991 -0.013077 H 0.584636 -1.882742 0.844442 N -1.100411 -1.198489 -0.142055 N -0.823928 0.106231 -2.115234 O -2.899866 -0.365874 -1.279539 C 2.572642 -0.891348 -0.812877 H 2.848396 -1.641337 -1.828286 H 3.146939 0.014170 -1.023525 N 1.258008 0.571325 -2.943782 H 0.790669 0.980430 -3.742637 H 2.240685 0.360413 -3.043743 C -2.015174 -1.812464 0.829703 H -2.680720 -2.510709 0.318922 H -1.426863 -2.345416 1.575708 H -2.613809 -1.039399 1.315193 O 3.110526 -1.504264 0.326064 H 2.729470 -2.389160 0.445269 C 1.400651 -4.046623 -2.137725 H 1.545357 -3.765847 -1.089748 H 2.071363 -4.866798 -2.411982 H 0.358971 -4.329272 -2.311550 O 1.626015 -2.912757 -2.992728 O 2.950564 -2.460983 -2.817859 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_63_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_63_TS.log C -2.031023 -0.443394 -0.778023 C -0.401590 -1.880737 -1.645160 C 0.557558 -1.484806 -0.641063 C 0.147170 -0.499762 0.224016 H 0.798556 -0.114819 0.998037 N -1.098789 0.027575 0.166999 N -1.642116 -1.384510 -1.671718 O -3.186054 0.039417 -0.764412 C 1.894875 -2.087671 -0.564814 H 2.517185 -1.777265 -1.621986 H 1.903062 -3.179947 -0.676703 N -0.082519 -2.795365 -2.583621 H -0.761400 -2.969591 -3.313837 H 0.882942 -3.027903 -2.793340 C -1.526586 1.070750 1.108416 H -1.852146 1.954170 0.556121 H -2.355655 0.705104 1.717489 H -0.684567 1.328966 1.749159 O 2.639596 -1.640399 0.531776 H 3.443898 -2.177359 0.598300 C 3.813385 -3.824434 -3.141173 H 3.524789 -4.692888 -3.739447 H 3.743208 -4.057716 -2.074229 H 4.826054 -3.500916 -3.399892 O 2.863087 -2.802394 -3.486648 O 3.165555 -1.626170 -2.769285 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_58_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_58_TS.log C -1.588325 -0.421137 -1.227419 C 0.546367 0.051790 -2.053205 C 1.186965 -0.674581 -0.979531 C 0.336985 -1.283616 -0.085807 H 0.702189 -1.863046 0.752848 N -1.007878 -1.175625 -0.188451 N -0.780361 0.172650 -2.138492 O -2.835517 -0.331414 -1.270708 C 2.649659 -0.811750 -0.915722 H 2.917868 -1.540522 -1.948717 H 3.208860 0.104792 -1.119472 N 1.281941 0.669171 -2.998357 H 0.797335 1.085411 -3.783089 H 2.263399 0.463709 -3.119507 C -1.898886 -1.819930 0.785730 H -2.568128 -2.511947 0.271333 H -1.291861 -2.364718 1.507691 H -2.494666 -1.063688 1.300364 O 3.214227 -1.438615 0.202653 H 2.850070 -2.332335 0.308391 C 1.500289 -3.962895 -2.270669 H 0.460048 -4.258992 -2.430146 H 1.660105 -3.697810 -1.220762 H 2.178370 -4.767604 -2.571336 O 1.691906 -2.811358 -3.110173 O 3.012699 -2.342322 -2.953557 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_89_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_89_TS.log C -1.940650 -1.102553 -0.897946 C 0.126954 -1.697214 0.017282 C 0.847248 -0.949040 -0.984160 C 0.078066 -0.355717 -1.954877 H 0.519008 0.208313 -2.766663 N -1.274350 -0.429271 -1.938888 N -1.206492 -1.735736 0.050744 O -3.192022 -1.102912 -0.893866 C 2.313920 -0.852935 -0.980834 H 2.784167 -1.996679 -1.267439 H 2.758071 -0.701992 0.011339 N 0.791508 -2.363461 0.988256 H 0.244546 -2.975388 1.581215 H 1.756210 -2.635316 0.843930 C -2.081854 0.228264 -2.974764 H -2.710733 0.998124 -2.523199 H -1.410891 0.681514 -3.703396 H -2.718378 -0.507930 -3.468852 O 2.805035 0.039800 -1.940960 H 3.752413 0.173184 -1.784997 C 1.757146 -4.722101 -1.293039 H 1.405043 -5.442370 -0.549831 H 2.057308 -5.236675 -2.211087 H 0.977338 -3.985071 -1.504302 O 2.895731 -4.087115 -0.686727 O 3.407613 -3.117394 -1.569896 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_32_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_32_TS.log C -1.718645 -1.093462 -1.174538 C 0.390511 -0.176135 -1.589253 C 1.031953 -1.083244 -0.663265 C 0.205092 -2.010220 -0.073621 H 0.575604 -2.750879 0.624645 N -1.126827 -2.036777 -0.311621 N -0.928172 -0.185560 -1.796354 O -2.958053 -1.134947 -1.339149 C 2.488091 -1.065507 -0.454290 H 2.971773 -1.532521 -1.552908 H 2.936338 -0.071706 -0.381353 N 1.112127 0.736866 -2.266825 H 2.120993 0.706170 -2.294353 H 0.643887 1.301027 -2.963883 C -1.996749 -3.023888 0.341416 H -2.528671 -3.602724 -0.415600 H -1.379716 -3.688329 0.944866 H -2.723750 -2.515329 0.977741 O 3.018601 -1.861291 0.569291 H 2.755121 -2.787911 0.449854 C 1.529746 -3.020656 -3.653368 H 0.840407 -3.869193 -3.635406 H 2.028962 -2.956560 -4.625244 H 0.992445 -2.094044 -3.437889 O 2.490472 -3.302954 -2.621476 O 3.413150 -2.237989 -2.542389 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_6_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_6_TS.log C -1.750813 -0.793237 -1.024390 C 0.323796 -0.132771 -1.874462 C 1.025671 -0.637843 -0.714819 C 0.238632 -1.236254 0.239973 H 0.655081 -1.656776 1.146869 N -1.106708 -1.316989 0.113556 N -1.004710 -0.203529 -1.989450 O -2.995570 -0.894720 -1.101248 C 2.495822 -0.615601 -0.637403 H 2.872561 -1.436773 -1.552892 H 2.969078 0.325891 -0.927614 N 0.996783 0.442732 -2.887243 H 0.484480 0.737240 -3.708038 H 2.005068 0.446036 -2.932630 C -1.933450 -1.941568 1.155006 H -2.650837 -1.215861 1.542569 H -2.476078 -2.790951 0.735898 H -1.283446 -2.281869 1.960105 O 3.097915 -1.069717 0.542476 H 2.831672 -1.986896 0.721658 C 1.322182 -3.777273 -2.442401 H 0.674299 -2.897391 -2.460373 H 0.822993 -4.601197 -1.925262 H 1.594229 -4.076207 -3.459370 O 2.508133 -3.522971 -1.668495 O 3.229567 -2.461957 -2.256140 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_18_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_18_TS.log C -1.724841 -0.734667 -1.088509 C 0.381886 -0.155691 -1.918740 C 1.053149 -0.689832 -0.754030 C 0.235279 -1.266592 0.188184 H 0.625872 -1.707714 1.096830 N -1.110845 -1.297076 0.047644 N -0.947120 -0.171945 -2.044740 O -2.972394 -0.779307 -1.173342 C 2.521736 -0.705915 -0.657343 H 2.889771 -1.540397 -1.564000 H 3.020576 0.222160 -0.948100 N 1.086452 0.396350 -2.923791 H 2.092995 0.336085 -2.971336 H 0.592685 0.701895 -3.751992 C -1.969618 -1.899701 1.076096 H -2.544883 -2.719727 0.642341 H -1.339579 -2.278000 1.880094 H -2.658314 -1.149649 1.469377 O 3.099064 -1.164980 0.533131 H 2.808226 -2.073126 0.719046 C 1.266517 -3.781545 -2.577262 H 0.691751 -4.578349 -2.097460 H 1.579769 -4.089589 -3.579599 H 0.672225 -2.865783 -2.625037 O 2.417718 -3.599944 -1.733934 O 3.227334 -2.573609 -2.265390 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_96_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_96_TS.log C -2.100025 -0.188298 -1.204118 C 0.228695 -0.012801 -1.313346 C 0.411138 -1.309677 -0.707284 C -0.739504 -2.006748 -0.431610 H -0.714263 -2.999660 -0.001703 N -1.966848 -1.484317 -0.670376 N -0.982771 0.508667 -1.524256 O -3.252813 0.271622 -1.370884 C 1.747131 -1.868210 -0.463367 H 2.272424 -2.091385 -1.609683 H 2.473031 -1.168150 -0.031367 N 1.291715 0.727654 -1.680326 H 2.231316 0.357992 -1.666885 H 1.134831 1.605893 -2.156413 C -3.187502 -2.235844 -0.349669 H -3.793522 -2.356658 -1.249456 H -2.904561 -3.214670 0.035889 H -3.768742 -1.698056 0.401987 O 1.715782 -3.100442 0.196432 H 2.625091 -3.364688 0.404843 C 4.705192 -3.554976 -1.794995 H 5.071827 -4.564151 -1.588894 H 4.619966 -2.984542 -0.863702 H 5.369717 -3.042421 -2.497527 O 3.407111 -3.741319 -2.382198 O 2.863506 -2.481615 -2.704199 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_19_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_19_TS.log C -1.829381 -0.959291 -1.133883 C -0.319252 -2.735187 -1.301381 C 0.662092 -2.055590 -0.484998 C 0.312673 -0.792783 -0.066645 H 0.969376 -0.184623 0.542488 N -0.885234 -0.242471 -0.371639 N -1.508582 -2.196830 -1.581565 O -2.932279 -0.419098 -1.372280 C 1.974799 -2.655791 -0.205334 H 2.544894 -2.662804 -1.366126 H 1.952462 -3.715800 0.059032 N -0.072659 -3.966502 -1.787441 H -0.744610 -4.374012 -2.424427 H 0.854319 -4.366764 -1.771222 C -1.249502 1.098898 0.104877 H -2.115986 1.035464 0.766177 H -0.403087 1.520271 0.645858 H -1.495807 1.736630 -0.745733 O 2.833440 -1.995757 0.683562 H 2.999119 -1.088057 0.382132 C 2.586207 -0.239411 -2.831864 H 1.836993 0.430017 -3.262915 H 3.560398 -0.079059 -3.304210 H 2.653661 -0.084206 -1.750391 O 2.107808 -1.565331 -3.116345 O 3.000249 -2.506219 -2.560892 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_45_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_45_TS.log C -2.016608 -0.554190 -0.792250 C -0.014220 -0.883627 -1.956233 C 0.738531 -1.029435 -0.730576 C 0.006704 -0.957697 0.429775 H 0.466895 -1.047274 1.405977 N -1.329417 -0.737822 0.423318 N -1.327898 -0.639306 -1.955732 O -3.246207 -0.325488 -0.750286 C 2.200296 -1.225504 -0.741923 H 2.441161 -2.316054 -1.366253 H 2.737696 -0.523689 -1.387241 N 0.596743 -0.958554 -3.155265 H 1.514300 -1.377348 -3.266753 H 0.009971 -0.925853 -3.979281 C -2.091139 -0.637005 1.675608 H -2.870517 -1.401125 1.696129 H -1.409926 -0.784520 2.512895 H -2.555355 0.348285 1.748123 O 2.863634 -1.297028 0.487879 H 2.459098 -1.975544 1.052813 C 4.368756 -2.359169 -3.461133 H 5.068980 -3.180359 -3.281413 H 4.532920 -1.547697 -2.745499 H 4.467938 -1.988903 -4.485071 O 3.014300 -2.832787 -3.368162 O 2.792255 -3.354126 -2.074022 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_20_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_20_TS.log C -1.740825 -0.594425 -1.174310 C 0.394907 -0.121491 -1.998748 C 1.036091 -0.715159 -0.846348 C 0.187023 -1.268395 0.084015 H 0.553237 -1.747956 0.983165 N -1.158000 -1.224490 -0.056671 N -0.933209 -0.060276 -2.121579 O -2.989157 -0.557192 -1.251651 C 2.500948 -0.780104 -0.732686 H 2.834067 -1.586812 -1.686739 H 3.027174 0.139393 -1.001873 N 1.127777 0.427134 -2.986929 H 0.645195 0.752778 -3.814414 H 2.120223 0.257268 -3.067203 C -2.047444 -1.805531 0.958107 H -2.679542 -1.025917 1.387561 H -2.681470 -2.566379 0.499380 H -1.438072 -2.257797 1.739589 O 3.057347 -1.281137 0.451531 H 2.736276 -2.181838 0.620035 C 1.511310 -4.084323 -1.838885 H 1.618357 -3.723689 -0.810907 H 2.226848 -4.887395 -2.040899 H 0.488648 -4.430096 -2.011839 O 1.700208 -3.003935 -2.768505 O 2.997826 -2.475530 -2.603084 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_7_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_7_TS.log C -1.690959 -0.608648 -1.093470 C -0.419309 -2.568237 -1.154278 C 0.604233 -2.000196 -0.304655 C 0.408789 -0.690029 0.063464 H 1.117697 -0.154579 0.683297 N -0.692824 0.002777 -0.309254 N -1.517307 -1.890528 -1.496343 O -2.703988 0.061602 -1.393002 C 1.822640 -2.752620 0.033205 H 2.476972 -2.799730 -1.073130 H 1.667001 -3.804771 0.284048 N -0.303322 -3.825294 -1.621224 H 0.551776 -4.354087 -1.529224 H -1.001849 -4.169345 -2.266783 C -0.895795 1.396637 0.108771 H -1.803115 1.474306 0.710807 H -0.036175 1.715815 0.696562 H -0.995930 2.034245 -0.771417 O 2.702167 -2.201251 0.973427 H 2.998370 -1.323122 0.684109 C 2.177724 -0.913628 -3.321504 H 1.193013 -1.304038 -3.053665 H 2.515357 -1.341804 -4.270423 H 2.144735 0.177247 -3.387588 O 3.136218 -1.190986 -2.285604 O 3.233407 -2.586928 -2.101996 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_11_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_11_TS.log C -1.737395 -0.816336 -1.100172 C -0.293154 -2.622991 -0.766513 C 0.744654 -1.770346 -0.229393 C 0.456842 -0.426028 -0.213143 H 1.160525 0.311310 0.152332 N -0.735655 0.057240 -0.633403 N -1.478751 -2.145226 -1.151781 O -2.833211 -0.327809 -1.454911 C 2.058322 -2.314664 0.148780 H 2.600785 -2.619451 -0.978568 H 2.033480 -3.263657 0.689706 N -0.098414 -3.949063 -0.883473 H 0.804206 -4.375633 -0.735446 H -0.820283 -4.510178 -1.315997 C -1.030224 1.496037 -0.593262 H -1.873899 1.684097 0.073604 H -0.148911 2.023304 -0.229886 H -1.281910 1.847784 -1.595312 O 2.968658 -1.466535 0.792077 H 3.147412 -0.684652 0.244693 C 1.881402 -1.436392 -3.581595 H 0.976600 -1.816072 -3.101087 H 2.166825 -2.075890 -4.422618 H 1.723896 -0.409249 -3.921651 O 2.963186 -1.349552 -2.637448 O 3.227934 -2.632339 -2.111714 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_33_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_33_TS.log C -1.862944 -0.933221 -0.593068 C 0.256943 -0.688162 0.362474 C 0.917183 -0.958737 -0.893387 C 0.089144 -1.250017 -1.949619 H 0.475207 -1.478476 -2.935378 N -1.259654 -1.247857 -1.825712 N -1.074095 -0.667051 0.475934 O -3.113101 -0.915891 -0.530787 C 2.386599 -0.990922 -1.001795 H 2.778268 -1.993455 -0.286036 H 2.903797 -0.150228 -0.531806 N 0.970958 -0.429390 1.474478 H 1.973576 -0.542272 1.512470 H 0.478906 -0.298691 2.348355 C -2.129925 -1.534682 -2.973961 H -2.744586 -0.661390 -3.201528 H -1.506412 -1.779905 -3.833013 H -2.781674 -2.378369 -2.740320 O 2.946192 -1.214274 -2.264052 H 2.654196 -2.074888 -2.608940 C 1.997793 -4.626503 -1.050520 H 1.795862 -5.219466 -0.153105 H 2.104041 -5.278266 -1.921885 H 1.200873 -3.896622 -1.217471 O 3.268241 -3.960229 -0.929691 O 3.234500 -3.098936 0.187737 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_46_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_46_TS.log C -1.947040 -0.364278 -0.842505 C -0.298520 -1.719119 -1.802625 C 0.513961 -1.673600 -0.607245 C 0.023220 -0.898563 0.415302 H 0.543516 -0.791578 1.359022 N -1.159271 -0.246152 0.318473 N -1.479670 -1.099227 -1.880106 O -3.051612 0.223725 -0.873983 C 1.775705 -2.430195 -0.498366 H 2.573464 -1.990164 -1.398632 H 1.697363 -3.473958 -0.817064 N 0.096752 -2.424196 -2.881694 H 1.062392 -2.707454 -3.012442 H -0.472645 -2.355301 -3.715649 C -1.674359 0.558854 1.433976 H -1.822001 1.590189 1.108117 H -2.628166 0.152398 1.775589 H -0.949741 0.530342 2.247021 O 2.464198 -2.389088 0.719120 H 2.631397 -1.470206 0.985014 C 3.853410 -3.783410 -3.199483 H 3.535307 -4.267970 -2.271227 H 4.927736 -3.577486 -3.179263 H 3.599938 -4.408438 -4.060045 O 3.118076 -2.564167 -3.398118 O 3.409485 -1.669327 -2.343892 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_48_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_48_TS.log C -2.095126 -0.542300 -0.694695 C -0.128483 -0.730823 -1.944988 C 0.673944 -0.933425 -0.759774 C -0.017582 -0.966671 0.426773 H 0.479110 -1.117221 1.377605 N -1.359097 -0.787553 0.480587 N -1.447668 -0.531386 -1.885077 O -3.327554 -0.349160 -0.594289 C 2.134277 -1.117642 -0.842899 H 2.320460 -2.205296 -1.500133 H 2.647111 -0.394773 -1.483653 N 0.441559 -0.710915 -3.165662 H -0.160261 -0.640680 -3.975751 H 1.389563 -1.024745 -3.317037 C -2.078449 -0.804665 1.761450 H -2.550946 0.164202 1.934724 H -2.848688 -1.577856 1.740498 H -1.368562 -1.015849 2.560224 O 2.853847 -1.238193 0.350897 H 2.482789 -1.950181 0.896874 C 4.016915 -2.497987 -3.765586 H 3.429240 -3.015325 -4.529961 H 5.078429 -2.509250 -4.027837 H 3.670074 -1.466246 -3.644718 O 3.934896 -3.197328 -2.513560 O 2.581248 -3.298631 -2.134057 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_76_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_76_TS.log C -1.967236 -0.597529 -0.777223 C -0.049981 -1.042515 -2.041120 C 0.779889 -1.112558 -0.859479 C 0.126288 -0.952187 0.337873 H 0.647908 -0.985009 1.286578 N -1.205027 -0.712915 0.401428 N -1.356814 -0.773223 -1.974057 O -3.188543 -0.345271 -0.671985 C 2.234522 -1.342056 -0.947903 H 2.406084 -2.488612 -1.484571 H 2.744927 -0.709656 -1.680454 N 0.481303 -1.217018 -3.268244 H -0.158599 -1.240622 -4.052089 H 1.377788 -1.673850 -3.400709 C -1.883730 -0.523796 1.690142 H -2.318886 0.476277 1.737252 H -2.678164 -1.264162 1.800843 H -1.154794 -0.645722 2.490310 O 2.972021 -1.329501 0.241346 H 2.583868 -1.943197 0.886143 C 4.136486 -2.813213 -3.718369 H 4.155084 -2.554653 -4.780525 H 4.831463 -3.632493 -3.511524 H 4.379744 -1.937227 -3.109177 O 2.785209 -3.232102 -3.461963 O 2.666396 -3.606628 -2.105625 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_47_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_47_TS.log C -2.035089 -0.333147 -0.693608 C -0.502659 -1.768514 -1.722358 C 0.427283 -1.658534 -0.621276 C 0.048753 -0.812982 0.392841 H 0.666329 -0.648636 1.267256 N -1.135125 -0.154973 0.374202 N -1.679313 -1.136960 -1.724978 O -3.133468 0.265741 -0.651884 C 1.700457 -2.401830 -0.612404 H 2.375271 -1.981752 -1.623214 H 1.607982 -3.463816 -0.857135 N -0.219662 -2.544949 -2.786871 H -0.860131 -2.533101 -3.569968 H 0.710242 -2.902176 -2.954924 C -1.532476 0.723662 1.482397 H -1.705897 1.734571 1.108764 H -2.449841 0.350276 1.941298 H -0.731364 0.737009 2.220789 O 2.528264 -2.280028 0.508807 H 2.704650 -1.344342 0.699909 C 3.529212 -3.687834 -3.568664 H 4.350047 -4.398323 -3.699852 H 3.202859 -3.298060 -4.537618 H 2.696098 -4.168997 -3.045216 O 4.075398 -2.631444 -2.762760 O 3.106369 -1.617073 -2.618567 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_93_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_93_TS.log C -1.868568 -1.115298 -0.778614 C 0.200352 -2.187800 -0.938642 C 0.906221 -1.015129 -0.490092 C 0.135557 0.102767 -0.287168 H 0.574206 1.044971 0.022041 N -1.208398 0.083820 -0.445020 N -1.127066 -2.224424 -1.035127 O -3.115926 -1.109522 -0.847769 C 2.363832 -0.960703 -0.249830 H 2.964206 -1.066320 -1.381292 H 2.711012 0.019983 0.081817 N 0.886119 -3.323600 -1.237132 H 1.822296 -3.230484 -1.622906 H 0.338771 -4.071366 -1.647688 C -2.024418 1.285141 -0.218635 H -2.713147 1.114368 0.610865 H -1.364386 2.119552 0.015857 H -2.598762 1.512608 -1.118456 O 2.933877 -1.937683 0.583292 H 2.492867 -2.794696 0.461028 C 2.127960 -1.875437 -4.046092 H 1.741181 -2.783969 -4.515324 H 2.582744 -1.221619 -4.796191 H 1.327047 -1.352961 -3.514704 O 3.127335 -2.333031 -3.117933 O 3.676148 -1.217923 -2.448125 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_91_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_91_TS.log C -1.682846 -0.469158 -0.907191 C 0.589121 -0.453956 -1.450528 C 0.918989 -1.315647 -0.343238 C -0.148833 -1.781169 0.384474 H -0.014454 -2.467894 1.212684 N -1.418713 -1.398715 0.119163 N -0.655515 -0.036402 -1.681437 O -2.861853 -0.091907 -1.078523 C 2.288247 -1.752578 -0.004662 H 2.713670 -2.459214 -1.004100 H 2.321631 -2.483354 0.805711 N 1.560306 -0.013341 -2.286818 H 2.412750 -0.551760 -2.385202 H 1.258087 0.480600 -3.117879 C -2.548213 -1.891995 0.919165 H -3.275357 -2.378841 0.266914 H -2.173322 -2.607619 1.649896 H -3.031004 -1.058028 1.432168 O 3.274078 -0.781827 0.240002 H 3.149923 0.000062 -0.321570 C 1.335172 -3.634702 -3.279740 H 1.919634 -3.370150 -4.166063 H 0.760155 -2.775156 -2.925880 H 0.663488 -4.468147 -3.503629 O 2.199100 -4.128379 -2.242586 O 3.186821 -3.159231 -1.958316 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_88_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_88_TS.log C -1.822431 -1.127835 -0.677535 C 0.222513 -2.252734 -0.601377 C 0.958890 -1.022393 -0.462694 C 0.213815 0.128743 -0.538160 H 0.676287 1.108105 -0.488076 N -1.132625 0.101786 -0.665741 N -1.107728 -2.282238 -0.666456 O -3.070979 -1.109100 -0.719171 C 2.424596 -0.948890 -0.310968 H 2.933468 -1.415789 -1.406450 H 2.811787 0.071547 -0.306127 N 0.878744 -3.439921 -0.637919 H 1.835050 -3.463319 -0.973347 H 0.323231 -4.255574 -0.867214 C -1.919021 1.341215 -0.739272 H -2.583132 1.411262 0.124434 H -1.235672 2.189673 -0.749558 H -2.518387 1.340788 -1.651265 O 3.032415 -1.659310 0.737809 H 2.560303 -2.488235 0.919386 C 1.764766 -2.005752 -4.011915 H 2.088515 -3.018296 -4.270857 H 1.416457 -1.479413 -4.905043 H 0.970565 -2.034298 -3.261370 O 2.880195 -1.230837 -3.541449 O 3.484158 -1.896021 -2.451078 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_81_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_81_TS.log C -2.048719 -0.641601 -0.478649 C -0.234001 -1.997047 -1.055167 C 0.715546 -1.042963 -0.538488 C 0.182340 0.140392 -0.089799 H 0.811189 0.941020 0.283423 N -1.151665 0.366598 -0.072532 N -1.550839 -1.796551 -0.987147 O -3.275436 -0.424993 -0.371452 C 2.178574 -1.249212 -0.500050 H 2.575553 -1.391073 -1.731507 H 2.733738 -0.364600 -0.183825 N 0.189596 -3.158628 -1.607108 H -0.508995 -3.736629 -2.057911 H 1.127773 -3.225230 -1.982033 C -1.705469 1.631800 0.429361 H -2.312976 1.444853 1.316970 H -0.881162 2.298025 0.680655 H -2.328541 2.090972 -0.340084 O 2.688007 -2.356435 0.196428 H 2.121969 -3.135882 0.075773 C 3.918394 -3.715675 -2.804857 H 4.896409 -4.203907 -2.771361 H 3.398582 -3.970792 -3.733297 H 3.324786 -4.007725 -1.933496 O 4.208225 -2.307961 -2.766641 O 3.003576 -1.582871 -2.909281 charge=0 mult=2 mol=1m5hmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3OO_50_TS.log 26 Optimized geometry from 1m5hmC_r_CH3OO_50_TS.log C -1.869472 -0.499811 -0.838993 C 0.318967 0.273505 -0.550129 C 0.843307 -1.069247 -0.485565 C -0.074005 -2.073918 -0.618829 H 0.216480 -3.117068 -0.593462 N -1.396903 -1.822962 -0.788764 N -0.984510 0.519762 -0.718702 O -3.097851 -0.310263 -0.998629 C 2.290782 -1.344586 -0.254737 H 2.472478 -2.670394 -0.343148 H 2.669206 -1.134640 0.749378 N 1.138764 1.333896 -0.412450 H 2.142387 1.221948 -0.436404 H 0.758008 2.263502 -0.527433 C -2.365259 -2.917965 -0.930520 H -3.109704 -2.860837 -0.134003 H -2.870207 -2.845838 -1.895797 H -1.831588 -3.865351 -0.865721 O 3.177687 -0.795141 -1.182611 H 2.800425 -0.874006 -2.075997 C 2.314252 -3.820040 -2.870065 H 1.692810 -4.714259 -2.762393 H 2.857967 -3.844838 -3.818331 H 1.700191 -2.916102 -2.808747 O 3.337786 -3.798166 -1.860431 O 2.726179 -3.838528 -0.583802 charge=0 mult=2 mol=1m5hmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3O_7_TS.log 25 Optimized geometry from 1m5hmC_r_CH3O_7_TS.log C -1.504983 -0.173108 -0.525389 C 0.754748 0.265832 -0.926509 C 1.176534 -0.661509 0.094500 C 0.171149 -1.334048 0.738283 H 0.373220 -2.060668 1.515223 N -1.135752 -1.113604 0.455136 N -0.534358 0.492252 -1.196652 O -2.724368 0.010681 -0.743201 C 2.617157 -0.909106 0.374325 H 3.098591 -1.320601 -0.622709 H 3.176666 0.009192 0.583914 N 1.665307 0.958684 -1.637157 H 2.650995 0.743996 -1.590868 H 1.346043 1.543375 -2.398194 C -2.199925 -1.831460 1.169478 H -2.832566 -1.120932 1.705088 H -2.812340 -2.387686 0.457328 H -1.741970 -2.521950 1.876987 O 2.898983 -1.829296 1.402840 H 2.539347 -2.699723 1.165576 O 3.437917 -2.131796 -1.817096 C 2.274553 -2.898473 -2.010686 H 2.494732 -3.609899 -2.824519 H 1.413819 -2.289150 -2.322388 H 2.013329 -3.490353 -1.119572 charge=0 mult=2 mol=1m5hmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3O_17_TS.log 25 Optimized geometry from 1m5hmC_r_CH3O_17_TS.log C -1.809117 0.086815 -0.176802 C 0.447557 -0.105436 -0.757987 C 0.619847 -1.270323 0.075285 C -0.498991 -1.700713 0.737931 H -0.479804 -2.576738 1.376657 N -1.688506 -1.060620 0.632027 N -0.724858 0.532468 -0.855377 O -2.924009 0.653920 -0.236148 C 1.881766 -2.044975 0.149703 H 2.055647 -2.553166 -0.895970 H 1.809906 -2.882872 0.852986 N 1.473091 0.365335 -1.488851 H 2.407403 -0.000585 -1.368831 H 1.340403 1.197893 -2.046839 C -2.874503 -1.529094 1.360132 H -3.672528 -1.767638 0.654534 H -2.607259 -2.420480 1.926584 H -3.223197 -0.751243 2.042226 O 2.998891 -1.216310 0.421092 H 3.795257 -1.769712 0.449501 O 2.504413 -3.121362 -2.205496 C 3.784449 -2.582303 -2.428628 H 3.766554 -1.494204 -2.580462 H 4.492862 -2.842287 -1.628288 H 4.159018 -3.044953 -3.358315 charge=0 mult=2 mol=1m5hmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3O_6_TS.log 25 Optimized geometry from 1m5hmC_r_CH3O_6_TS.log C -1.439277 -0.073735 -0.632058 C -0.037053 -1.740672 -1.475933 C 0.632373 -1.902028 -0.208792 C 0.207049 -1.075634 0.797941 H 0.640820 -1.107131 1.789619 N -0.798528 -0.185053 0.616806 N -1.032248 -0.866407 -1.652584 O -2.364617 0.761324 -0.752340 C 1.748949 -2.871207 -0.041460 H 2.599887 -2.556563 -0.798016 H 1.481359 -3.887586 -0.350455 N 0.316385 -2.497611 -2.532182 H -0.116026 -2.316768 -3.428420 H 1.144254 -3.075950 -2.517455 C -1.252698 0.680374 1.713188 H -2.306710 0.489788 1.924189 H -0.656225 0.464661 2.598947 H -1.129316 1.728268 1.433000 O 2.315713 -2.950313 1.245462 H 2.700181 -2.091489 1.484645 O 3.656743 -1.855938 -1.567090 C 3.377831 -0.496888 -1.334321 H 2.445630 -0.167326 -1.815235 H 3.352500 -0.255558 -0.260477 H 4.207690 0.077762 -1.779519 charge=0 mult=2 mol=1m5hmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3O_TS0.log 25 Optimized geometry from 1m5hmC_r_CH3O_TS0.log C -1.404803 0.575089 0.420204 C 0.892424 0.876304 0.097348 C 1.055742 -0.472050 -0.386234 C -0.078254 -1.234098 -0.424435 H -0.058805 -2.260501 -0.771267 N -1.285872 -0.748436 -0.039604 N -0.297309 1.354983 0.476508 O -2.536404 0.986239 0.767341 C 2.371474 -0.997111 -0.868942 H 2.230009 -2.184500 -1.115644 H 2.700004 -0.584240 -1.828406 N 1.946191 1.715284 0.148321 H 1.820061 2.629788 0.561020 H 2.887476 1.362050 0.046297 C -2.494698 -1.581944 -0.088858 H -2.920961 -1.677844 0.911655 H -3.234195 -1.123727 -0.748482 H -2.227186 -2.567696 -0.468768 O 3.441378 -0.858838 0.032382 H 3.146764 -1.111621 0.923748 O 2.134739 -3.541101 -1.157157 C 2.237543 -3.951878 0.190581 H 2.270730 -5.052286 0.182116 H 3.164769 -3.595546 0.662196 H 1.370581 -3.639121 0.789679 charge=0 mult=2 mol=1m5hmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3O_28_TS.log 25 Optimized geometry from 1m5hmC_r_CH3O_28_TS.log C -1.614995 -0.127677 -0.203723 C 0.578936 0.239926 0.517100 C 0.969477 -1.109315 0.191643 C -0.006182 -1.899971 -0.347458 H 0.187240 -2.928197 -0.629876 N -1.268701 -1.444954 -0.552340 N -0.666850 0.685370 0.323306 O -2.793427 0.250410 -0.399534 C 2.347271 -1.626585 0.461869 H 2.405769 -2.770094 0.035514 H 2.587914 -1.745744 1.523366 N 1.467326 1.092998 1.064579 H 2.453546 0.872524 1.071256 H 1.191158 2.054338 1.213582 C -2.303789 -2.306335 -1.138663 H -2.679286 -1.859832 -2.061413 H -1.866872 -3.280832 -1.354971 H -3.132043 -2.422937 -0.437000 O 3.388427 -0.883849 -0.121892 H 3.144524 -0.653279 -1.034533 O 2.542852 -3.937780 -0.644370 C 2.791533 -3.550318 -1.979953 H 1.921440 -3.062823 -2.442143 H 3.672715 -2.898130 -2.064102 H 3.006619 -4.473510 -2.539845 charge=0 mult=2 mol=1m5hmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3O_27_TS.log 25 Optimized geometry from 1m5hmC_r_CH3O_27_TS.log C -1.618038 -0.180736 -0.070300 C 0.642627 0.396265 0.102313 C 1.056238 -0.796316 -0.594734 C 0.050954 -1.633122 -0.992483 H 0.257261 -2.555300 -1.523072 N -1.255451 -1.355349 -0.752105 N -0.644907 0.668805 0.339951 O -2.834333 0.036850 0.138694 C 2.490278 -1.086229 -0.910632 H 2.543840 -2.201937 -1.401544 H 2.919974 -0.452031 -1.693109 N 1.553745 1.302621 0.509748 H 1.240274 2.088727 1.063383 H 2.537358 1.071269 0.524572 C -2.319307 -2.271581 -1.183249 H -2.880192 -2.624796 -0.315624 H -3.001106 -1.755772 -1.862103 H -1.864024 -3.118807 -1.694830 O 3.366590 -1.044260 0.188088 H 2.959790 -1.504176 0.941716 O 2.619738 -3.524600 -1.717812 C 2.532804 -4.196927 -0.478486 H 1.545253 -4.082717 -0.009395 H 2.691646 -5.265750 -0.689368 H 3.317732 -3.876479 0.221782 charge=0 mult=2 mol=1m5hmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hmC_r_CH3O_25_TS.log 25 Optimized geometry from 1m5hmC_r_CH3O_25_TS.log C -1.455594 0.008204 -0.351185 C 0.863741 -0.149000 -0.578550 C 0.917221 -1.345161 0.221563 C -0.290996 -1.839977 0.636790 H -0.363198 -2.752475 1.218002 N -1.456781 -1.209213 0.358231 N -0.279160 0.496492 -0.818821 O -2.547973 0.587943 -0.538044 C 2.187206 -2.023882 0.600272 H 2.792535 -2.261547 -0.394757 H 2.012592 -2.995051 1.067997 N 2.003033 0.378973 -1.089036 H 2.796268 -0.235534 -1.252120 H 1.894258 1.139932 -1.748574 C -2.744360 -1.744899 0.820109 H -3.222326 -1.032406 1.495063 H -3.399117 -1.920728 -0.035399 H -2.563626 -2.683244 1.343515 O 3.064244 -1.298317 1.440664 H 3.132130 -0.378207 1.138137 O 3.484314 -2.315557 -1.659481 C 2.542934 -2.818517 -2.580831 H 1.636821 -2.196956 -2.627847 H 3.022657 -2.775170 -3.572417 H 2.272249 -3.863024 -2.375581 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_109_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_109_TS.log C 0.210856 0.785071 -0.161703 C -1.886050 1.822626 -0.115478 C -2.474886 0.715396 0.609787 C -1.626634 -0.332695 0.895597 H -1.979981 -1.215278 1.417076 N -0.327145 -0.320900 0.537035 N -0.595064 1.829902 -0.462536 O 1.420508 0.750622 -0.472529 C -3.901268 0.556519 0.883789 H -4.426679 0.282994 -0.280002 H -4.170266 -0.305180 1.501421 N -2.625637 2.884424 -0.469520 H -3.596177 2.962813 -0.199364 H -2.195683 3.632142 -0.997289 C 0.566193 -1.442971 0.856206 H 1.393587 -1.090636 1.474672 H -0.000725 -2.199741 1.397067 H 0.965505 -1.869309 -0.065836 C -3.177178 -1.447082 -2.152049 H -3.918130 -2.070413 -2.662281 H -3.033424 -1.786922 -1.122005 H -2.226201 -1.464507 -2.691170 O -3.587328 -0.069803 -2.170156 O -4.805154 0.057731 -1.465850 O -4.505896 1.747281 1.336741 O -5.934159 1.518542 1.435001 H -6.246562 1.808375 0.556166 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_18_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_18_TS.log C 0.314832 0.869382 0.181175 C -1.829938 1.576171 -0.431117 C -2.459286 0.604526 0.441455 C -1.594117 -0.207622 1.149389 H -1.967289 -0.974535 1.819174 N -0.257409 -0.095651 1.046269 N -0.501048 1.683347 -0.527115 O 1.560113 0.929835 0.112851 C -3.891152 0.331005 0.524509 H -4.124881 -0.546319 -0.422391 H -4.201041 -0.222913 1.416028 N -2.574266 2.404735 -1.177098 H -2.116104 3.080559 -1.773859 H -3.583134 2.395807 -1.103453 C 0.644546 -0.966610 1.812506 H 0.043372 -1.641753 2.420064 H 1.269380 -1.541984 1.127190 H 1.283568 -0.359627 2.456146 C -2.560351 -0.889902 -2.828648 H -2.785992 0.167140 -2.664586 H -3.144634 -1.280818 -3.667227 H -1.491117 -1.029105 -3.007778 O -2.839236 -1.649132 -1.638798 O -4.184576 -1.470488 -1.279837 O -4.791227 1.350576 0.182187 O -4.827034 2.344454 1.292503 H -5.613583 2.040591 1.783435 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_102_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_102_TS.log C 0.052254 0.456418 0.460175 C -2.162471 0.083709 1.116252 C -2.662395 1.085227 0.195058 C -1.702696 1.726121 -0.564830 H -1.977468 2.484237 -1.289888 N -0.391363 1.447733 -0.450312 N -0.858482 -0.190432 1.222979 O 1.277621 0.224996 0.522543 C -4.067991 1.363257 -0.085748 H -4.407188 0.493680 -1.007727 H -4.253609 2.311941 -0.598874 N -3.006677 -0.606391 1.895944 H -2.637195 -1.296387 2.536234 H -3.997267 -0.401038 1.887872 C 0.613769 2.146622 -1.263391 H 1.320319 2.662582 -0.610966 H 1.155200 1.424913 -1.877579 H 0.106467 2.868110 -1.902578 C -3.231006 -2.119405 -1.405294 H -3.453923 -1.956985 -0.347209 H -2.201733 -2.465491 -1.529715 H -3.933346 -2.837196 -1.839873 O -3.293169 -0.874156 -2.122767 O -4.569425 -0.312039 -1.964088 O -5.019239 1.091408 0.908457 O -4.925178 2.147844 1.955771 H -5.632576 2.754991 1.667511 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_17_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_17_TS.log C 0.278063 0.877851 0.372696 C -1.900868 0.332059 1.028052 C -2.477479 1.063616 -0.082820 C -1.570400 1.679440 -0.923783 H -1.902481 2.241667 -1.789583 N -0.241943 1.611917 -0.721663 N -0.579736 0.266885 1.221330 O 1.518351 0.830372 0.509721 C -3.889287 1.082584 -0.456297 H -4.048910 0.034826 -1.227060 H -4.174464 1.895930 -1.130591 N -2.687142 -0.308750 1.904370 H -3.694208 -0.257623 1.823742 H -2.264560 -0.810116 2.674375 C 0.705226 2.277066 -1.626984 H 1.359240 1.533340 -2.085745 H 0.141485 2.800058 -2.398474 H 1.311854 2.989550 -1.065490 C -2.458988 -2.382831 -1.133277 H -1.383141 -2.571514 -1.171666 H -3.016456 -3.268682 -1.452483 H -2.759093 -2.084022 -0.125314 O -2.679976 -1.303404 -2.058295 O -4.035133 -0.940087 -2.029914 O -4.851261 0.840410 0.534713 O -4.982270 2.061928 1.378985 H -5.757172 2.487013 0.965786 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_150_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_150_TS.log C 0.279663 1.294678 0.219631 C -1.693410 1.989611 -0.822494 C -2.493924 1.074028 -0.039079 C -1.795513 0.257573 0.827304 H -2.303219 -0.481944 1.433557 N -0.459407 0.347067 0.968501 N -0.370956 2.086825 -0.664442 O 1.513132 1.355599 0.404415 C -3.936053 0.939138 -0.217541 H -4.052262 0.258608 -1.331797 H -4.498657 1.852935 -0.430785 N -2.266292 2.793700 -1.734109 H -1.673581 3.384391 -2.302878 H -3.236188 2.702259 -2.000511 C 0.268838 -0.520815 1.904603 H 1.012053 -1.105593 1.359822 H 0.773611 0.088562 2.656327 H -0.443811 -1.187871 2.388013 C -2.476844 -2.072363 -1.693264 H -1.405248 -2.287100 -1.683571 H -3.019544 -2.844988 -2.246130 H -2.859094 -1.990627 -0.671724 O -2.596238 -0.806819 -2.369033 O -3.947522 -0.422854 -2.391210 O -4.598108 0.101494 0.690685 O -4.815368 0.858550 1.948163 H -5.752323 1.111377 1.849622 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_119_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_119_TS.log C 0.229045 0.281033 0.287242 C -1.862913 0.114406 1.315923 C -2.509015 0.840014 0.243471 C -1.693450 1.205940 -0.808511 H -2.090648 1.724249 -1.671894 N -0.371631 0.947959 -0.808032 N -0.548277 -0.120437 1.319952 O 1.461428 0.084111 0.249744 C -3.947206 1.088215 0.213462 H -4.459913 -0.075412 -0.104626 H -4.434914 1.309900 1.167911 N -2.572506 -0.337593 2.363616 H -3.581322 -0.306243 2.385617 H -2.101617 -0.884795 3.072293 C 0.488649 1.357429 -1.927314 H 1.260860 2.039543 -1.567439 H 0.964116 0.477982 -2.365141 H -0.124955 1.856905 -2.676169 C -3.285369 -1.601666 -2.193048 H -3.338262 -0.538356 -2.443702 H -4.032582 -2.167365 -2.757727 H -2.281972 -1.989647 -2.386037 O -3.490018 -1.788149 -0.780443 O -4.744198 -1.265079 -0.423697 O -4.416976 1.899987 -0.828365 O -4.172169 3.316246 -0.463591 H -5.041625 3.565601 -0.098024 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_133_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_133_TS.log C 0.324922 0.902956 0.009378 C -1.749825 1.977060 -0.050153 C -2.460041 0.737760 0.181509 C -1.675034 -0.394760 0.268403 H -2.116318 -1.373156 0.411058 N -0.331786 -0.338079 0.192122 N -0.416618 2.028710 -0.109953 O 1.572440 0.904530 -0.040289 C -3.917255 0.657398 0.217038 H -4.265001 0.747665 -1.044888 H -4.451815 1.492738 0.679465 N -2.416846 3.132871 -0.202580 H -1.894427 3.973900 -0.410064 H -3.423305 3.172793 -0.268691 C 0.493676 -1.548643 0.304748 H 1.161648 -1.460574 1.163343 H -0.161425 -2.409187 0.433702 H 1.089959 -1.671197 -0.601066 C -2.902305 -0.838381 -2.970685 H -1.856324 -0.953868 -3.265854 H -3.568006 -1.168516 -3.773801 H -3.103406 -1.395926 -2.051324 O -3.069653 0.572923 -2.740249 O -4.382009 0.815874 -2.301195 O -4.460565 -0.586705 0.565245 O -4.386218 -0.731676 2.040531 H -5.306093 -0.525418 2.290421 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_31_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_31_TS.log C 0.055984 1.357078 -0.077682 C -2.196567 1.729352 -0.585638 C -2.628212 0.668666 0.303047 C -1.618305 -0.012373 0.954156 H -1.840204 -0.835256 1.624527 N -0.320587 0.301458 0.790690 N -0.905938 2.043031 -0.736303 O 1.272687 1.609768 -0.196151 C -3.998461 0.186512 0.435319 H -4.189726 -0.520032 -0.662691 H -4.159245 -0.532668 1.242581 N -3.091259 2.428834 -1.298069 H -2.769608 3.177223 -1.897331 H -4.083692 2.285176 -1.166077 C 0.739676 -0.432955 1.495095 H 1.304930 0.253271 2.128147 H 0.279956 -1.207477 2.107857 H 1.414846 -0.888071 0.768421 C -2.123954 -2.187650 -1.723286 H -2.513359 -3.075439 -2.230594 H -2.204855 -2.298706 -0.638492 H -1.085655 -2.004731 -2.011485 O -2.839976 -1.017405 -2.159269 O -4.183581 -1.120648 -1.762854 O -5.051121 1.109315 0.313487 O -5.116756 1.926102 1.556520 H -4.574821 2.700331 1.310154 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_26_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_26_TS.log C 0.040613 0.814974 0.746414 C -2.199735 0.342407 1.223927 C -2.646816 0.936235 -0.020421 C -1.650390 1.442547 -0.831565 H -1.884422 1.892118 -1.790367 N -0.351569 1.400064 -0.484116 N -0.908330 0.310084 1.567719 O 1.258033 0.794612 1.021407 C -4.011351 0.885089 -0.534280 H -4.135859 -0.352801 -0.965539 H -4.195750 1.496036 -1.421667 N -3.081590 -0.204567 2.072398 H -4.075492 -0.144930 1.894070 H -2.750073 -0.608075 2.938570 C 0.693925 1.942599 -1.362594 H 1.392191 1.149126 -1.634417 H 0.222905 2.342796 -2.259531 H 1.236566 2.735111 -0.844426 C -2.033678 -1.664817 -2.379252 H -0.981629 -1.864648 -2.160680 H -2.162823 -0.634499 -2.722016 H -2.411926 -2.368620 -3.126701 O -2.716246 -1.861877 -1.127337 O -4.078638 -1.564381 -1.292085 O -5.078626 0.917534 0.379237 O -5.259178 2.315055 0.856394 H -4.728028 2.310314 1.675434 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_2_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_2_TS.log C 0.504457 0.568039 0.499020 C -1.574550 0.434824 1.560100 C -2.263373 0.935190 0.391167 C -1.473781 1.179157 -0.712207 H -1.895365 1.516164 -1.650550 N -0.134201 1.013910 -0.679028 N -0.248356 0.283912 1.588214 O 1.747991 0.444061 0.485784 C -3.717719 1.057384 0.355105 H -4.140437 -0.157360 0.190038 H -4.214103 1.364919 1.281276 N -2.255108 0.110239 2.672664 H -1.751255 -0.291655 3.452225 H -3.263816 0.089547 2.701880 C 0.699127 1.295219 -1.856331 H 1.418392 2.081386 -1.619660 H 1.239096 0.392960 -2.148816 H 0.054836 1.620178 -2.672399 C -2.941488 -1.873949 -1.746216 H -3.683514 -2.497694 -2.254385 H -1.934316 -2.265429 -1.912276 H -3.007832 -0.838977 -2.093555 O -3.133995 -1.934465 -0.322453 O -4.397544 -1.393648 -0.006738 O -4.151903 1.821423 -0.743494 O -5.600403 1.807292 -0.749961 H -5.791756 1.059183 -1.348117 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_111_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_111_TS.log C 0.508823 0.808092 0.593286 C -1.497652 0.167518 1.610726 C -2.282345 0.937095 0.670040 C -1.570752 1.564922 -0.330174 H -2.062902 2.129001 -1.111839 N -0.222915 1.514540 -0.385716 N -0.163806 0.141207 1.561070 O 1.756310 0.818074 0.520081 C -3.742372 0.949584 0.712355 H -4.086543 -0.198001 0.212738 H -4.211249 0.936359 1.702009 N -2.088512 -0.543981 2.587629 H -3.085482 -0.703204 2.611620 H -1.507866 -1.126999 3.176365 C 0.520933 2.203130 -1.449500 H 1.132533 1.482566 -1.995074 H -0.192382 2.669151 -2.128193 H 1.169348 2.965582 -1.013720 C -2.834066 -1.175850 -2.153353 H -2.994965 -0.094441 -2.185564 H -3.544849 -1.689437 -2.808245 H -1.806864 -1.414627 -2.441525 O -2.963694 -1.658363 -0.804966 O -4.252807 -1.344467 -0.326508 O -4.283165 1.958979 -0.104733 O -5.725255 1.828172 -0.076199 H -5.889439 1.224902 -0.826825 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_20_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_20_TS.log C 0.443121 0.650492 0.425889 C -1.764958 0.274767 1.104336 C -2.283959 1.178894 0.098587 C -1.341592 1.767854 -0.717612 H -1.630683 2.445765 -1.512644 N -0.021851 1.529081 -0.578930 N -0.454614 0.052421 1.243357 O 1.674834 0.462906 0.520358 C -3.698163 1.379057 -0.215010 H -4.042114 0.360844 -0.955789 H -3.910758 2.218400 -0.885447 N -2.592950 -0.384142 1.929781 H -3.589713 -0.216595 1.913552 H -2.204889 -1.020676 2.612938 C 0.967646 2.165756 -1.459385 H 1.659328 2.764832 -0.864487 H 1.529104 1.398893 -1.996024 H 0.444406 2.804312 -2.170076 C -2.573099 -2.112668 -1.432304 H -2.588541 -1.883507 -0.363561 H -1.551668 -2.323347 -1.760619 H -3.226818 -2.963536 -1.649092 O -2.980365 -0.966773 -2.197788 O -4.271833 -0.570693 -1.783675 O -4.515114 1.393063 0.930960 O -5.898260 1.343918 0.492301 H -6.174454 2.270755 0.624340 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_110_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_110_TS.log C 0.460840 0.788319 0.198518 C -1.403765 2.082816 -0.369267 C -2.289352 1.244820 0.408869 C -1.701319 0.153475 1.014244 H -2.283421 -0.561207 1.581625 N -0.375392 -0.080415 0.933617 N -0.090581 1.848901 -0.437063 O 1.684749 0.539092 0.161420 C -3.738362 1.426882 0.424846 H -4.171043 0.696165 -0.559749 H -4.136054 2.424222 0.217507 N -1.874115 3.130179 -1.066448 H -2.847728 3.394408 -1.065583 H -1.225635 3.697706 -1.595828 C 0.235755 -1.243019 1.592815 H 0.969240 -0.906849 2.328010 H -0.547436 -1.815577 2.087837 H 0.734522 -1.866753 0.849032 C -2.534557 -0.895554 -2.343208 H -2.136725 0.119306 -2.260438 H -3.007495 -1.042510 -3.319196 H -1.736767 -1.627687 -2.192280 O -3.479837 -1.155975 -1.291560 O -4.532084 -0.217309 -1.371334 O -4.309248 0.871049 1.587041 O -5.751267 0.917445 1.445411 H -5.936432 0.080066 0.976549 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_131_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_131_TS.log C 0.273042 0.940656 0.376669 C -1.724098 0.052797 1.206755 C -2.519236 0.832468 0.283285 C -1.807411 1.614270 -0.605842 H -2.313091 2.210863 -1.354867 N -0.463943 1.683829 -0.577498 N -0.391919 0.136774 1.239453 O 1.516032 1.054967 0.377042 C -3.974122 0.749428 0.209104 H -4.212529 -0.264985 -0.592162 H -4.509019 0.495308 1.128472 N -2.308321 -0.779375 2.086592 H -1.718401 -1.355889 2.672720 H -3.291415 -1.006504 2.042419 C 0.278249 2.529037 -1.523723 H 0.967820 1.912068 -2.102426 H -0.432495 3.013479 -2.191793 H 0.846100 3.283735 -0.976750 C -2.394478 -2.429557 -1.240197 H -2.912816 -3.353027 -1.515800 H -2.431052 -2.279316 -0.158064 H -1.358330 -2.452632 -1.587128 O -2.988475 -1.310095 -1.921677 O -4.313471 -1.149147 -1.481971 O -4.617218 1.765534 -0.515442 O -4.644484 2.991747 0.320014 H -5.528183 2.920457 0.727599 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_23_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_23_TS.log C 0.468070 0.982343 0.027293 C -1.632574 1.902538 0.487578 C -2.264014 0.600880 0.475571 C -1.440876 -0.461908 0.169530 H -1.819647 -1.473098 0.094243 N -0.118294 -0.299663 -0.046760 N -0.321213 2.051993 0.285387 O 1.700274 1.079778 -0.158433 C -3.704565 0.444230 0.654391 H -4.211714 0.818784 -0.477429 H -4.192791 1.111057 1.372507 N -2.349101 3.017390 0.714079 H -1.884515 3.913900 0.653144 H -3.357103 3.013069 0.767107 C 0.749227 -1.444978 -0.353609 H 1.235613 -1.289911 -1.318201 H 1.513060 -1.547458 0.419554 H 0.138310 -2.345920 -0.389879 C -3.145724 -0.162708 -2.930465 H -2.176254 -0.108806 -3.432778 H -3.937823 -0.391232 -3.650304 H -3.119855 -0.914767 -2.136577 O -3.347663 1.146137 -2.369830 O -4.565317 1.157988 -1.658597 O -4.066499 -0.899234 0.861318 O -5.512921 -0.967163 0.903510 H -5.737270 -1.101466 -0.037945 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_137_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_137_TS.log C 0.436417 0.811238 0.247414 C -1.461543 1.995737 -0.439536 C -2.340309 1.128047 0.311534 C -1.727152 0.088138 0.979180 H -2.301606 -0.641339 1.535687 N -0.389082 -0.074855 0.974769 N -0.136114 1.826174 -0.441372 O 1.670899 0.619139 0.269099 C -3.798091 1.222619 0.260990 H -4.151777 0.338995 -0.630734 H -4.242791 2.154743 -0.097009 N -1.947264 3.008835 -1.176615 H -1.300206 3.608111 -1.671454 H -2.928432 3.241881 -1.204138 C 0.246963 -1.185969 1.696078 H 0.946517 -0.792473 2.435623 H -0.527145 -1.767926 2.194485 H 0.789478 -1.819476 0.991957 C -2.353713 -1.000762 -2.443411 H -2.141141 0.070883 -2.400792 H -2.835612 -1.256421 -3.392327 H -1.431965 -1.574764 -2.316237 O -3.190103 -1.392986 -1.342236 O -4.390554 -0.651059 -1.385712 O -4.370258 0.809464 1.480218 O -5.805151 0.697121 1.284397 H -6.121119 1.532762 1.677283 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_146_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_146_TS.log C 0.180505 0.729768 0.761073 C -1.877572 -0.090628 1.508222 C -2.597983 0.612662 0.467613 C -1.815253 1.301440 -0.437436 H -2.256729 1.822716 -1.278234 N -0.476070 1.370463 -0.316933 N -0.551615 0.003491 1.637631 O 1.419371 0.856465 0.853214 C -4.045854 0.512095 0.300092 H -4.216287 -0.683741 -0.214164 H -4.653748 0.468547 1.207833 N -2.527731 -0.857204 2.400288 H -1.985090 -1.377871 3.077222 H -3.504216 -1.093925 2.299727 C 0.339580 2.118072 -1.283956 H 0.861750 2.931392 -0.776891 H 1.073309 1.449477 -1.737364 H -0.316068 2.522412 -2.053920 C -2.564237 -1.517066 -2.360805 H -1.485309 -1.608784 -2.509237 H -2.876901 -0.474117 -2.465000 H -3.105809 -2.152576 -3.067947 O -2.793899 -1.970544 -1.014113 O -4.160117 -1.841428 -0.711543 O -4.620830 1.333355 -0.682509 O -4.922495 2.651590 -0.079692 H -4.135518 3.169268 -0.334621 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_38_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_38_TS.log C 0.520502 0.738593 0.459172 C -1.536349 0.523824 1.549625 C -2.265021 0.947248 0.373997 C -1.502189 1.189980 -0.748633 H -1.951590 1.466746 -1.693655 N -0.155468 1.099251 -0.727138 N -0.203713 0.450762 1.566842 O 1.768711 0.688442 0.435577 C -3.723802 0.990264 0.352867 H -4.078046 -0.255727 0.268538 H -4.227432 1.328415 1.265052 N -2.186976 0.193494 2.678654 H -3.191838 0.100717 2.712192 H -1.653719 -0.161292 3.461497 C 0.646744 1.373126 -1.927716 H 1.229274 0.488119 -2.189921 H -0.024513 1.628508 -2.746764 H 1.327072 2.204552 -1.735071 C -2.928626 -1.915030 -1.730657 H -3.088292 -0.889645 -2.076571 H -3.668412 -2.589374 -2.173184 H -1.915425 -2.244612 -1.975482 O -3.002161 -1.971644 -0.295367 O -4.268860 -1.508480 0.116392 O -4.210693 1.652150 -0.788925 O -5.648766 1.477140 -0.825318 H -5.735686 0.641289 -1.323904 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_49_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_49_TS.log C 0.201879 0.702258 0.656102 C -1.896789 0.139369 1.517774 C -2.577967 0.676119 0.358790 C -1.760114 1.152984 -0.646204 H -2.174123 1.538848 -1.569795 N -0.419665 1.176794 -0.524479 N -0.567783 0.185057 1.641920 O 1.445772 0.776301 0.734444 C -4.027995 0.613338 0.197342 H -4.250677 -0.636210 -0.136022 H -4.635665 0.732491 1.098393 N -2.590529 -0.416076 2.524646 H -3.584460 -0.583788 2.468108 H -2.084687 -0.821806 3.301136 C 0.434722 1.707040 -1.596038 H 0.995531 2.568550 -1.228999 H 1.135017 0.936036 -1.921476 H -0.198453 2.005910 -2.430403 C -2.572766 -1.920712 -2.048461 H -3.122531 -2.640442 -2.662430 H -1.496471 -2.096585 -2.121332 H -2.813605 -0.896840 -2.348301 O -2.887608 -2.117225 -0.657765 O -4.253347 -1.857221 -0.452779 O -4.568265 1.300463 -0.901303 O -4.788192 2.713656 -0.515270 H -3.968609 3.137093 -0.834520 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_42_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_42_TS.log C 0.403488 0.801225 -0.029754 C -1.600184 1.973513 0.268271 C -2.367159 0.749795 0.335883 C -1.651787 -0.415693 0.155253 H -2.139757 -1.381687 0.141651 N -0.314004 -0.415054 -0.012292 N -0.273568 1.965263 0.108545 O 1.643366 0.752995 -0.178882 C -3.825408 0.722424 0.434165 H -4.231732 0.626862 -0.801208 H -4.330450 1.612333 0.818693 N -2.194774 3.174970 0.361913 H -1.626321 4.008694 0.295335 H -3.191760 3.286187 0.470549 C 0.431510 -1.668016 -0.195454 H 1.165339 -1.781157 0.604657 H -0.272363 -2.499058 -0.170459 H 0.949302 -1.651185 -1.156034 C -2.540542 0.885282 -3.137459 H -2.342699 1.691521 -2.426174 H -3.082627 1.268708 -4.007601 H -1.603049 0.416351 -3.448207 O -3.291803 -0.167840 -2.510880 O -4.502881 0.359692 -2.012496 O -4.259717 -0.445561 1.088934 O -5.703778 -0.521574 0.949340 H -5.995268 -0.276544 1.847642 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_53_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_53_TS.log C 0.364951 0.186814 0.355659 C -1.668588 0.474603 1.475805 C -2.285381 1.075875 0.313564 C -1.494428 1.148602 -0.813237 H -1.869499 1.548074 -1.746522 N -0.211954 0.727522 -0.813921 N -0.394804 0.073356 1.470498 O 1.561020 -0.173611 0.312526 C -3.693291 1.465815 0.299850 H -4.331873 0.350864 0.119714 H -4.116364 1.838474 1.238608 N -2.359099 0.304804 2.616018 H -3.344480 0.509685 2.691120 H -1.909706 -0.158922 3.394504 C 0.616954 0.814623 -2.023960 H 0.970393 -0.180632 -2.299035 H 0.014295 1.226871 -2.832364 H 1.477051 1.460420 -1.837510 C -3.493268 -1.509017 -1.867673 H -3.389932 -0.472108 -2.199617 H -4.344875 -1.986328 -2.362432 H -2.573340 -2.064422 -2.068843 O -3.655737 -1.561541 -0.439866 O -4.799900 -0.819602 -0.080964 O -3.985546 2.323672 -0.775169 O -5.423610 2.506079 -0.816709 H -5.524341 3.367689 -0.368740 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_16_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_16_TS.log C 0.435629 0.688524 0.485166 C -1.800003 0.499203 1.148933 C -2.253786 1.307547 0.036070 C -1.269685 1.749093 -0.822608 H -1.510242 2.341261 -1.698354 N 0.033277 1.463221 -0.626841 N -0.505490 0.232027 1.344476 O 1.654670 0.457487 0.631210 C -3.651825 1.530157 -0.327604 H -4.052869 0.431274 -0.903643 H -3.815776 2.267817 -1.119376 N -2.676789 -0.025427 2.019319 H -3.662080 0.193722 1.967490 H -2.334181 -0.595909 2.780708 C 1.069388 1.943788 -1.551356 H 1.779934 2.574076 -1.013702 H 1.600378 1.093367 -1.982724 H 0.591174 2.519750 -2.342649 C -2.585851 -2.061317 -1.324163 H -1.624789 -2.300896 -1.787354 H -3.244975 -2.935090 -1.340238 H -2.435950 -1.716075 -0.298247 O -3.135615 -1.010523 -2.135712 O -4.367211 -0.593938 -1.581314 O -4.478763 1.757124 0.790905 O -5.855701 1.783848 0.337445 H -6.125973 0.853855 0.464945 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_19_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_19_TS.log C 0.383419 1.041382 0.209231 C -1.776049 1.836038 -0.217087 C -2.377393 0.769611 0.556989 C -1.498774 -0.141111 1.103093 H -1.853920 -0.991377 1.674059 N -0.163930 -0.032160 0.948198 N -0.450932 1.951664 -0.345693 O 1.626293 1.107612 0.099269 C -3.809004 0.479997 0.622079 H -4.093365 -0.120984 -0.497484 H -4.097362 -0.282477 1.353593 N -2.538938 2.738788 -0.853049 H -3.542121 2.754759 -0.730674 H -2.092046 3.472351 -1.386854 C 0.756433 -1.015499 1.535660 H 1.341328 -1.489395 0.745381 H 1.433249 -0.517602 2.232256 H 0.172620 -1.768292 2.063941 C -2.171110 -1.071991 -2.493976 H -1.925868 -0.042484 -2.222607 H -2.597894 -1.110215 -3.501133 H -1.277973 -1.700009 -2.435551 O -3.087035 -1.644614 -1.545786 O -4.267972 -0.868839 -1.511933 O -4.599069 1.640788 0.722576 O -5.981645 1.265262 0.491573 H -6.317846 1.178821 1.403981 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_35_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_35_TS.log C 0.154974 -0.042401 0.458880 C -1.948955 0.723219 1.139390 C -2.259114 1.212438 -0.188687 C -1.285138 1.008344 -1.142723 H -1.431012 1.319663 -2.171110 N -0.113485 0.406195 -0.854630 N -0.779317 0.141294 1.420742 O 1.254731 -0.592792 0.679527 C -3.559891 1.721208 -0.621725 H -4.303157 0.669694 -0.821294 H -3.570383 2.184922 -1.613750 N -2.840938 0.828653 2.136481 H -3.718307 1.312819 2.004771 H -2.605152 0.464888 3.050128 C 0.912912 0.193871 -1.884778 H 1.829525 0.716849 -1.605957 H 1.124121 -0.872785 -1.978293 H 0.542760 0.580292 -2.833470 C -3.592427 -2.131785 -0.386950 H -3.333364 -1.541201 0.495217 H -2.738157 -2.737253 -0.701782 H -4.456358 -2.770391 -0.177084 O -3.870970 -1.273119 -1.505033 O -4.917648 -0.389592 -1.159220 O -4.183922 2.527519 0.349352 O -5.560441 2.738888 -0.059983 H -5.512538 3.630439 -0.454424 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_145_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_145_TS.log C 0.203222 1.263581 0.228968 C -1.792782 2.109149 -0.647071 C -2.578833 1.083519 0.005825 C -1.859495 0.143050 0.716555 H -2.354993 -0.683605 1.210866 N -0.520218 0.210525 0.838759 N -0.466887 2.182366 -0.504601 O 1.440995 1.295986 0.390569 C -4.025259 0.967776 -0.167755 H -4.154296 0.486560 -1.382102 H -4.600802 1.895926 -0.216663 N -2.377982 3.042786 -1.415901 H -3.351898 2.998316 -1.677771 H -1.790837 3.711355 -1.897333 C 0.229598 -0.792033 1.608190 H 0.744637 -0.309210 2.440583 H -0.468683 -1.537044 1.987186 H 0.966531 -1.272181 0.962084 C -2.570852 -1.725187 -2.158482 H -1.497689 -1.928176 -2.198855 H -3.115902 -2.398577 -2.826832 H -2.939347 -1.821242 -1.133009 O -2.709192 -0.364957 -2.608142 O -4.063371 0.004703 -2.543733 O -4.672145 -0.014177 0.598992 O -5.034738 0.571624 1.908891 H -4.281004 0.296263 2.464291 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_138_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_138_TS.log C 0.409432 0.735013 0.419759 C -1.605027 0.146910 1.454863 C -2.378489 0.921648 0.510730 C -1.654943 1.556552 -0.477316 H -2.142851 2.131501 -1.253876 N -0.309208 1.493991 -0.530554 N -0.272136 0.083379 1.391041 O 1.654692 0.695733 0.324040 C -3.840423 0.926353 0.480368 H -4.151728 0.058789 -0.443833 H -4.375167 0.572114 1.365769 N -2.203641 -0.554290 2.432855 H -1.629014 -1.052901 3.099194 H -3.196446 -0.501823 2.605802 C 0.445318 2.180351 -1.588464 H 1.011687 1.450296 -2.169424 H -0.258249 2.701381 -2.236680 H 1.137011 2.897085 -1.142247 C -2.325983 -1.833624 -1.628024 H -2.826714 -2.757448 -1.934327 H -2.210561 -1.805162 -0.541154 H -1.350605 -1.748541 -2.114521 O -3.069787 -0.692260 -2.085796 O -4.333091 -0.680870 -1.455838 O -4.328997 2.172054 0.040516 O -5.755724 2.036453 -0.194624 H -6.125130 2.399283 0.632671 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_51_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_51_TS.log C 0.327058 0.089951 0.387280 C -1.772186 0.309486 1.394307 C -2.301416 1.030316 0.257904 C -1.439906 1.187999 -0.806429 H -1.747017 1.678864 -1.721074 N -0.165194 0.745028 -0.762295 N -0.506607 -0.113431 1.435111 O 1.518720 -0.286792 0.387743 C -3.695654 1.462005 0.206913 H -4.358913 0.374199 -0.038881 H -4.140792 1.806319 1.146713 N -2.541248 0.052134 2.467371 H -3.538821 0.207828 2.464281 H -2.158833 -0.519434 3.209198 C 0.746470 0.934513 -1.898614 H 1.601880 1.537895 -1.589238 H 1.102131 -0.035485 -2.250444 H 0.208575 1.441295 -2.698654 C -3.432342 -1.495488 -1.976580 H -3.270176 -0.459539 -2.287759 H -4.259896 -1.940113 -2.538087 H -2.518640 -2.079645 -2.114799 O -3.701891 -1.554897 -0.565380 O -4.846342 -0.780982 -0.283386 O -3.925433 2.371978 -0.839150 O -5.353608 2.611740 -0.908675 H -5.432614 3.460522 -0.433065 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_52_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_52_TS.log C 0.349093 1.120549 -0.151002 C -1.723503 1.982715 0.508040 C -2.315648 0.663653 0.559181 C -1.492712 -0.377229 0.184024 H -1.847493 -1.399146 0.148940 N -0.202026 -0.178905 -0.157903 N -0.442229 2.168101 0.179557 O 1.553394 1.252889 -0.458435 C -3.728016 0.461751 0.873704 H -4.346519 0.769720 -0.224592 H -4.175981 1.144912 1.602989 N -2.443249 3.079327 0.801718 H -3.437695 3.050851 0.972341 H -2.007074 3.986737 0.705031 C 0.665575 -1.299672 -0.545380 H 0.085903 -2.221018 -0.505229 H 1.038503 -1.142432 -1.559024 H 1.511870 -1.365673 0.140766 C -3.401332 -0.144829 -2.752643 H -4.224753 -0.402158 -3.426154 H -3.294868 -0.902675 -1.971365 H -2.467334 -0.042779 -3.311527 O -3.626902 1.148163 -2.165279 O -4.793494 1.095412 -1.374930 O -4.007254 -0.880650 1.184233 O -5.447356 -1.019757 1.284338 H -5.580960 -0.980658 2.250366 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_37_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_37_TS.log C 0.475502 1.026676 0.203924 C -1.614992 2.063193 0.364213 C -2.304289 0.791525 0.370959 C -1.505701 -0.323908 0.237186 H -1.922943 -1.321667 0.191637 N -0.161113 -0.232548 0.158667 N -0.283804 2.144084 0.299572 O 1.723502 1.059835 0.145453 C -3.762407 0.707189 0.399998 H -4.122195 0.991613 -0.814556 H -4.289759 1.464184 0.990169 N -2.298035 3.219367 0.437189 H -3.304680 3.257043 0.371058 H -1.788051 4.089737 0.362113 C 0.677961 -1.431649 0.027068 H 1.262588 -1.372278 -0.892591 H 1.357387 -1.501805 0.878537 H 0.033252 -2.309185 -0.002918 C -2.730603 -0.107374 -3.048201 H -1.694500 -0.091119 -3.396518 H -3.408352 -0.347057 -3.873453 H -2.845685 -0.830140 -2.235403 O -2.982929 1.225152 -2.569932 O -4.291039 1.285836 -2.046601 O -4.204931 -0.591008 0.705780 O -5.648300 -0.609023 0.568707 H -5.932074 -0.544174 1.500524 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_14_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_14_TS.log C 0.546081 0.598621 0.464150 C -1.433160 0.811237 1.694979 C -2.203869 1.103501 0.505436 C -1.506438 1.057972 -0.684680 H -1.999263 1.214620 -1.635691 N -0.179700 0.821045 -0.726923 N -0.116620 0.589874 1.644628 O 1.777963 0.408859 0.377344 C -3.650019 1.309230 0.522414 H -4.158160 0.123682 0.374403 H -4.108196 1.669466 1.448230 N -2.015681 0.753279 2.904299 H -3.010434 0.859887 3.036202 H -1.450488 0.517834 3.709211 C 0.547993 0.786177 -2.002792 H -0.161768 0.944665 -2.813558 H 1.307126 1.570528 -2.016952 H 1.033575 -0.183780 -2.122554 C -3.901169 -1.172760 -2.139552 H -3.946108 -0.084311 -2.237933 H -4.854122 -1.626645 -2.428379 H -3.086901 -1.574457 -2.748615 O -3.568559 -1.534799 -0.787991 O -4.570309 -1.043932 0.076041 O -4.063940 2.068060 -0.591238 O -5.511064 2.019022 -0.661411 H -5.658540 1.215362 -1.198198 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_50_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_50_TS.log C 0.200329 1.177644 0.349821 C -1.887545 2.175608 0.020420 C -2.577835 0.912462 0.173785 C -1.768387 -0.191156 0.356416 H -2.186383 -1.186542 0.445511 N -0.429121 -0.086935 0.446499 N -0.560166 2.274985 0.127855 O 1.442346 1.225198 0.468328 C -4.026659 0.786273 0.037550 H -4.228466 0.863613 -1.257087 H -4.635069 1.610577 0.419658 N -2.570934 3.306841 -0.221828 H -3.556420 3.305126 -0.441382 H -2.054120 4.161801 -0.381288 C 0.416962 -1.268875 0.664026 H 1.133070 -1.361944 -0.154242 H 0.960260 -1.165160 1.604961 H -0.219126 -2.152416 0.700151 C -2.564624 -0.600936 -3.035482 H -3.111646 -0.956666 -3.913806 H -2.832629 -1.188252 -2.152539 H -1.486592 -0.644318 -3.210159 O -2.848509 0.791771 -2.808410 O -4.214457 0.941525 -2.515138 O -4.581735 -0.467840 0.334353 O -4.814691 -0.549621 1.795462 H -4.029752 -1.048929 2.090339 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_41_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_41_TS.log C 0.381515 0.447532 0.261571 C -1.666025 0.364611 1.391595 C -2.382546 0.866737 0.240619 C -1.619618 1.094062 -0.886019 H -2.068864 1.427525 -1.812626 N -0.283434 0.913181 -0.894299 N -0.342046 0.185881 1.375055 O 1.620284 0.291984 0.207658 C -3.839008 0.986277 0.191425 H -4.237804 -0.128555 -0.356623 H -4.386726 1.031091 1.136616 N -2.309098 0.045762 2.527275 H -3.300272 0.188544 2.650556 H -1.772101 -0.284751 3.317838 C 0.515604 1.168875 -2.101063 H 1.019380 0.251316 -2.410155 H -0.147861 1.510487 -2.894791 H 1.264389 1.934841 -1.891702 C -2.574852 -2.443191 -0.832811 H -3.141778 -3.378803 -0.797914 H -2.420428 -2.053610 0.176884 H -1.613433 -2.597928 -1.329881 O -3.262236 -1.478240 -1.646931 O -4.499764 -1.161431 -1.045362 O -4.227128 2.021358 -0.681134 O -5.667160 1.947783 -0.849782 H -5.968563 2.651876 -0.244658 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_115_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_115_TS.log C 0.198803 0.873513 0.668825 C -1.789671 0.034234 1.566782 C -2.585197 0.653092 0.527633 C -1.874733 1.325276 -0.447075 H -2.377390 1.790327 -1.286300 N -0.534448 1.445842 -0.398461 N -0.462626 0.174273 1.620151 O 1.436968 1.034321 0.682598 C -4.033580 0.484251 0.438435 H -4.176139 -0.747898 0.007559 H -4.596851 0.476480 1.375396 N -2.368435 -0.699219 2.532336 H -1.777224 -1.159962 3.211748 H -3.343612 -0.959015 2.504228 C 0.206714 2.179598 -1.433672 H 0.727578 3.026692 -0.983744 H 0.937984 1.516521 -1.899016 H -0.498017 2.535134 -2.184215 C -2.617929 -1.615101 -2.190972 H -2.984233 -0.592996 -2.323962 H -3.170375 -2.307636 -2.833173 H -1.546614 -1.666726 -2.401200 O -2.745597 -2.011257 -0.813175 O -4.095955 -1.926396 -0.433514 O -4.689872 1.212808 -0.565939 O -5.027225 2.553160 -0.035777 H -4.281058 3.088443 -0.365795 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_120_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_120_TS.log C 0.621842 0.772761 0.692923 C -1.511124 0.755309 1.655474 C -2.148042 0.968632 0.375094 C -1.303318 1.034229 -0.711829 H -1.681535 1.157128 -1.719014 N 0.037158 0.950297 -0.580716 N -0.182952 0.674711 1.776881 O 1.867564 0.706658 0.766395 C -3.602966 1.018227 0.217441 H -4.026627 -0.178781 0.071437 H -4.185165 1.373077 1.074082 N -2.234597 0.621280 2.779728 H -1.753228 0.481228 3.657961 H -3.241642 0.679347 2.793372 C 0.926389 1.040282 -1.746649 H 1.521694 0.129045 -1.826589 H 0.319439 1.163264 -2.642494 H 1.595747 1.895123 -1.634345 C -3.945847 -1.423881 -2.504572 H -3.100397 -0.758181 -2.311815 H -4.360673 -1.237140 -3.498555 H -3.647257 -2.471203 -2.403269 O -5.022260 -1.130360 -1.593038 O -4.572438 -1.320415 -0.267032 O -3.966750 1.688801 -0.966554 O -5.412717 1.635423 -1.095512 H -5.532413 0.745173 -1.498160 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_13_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_13_TS.log C 0.523245 1.191958 0.081204 C -1.484486 2.076161 0.894201 C -2.188004 0.834170 0.659232 C -1.450807 -0.167309 0.061380 H -1.897625 -1.117134 -0.203201 N -0.140401 -0.017697 -0.220910 N -0.184200 2.212107 0.621331 O 1.743906 1.275111 -0.172210 C -3.617105 0.675391 0.913708 H -4.193976 1.047709 -0.188872 H -4.075083 1.317370 1.672226 N -2.119477 3.146317 1.399970 H -3.108906 3.149092 1.597456 H -1.604017 4.006432 1.531204 C 0.633684 -1.097600 -0.848795 H 1.051061 -0.748099 -1.794702 H 1.448566 -1.399701 -0.188475 H -0.028156 -1.943780 -1.028659 C -3.939675 -0.612003 -2.476826 H -4.906692 -0.717704 -2.978081 H -3.923814 -1.184148 -1.544714 H -3.130417 -0.938538 -3.135393 O -3.666939 0.775119 -2.211199 O -4.663344 1.280482 -1.349369 O -3.948261 -0.680439 1.108327 O -5.392851 -0.798948 1.103567 H -5.582832 -0.900511 0.150005 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_48_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_48_TS.log C 0.573650 1.019167 0.965388 C -1.673907 0.420345 1.230730 C -2.089521 1.300423 0.159644 C -1.081555 2.012200 -0.454466 H -1.290292 2.690471 -1.274250 N 0.208573 1.897276 -0.081625 N -0.392228 0.311417 1.595656 O 1.782698 0.935997 1.268404 C -3.435853 1.378321 -0.411888 H -3.605065 0.362967 -1.174565 H -3.593499 2.215252 -1.099382 N -2.567705 -0.329719 1.894312 H -3.560024 -0.234437 1.727941 H -2.247506 -0.929116 2.643241 C 1.268761 2.664629 -0.749909 H 0.815471 3.288052 -1.519750 H 1.783814 3.293262 -0.021503 H 1.987694 1.980288 -1.203994 C -4.869413 -2.209459 -0.506955 H -5.842023 -2.522939 -0.118342 H -4.225091 -1.868045 0.307196 H -4.394598 -3.027077 -1.056740 O -5.162010 -1.120826 -1.399846 O -3.953852 -0.627822 -1.946541 O -4.455915 1.294416 0.558632 O -5.739692 1.356130 -0.118140 H -5.820378 0.443101 -0.479767 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_11_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_11_TS.log C 0.497487 0.400197 0.602103 C -1.536060 0.680310 1.727275 C -2.225357 1.028677 0.503606 C -1.460960 0.991850 -0.644788 H -1.890134 1.199956 -1.616462 N -0.145183 0.699507 -0.619575 N -0.231129 0.393835 1.742942 O 1.720818 0.147199 0.578593 C -3.661785 1.288057 0.437491 H -4.199957 0.139396 0.159131 H -4.173753 1.589706 1.355587 N -2.185245 0.628684 2.902512 H -3.168584 0.836986 2.993503 H -1.668246 0.385942 3.737045 C 0.652739 0.665492 -1.853144 H 1.085827 -0.327867 -1.982928 H 0.003118 0.896733 -2.696570 H 1.456842 1.401178 -1.792954 C -3.856350 -0.975437 -2.430059 H -3.025243 -1.363184 -3.025265 H -3.855766 0.118270 -2.445767 H -4.808201 -1.366042 -2.802823 O -3.612892 -1.452200 -1.095415 O -4.639635 -0.982445 -0.248883 O -3.967636 2.149470 -0.635641 O -5.408016 2.178763 -0.796204 H -5.557353 1.435761 -1.413535 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_103_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_103_TS.log C 0.644358 1.561690 0.607565 C -1.621735 1.977200 0.201401 C -1.978079 0.605596 0.492378 C -0.933259 -0.231544 0.810458 H -1.097836 -1.281457 1.025737 N 0.342608 0.205425 0.866072 N -0.359381 2.408973 0.277768 O 1.836422 1.925849 0.693602 C -3.321765 0.045779 0.337575 H -3.596311 0.028207 -0.941095 H -3.429421 -1.005800 0.619871 N -2.557194 2.862900 -0.178394 H -3.539737 2.627525 -0.167435 H -2.284170 3.818378 -0.366117 C 1.447487 -0.699221 1.211944 H 2.181114 -0.708097 0.403998 H 1.930684 -0.359832 2.130051 H 1.047230 -1.702151 1.355043 C -5.450866 -1.735881 -2.211953 H -6.146622 -1.104399 -2.772936 H -5.653556 -1.674189 -1.138473 H -5.520436 -2.773045 -2.551730 O -4.094762 -1.348005 -2.483340 O -3.932324 0.016373 -2.154477 O -4.308179 0.864121 0.928050 O -5.602613 0.249938 0.726345 H -5.831945 0.529398 -0.182349 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_47_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_47_TS.log C 0.723531 1.107673 0.405836 C -1.247351 1.038145 -0.855592 C -2.070010 1.215929 0.321842 C -1.388626 1.340345 1.513276 H -1.916072 1.474728 2.450897 N -0.043296 1.295824 1.579664 N 0.086974 0.993273 -0.782837 O 1.966611 1.059143 0.517569 C -3.532098 1.141472 0.364107 H -3.885379 -0.092067 0.294633 H -3.979778 1.459067 1.311101 N -1.802270 0.905429 -2.070205 H -1.203349 0.779372 -2.875305 H -2.798585 1.004920 -2.207041 C 0.664393 1.432471 2.860489 H 1.247982 0.531044 3.056131 H 1.336002 2.291790 2.820191 H -0.069786 1.575572 3.652311 C -4.755427 -1.611715 -2.092686 H -4.445397 -2.656968 -2.006247 H -3.901659 -0.975575 -2.339291 H -5.540156 -1.506174 -2.846599 O -5.364194 -1.176785 -0.864519 O -4.419831 -1.274873 0.186505 O -4.146996 1.762827 -0.743196 O -5.587033 1.643972 -0.595887 H -5.738073 0.706033 -0.856926 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_151_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_151_TS.log C 0.336711 0.698298 0.511090 C -1.612216 -0.280894 1.349494 C -2.436229 0.799660 0.854377 C -1.775642 1.776206 0.141549 H -2.298516 2.617972 -0.290502 N -0.436893 1.745474 -0.035283 N -0.286979 -0.294011 1.189103 O 1.574427 0.726508 0.338738 C -3.886730 0.794630 1.055557 H -4.318944 -0.206600 0.318268 H -4.236253 0.515138 2.054305 N -2.158485 -1.304986 2.033705 H -3.152928 -1.481563 2.011236 H -1.560226 -2.082428 2.281875 C 0.259598 2.802969 -0.781547 H 0.786405 2.365685 -1.631559 H -0.473993 3.525944 -1.135975 H 0.982061 3.298958 -0.130776 C -3.281844 -0.667074 -2.299294 H -4.101859 -0.942702 -2.969438 H -2.320103 -0.943607 -2.739888 H -3.305440 0.402963 -2.077608 O -3.358507 -1.428792 -1.081811 O -4.588954 -1.165907 -0.444130 O -4.633618 1.931756 0.702492 O -4.572510 2.156874 -0.738457 H -5.267873 1.552147 -1.062681 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_25_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_25_TS.log C 0.381222 0.944869 0.260884 C -1.637549 2.120584 0.194483 C -2.410929 0.919094 0.417540 C -1.685268 -0.248301 0.514646 H -2.164274 -1.204849 0.668811 N -0.336551 -0.256564 0.446928 N -0.303739 2.106852 0.141867 O 1.628521 0.885952 0.208134 C -3.873692 0.962092 0.467662 H -4.236275 1.257010 -0.762988 H -4.313319 1.783575 1.041142 N -2.244468 3.317392 0.071710 H -1.672689 4.113799 -0.179086 H -3.234112 3.388276 -0.118455 C 0.425007 -1.507086 0.575711 H 1.003519 -1.681106 -0.333463 H 1.106936 -1.437136 1.424925 H -0.273007 -2.329002 0.731192 C -2.948289 0.041010 -2.993824 H -1.937993 0.025802 -3.411533 H -3.684981 -0.196882 -3.767313 H -3.025104 -0.658836 -2.157604 O -3.132425 1.390097 -2.531009 O -4.422804 1.519460 -1.975520 O -4.584070 -0.186145 0.858348 O -4.382442 -1.265722 -0.103388 H -5.053179 -1.055184 -0.781451 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_101_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_101_TS.log C 0.433120 1.432305 0.502043 C -1.660953 1.576444 -0.530292 C -2.255320 0.665588 0.425873 C -1.403226 0.175672 1.393804 H -1.752733 -0.519430 2.149352 N -0.105112 0.531185 1.453091 N -0.373347 1.930619 -0.463173 O 1.641479 1.732691 0.599017 C -3.621238 0.150066 0.363578 H -3.635839 -0.816571 -0.522319 H -3.957057 -0.364890 1.268794 N -2.396466 2.090072 -1.526951 H -3.392530 1.918398 -1.570194 H -1.970329 2.741940 -2.171989 C 0.786330 0.009962 2.498689 H 1.619770 -0.523098 2.038051 H 1.176492 0.836031 3.095963 H 0.220117 -0.669691 3.134312 C -4.681648 -0.806222 -3.168886 H -3.882215 -1.181540 -3.814628 H -4.452617 0.205837 -2.820950 H -5.639184 -0.820183 -3.696010 O -4.864819 -1.682993 -2.044420 O -3.659389 -1.778062 -1.331924 O -4.616824 0.970990 -0.190563 O -4.946953 2.036484 0.791472 H -5.734159 1.653658 1.222824 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_24_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_24_TS.log C 0.406136 0.565931 0.449265 C -1.649163 0.135408 1.476188 C -2.373501 0.874339 0.465740 C -1.609713 1.390562 -0.557990 H -2.048700 1.945828 -1.374723 N -0.266710 1.251465 -0.584402 N -0.319094 0.021495 1.455084 O 1.652016 0.480867 0.389939 C -3.832454 0.994412 0.516991 H -4.270368 -0.230061 0.314614 H -4.263666 1.235676 1.493682 N -2.297549 -0.436278 2.510933 H -1.760330 -1.023252 3.136457 H -3.295011 -0.597626 2.479960 C 0.531227 1.818422 -1.680172 H 1.229441 2.559158 -1.286042 H 1.093739 1.024022 -2.173826 H -0.143893 2.289286 -2.393593 C -3.116610 -1.920360 -1.669215 H -3.912816 -2.471897 -2.178466 H -2.147681 -2.392077 -1.854384 H -3.100155 -0.876263 -1.992625 O -3.293456 -1.995848 -0.244130 O -4.541806 -1.436947 0.100432 O -4.486644 1.836404 -0.398378 O -4.286171 1.362078 -1.763788 H -4.995688 0.696452 -1.850049 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_153_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_153_TS.log C 0.325170 0.594180 0.516577 C -1.117264 0.484854 -1.318969 C -2.135451 1.252317 -0.636898 C -1.842633 1.614382 0.659544 H -2.537417 2.178022 1.266540 N -0.660060 1.305862 1.234608 N 0.056544 0.199569 -0.750842 O 1.410850 0.349468 1.085596 C -3.411025 1.560185 -1.286974 H -4.011808 0.395279 -1.416150 H -3.354320 1.905681 -2.323652 N -1.306840 0.062352 -2.584886 H -2.230327 0.037395 -2.994645 H -0.611362 -0.553460 -2.986185 C -0.354312 1.718137 2.611748 H 0.506657 2.389366 2.614452 H -1.222784 2.229282 3.024822 H -0.122928 0.838564 3.214927 C -3.985045 -1.523745 0.685032 H -3.237431 -2.125227 1.209299 H -4.972284 -1.989415 0.762675 H -4.003847 -0.506525 1.084542 O -3.547992 -1.510450 -0.685087 O -4.467337 -0.772843 -1.460070 O -4.312748 2.430307 -0.650080 O -4.783994 1.850562 0.604345 H -5.518837 1.285385 0.296665 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_154_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_154_TS.log C 0.487983 1.324527 0.702828 C -1.305104 1.393275 -0.796960 C -2.208161 0.811359 0.171401 C -1.646864 0.470891 1.383601 H -2.235284 0.008697 2.166240 N -0.349818 0.710270 1.662244 N -0.023927 1.640325 -0.509913 O 1.677356 1.546307 1.014733 C -3.614728 0.532000 -0.119894 H -3.644956 -0.509069 -0.904406 H -4.150376 1.272209 -0.723254 N -1.731218 1.718915 -2.029739 H -1.061870 2.081495 -2.695863 H -2.648617 1.470701 -2.370947 C 0.224339 0.362639 2.969164 H 1.054925 -0.332159 2.832985 H 0.589686 1.264386 3.463940 H -0.550831 -0.103490 3.575619 C -4.660837 -0.624608 -3.539708 H -5.589076 -0.703747 -4.111764 H -3.814176 -0.987738 -4.129238 H -4.499357 0.412128 -3.226342 O -4.862141 -1.461359 -2.388115 O -3.670288 -1.526784 -1.649009 O -4.384850 0.068098 0.956893 O -4.765085 1.232524 1.790047 H -5.671034 1.400548 1.469689 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_30_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_30_TS.log C 0.394218 0.661363 0.159657 C -1.601018 0.097639 1.237559 C -2.388417 0.887408 0.317443 C -1.683142 1.517122 -0.684648 H -2.172724 2.130392 -1.428356 N -0.339329 1.421101 -0.777223 N -0.271739 0.017456 1.148076 O 1.636754 0.609131 0.035839 C -3.844402 0.968119 0.446778 H -4.319362 -0.217422 0.137827 H -4.231003 1.117833 1.459496 N -2.190846 -0.569729 2.248540 H -1.617136 -1.179307 2.817311 H -3.190343 -0.715731 2.279392 C 0.399573 2.110841 -1.844208 H 0.956071 1.381841 -2.435843 H -0.313698 2.633632 -2.480265 H 1.099205 2.825586 -1.407018 C -3.056708 -2.729859 -0.644272 H -3.665049 -3.576412 -0.311209 H -2.506500 -2.298927 0.196064 H -2.363689 -3.045328 -1.428932 O -3.886879 -1.735453 -1.266310 O -4.830589 -1.267082 -0.328097 O -4.548340 1.874602 -0.365516 O -4.430359 1.492260 -1.770896 H -5.119609 0.803545 -1.847383 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_28_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_28_TS.log C 0.363379 0.712196 0.201288 C -1.638649 0.093081 1.235351 C -2.426356 0.871471 0.305846 C -1.716854 1.524676 -0.678105 H -2.206839 2.131492 -1.426945 N -0.369665 1.461217 -0.744792 N -0.306388 0.044634 1.171220 O 1.608974 0.691611 0.102257 C -3.885871 0.920630 0.408417 H -4.330744 -0.274113 0.088421 H -4.294004 1.059786 1.414149 N -2.232273 -0.596379 2.229146 H -3.228649 -0.764924 2.239895 H -1.655725 -1.196462 2.805090 C 0.373955 2.178097 -1.790362 H 0.958945 1.467909 -2.377381 H -0.338133 2.690703 -2.435955 H 1.047930 2.904414 -1.332468 C -3.007348 -2.766755 -0.676742 H -2.485731 -2.336083 0.181799 H -2.289673 -3.062852 -1.446636 H -3.610306 -3.626313 -0.368111 O -3.837218 -1.778989 -1.309687 O -4.809836 -1.333003 -0.390072 O -4.592764 1.813635 -0.416248 O -4.444635 1.431784 -1.819133 H -5.117127 0.727617 -1.904564 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_148_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_148_TS.log C 0.377010 0.581722 0.624759 C -1.138273 0.839775 -1.135046 C -2.143740 1.404424 -0.263004 C -1.797910 1.495320 1.067285 H -2.473964 1.900822 1.807289 N -0.584779 1.106002 1.515085 N 0.062014 0.464733 -0.687209 O 1.487202 0.240908 1.086879 C -3.447203 1.819512 -0.786629 H -4.077361 0.729218 -1.161828 H -3.430647 2.402411 -1.712789 N -1.375222 0.697636 -2.452758 H -0.678407 0.231416 -3.019170 H -2.301439 0.796854 -2.843459 C -0.225027 1.228025 2.934422 H -1.073269 1.647685 3.473787 H 0.019364 0.243881 3.338188 H 0.641428 1.883289 3.040571 C -3.422732 -2.120383 -1.054700 H -3.143609 -2.828050 -0.269321 H -2.543269 -1.568766 -1.396853 H -3.895544 -2.646008 -1.889983 O -4.363999 -1.232689 -0.429599 O -4.798217 -0.278387 -1.373077 O -4.335787 2.493856 0.068846 O -4.758206 1.610073 1.153502 H -5.480742 1.107739 0.728767 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_147_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_147_TS.log C 0.409998 0.897216 0.453476 C -1.547861 -0.121742 1.219428 C -2.371318 0.961549 0.730950 C -1.702810 1.970544 0.072356 H -2.223198 2.824557 -0.338834 N -0.360017 1.958691 -0.070576 N -0.219797 -0.121398 1.086280 O 1.650254 0.938792 0.306304 C -3.823418 0.952408 0.918051 H -4.305556 -0.007486 0.158072 H -4.182021 0.661739 1.910553 N -2.102553 -1.168005 1.861128 H -3.098457 -1.335937 1.841086 H -1.506876 -1.944809 2.117234 C 0.344487 3.050694 -0.757340 H 0.891610 2.653168 -1.614051 H -0.387000 3.783310 -1.095594 H 1.049743 3.522976 -0.071166 C -3.094582 -2.002046 -1.592589 H -3.711799 -2.905632 -1.606761 H -2.518607 -1.945940 -0.665517 H -2.424241 -1.986118 -2.456278 O -3.918734 -0.834930 -1.745876 O -4.839252 -0.775529 -0.678044 O -4.554060 2.102686 0.570922 O -4.491733 2.322948 -0.872470 H -5.184851 1.713304 -1.193315 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_40_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_40_TS.log C 0.233208 0.512711 0.184762 C -1.760719 0.154092 1.351111 C -2.521320 0.949798 0.412064 C -1.807923 1.457269 -0.651020 H -2.272528 2.052089 -1.424323 N -0.477786 1.259209 -0.777908 N -0.442957 -0.022340 1.228798 O 1.465505 0.367703 0.030078 C -3.968336 1.129490 0.573846 H -4.463498 -0.066608 0.337874 H -4.315510 1.321370 1.593354 N -2.355438 -0.407033 2.423896 H -3.358223 -0.528486 2.462001 H -1.800811 -1.036861 2.989801 C 0.266736 1.824606 -1.911324 H -0.431586 2.357812 -2.555080 H 1.031657 2.512047 -1.545453 H 0.747371 1.021691 -2.473110 C -3.416524 -1.721287 -1.734198 H -3.429764 -0.671076 -2.036683 H -4.226693 -2.273901 -2.219784 H -2.450050 -2.174522 -1.970668 O -3.530422 -1.827883 -0.304377 O -4.757259 -1.269518 0.108633 O -4.649286 2.056550 -0.224730 O -4.669866 1.575452 -1.612029 H -4.448956 2.398012 -2.087175 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_22_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_22_TS.log C 0.319260 1.027933 0.145825 C -1.712908 2.167261 -0.033916 C -2.471927 0.989131 0.323394 C -1.733128 -0.153121 0.536987 H -2.195864 -1.095889 0.791778 N -0.384039 -0.154170 0.460649 N -0.379464 2.163383 -0.092601 O 1.567078 0.977485 0.092232 C -3.937183 1.030488 0.379105 H -4.299145 1.189085 -0.875242 H -4.372021 1.915096 0.853702 N -2.336544 3.337460 -0.278483 H -1.776226 4.107133 -0.621444 H -3.324770 3.365525 -0.488211 C 0.390829 -1.378673 0.705886 H 1.073063 -1.222282 1.543269 H -0.299081 -2.189054 0.938581 H 0.970237 -1.631475 -0.184020 C -2.947683 -0.174798 -2.979524 H -1.923800 -0.209086 -3.361380 H -3.655380 -0.483369 -3.755151 H -3.045675 -0.806758 -2.093136 O -3.162064 1.204061 -2.631684 O -4.463716 1.357089 -2.111918 O -4.644877 -0.055957 0.907883 O -4.511451 -1.202835 0.000491 H -4.342877 -1.917896 0.641957 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_29_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_29_TS.log C 0.386208 0.646684 0.145125 C -1.585592 1.898592 0.076967 C -2.398034 0.745420 0.394431 C -1.713946 -0.440126 0.555055 H -2.222946 -1.363243 0.794911 N -0.369920 -0.507205 0.445660 N -0.256770 1.826409 -0.025675 O 1.626439 0.531205 0.044798 C -3.854669 0.851975 0.500182 H -4.303266 1.064985 -0.717054 H -4.238268 1.717730 1.048755 N -2.150749 3.108516 -0.099141 H -3.147692 3.217582 -0.220594 H -1.562001 3.872988 -0.403690 C 0.346782 -1.776401 0.635394 H 0.888830 -2.032299 -0.276867 H 1.057901 -1.678160 1.457507 H -0.377396 -2.556908 0.865124 C -2.979066 1.474695 -3.298837 H -2.501428 2.113453 -2.551584 H -3.605332 2.071364 -3.969308 H -2.223198 0.928806 -3.869916 O -3.765789 0.454431 -2.662278 O -4.771719 1.064631 -1.883336 O -4.581944 -0.253395 0.976711 O -4.470842 -1.372588 0.043244 H -5.137326 -1.135598 -0.631251 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_39_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_39_TS.log C 0.202296 1.090837 -0.170776 C -1.902181 2.065620 0.116793 C -2.499092 0.803789 0.495333 C -1.659410 -0.286786 0.458201 H -2.001960 -1.282654 0.700500 N -0.351837 -0.169176 0.138407 N -0.605175 2.178122 -0.178075 O 1.423012 1.151973 -0.433918 C -3.923374 0.720097 0.836764 H -4.542324 0.947628 -0.299996 H -4.309213 1.525698 1.468748 N -2.637551 3.196029 0.094100 H -3.647019 3.159896 0.062846 H -2.201468 4.031272 -0.275690 C 0.535391 -1.340429 0.123333 H 0.970532 -1.459158 -0.870549 H 1.337863 -1.206152 0.850999 H -0.048209 -2.224401 0.377548 C -3.600982 -0.149286 -2.750525 H -2.688655 -0.080478 -3.349085 H -4.445966 -0.454212 -3.375592 H -3.461811 -0.847907 -1.921389 O -3.810490 1.181670 -2.247410 O -4.975699 1.201141 -1.453491 O -4.439703 -0.457275 1.391579 O -4.408026 -1.520977 0.380480 H -4.073113 -2.263875 0.916334 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_144_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_144_TS.log C 0.469588 0.812041 0.545443 C -1.499175 -0.160531 1.346155 C -2.313244 0.897110 0.794518 C -1.636179 1.873258 0.100988 H -2.150340 2.708466 -0.353710 N -0.291257 1.853431 -0.028146 N -0.169037 -0.171889 1.221068 O 1.711372 0.839297 0.401711 C -3.773816 0.896543 0.952161 H -4.254640 -0.205664 0.453559 H -4.146686 0.815829 1.979459 N -2.058191 -1.173772 2.033262 H -3.056799 -1.319480 2.062067 H -1.464392 -1.927248 2.353943 C 0.422323 2.915379 -0.751303 H 1.129122 3.407103 -0.080516 H 0.969019 2.484539 -1.592125 H -0.303103 3.640817 -1.117246 C -3.637355 -1.357675 -2.046786 H -2.804197 -0.801240 -1.607761 H -3.738034 -1.118812 -3.108861 H -3.501302 -2.434010 -1.906324 O -4.879453 -0.935640 -1.453104 O -4.840770 -1.209278 -0.067027 O -4.513922 1.934173 0.361079 O -4.307336 1.951794 -1.087676 H -4.822226 1.170795 -1.382232 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_27_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_27_TS.log C 0.365403 0.595320 0.076812 C -1.554297 1.910091 -0.137587 C -2.411297 0.837843 0.315975 C -1.776605 -0.348330 0.607939 H -2.314867 -1.217511 0.959118 N -0.436551 -0.485467 0.499001 N -0.229704 1.772774 -0.229133 O 1.600691 0.420564 -0.003374 C -3.862229 1.031960 0.430936 H -4.321885 1.184172 -0.787069 H -4.180779 1.965580 0.905363 N -2.069473 3.114382 -0.456347 H -1.448141 3.806353 -0.855232 H -3.059627 3.241048 -0.613857 C 0.225833 -1.755621 0.825103 H 0.939522 -1.602773 1.636630 H -0.532003 -2.475622 1.130573 H 0.757120 -2.129682 -0.051927 C -3.044779 1.204621 -3.460454 H -2.485528 0.484097 -4.063533 H -2.372323 1.724331 -2.773503 H -3.562133 1.920274 -4.106713 O -3.998348 0.410771 -2.735258 O -4.806537 1.255091 -1.947460 O -4.638116 0.029837 1.026695 O -4.659246 -1.140328 0.138965 H -4.521507 -1.856350 0.786322 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_36_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_36_TS.log C 0.127641 1.412899 -0.053919 C -1.848118 1.373680 1.207226 C -2.270760 0.129238 0.604231 C -1.376217 -0.433947 -0.279621 H -1.585797 -1.382733 -0.758379 N -0.202272 0.152089 -0.594634 N -0.703019 1.971625 0.854340 O 1.189357 1.958221 -0.429598 C -3.542631 -0.586330 0.823555 H -4.003396 -0.870520 -0.385234 H -3.476603 -1.587023 1.261230 N -2.563175 1.961938 2.179357 H -2.213088 2.812183 2.599694 H -3.434073 1.571744 2.507357 C 0.727433 -0.462150 -1.552157 H 0.836969 0.182143 -2.426622 H 1.703504 -0.596232 -1.082759 H 0.329910 -1.429637 -1.856293 C -3.801313 0.937601 -2.555901 H -4.794632 1.032430 -3.004943 H -3.035937 1.318602 -3.237437 H -3.756551 1.466262 -1.599901 O -3.469703 -0.449653 -2.372721 O -4.433534 -1.054355 -1.536967 O -4.590859 0.063580 1.493626 O -5.006279 1.241816 0.730384 H -5.582736 0.843490 0.048824 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_113_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_113_TS.log C 0.338517 1.219252 0.210962 C -1.920628 1.610625 -0.286511 C -2.364517 0.636298 0.691018 C -1.350545 -0.024837 1.359812 H -1.574108 -0.789189 2.095542 N -0.046870 0.231353 1.146122 N -0.621602 1.876875 -0.474697 O 1.559121 1.439418 0.055568 C -3.727741 0.172941 0.993636 H -3.925283 -0.871957 0.220061 H -3.806714 -0.297695 1.977264 N -2.794082 2.315856 -1.019674 H -2.425338 2.930051 -1.733923 H -3.773215 2.048333 -1.057560 C 1.005360 -0.487357 1.878401 H 0.536575 -1.209664 2.545677 H 1.655291 -1.005308 1.170980 H 1.600019 0.220790 2.458264 C -2.963360 -1.113948 -2.455215 H -3.319536 -0.100037 -2.253802 H -3.673444 -1.649011 -3.093510 H -1.975548 -1.083716 -2.922648 O -2.769250 -1.827537 -1.223324 O -3.992151 -1.877165 -0.522863 O -4.853443 1.016113 0.902106 O -5.290532 1.196267 -0.483355 H -5.639924 0.314529 -0.719732 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_117_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_117_TS.log C 0.420279 1.135334 0.153423 C -1.808238 1.630547 -0.388232 C -2.317146 0.726198 0.624798 C -1.348150 0.046570 1.340430 H -1.619675 -0.667250 2.110178 N -0.029961 0.222605 1.134562 N -0.494380 1.812582 -0.573767 O 1.652878 1.275799 -0.000612 C -3.707816 0.347068 0.923004 H -3.954480 -0.710024 0.180569 H -3.825371 -0.084867 1.920733 N -2.632232 2.354506 -1.159356 H -3.625134 2.142348 -1.197025 H -2.221967 2.913437 -1.896094 C 0.971950 -0.511027 1.920234 H 1.597284 -1.106476 1.252687 H 1.601279 0.194887 2.465147 H 0.456119 -1.164376 2.622840 C -3.012510 -1.093329 -2.484738 H -3.304060 -0.053230 -2.315672 H -3.756988 -1.603646 -3.103809 H -2.026730 -1.139712 -2.955161 O -2.858049 -1.777293 -1.230932 O -4.080728 -1.731321 -0.529993 O -4.785566 1.245936 0.790170 O -5.194323 1.412560 -0.605303 H -5.580447 0.542443 -0.827370 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_34_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_34_TS.log C 0.297063 1.521515 0.283245 C -1.697918 1.322321 1.495319 C -2.159781 0.243604 0.653372 C -1.312833 -0.132374 -0.354980 H -1.573981 -0.925691 -1.045315 N -0.113797 0.464365 -0.551498 N -0.516676 1.916389 1.290908 O 1.405022 2.059710 0.059437 C -3.433684 -0.490012 0.860855 H -3.791912 -1.043873 -0.288725 H -3.413943 -1.361967 1.523752 N -2.426495 1.746319 2.543268 H -3.374200 1.427476 2.686041 H -2.092075 2.533070 3.083056 C 0.771982 0.055306 -1.649771 H 1.733473 -0.269846 -1.248236 H 0.303518 -0.766717 -2.189765 H 0.934096 0.895696 -2.327528 C -4.043600 0.235451 -2.853170 H -4.649600 1.007062 -3.335644 H -3.669158 -0.476044 -3.594263 H -3.218774 0.691938 -2.299954 O -4.949016 -0.424416 -1.947359 O -4.277261 -1.505544 -1.326588 O -4.553508 0.249168 1.267454 O -4.741731 1.401704 0.390466 H -5.114101 0.975572 -0.411666 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_32_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_32_TS.log C 0.358203 0.665904 0.841957 C -1.726132 1.615919 1.332743 C -2.207774 1.375590 -0.007244 C -1.321300 0.776187 -0.862265 H -1.590522 0.544509 -1.885882 N -0.069740 0.431643 -0.479112 N -0.493209 1.259789 1.711161 O 1.515454 0.312926 1.163762 C -3.546462 1.782533 -0.501489 H -3.866802 1.003300 -1.523535 H -3.641164 2.777211 -0.950526 N -2.491261 2.243851 2.243093 H -3.466513 2.436394 2.064687 H -2.137990 2.354029 3.183961 C 0.854155 -0.231720 -1.408356 H 1.118188 -1.219941 -1.026503 H 0.362925 -0.330608 -2.375662 H 1.762644 0.363531 -1.515940 C -3.826907 -1.865409 -1.618424 H -3.020315 -1.510221 -0.971568 H -3.443477 -2.137007 -2.605887 H -4.334804 -2.717104 -1.157947 O -4.847698 -0.857320 -1.743914 O -4.307453 0.267215 -2.412990 O -4.628749 1.679427 0.384563 O -4.660977 0.351095 0.990047 H -5.035095 -0.188370 0.261028 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_107_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_107_TS.log C 0.231739 1.351203 0.076309 C -2.027143 1.458479 -0.541230 C -2.416028 0.554395 0.520146 C -1.381237 0.052416 1.276206 H -1.559343 -0.670245 2.064558 N -0.097324 0.424746 1.089561 N -0.752496 1.832514 -0.716196 O 1.430402 1.684503 -0.051233 C -3.761463 -0.015959 0.748648 H -4.209141 -0.524610 -0.400012 H -3.750667 -0.903106 1.387721 N -2.920963 1.924851 -1.426016 H -3.912571 1.800930 -1.273921 H -2.609078 2.569418 -2.139818 C 0.985304 -0.110539 1.926240 H 1.474885 0.703522 2.463913 H 0.560406 -0.817900 2.637638 H 1.720518 -0.616568 1.297976 C -2.729178 -1.694451 -2.535758 H -2.102014 -0.951738 -2.035231 H -3.159225 -1.282098 -3.453320 H -2.144555 -2.591021 -2.759976 O -3.771622 -2.148569 -1.655911 O -4.658499 -1.077478 -1.396147 O -4.811000 0.751356 1.285784 O -5.048436 1.949677 0.502675 H -4.537512 2.621793 0.994409 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_121_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_121_TS.log C 0.451229 1.667033 0.421303 C -1.552231 1.097933 -0.654618 C -2.159755 0.668639 0.586661 C -1.339966 0.713530 1.690683 H -1.681637 0.369259 2.660402 N -0.076141 1.186861 1.638991 N -0.306225 1.587788 -0.696107 O 1.608270 2.142784 0.424513 C -3.497627 0.058803 0.749858 H -3.628723 -0.943871 -0.131401 H -3.621298 -0.475327 1.695686 N -2.193877 0.979075 -1.828213 H -1.746463 1.335332 -2.662252 H -3.183218 0.777806 -1.857699 C 0.768577 1.245392 2.839784 H 1.691539 0.689303 2.666706 H 1.014792 2.283660 3.070582 H 0.223211 0.802028 3.672109 C -5.502745 -1.230489 -2.257565 H -6.571149 -1.404599 -2.413850 H -4.930039 -1.586398 -3.119223 H -5.316621 -0.167577 -2.079433 O -5.173766 -1.998174 -1.088456 O -3.781007 -1.911011 -0.858559 O -4.671527 0.830910 0.665962 O -4.697345 1.645152 -0.530960 H -4.309634 2.486131 -0.219096 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_139_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_139_TS.log C 0.435879 1.277651 1.045872 C -1.591267 0.120226 0.824807 C -2.049445 1.015120 -0.215302 C -1.149762 1.981028 -0.602683 H -1.379449 2.673147 -1.405223 N 0.056611 2.129293 -0.013653 N -0.402445 0.285095 1.420374 O 1.543977 1.471987 1.593562 C -3.316300 0.907971 -0.972796 H -3.474634 -0.355657 -1.392299 H -3.310365 1.447267 -1.923472 N -2.314250 -0.943522 1.209874 H -1.964912 -1.519350 1.963955 H -3.273236 -1.060407 0.917514 C 0.990137 3.184226 -0.431596 H 1.935825 2.736673 -0.742411 H 0.550609 3.730729 -1.265192 H 1.174306 3.866695 0.400322 C -5.594395 -2.148828 -0.767625 H -6.664393 -2.271284 -0.958151 H -5.437305 -1.465501 0.071846 H -5.130083 -3.119807 -0.570606 O -5.068899 -1.581800 -1.978773 O -3.664704 -1.465411 -1.858228 O -4.538108 1.292988 -0.389546 O -4.693772 0.736503 0.936751 H -4.317293 1.440119 1.500580 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_142_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_142_TS.log C 0.160510 1.306398 1.235152 C -1.944048 0.351355 0.841513 C -2.031542 0.955166 -0.469729 C -0.929251 1.676798 -0.863456 H -0.876977 2.135288 -1.844524 N 0.140937 1.864117 -0.061066 N -0.885823 0.551095 1.638972 O 1.155701 1.530276 1.959507 C -3.121927 0.767638 -1.452396 H -3.406841 -0.539095 -1.560274 H -2.836737 1.006218 -2.480534 N -2.898072 -0.473455 1.300993 H -2.805440 -0.854050 2.233017 H -3.780896 -0.573626 0.821940 C 1.292034 2.666458 -0.496519 H 2.198625 2.059605 -0.463994 H 1.113706 3.006606 -1.515947 H 1.414295 3.527406 0.163341 C -5.877006 -1.839422 -0.988699 H -6.896489 -1.905025 -1.379170 H -5.776388 -0.960257 -0.345912 H -5.620226 -2.752263 -0.442826 O -5.046509 -1.705141 -2.153522 O -3.689885 -1.708700 -1.753935 O -4.354369 1.429689 -1.298439 O -4.867414 1.294119 0.047912 H -4.538178 2.108559 0.475679 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_106_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_106_TS.log C 0.183512 1.351634 0.172179 C -2.074092 1.460167 -0.450906 C -2.455847 0.499256 0.562357 C -1.415219 -0.037785 1.286013 H -1.585526 -0.808545 2.029201 N -0.134543 0.354798 1.119987 N -0.804826 1.863989 -0.595353 O 1.376211 1.715225 0.075740 C -3.793569 -0.099658 0.758205 H -4.214972 -0.578290 -0.409708 H -3.772679 -1.008148 1.366150 N -2.967567 1.952349 -1.322377 H -3.958932 1.814774 -1.178688 H -2.659492 2.640168 -1.996505 C 0.953542 -0.222145 1.921146 H 1.699521 -0.667944 1.260897 H 1.427112 0.557742 2.520414 H 0.537841 -0.987671 2.575579 C -2.653762 -1.729292 -2.496012 H -2.055027 -2.622389 -2.695551 H -2.052590 -0.983432 -1.968636 H -3.046480 -1.318724 -3.430956 O -3.730437 -2.190351 -1.662368 O -4.627153 -1.121163 -1.430512 O -4.862534 0.628753 1.310261 O -5.120754 1.843810 0.560190 H -4.647458 2.514443 1.089860 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_122_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_122_TS.log C 0.380380 1.286366 1.089168 C -1.712165 0.254791 0.855219 C -2.079293 1.127217 -0.239261 C -1.109357 2.019471 -0.634445 H -1.268220 2.689335 -1.471926 N 0.084890 2.118451 -0.011754 N -0.532495 0.368356 1.479833 O 1.485275 1.428977 1.658378 C -3.311644 1.048008 -1.053261 H -3.480947 -0.217634 -1.455337 H -3.239153 1.566021 -2.013010 N -2.516815 -0.740434 1.262401 H -3.481364 -0.781915 0.964927 H -2.231639 -1.296171 2.057690 C 1.092824 3.098579 -0.438648 H 2.019208 2.583791 -0.699407 H 0.713278 3.635207 -1.307487 H 1.291256 3.802539 0.371857 C -5.633556 -1.996108 -0.900432 H -5.515871 -1.298819 -0.065910 H -5.175392 -2.961976 -0.667467 H -6.693827 -2.125543 -1.135508 O -5.057195 -1.446840 -2.096200 O -3.659045 -1.332581 -1.920153 O -4.551124 1.483672 -0.548875 O -4.815452 0.941108 0.766214 H -4.460468 1.638111 1.351979 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_136_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_136_TS.log C 0.596655 1.408327 0.468145 C -1.326508 0.786140 -0.719452 C -2.125751 0.751957 0.486277 C -1.443680 1.006955 1.653620 H -1.939674 0.964945 2.616774 N -0.131453 1.325753 1.674156 N -0.029490 1.120264 -0.695116 O 1.801460 1.739397 0.526791 C -3.540515 0.332690 0.594559 H -3.704699 -0.831518 -0.053275 H -3.840136 0.057990 1.609466 N -1.836309 0.436827 -1.911494 H -1.249390 0.518440 -2.730872 H -2.832761 0.334031 -2.038771 C 0.567991 1.610315 2.934424 H 0.932890 2.639165 2.932796 H -0.128632 1.467849 3.759868 H 1.414782 0.931070 3.046499 C -5.338413 -1.395978 -2.328943 H -4.719156 -2.013346 -2.986480 H -5.027983 -0.348265 -2.372338 H -6.392676 -1.486879 -2.605495 O -5.271701 -1.883690 -0.978779 O -3.919379 -1.916640 -0.565521 O -4.584764 1.173330 0.167242 O -4.346560 1.679140 -1.167741 H -3.911036 2.535537 -0.990046 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_33_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_33_TS.log C 0.344038 0.592543 0.799936 C -1.734828 1.490578 1.400872 C -2.243083 1.343953 0.056832 C -1.372677 0.809954 -0.855729 H -1.661671 0.650674 -1.887738 N -0.112090 0.445161 -0.524083 N -0.491841 1.117349 1.726690 O 1.511496 0.230157 1.070803 C -3.591755 1.780529 -0.383026 H -3.929148 1.084506 -1.457794 H -3.696242 2.806738 -0.752089 N -2.483094 2.044179 2.371447 H -3.462142 2.246673 2.228856 H -2.108917 2.088427 3.309652 C 0.796882 -0.141011 -1.517590 H 1.695738 0.472074 -1.604627 H 1.081279 -1.149394 -1.210640 H 0.284555 -0.180187 -2.478118 C -3.879859 -1.761116 -1.791675 H -3.060195 -1.455642 -1.135932 H -3.516836 -1.949192 -2.806052 H -4.374525 -2.650331 -1.391764 O -4.906336 -0.751612 -1.812892 O -4.383861 0.426156 -2.397564 O -4.656924 1.609304 0.513113 O -4.666600 0.245434 1.033402 H -5.053535 -0.249555 0.281031 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_132_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_132_TS.log C 0.158404 1.964203 0.567416 C -1.984257 1.431896 -0.221327 C -2.000309 0.181528 0.506995 C -0.844091 -0.117371 1.191078 H -0.735325 -1.052851 1.728696 N 0.211159 0.723448 1.237666 N -0.941790 2.270868 -0.156602 O 1.141742 2.730896 0.666285 C -3.050615 -0.859051 0.454637 H -3.322470 -1.134771 -0.829009 H -2.714715 -1.834576 0.815978 N -2.993475 1.784757 -1.033744 H -3.876272 1.294441 -1.003564 H -2.956096 2.688349 -1.486393 C 1.425131 0.388209 1.993985 H 2.288715 0.396144 1.326592 H 1.581010 1.119900 2.788889 H 1.303248 -0.604438 2.426208 C -5.757835 -0.827021 -2.286708 H -5.476120 -0.393732 -3.251055 H -5.717475 -0.073141 -1.495299 H -6.760901 -1.259247 -2.343318 O -4.899430 -1.933705 -1.967229 O -3.556579 -1.490746 -1.972379 O -4.287419 -0.689627 1.103200 O -4.908371 0.570155 0.750836 H -4.607812 1.158963 1.470350 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_152_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_152_TS.log C 0.510909 1.633758 0.353006 C -1.350602 0.793131 -0.797748 C -2.102723 0.633357 0.427865 C -1.420854 0.939972 1.582907 H -1.878208 0.807917 2.557122 N -0.159294 1.421082 1.576696 N -0.107463 1.292312 -0.800193 O 1.660219 2.126349 0.386743 C -3.454382 0.047351 0.564808 H -3.489409 -1.124981 -0.085263 H -3.690871 -0.270063 1.583982 N -1.847317 0.402835 -1.982866 H -1.301104 0.575174 -2.816234 H -2.827021 0.179103 -2.084934 C 0.533934 1.768406 2.824685 H 1.465441 1.204529 2.897456 H 0.760642 2.836243 2.838174 H -0.113433 1.519290 3.664837 C -5.087702 -1.904231 -2.307816 H -4.412065 -2.428910 -2.989980 H -4.917386 -0.824438 -2.346097 H -6.128598 -2.129811 -2.556418 O -4.917676 -2.389521 -0.966282 O -3.563858 -2.232812 -0.589345 O -4.603635 0.762246 0.179161 O -4.473785 1.305754 -1.156215 H -4.128198 2.202807 -0.981461 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_43_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_43_TS.log C 0.421887 1.181765 0.831558 C -1.675862 2.187484 1.096202 C -2.305206 1.227976 0.220569 C -1.478138 0.266322 -0.303800 H -1.852138 -0.488290 -0.984350 N -0.158714 0.215428 -0.016510 N -0.365568 2.143883 1.366193 O 1.650370 1.108818 1.056745 C -3.745585 1.248916 -0.117054 H -3.856397 0.975139 -1.426270 H -4.253682 2.214379 -0.065708 N -2.386455 3.165328 1.685527 H -3.386363 3.247558 1.577937 H -1.916475 3.810412 2.305967 C 0.710415 -0.816114 -0.598499 H 1.483509 -0.347731 -1.210653 H 1.185664 -1.391222 0.198106 H 0.102410 -1.476716 -1.215429 C -4.236526 -1.526238 -2.715723 H -3.727563 -1.674401 -1.759076 H -3.524190 -1.559168 -3.545682 H -5.013456 -2.284014 -2.850928 O -4.941340 -0.274786 -2.713810 O -4.003644 0.778513 -2.615232 O -4.620888 0.372560 0.552874 O -4.089827 -0.974268 0.581599 H -3.638198 -0.995528 1.447156 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_135_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_135_TS.log C 0.552405 1.393402 0.337146 C -1.394589 0.627948 -0.723336 C -2.159270 0.723101 0.501028 C -1.443059 1.079244 1.619758 H -1.911958 1.128619 2.596283 N -0.131304 1.396280 1.572610 N -0.102956 0.986569 -0.772260 O 1.749840 1.756168 0.324951 C -3.592033 0.397147 0.680455 H -3.862282 -0.790289 0.138369 H -3.872723 0.220311 1.722609 N -1.928253 0.152351 -1.857100 H -2.879520 -0.191573 -1.908089 H -1.330676 0.045900 -2.665653 C 0.605322 1.791583 2.780753 H 0.959886 2.819205 2.680531 H -0.062815 1.714541 3.637879 H 1.461984 1.130306 2.921888 C -5.698630 -1.320683 -1.968987 H -5.928656 -0.377169 -1.467615 H -6.379592 -2.111937 -1.641287 H -5.752813 -1.196039 -3.053967 O -4.336314 -1.700824 -1.712397 O -4.162427 -1.892475 -0.319796 O -4.580699 1.287208 0.222690 O -4.351830 1.662335 -1.157688 H -3.857057 2.498801 -1.063127 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_108_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_108_TS.log C 0.168404 0.890182 0.812637 C -2.099128 0.320805 0.989841 C -2.444341 1.110457 -0.173758 C -1.381465 1.698225 -0.821954 H -1.523720 2.262631 -1.736884 N -0.113135 1.610674 -0.368275 N -0.841955 0.255191 1.448238 O 1.350381 0.862961 1.220712 C -3.761783 1.178047 -0.843238 H -4.176913 -0.065288 -1.075296 H -3.706703 1.578242 -1.859063 N -3.014485 -0.418779 1.633815 H -2.730188 -0.937627 2.453775 H -4.000427 -0.302329 1.443350 C 0.998979 2.265937 -1.070095 H 1.741727 1.520404 -1.359545 H 0.608583 2.760462 -1.958707 H 1.468057 3.002238 -0.414851 C -2.574515 -2.324449 -1.696955 H -1.959112 -2.721649 -2.508988 H -2.960370 -3.140134 -1.078358 H -1.992477 -1.622471 -1.093179 O -3.655408 -1.644001 -2.357304 O -4.575628 -1.183573 -1.386914 O -4.849793 1.872504 -0.285207 O -5.159262 1.394163 1.049284 H -4.712321 2.056538 1.610796 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_105_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_105_TS.log C 0.176552 0.881282 0.724938 C -2.090892 0.315470 0.914868 C -2.448057 1.140524 -0.220076 C -1.392116 1.747679 -0.861439 H -1.544140 2.341541 -1.755932 N -0.118782 1.644575 -0.425303 N -0.827541 0.228723 1.352463 O 1.364110 0.834818 1.114818 C -3.774460 1.233158 -0.868751 H -4.205302 -0.001432 -1.122059 H -3.732245 1.656356 -1.875822 N -3.001200 -0.437679 1.550648 H -2.708330 -0.978090 2.353495 H -3.989200 -0.306737 1.381727 C 0.985634 2.322061 -1.118158 H 1.721414 1.585712 -1.446394 H 0.584407 2.851230 -1.981658 H 1.466800 3.031483 -0.442383 C -2.647360 -2.270508 -1.804555 H -2.050925 -2.666730 -2.631093 H -3.035911 -3.087972 -1.190029 H -2.045372 -1.585004 -1.201523 O -3.727864 -1.565345 -2.439015 O -4.626786 -1.106025 -1.448457 O -4.847378 1.923322 -0.276930 O -5.131580 1.423454 1.054985 H -4.663456 2.069121 1.618769 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_149_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_149_TS.log C 0.281657 1.185630 1.237328 C -1.878792 0.366376 0.843406 C -1.951423 1.022666 -0.443130 C -0.815547 1.694925 -0.828335 H -0.751457 2.186030 -1.792801 N 0.275917 1.789175 -0.037836 N -0.800979 0.477867 1.631553 O 1.298504 1.325750 1.952705 C -3.059976 0.920859 -1.419247 H -3.395199 -0.362252 -1.571802 H -2.771233 1.193780 -2.437832 N -2.870944 -0.422305 1.285998 H -2.793819 -0.827949 2.208964 H -3.769275 -0.437348 0.825817 C 1.469461 2.531010 -0.465707 H 2.336276 1.867735 -0.463752 H 1.300847 2.912387 -1.472067 H 1.654357 3.362289 0.217210 C -5.894534 -1.651138 -1.018559 H -6.923569 -1.655556 -1.388817 H -5.754628 -0.828568 -0.310741 H -5.656542 -2.609042 -0.546231 O -5.083929 -1.454302 -2.186512 O -3.719171 -1.521798 -1.816320 O -4.260105 1.625172 -1.226868 O -4.668585 1.566496 0.161152 H -5.625554 1.410173 0.056214 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_134_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_134_TS.log C 0.322974 1.168566 1.070235 C -1.732988 0.106773 0.687550 C -2.084496 1.049775 -0.351948 C -1.112042 1.968841 -0.669514 H -1.254920 2.687320 -1.468557 N 0.062943 2.042035 -0.008156 N -0.582011 0.210550 1.368541 O 1.396027 1.310018 1.698075 C -3.332561 1.068716 -1.148589 H -3.594762 -0.150329 -1.619976 H -3.251277 1.639175 -2.078201 N -2.523047 -0.929677 0.999801 H -3.393943 -1.112828 0.517838 H -2.203275 -1.591060 1.694297 C 1.073688 3.050997 -0.353176 H 2.018967 2.558525 -0.587679 H 0.725760 3.610463 -1.221054 H 1.223553 3.730346 0.488263 C -5.921388 -1.707005 -1.130216 H -6.343374 -2.318906 -0.328221 H -6.341233 -2.002515 -2.096479 H -6.104780 -0.647421 -0.934404 O -4.511135 -1.982083 -1.096546 O -3.870657 -1.239456 -2.118234 O -4.525498 1.547671 -0.575676 O -4.793117 0.908373 0.696218 H -4.371401 1.523089 1.326851 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_140_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_140_TS.log C 0.346495 1.149636 1.214025 C -1.819727 0.361859 0.789563 C -1.880774 1.053847 -0.478644 C -0.737295 1.725908 -0.841045 H -0.665235 2.242601 -1.791510 N 0.351508 1.788409 -0.043780 N -0.743854 0.440521 1.584190 O 1.361334 1.261349 1.937173 C -2.987051 0.989568 -1.460565 H -3.335348 -0.285061 -1.650770 H -2.692176 1.287611 -2.470336 N -2.821768 -0.428799 1.206203 H -2.754240 -0.856669 2.119904 H -3.719960 -0.415576 0.745533 C 1.552669 2.532936 -0.444609 H 1.738395 3.345195 0.260665 H 2.415079 1.864070 -0.454052 H 1.393077 2.941380 -1.441835 C -5.849720 -1.564080 -1.140229 H -6.877894 -1.552000 -1.512718 H -5.706619 -0.761882 -0.409944 H -5.618786 -2.536000 -0.693877 O -5.035473 -1.340652 -2.300928 O -3.671812 -1.433174 -1.932230 O -4.180323 1.700951 -1.251681 O -4.589040 1.612936 0.134696 H -5.547193 1.466700 0.026907 charge=0 mult=2 mol=1m5hpmC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3OO_126_TS.log 27 Optimized geometry from 1m5hpmC_r_CH3OO_126_TS.log C 0.681296 1.041958 0.811816 C -1.427122 0.019167 0.738450 C -1.987674 1.106950 -0.032588 C -1.101320 2.098236 -0.385454 H -1.411299 2.936337 -0.999857 N 0.191015 2.092110 0.007047 N -0.149363 0.026719 1.140734 O 1.874569 1.090343 1.184576 C -3.351577 1.173476 -0.603671 H -3.612062 0.035469 -1.251019 H -3.446486 1.905227 -1.410183 N -2.150236 -1.070307 1.044249 H -3.153923 -1.070795 0.933472 H -1.729219 -1.781202 1.627285 C 1.112290 3.173112 -0.368578 H 1.470486 3.683459 0.527542 H 1.965528 2.757818 -0.907757 H 0.583074 3.879476 -1.007168 C -5.647862 -1.966145 -0.791220 H -6.740485 -2.010909 -0.779705 H -5.275555 -1.614889 0.175712 H -5.229213 -2.949546 -1.026117 O -5.328734 -1.026988 -1.828405 O -3.921402 -0.931119 -1.943364 O -4.472983 1.442788 0.198917 O -4.429442 0.677019 1.426794 H -5.305805 0.249277 1.402644 charge=0 mult=2 mol=1m5hpmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3O_24_TS.log 26 Optimized geometry from 1m5hpmC_r_CH3O_24_TS.log C 1.046888 0.580292 0.053386 C -0.660118 -0.211423 -1.335743 C -1.662018 0.017140 -0.320039 C -1.210660 0.558745 0.858457 H -1.889277 0.788626 1.671998 N 0.093992 0.839407 1.064361 N 0.632605 0.058414 -1.125196 O 2.244862 0.845857 0.292109 C -3.111724 -0.146088 -0.541008 H -3.463802 0.659842 -1.359420 H -3.719695 0.065214 0.345213 N -1.004615 -0.693216 -2.540689 H -1.950148 -0.989223 -2.738468 H -0.288570 -0.832999 -3.240848 C 0.561524 1.416587 2.331988 H 1.050904 2.373597 2.142352 H -0.296840 1.565733 2.986309 H 1.273661 0.739137 2.806832 O -3.391803 -1.434043 -1.066712 O -4.801130 -1.480445 -1.408809 H -5.180062 -1.920313 -0.624180 O -3.726950 1.753263 -2.218788 C -2.729841 2.696790 -1.896743 H -2.731655 2.955050 -0.827574 H -1.725096 2.370681 -2.199587 H -2.972480 3.614410 -2.457444 charge=0 mult=2 mol=1m5hpmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3O_26_TS.log 26 Optimized geometry from 1m5hpmC_r_CH3O_26_TS.log C 0.865115 0.360052 0.658454 C -1.120243 -0.689547 0.005084 C -1.372714 0.307288 -1.009862 C -0.446800 1.317022 -1.104810 H -0.561016 2.123507 -1.820471 N 0.646116 1.362398 -0.313825 N -0.034774 -0.643580 0.784918 O 1.890880 0.443144 1.367476 C -2.607578 0.370401 -1.813449 H -3.534374 0.570629 -1.077621 H -2.626218 1.198102 -2.530009 N -1.986653 -1.694891 0.208383 H -1.796470 -2.372906 0.934155 H -2.788384 -1.830408 -0.390948 C 1.629740 2.446952 -0.434079 H 1.308010 3.119894 -1.227909 H 1.695638 2.992743 0.508899 H 2.609673 2.032271 -0.676894 O -2.847690 -0.875463 -2.452537 O -4.119382 -0.787514 -3.143009 H -4.733169 -1.153591 -2.478039 O -4.505115 0.911697 -0.103971 C -3.778581 1.632994 0.865805 H -3.257679 2.500367 0.434663 H -4.516328 2.017328 1.589140 H -3.064140 1.003177 1.413920 charge=0 mult=2 mol=1m5hpmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3O_33_TS.log 26 Optimized geometry from 1m5hpmC_r_CH3O_33_TS.log C 0.755905 0.192535 0.802540 C -1.259475 -0.735771 0.064490 C -1.395727 0.259316 -0.974590 C -0.401879 1.205191 -1.036116 H -0.428605 2.005632 -1.767261 N 0.650978 1.192104 -0.191111 N -0.211685 -0.750031 0.895366 O 1.747457 0.221312 1.562930 C -2.584687 0.393947 -1.836972 H -3.525493 0.680521 -1.149908 H -2.508418 1.203271 -2.570273 N -2.201502 -1.676632 0.239953 H -2.087480 -2.359182 0.977298 H -2.977471 -1.771545 -0.399802 C 1.710443 2.206727 -0.272027 H 1.475383 2.893351 -1.084146 H 1.768600 2.755482 0.669715 H 2.670169 1.723529 -0.464048 O -2.888610 -0.845649 -2.460825 O -4.113545 -0.679275 -3.217920 H -4.790773 -0.948098 -2.568123 O -4.506561 1.121052 -0.225663 C -3.767478 1.831495 0.742398 H -4.501835 2.273789 1.435518 H -3.102618 1.180640 1.327273 H -3.189495 2.657015 0.302122 charge=0 mult=2 mol=1m5hpmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3O_25_TS.log 26 Optimized geometry from 1m5hpmC_r_CH3O_25_TS.log C 0.847455 0.345447 0.654103 C -1.156991 -0.731355 0.113556 C -1.458056 0.235446 -0.917265 C -0.545424 1.249069 -1.075260 H -0.693787 2.036317 -1.805552 N 0.577959 1.323315 -0.329994 N -0.039622 -0.659373 0.844821 O 1.904435 0.450399 1.312833 C -2.726052 0.268238 -1.670725 H -3.618909 0.508957 -0.904280 H -2.773540 1.065088 -2.421476 N -2.010239 -1.732589 0.381642 H -1.781154 -2.395993 1.109633 H -2.826969 -1.893808 -0.190847 C 1.547753 2.410571 -0.518412 H 1.183924 3.067685 -1.307482 H 1.656614 2.973697 0.410235 H 2.517299 1.996773 -0.801464 O -2.991684 -1.002929 -2.243389 O -4.329312 -0.971348 -2.805133 H -4.142942 -0.801275 -3.747968 O -4.522729 0.935165 0.097178 C -3.723788 1.675966 0.991961 H -4.410526 2.125400 1.727946 H -3.006589 1.047711 1.538376 H -3.193279 2.499460 0.491783 charge=0 mult=2 mol=1m5hpmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3O_20_TS.log 26 Optimized geometry from 1m5hpmC_r_CH3O_20_TS.log C 0.857491 0.544842 -0.021682 C -0.847060 -0.142840 -1.467256 C -1.866253 0.116596 -0.474475 C -1.416792 0.600888 0.732783 H -2.105319 0.837284 1.536589 N -0.107224 0.805764 0.980333 N 0.450343 0.066108 -1.220234 O 2.057387 0.765694 0.247762 C -3.315443 0.042207 -0.723836 H -3.640626 1.008445 -1.377963 H -3.918288 0.109255 0.187514 N -1.184416 -0.594708 -2.685279 H -0.453326 -0.804705 -3.351894 H -2.134702 -0.882282 -2.879305 C 0.357737 1.315699 2.277355 H 1.047309 0.600326 2.728872 H 0.872604 2.267685 2.135616 H -0.504645 1.456085 2.927904 O -3.770591 -0.997177 -1.574634 O -3.597380 -2.275382 -0.872985 H -4.482235 -2.399491 -0.481064 O -3.848115 2.207347 -2.061871 C -2.678075 2.950567 -1.809530 H -1.796305 2.537396 -2.318485 H -2.856896 3.964615 -2.204322 H -2.475352 3.052471 -0.732772 charge=0 mult=2 mol=1m5hpmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3O_21_TS.log 26 Optimized geometry from 1m5hpmC_r_CH3O_21_TS.log C 0.707455 0.249303 0.437313 C -1.357785 -0.767507 0.025544 C -1.752587 0.281527 -0.888345 C -0.838841 1.294879 -1.066036 H -1.048110 2.135345 -1.718259 N 0.356934 1.300027 -0.443273 N -0.169705 -0.761228 0.639438 O 1.825327 0.298693 0.993207 C -3.087608 0.405358 -1.497139 H -3.861829 0.786168 -0.646562 H -3.138732 1.168809 -2.280709 N -2.191620 -1.784134 0.294749 H -3.048325 -1.897758 -0.230782 H -1.880423 -2.526964 0.906453 C 1.323975 2.386001 -0.652979 H 0.891729 3.108357 -1.344482 H 1.543630 2.872404 0.299087 H 2.248261 1.982303 -1.070197 O -3.728338 -0.795384 -1.895701 O -2.999425 -1.346718 -3.045513 H -3.520835 -0.994360 -3.791241 O -4.587520 1.305006 0.425847 C -3.597111 1.804501 1.294634 H -4.127561 2.317499 2.114140 H -2.982975 1.007780 1.737363 H -2.950530 2.548264 0.805778 charge=0 mult=2 mol=1m5hpmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3O_8_TS.log 26 Optimized geometry from 1m5hpmC_r_CH3O_8_TS.log C 0.610156 0.294181 0.466908 C -1.460565 -0.697361 0.023319 C -1.804796 0.325430 -0.939661 C -0.869893 1.319828 -1.115083 H -1.041874 2.140759 -1.802194 N 0.301881 1.328263 -0.448917 N -0.291838 -0.693484 0.672916 O 1.714329 0.337093 1.049440 C -3.107653 0.434364 -1.617180 H -3.929540 0.826978 -0.812687 H -3.121461 1.185654 -2.413331 N -2.324173 -1.685409 0.306855 H -3.170317 -1.803009 -0.234363 H -2.046874 -2.409710 0.956072 C 1.293267 2.392096 -0.658816 H 1.500405 2.893796 0.287973 H 2.219131 1.963470 -1.046844 H 0.889168 3.107283 -1.374290 O -3.722837 -0.776053 -2.030263 O -2.959663 -1.322629 -3.160780 H -2.345891 -1.938035 -2.714760 O -4.701472 1.370066 0.201444 C -3.756002 1.938586 1.078469 H -3.110205 2.673316 0.575265 H -4.328941 2.478024 1.850852 H -3.139516 1.181348 1.582814 charge=0 mult=2 mol=1m5hpmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3O_38_TS.log 26 Optimized geometry from 1m5hpmC_r_CH3O_38_TS.log C 0.632858 0.542591 0.557623 C -1.320351 -0.732874 0.412175 C -1.836058 0.079143 -0.663954 C -1.059920 1.155436 -1.025636 H -1.381176 1.845680 -1.796331 N 0.139504 1.395431 -0.456164 N -0.126843 -0.500460 0.966961 O 1.756572 0.793952 1.043193 C -3.168488 -0.146271 -1.260879 H -3.993770 0.288051 -0.503560 H -3.449785 -1.196210 -1.391346 N -2.032131 -1.767650 0.891749 H -1.667223 -2.293986 1.674501 H -2.977835 -1.956044 0.593531 C 0.968083 2.536128 -0.870173 H 1.927642 2.177488 -1.246903 H 0.445293 3.081618 -1.654833 H 1.142659 3.193319 -0.016311 O -3.439743 0.596820 -2.434554 O -2.881554 -0.128073 -3.579550 H -2.020659 0.314087 -3.705605 O -4.798407 0.991268 0.428441 C -3.884283 1.821949 1.103661 H -4.473149 2.429015 1.811957 H -3.145678 1.252217 1.685719 H -3.370625 2.517250 0.423272 charge=0 mult=2 mol=1m5hpmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3O_39_TS.log 26 Optimized geometry from 1m5hpmC_r_CH3O_39_TS.log C 0.788041 0.594755 0.116207 C -0.654833 -0.135366 -1.572082 C -1.821512 0.115107 -0.759210 C -1.581507 0.682339 0.470315 H -2.392492 0.950364 1.136703 N -0.330530 0.917291 0.917533 N 0.584065 0.086000 -1.121646 O 1.927829 0.802076 0.584824 C -3.196013 -0.102901 -1.253399 H -3.469531 0.797458 -2.002853 H -3.337195 -1.006212 -1.856025 N -0.777947 -0.610771 -2.823729 H 0.054976 -0.734874 -3.384023 H -1.673484 -0.717170 -3.277316 C -0.093258 1.494197 2.247728 H 0.466320 2.426141 2.150174 H -1.055875 1.689342 2.718930 H 0.481574 0.794130 2.856883 O -4.216882 0.018465 -0.281657 O -4.312253 -1.251830 0.445181 H -3.849983 -1.042524 1.278603 O -3.667938 2.008108 -2.706436 C -2.719095 2.883680 -2.144780 H -2.869338 3.024438 -1.064144 H -1.684508 2.567555 -2.341689 H -2.868225 3.863386 -2.629246 charge=0 mult=2 mol=1m5hpmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3O_34_TS.log 26 Optimized geometry from 1m5hpmC_r_CH3O_34_TS.log C 1.013618 0.819484 0.143686 C -0.447133 -0.186437 -1.379818 C -1.586743 0.055474 -0.529305 C -1.335258 0.756289 0.624532 H -2.125427 1.029391 1.311929 N -0.083655 1.133946 0.971472 N 0.789961 0.172677 -1.024837 O 2.156586 1.161508 0.519422 C -2.952182 -0.335643 -0.941388 H -3.311193 0.409206 -1.790430 H -3.020015 -1.334059 -1.392365 N -0.591594 -0.798751 -2.569664 H -1.497706 -0.989028 -2.972490 H 0.217679 -0.890325 -3.169460 C 0.171951 1.866745 2.218627 H 0.648829 2.822338 1.993236 H -0.777530 2.039621 2.724138 H 0.831333 1.282434 2.863273 O -3.844131 -0.222557 0.150497 O -5.170889 -0.543541 -0.333614 H -5.253885 -1.483227 -0.082171 O -3.609002 1.551774 -2.656018 C -2.787623 2.575053 -2.147595 H -2.980353 2.772674 -1.082360 H -1.717602 2.375783 -2.303882 H -3.045072 3.493029 -2.702915 charge=0 mult=2 mol=1m5hpmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3O_46_TS.log 26 Optimized geometry from 1m5hpmC_r_CH3O_46_TS.log C 1.143231 0.329921 0.391626 C -0.427253 -0.889333 -0.839139 C -1.368716 0.201457 -0.814704 C -0.976310 1.320575 -0.131925 H -1.614988 2.191879 -0.054317 N 0.236253 1.406096 0.464549 N 0.775237 -0.798959 -0.261365 O 2.260323 0.457610 0.941076 C -2.692784 0.123986 -1.487659 H -3.165363 1.264247 -1.603143 H -2.689374 -0.259038 -2.514719 N -0.729826 -2.042185 -1.464095 H -0.072237 -2.809311 -1.426437 H -1.655829 -2.225233 -1.822512 C 0.651985 2.621791 1.177272 H -0.165155 3.341754 1.145012 H 0.887608 2.379614 2.215111 H 1.537001 3.047524 0.700432 O -3.566479 -0.625816 -0.671389 O -4.781949 -0.908032 -1.415753 H -4.596499 -1.802565 -1.760526 O -3.763993 2.438033 -1.560418 C -4.541330 2.430350 -0.378385 H -5.057919 3.401490 -0.342208 H -5.304449 1.641126 -0.387866 H -3.924564 2.340479 0.526378 charge=0 mult=2 mol=1m5hpmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3O_45_TS.log 26 Optimized geometry from 1m5hpmC_r_CH3O_45_TS.log C 1.140338 0.333362 0.407831 C -0.596102 -1.051552 -0.325205 C -1.533552 0.043114 -0.333948 C -1.034862 1.265978 0.024649 H -1.659255 2.150853 0.046914 N 0.259101 1.432987 0.386239 N 0.679052 -0.887144 0.042785 O 2.324743 0.529692 0.761209 C -2.958708 -0.131576 -0.720301 H -3.617347 0.836961 -0.315941 H -3.475015 -0.993094 -0.281844 N -0.982576 -2.290436 -0.680735 H -0.295754 -3.031943 -0.706163 H -1.899658 -2.475688 -1.060168 C 0.776843 2.750989 0.776842 H -0.027452 3.480734 0.690127 H 1.135778 2.719009 1.807348 H 1.601785 3.033502 0.120288 O -3.041215 -0.156077 -2.129015 O -4.377395 -0.575686 -2.515847 H -4.243771 -1.530198 -2.673181 O -4.292106 1.941690 -0.057864 C -4.259372 2.700062 -1.251554 H -4.813144 3.628057 -1.042638 H -3.236594 2.975246 -1.543385 H -4.758087 2.187089 -2.084249 charge=0 mult=2 mol=1m5hpmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3O_41_TS.log 26 Optimized geometry from 1m5hpmC_r_CH3O_41_TS.log C 1.559305 0.120874 0.515421 C -0.724492 -0.373424 0.528230 C -0.950488 0.397055 -0.670148 C 0.142159 1.048951 -1.184809 H 0.074871 1.676410 -2.064528 N 1.368157 0.927931 -0.626329 N 0.490173 -0.501080 1.068546 O 2.715203 0.020006 0.981422 C -2.299807 0.485515 -1.258475 H -3.020142 1.070146 -0.529698 H -2.795975 -0.485676 -1.395609 N -1.746790 -0.997370 1.141984 H -1.570928 -1.482929 2.011604 H -2.708915 -0.852929 0.868438 C 2.536642 1.606682 -1.202806 H 2.977756 2.275472 -0.461507 H 3.281188 0.867902 -1.505196 H 2.214695 2.180427 -2.071011 O -2.301055 1.228245 -2.459725 O -3.675730 1.310012 -2.918858 H -4.125237 1.726348 -2.139213 O -4.274432 1.820804 -0.228822 C -5.180317 0.828461 0.200306 H -4.874196 0.367388 1.148806 H -6.150971 1.328624 0.352986 H -5.332156 0.053579 -0.564988 charge=0 mult=2 mol=1m5hpmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3O_7_TS.log 26 Optimized geometry from 1m5hpmC_r_CH3O_7_TS.log C 0.951630 0.523600 0.421137 C -0.713147 -1.083667 0.071722 C -1.659097 -0.087167 -0.362676 C -1.196689 1.203091 -0.391807 H -1.835246 2.023551 -0.695639 N 0.066316 1.524116 -0.031032 N 0.529254 -0.762140 0.451102 O 2.101678 0.866654 0.775344 C -3.060205 -0.401454 -0.744956 H -3.785530 0.514640 -0.363771 H -3.482303 -1.292383 -0.271071 N -1.047765 -2.386767 0.117846 H -1.915708 -2.728770 -0.267250 H -0.341985 -3.063804 0.374536 C 0.540311 2.914504 -0.058411 H 0.822644 3.229895 0.947902 H 1.408892 2.995278 -0.714441 H -0.261517 3.550375 -0.431984 O -3.349271 -0.588441 -2.118313 O -2.882158 0.551065 -2.883794 H -3.662721 1.137883 -2.863588 O -4.571173 1.490711 0.106246 C -4.142476 1.745963 1.428921 H -4.847540 2.482441 1.844808 H -4.184002 0.847577 2.059987 H -3.135037 2.182368 1.467788 charge=0 mult=2 mol=1m5hpmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3O_14_TS.log 26 Optimized geometry from 1m5hpmC_r_CH3O_14_TS.log C 0.418975 0.123021 1.025188 C -1.667123 -0.298935 0.044767 C -1.503742 0.783544 -0.903225 C -0.343724 1.512946 -0.768543 H -0.139170 2.368069 -1.402970 N 0.600686 1.215094 0.147351 N -0.720974 -0.598763 0.945257 O 1.327088 -0.128950 1.847230 C -2.511633 1.293024 -1.862576 H -3.456553 1.753973 -1.238876 H -2.122692 2.144983 -2.427764 N -2.784440 -1.036305 0.063520 H -2.861053 -1.789717 0.733561 H -3.504269 -0.910266 -0.641859 C 1.836141 2.002507 0.254065 H 1.794981 2.815139 -0.470594 H 1.925545 2.411895 1.261756 H 2.700059 1.367799 0.047739 O -3.054405 0.445180 -2.868213 O -4.108281 -0.413132 -2.344999 H -4.894279 0.162357 -2.412835 O -4.380857 2.347779 -0.435946 C -3.656837 2.696555 0.724939 H -3.314386 1.816830 1.287144 H -2.801897 3.350730 0.501085 H -4.349590 3.262204 1.368167 charge=0 mult=2 mol=1m5hpmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3O_19_TS.log 26 Optimized geometry from 1m5hpmC_r_CH3O_19_TS.log C 0.539747 0.531035 0.909401 C -1.518628 -0.263227 0.120997 C -1.602905 0.780486 -0.879225 C -0.563717 1.683923 -0.875701 H -0.548533 2.525597 -1.559764 N 0.486380 1.581258 -0.034761 N -0.473818 -0.361851 0.953858 O 1.529154 0.474009 1.672073 C -2.755055 1.082590 -1.761494 H -3.715741 1.392273 -1.069378 H -2.562077 1.972085 -2.367615 N -2.498187 -1.165434 0.260392 H -2.401637 -1.887921 0.961153 H -3.272871 -1.197028 -0.394880 C 1.592259 2.548094 -0.064123 H 1.398917 3.280873 -0.846611 H 1.668124 3.051159 0.901657 H 2.530000 2.029145 -0.270775 O -3.221044 0.131707 -2.710640 O -4.042612 -0.897399 -2.089669 H -4.929230 -0.489180 -2.110754 O -4.661550 1.848809 -0.210718 C -3.921975 2.426434 0.844430 H -3.331681 1.683663 1.398755 H -3.267396 3.239270 0.498864 H -4.656994 2.860699 1.540500 charge=0 mult=2 mol=1m5hpmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3O_29_TS.log 26 Optimized geometry from 1m5hpmC_r_CH3O_29_TS.log C 0.977813 0.438580 -0.008956 C -0.760103 -1.084383 -0.380579 C -1.764145 -0.075417 -0.148741 C -1.297376 1.175451 0.145675 H -1.970603 2.001319 0.340557 N 0.028385 1.449928 0.222414 N 0.546427 -0.810429 -0.309574 O 2.192963 0.731225 0.070229 C -3.226023 -0.374136 -0.151901 H -3.862670 0.685303 -0.028455 H -3.587192 -0.962403 0.700865 N -1.109731 -2.359178 -0.643018 H -0.382112 -3.023272 -0.872130 H -2.064513 -2.601501 -0.867729 C 0.510176 2.800131 0.543307 H 1.112738 2.772175 1.453185 H 1.121347 3.180865 -0.277225 H -0.349713 3.451969 0.693138 O -3.724189 -1.076976 -1.265535 O -3.346102 -0.393790 -2.492940 H -2.656319 -0.988093 -2.845027 O -4.547366 1.802741 0.095582 C -4.478145 2.485401 -1.142465 H -5.000069 1.949525 -1.945273 H -4.981209 3.451862 -0.986487 H -3.442426 2.692516 -1.444371 charge=0 mult=2 mol=1m5hpmC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5hpmC_r_CH3O_27_TS.log 26 Optimized geometry from 1m5hpmC_r_CH3O_27_TS.log C 0.749077 0.250849 0.615636 C -0.577074 -0.923454 -0.914171 C -1.419496 0.224437 -1.144060 C -1.094735 1.353696 -0.445629 H -1.664490 2.268893 -0.552458 N -0.042820 1.394842 0.408804 N 0.455609 -0.883249 -0.066043 O 1.698598 0.321226 1.429382 C -2.549063 0.219241 -2.118944 H -3.169465 1.290617 -2.024296 H -2.260520 0.205954 -3.177195 N -0.787108 -2.077005 -1.579058 H -0.225736 -2.883577 -1.340186 H -1.634741 -2.224850 -2.108926 C 0.283160 2.615978 1.157723 H -0.416272 3.400461 0.871069 H 0.203346 2.426476 2.230021 H 1.302371 2.931108 0.926562 O -3.463962 -0.847006 -2.017648 O -3.971805 -0.939456 -0.657805 H -3.493100 -1.719832 -0.319048 O -3.831768 2.423745 -1.912932 C -4.605059 2.355545 -0.729254 H -3.985938 2.178266 0.160717 H -5.077928 3.343094 -0.616771 H -5.396594 1.598048 -0.789861 charge=0 mult=2 mol=1m5mC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3OO_8_TS.log 25 Optimized geometry from 1m5mC_r_CH3OO_8_TS.log C -0.710601 -0.846526 0.335972 C -1.212993 0.978345 1.707185 C -1.238937 1.897928 0.585366 C -1.026703 1.315158 -0.651058 H -1.055293 1.905023 -1.559746 N -0.769179 -0.001646 -0.794492 N -0.940426 -0.321283 1.562714 O -0.453888 -2.057030 0.154584 C -1.574550 3.301316 0.700316 H -1.264253 3.820628 1.608279 H -2.884870 3.303686 0.832764 H -1.402920 3.888421 -0.202089 N -1.454312 1.422433 2.952386 H -1.793067 2.357235 3.126491 H -1.500675 0.753305 3.709465 C -0.532320 -0.591400 -2.118894 H 0.466499 -1.030165 -2.155108 H -1.271948 -1.370069 -2.313319 H -0.617096 0.193571 -2.869368 C -4.500380 1.647092 -0.809027 H -4.549047 0.573971 -1.013210 H -3.679803 2.102200 -1.371698 H -5.450233 2.128007 -1.063702 O -4.255042 1.747648 0.602723 O -4.124263 3.113961 0.946603 charge=0 mult=2 mol=1m5mC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3OO_29_TS.log 25 Optimized geometry from 1m5mC_r_CH3OO_29_TS.log C 0.463508 -0.439022 0.232854 C -1.202943 0.660873 1.448720 C -1.653225 1.403255 0.286380 C -0.971889 1.121214 -0.884365 H -1.241229 1.604820 -1.816386 N 0.052312 0.244154 -0.932855 N -0.183597 -0.200668 1.398329 O 1.414447 -1.245852 0.140288 C -2.795654 2.292116 0.280677 H -3.068650 2.771386 1.220795 H -2.836492 2.975859 -0.568321 H -3.826056 1.516887 0.022723 N -1.808340 0.827783 2.635939 H -2.622740 1.413143 2.747223 H -1.505191 0.274598 3.426353 C 0.762803 -0.032365 -2.189131 H 1.820342 0.212977 -2.076256 H 0.666641 -1.089942 -2.441729 H 0.325788 0.576357 -2.980058 C -3.924261 -1.359531 0.343391 H -3.488325 -0.892534 1.230717 H -3.286015 -2.175238 -0.007321 H -4.930234 -1.730673 0.564487 O -3.968327 -0.426069 -0.747191 O -4.717503 0.707335 -0.351659 charge=0 mult=2 mol=1m5mC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3OO_21_TS.log 25 Optimized geometry from 1m5mC_r_CH3OO_21_TS.log C 0.495906 -0.484235 0.346796 C -1.123364 0.703148 1.544359 C -1.569050 1.416016 0.362113 C -0.917116 1.068966 -0.807840 H -1.188312 1.525286 -1.753032 N 0.081253 0.161604 -0.838865 N -0.126863 -0.185399 1.511596 O 1.426213 -1.316680 0.272299 C -2.682979 2.340060 0.341286 H -2.917831 2.869501 1.264698 H -2.721540 2.987082 -0.536036 H -3.743205 1.588241 0.141026 N -1.708105 0.926892 2.732890 H -1.412033 0.387895 3.535776 H -2.514850 1.525150 2.832159 C 0.761644 -0.184979 -2.094678 H 1.826924 0.037080 -2.010037 H 0.633966 -1.249200 -2.301172 H 0.326635 0.401463 -2.903207 C -3.885444 -1.291761 0.466541 H -3.277644 -2.117184 0.085788 H -4.887620 -1.645828 0.729068 H -3.403935 -0.837239 1.336479 O -3.959147 -0.352810 -0.617771 O -4.667272 0.794016 -0.185623 charge=0 mult=2 mol=1m5mC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3OO_19_TS.log 25 Optimized geometry from 1m5mC_r_CH3OO_19_TS.log C 0.108056 0.566989 0.126633 C -1.491195 1.491625 1.557957 C -2.486168 0.499650 1.196512 C -2.072516 -0.421509 0.250242 H -2.743183 -1.194054 -0.108449 N -0.828082 -0.412635 -0.271420 N -0.260218 1.496033 1.040498 O 1.247422 0.537791 -0.387686 C -3.849561 0.501447 1.683133 H -4.383117 -0.440362 1.547662 H -4.506631 1.280370 0.851451 H -4.039979 0.957012 2.655315 N -1.785124 2.446882 2.455824 H -1.102734 3.168278 2.648244 H -2.721270 2.570833 2.811676 C -0.412465 -1.407475 -1.269422 H -0.133659 -0.904794 -2.197443 H 0.445180 -1.969418 -0.895508 H -1.245031 -2.085191 -1.453160 C -3.401447 3.425755 -0.738508 H -4.121426 4.230004 -0.921249 H -2.571548 3.489024 -1.447792 H -3.026928 3.476882 0.287615 O -4.008975 2.148743 -0.988877 O -5.059125 1.950345 -0.061650 charge=0 mult=2 mol=1m5mC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3OO_30_TS.log 25 Optimized geometry from 1m5mC_r_CH3OO_30_TS.log C 0.516001 -0.418931 0.701472 C -1.191742 0.769099 1.765598 C -1.655389 1.347586 0.518589 C -0.974570 0.925884 -0.609312 H -1.257832 1.272368 -1.596738 N 0.071542 0.075328 -0.545089 N -0.142087 -0.054225 1.827437 O 1.502781 -1.186764 0.713620 C -2.812078 2.211198 0.416109 H -3.006173 2.889412 1.248743 H -2.949308 2.682941 -0.556935 H -3.832228 1.384196 0.515969 N -1.811973 1.065971 2.920116 H -1.519919 0.595516 3.766527 H -2.686338 1.570645 2.936649 C 0.782505 -0.353436 -1.757273 H 0.294578 0.091472 -2.623488 H 1.823563 -0.028260 -1.711065 H 0.751177 -1.441444 -1.835762 C -3.810529 -1.112409 -0.836162 H -4.807997 -1.400120 -1.183528 H -3.138459 -1.974911 -0.849745 H -3.406346 -0.308690 -1.458903 O -3.861846 -0.701825 0.539335 O -4.672348 0.453866 0.641436 charge=0 mult=2 mol=1m5mC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3OO_27_TS.log 25 Optimized geometry from 1m5mC_r_CH3OO_27_TS.log C 0.505914 0.381514 0.022629 C -1.049906 1.210726 1.556654 C -1.946380 0.088424 1.353085 C -1.535429 -0.819907 0.394465 H -2.144977 -1.678777 0.137957 N -0.362993 -0.695040 -0.262688 N 0.122458 1.315213 0.925273 O 1.600218 0.432824 -0.580758 C -3.231308 -0.041132 2.005918 H -3.719167 -1.006784 1.872174 H -3.315234 0.340594 3.024854 H -4.007096 0.797484 1.352120 N -1.378082 2.189957 2.415738 H -0.769459 2.993271 2.500685 H -2.291214 2.237753 2.843549 C 0.052458 -1.677778 -1.272436 H 0.968805 -2.176658 -0.951085 H -0.743875 -2.410792 -1.393693 H 0.235033 -1.172484 -2.222377 C -3.939911 0.905808 -1.476158 H -4.933841 1.090310 -1.896133 H -3.867224 -0.120217 -1.103315 H -3.167609 1.089712 -2.228017 O -3.663961 1.840990 -0.421265 O -4.596788 1.638440 0.623570 charge=0 mult=2 mol=1m5mC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3OO_1_TS.log 25 Optimized geometry from 1m5mC_r_CH3OO_1_TS.log C 0.358198 0.093995 0.130365 C -0.787477 1.612070 1.488299 C -2.044286 0.904831 1.330306 C -1.995665 -0.189803 0.486162 H -2.884948 -0.770884 0.270794 N -0.852012 -0.595715 -0.104220 N 0.347317 1.192331 0.922180 O 1.397953 -0.338481 -0.413488 C -3.294427 1.346747 1.910314 H -4.115068 0.634000 1.826625 H -3.665794 2.348902 1.140150 H -3.250882 1.831254 2.887218 N -0.728473 2.725860 2.237149 H -1.561688 3.170226 2.594566 H 0.141777 3.239322 2.284053 C -0.824558 -1.771315 -0.984493 H -0.161033 -2.531295 -0.567520 H -1.835435 -2.168622 -1.066408 H -0.460807 -1.482767 -1.972233 C -3.443069 2.161311 -1.681010 H -2.626319 1.966943 -2.381574 H -4.266913 2.674061 -2.187613 H -3.791794 1.223794 -1.237693 O -2.873797 3.010549 -0.671869 O -3.857365 3.275497 0.311092 charge=0 mult=2 mol=1m5mC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3OO_31_TS.log 25 Optimized geometry from 1m5mC_r_CH3OO_31_TS.log C 0.563621 -0.200709 0.772165 C -1.449928 -1.344791 0.463336 C -1.906633 -0.403202 -0.541349 C -1.046703 0.651967 -0.786298 H -1.301911 1.429427 -1.496941 N 0.146289 0.769454 -0.165950 N -0.261034 -1.235012 1.061950 O 1.685925 -0.060745 1.306065 C -3.207399 -0.474606 -1.170942 H -3.348844 0.201339 -2.014267 H -3.623327 -1.467915 -1.347207 H -4.027682 -0.011078 -0.251855 N -2.227307 -2.381402 0.816004 H -3.171969 -2.475910 0.473035 H -1.920553 -2.999652 1.555078 C 1.045459 1.895928 -0.450192 H 0.567590 2.548612 -1.179887 H 1.241300 2.451358 0.468740 H 1.990253 1.523756 -0.850655 C -3.339989 2.282989 1.269530 H -4.214518 2.897725 1.505479 H -3.067170 2.395916 0.216031 H -2.496806 2.557328 1.909375 O -3.605000 0.904237 1.572783 O -4.654179 0.447230 0.740424 charge=0 mult=2 mol=1m5mC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3OO_3_TS.log 25 Optimized geometry from 1m5mC_r_CH3OO_3_TS.log C -0.351431 -0.588038 0.455017 C -1.095410 1.225392 1.727414 C -1.355411 2.029569 0.548352 C -1.126359 1.389584 -0.656061 H -1.320893 1.885979 -1.599615 N -0.647158 0.130003 -0.724905 N -0.599031 -0.012655 1.655688 O 0.125528 -1.738417 0.341211 C -1.918891 3.361656 0.592046 H -1.910819 3.895219 -0.358571 H -3.197047 3.156808 0.830624 H -1.643891 3.994720 1.437319 N -1.341984 1.722874 2.950322 H -1.208027 1.131226 3.759481 H -1.812568 2.606892 3.078122 C -0.401717 -0.520474 -2.019072 H -0.712133 0.157481 -2.813253 H 0.660219 -0.751243 -2.123390 H -0.975989 -1.446496 -2.079331 C -4.600310 1.059053 -0.474479 H -5.638672 1.332350 -0.687715 H -4.466014 -0.022987 -0.557281 H -3.921049 1.577081 -1.158110 O -4.273375 1.371904 0.888725 O -4.371520 2.771739 1.072897 charge=0 mult=2 mol=1m5mC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3OO_24_TS.log 25 Optimized geometry from 1m5mC_r_CH3OO_24_TS.log C 0.397057 0.522107 -0.398794 C -1.026646 1.436956 1.212397 C -1.773590 0.200654 1.349291 C -1.358393 -0.827024 0.522127 H -1.861003 -1.787092 0.525244 N -0.314139 -0.696213 -0.322689 N 0.013172 1.559121 0.382828 O 1.357867 0.593755 -1.195691 C -2.942623 0.058202 2.190099 H -3.301711 -0.964333 2.308256 H -2.962980 0.626451 3.121299 H -3.895628 0.652288 1.505018 N -1.363219 2.511739 1.943745 H -2.193206 2.524774 2.518263 H -0.870616 3.382494 1.796153 C 0.111865 -1.806801 -1.184763 H 1.144591 -2.077002 -0.956933 H -0.540916 -2.659760 -1.002798 H 0.043835 -1.507305 -2.232153 C -4.077655 0.357214 -1.323050 H -5.115983 0.353133 -1.669613 H -3.833669 -0.591830 -0.836447 H -3.397141 0.537949 -2.159657 O -3.858106 1.453492 -0.421364 O -4.667327 1.273415 0.725553 charge=0 mult=2 mol=1m5mC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3OO_2_TS.log 25 Optimized geometry from 1m5mC_r_CH3OO_2_TS.log C -0.182851 -0.387772 1.046127 C -0.484691 1.928099 0.966308 C -1.042153 1.874787 -0.372276 C -1.167121 0.603498 -0.902690 H -1.597596 0.445236 -1.884879 N -0.760728 -0.498630 -0.237969 N -0.067563 0.836430 1.613232 O 0.197474 -1.435106 1.613654 C -1.540545 3.033674 -1.080988 H -1.780039 2.862271 -2.130514 H -2.710386 3.268531 -0.524446 H -1.028605 3.982104 -0.911048 N -0.359287 3.106372 1.599152 H -0.749547 3.957141 1.220426 H -0.025624 3.118408 2.553855 C -0.891905 -1.837136 -0.828795 H 0.093331 -2.296943 -0.925470 H -1.517127 -2.462799 -0.189320 H -1.350818 -1.740511 -1.811859 C -4.491702 1.134987 0.039689 H -3.994743 1.004383 -0.926291 H -5.535790 1.430483 -0.104836 H -4.433888 0.211306 0.622000 O -3.801470 2.116943 0.828832 O -3.787946 3.343174 0.122231 charge=0 mult=2 mol=1m5mC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3OO_28_TS.log 25 Optimized geometry from 1m5mC_r_CH3OO_28_TS.log C 0.399007 -0.504402 0.495139 C -1.062706 0.755684 1.812338 C -1.839892 1.177772 0.662352 C -1.424773 0.651692 -0.547699 H -1.954597 0.877009 -1.466287 N -0.349689 -0.157580 -0.652086 N 0.009569 -0.033358 1.703354 O 1.396851 -1.243034 0.345872 C -3.031795 1.993218 0.755159 H -3.061315 2.750941 1.540177 H -3.416334 2.354667 -0.198698 H -3.956677 1.154408 1.172515 N -1.403967 1.166693 3.044223 H -0.883819 0.822937 3.840419 H -2.254011 1.682894 3.215946 C 0.080790 -0.693645 -1.950563 H 1.096626 -0.359663 -2.169667 H 0.062176 -1.784652 -1.922588 H -0.599168 -0.334008 -2.721798 C -4.110753 -1.490302 0.134706 H -3.412432 -2.328733 0.063142 H -3.906312 -0.759688 -0.653574 H -5.143473 -1.846906 0.066159 O -3.868531 -0.913481 1.427588 O -4.697648 0.222582 1.584341 charge=0 mult=2 mol=1m5mC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3OO_40_TS.log 25 Optimized geometry from 1m5mC_r_CH3OO_40_TS.log C 0.178256 0.758923 1.070136 C -1.458512 -0.901040 1.244978 C -1.790377 -0.814968 -0.164965 C -1.074569 0.133139 -0.874668 H -1.256614 0.296107 -1.930851 N -0.121110 0.897500 -0.302958 N -0.507251 -0.148771 1.804930 O 1.071088 1.487202 1.555852 C -2.858269 -1.559655 -0.798075 H -2.798094 -1.605844 -1.886298 H -3.145851 -2.511885 -0.352902 H -3.929894 -0.813693 -0.645754 N -2.108099 -1.763317 2.043666 H -1.882925 -1.788892 3.029211 H -2.871491 -2.333588 1.711841 C 0.631137 1.889849 -1.082835 H 0.280255 1.861754 -2.113621 H 0.471485 2.885486 -0.665023 H 1.696515 1.654938 -1.049303 C -4.269499 1.330113 1.273180 H -3.849594 0.446934 1.762342 H -5.312225 1.472370 1.574958 H -3.677813 2.216203 1.519271 O -4.178454 1.206709 -0.154667 O -4.859303 0.033565 -0.558423 charge=0 mult=2 mol=1m5mC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3OO_25_TS.log 25 Optimized geometry from 1m5mC_r_CH3OO_25_TS.log C 0.280350 0.126962 -0.503065 C -1.067865 1.303022 1.000843 C -1.872421 0.132871 1.297091 C -1.514961 -1.010582 0.604959 H -2.062789 -1.936724 0.737485 N -0.479543 -1.038514 -0.259963 N -0.039813 1.269827 0.149075 O 1.224282 0.056714 -1.320351 C -3.037237 0.144645 2.155989 H -3.353771 -0.837233 2.510410 H -3.085677 0.908937 2.931557 H -4.038099 0.452851 1.362201 N -1.335741 2.476372 1.597219 H -2.140525 2.601391 2.193155 H -0.796257 3.293142 1.343161 C -0.119124 -2.266655 -0.981747 H -0.210917 -2.102504 -2.057021 H 0.911025 -2.542191 -0.749214 H -0.792199 -3.065175 -0.672440 C -3.843636 1.789243 -1.197868 H -3.260289 1.600596 -2.103341 H -3.230625 2.304283 -0.452935 H -4.733391 2.381691 -1.434231 O -4.225248 0.488433 -0.723653 O -4.933872 0.632893 0.492490 charge=0 mult=2 mol=1m5mC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3OO_6_TS.log 25 Optimized geometry from 1m5mC_r_CH3OO_6_TS.log C -0.603791 -0.661664 0.020142 C -1.302538 0.971971 1.538699 C -1.369684 1.992971 0.510177 C -1.051470 1.558033 -0.764392 H -1.090623 2.235235 -1.610266 N -0.677573 0.287719 -1.022899 N -0.921964 -0.281909 1.280588 O -0.247611 -1.825465 -0.266247 C -1.830147 3.346955 0.734806 H -1.718683 3.758735 1.737818 H -3.133738 3.295755 0.569813 H -1.554695 4.057105 -0.045958 N -1.614141 1.271317 2.811030 H -2.006914 2.165365 3.066155 H -1.620985 0.533177 3.502248 C -0.337263 -0.148584 -2.384001 H 0.692453 -0.509688 -2.409181 H -1.005919 -0.955226 -2.689794 H -0.446864 0.697232 -3.061433 C -4.811762 0.960106 0.847521 H -5.826844 1.206292 1.175502 H -4.113303 1.032511 1.685911 H -4.783974 -0.044946 0.417556 O -4.409242 1.833213 -0.219267 O -4.350321 3.159044 0.271353 charge=0 mult=2 mol=1m5mC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3OO_26_TS.log 25 Optimized geometry from 1m5mC_r_CH3OO_26_TS.log C 0.260852 -0.649481 0.207847 C -1.152074 0.541828 1.638469 C -1.859933 1.159276 0.532809 C -1.433437 0.766740 -0.723632 H -1.911010 1.149132 -1.618435 N -0.414286 -0.098835 -0.903916 N -0.136293 -0.306126 1.456139 O 1.204979 -1.440003 -0.008726 C -3.006234 2.030229 0.685635 H -3.094317 2.594563 1.614104 H -3.243501 2.628425 -0.195205 H -4.042498 1.222067 0.717337 N -1.503253 0.818746 2.904679 H -2.296510 1.402252 3.124714 H -1.024599 0.353437 3.664383 C 0.022995 -0.496790 -2.249068 H 1.070332 -0.224901 -2.392044 H -0.084867 -1.576626 -2.366698 H -0.594554 0.017251 -2.984672 C -3.974877 -1.627156 1.237843 H -3.377222 -1.091515 1.980492 H -3.397537 -2.451867 0.810956 H -4.897579 -2.002741 1.691858 O -4.281281 -0.772266 0.125239 O -4.966680 0.371697 0.599319 charge=0 mult=2 mol=1m5mC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3OO_14_TS.log 25 Optimized geometry from 1m5mC_r_CH3OO_14_TS.log C -0.755816 -0.643673 0.689846 C -1.067589 1.643154 1.063382 C -1.091386 1.938701 -0.356930 C -0.963098 0.836153 -1.183398 H -0.991582 0.942817 -2.261724 N -0.796715 -0.413689 -0.703168 N -0.890624 0.405767 1.534609 O -0.595822 -1.817542 1.089445 C -1.353702 3.249123 -0.914203 H -1.110868 4.119155 -0.304173 H -2.660723 3.311059 -1.030785 H -1.053895 3.368769 -1.956195 N -1.218337 2.626437 1.965542 H -1.228872 2.394872 2.949912 H -1.401921 3.581417 1.696679 C -0.658455 -1.567348 -1.602841 H -0.710852 -1.216682 -2.632785 H 0.300873 -2.058046 -1.428725 H -1.463450 -2.279926 -1.414413 C -4.567462 1.557868 0.256556 H -4.665350 0.470276 0.313710 H -5.533697 2.037865 0.442662 H -3.824112 1.909509 0.977188 O -4.132766 1.822430 -1.086667 O -3.903740 3.211798 -1.230808 charge=0 mult=2 mol=1m5mC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3OO_37_TS.log 25 Optimized geometry from 1m5mC_r_CH3OO_37_TS.log C 1.051051 -0.289029 0.401012 C -0.982227 0.251125 1.419686 C -1.421574 1.031072 0.279168 C -0.548243 1.041074 -0.791385 H -0.788616 1.570447 -1.706596 N 0.645816 0.411084 -0.756256 N 0.208252 -0.354410 1.458534 O 2.178400 -0.830838 0.399003 C -2.707614 1.698548 0.203255 H -3.107936 2.112331 1.131160 H -2.812914 2.382777 -0.639807 H -3.611811 0.795963 -0.057394 N -1.775562 0.118709 2.495658 H -1.472048 -0.467798 3.261546 H -2.725354 0.459512 2.504505 C 1.565115 0.456528 -1.901037 H 1.091431 1.018152 -2.704986 H 2.497180 0.944221 -1.609273 H 1.783312 -0.558219 -2.238501 C -5.793677 0.035421 1.599336 H -6.775053 0.383854 1.933522 H -5.005121 0.517340 2.186965 H -5.726036 -1.053323 1.686990 O -5.706030 0.434140 0.223532 O -4.499984 -0.063352 -0.323938 charge=0 mult=2 mol=1m5mC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3OO_36_TS.log 25 Optimized geometry from 1m5mC_r_CH3OO_36_TS.log C 1.094702 0.209901 0.674396 C -1.032618 -0.733806 0.890975 C -1.490206 -0.147659 -0.353787 C -0.568651 0.659298 -0.992986 H -0.815717 1.166911 -1.918737 N 0.680058 0.849275 -0.514719 N 0.210325 -0.561243 1.350188 O 2.270293 0.389697 1.061045 C -2.831605 -0.314415 -0.880214 H -2.961616 0.030660 -1.906731 H -3.320778 -1.273083 -0.695652 H -3.626738 0.477688 -0.219702 N -1.863241 -1.488977 1.628983 H -1.540658 -1.855401 2.514728 H -2.839544 -1.594401 1.395691 C 1.650106 1.695077 -1.223171 H 1.984705 2.500333 -0.566810 H 2.512918 1.097279 -1.522979 H 1.169209 2.116197 -2.105129 C -5.837267 -0.336771 1.359092 H -5.111079 -1.147106 1.235149 H -6.854417 -0.725759 1.258106 H -5.709257 0.147171 2.332314 O -5.698463 0.622370 0.300531 O -4.427541 1.236480 0.401634 charge=0 mult=2 mol=1m5mC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3OO_18_TS.log 25 Optimized geometry from 1m5mC_r_CH3OO_18_TS.log C 0.538431 -0.319362 -0.084864 C -0.793667 1.529566 0.429877 C -1.897696 0.692647 0.856036 C -1.710376 -0.663263 0.674297 H -2.489976 -1.375839 0.918273 N -0.548915 -1.172295 0.209284 N 0.370012 1.021064 0.015879 O 1.615874 -0.840631 -0.446705 C -3.130110 1.225798 1.403243 H -3.021218 2.081453 2.074544 H -3.780270 1.833210 0.454711 H -3.828053 0.476772 1.777878 N -0.917532 2.869192 0.455671 H -0.160822 3.424998 0.078385 H -1.827884 3.310324 0.528861 C -0.360655 -2.620734 0.050462 H 0.437300 -2.965737 0.710773 H -1.292781 -3.123940 0.304720 H -0.090770 -2.844980 -0.983012 C -4.651152 4.509905 0.862597 H -4.629166 3.937893 1.795560 H -5.678664 4.616328 0.501009 H -4.195540 5.493050 1.010604 O -3.836460 3.869616 -0.131457 O -4.361544 2.579142 -0.396341 charge=0 mult=2 mol=1m5mC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3OO_13_TS.log 25 Optimized geometry from 1m5mC_r_CH3OO_13_TS.log C 0.566568 -0.360585 0.060547 C -0.649237 1.500654 0.782097 C -1.862561 0.724668 0.948666 C -1.759852 -0.604754 0.587238 H -2.613976 -1.269723 0.647095 N -0.601559 -1.148269 0.154548 N 0.499781 0.955617 0.372040 O 1.622614 -0.914072 -0.317276 C -3.126934 1.288733 1.381642 H -3.892579 0.551962 1.627487 H -3.653203 1.909708 0.364437 H -3.082363 2.105795 2.104451 N -0.647484 2.817612 1.047702 H -1.493808 3.317929 1.275751 H 0.194589 3.352575 0.882324 C -0.514246 -2.570034 -0.205183 H -1.500522 -3.018812 -0.092703 H -0.180674 -2.668238 -1.239698 H 0.198613 -3.074894 0.449582 C -4.216704 4.675583 0.218619 H -3.713268 5.018959 -0.690326 H -3.485432 4.458490 1.004569 H -4.927925 5.429432 0.567958 O -5.011552 3.513057 -0.056902 O -4.182233 2.511556 -0.614903 charge=0 mult=2 mol=1m5mC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3OO_5_TS.log 25 Optimized geometry from 1m5mC_r_CH3OO_5_TS.log C -0.483155 -0.820244 0.166970 C -1.413801 0.933118 1.399111 C -1.282577 1.862803 0.295590 C -0.796724 1.315899 -0.875396 H -0.689747 1.913559 -1.773462 N -0.414493 0.023220 -0.963012 N -1.002548 -0.334123 1.320830 O -0.070961 -1.994949 0.053601 C -1.672843 3.258262 0.373283 H -1.505330 3.753591 1.332381 H -2.968090 3.353824 0.313026 H -1.356053 3.865722 -0.475843 N -1.946553 1.344806 2.566496 H -2.502933 2.189154 2.600987 H -2.130982 0.646374 3.275390 C 0.125059 -0.529132 -2.213087 H 1.154842 -0.857178 -2.059125 H -0.478154 -1.382050 -2.528994 H 0.095628 0.245911 -2.978158 C -5.068506 1.529746 1.082549 H -4.202636 0.991315 0.687413 H -5.876119 1.550346 0.343758 H -5.413411 1.060739 2.008167 O -4.703778 2.867539 1.457350 O -4.224455 3.550117 0.313510 charge=0 mult=2 mol=1m5mC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3OO_10_TS.log 25 Optimized geometry from 1m5mC_r_CH3OO_10_TS.log C 0.596529 -0.291452 0.370424 C -0.816939 1.458981 1.000811 C -2.000147 0.627463 0.897855 C -1.771910 -0.660007 0.452084 H -2.588818 -1.358497 0.310011 N -0.530788 -1.121817 0.185845 N 0.411430 0.992108 0.761055 O 1.728539 -0.777019 0.154630 C -3.342488 1.104907 1.171019 H -3.451119 1.830459 1.980095 H -3.725762 1.840293 0.163756 H -4.104648 0.325139 1.200680 N -0.930273 2.749665 1.358073 H -0.103966 3.333019 1.361987 H -1.830598 3.200833 1.430328 C -0.311754 -2.504222 -0.260408 H 0.213101 -2.503276 -1.217216 H 0.289317 -3.041014 0.476154 H -1.279641 -2.991085 -0.372145 C -4.451276 4.571687 0.337042 H -3.820530 5.073818 -0.402864 H -3.858927 4.269801 1.207355 H -5.266690 5.229622 0.650861 O -5.098201 3.431380 -0.247085 O -4.114369 2.571486 -0.790742 charge=0 mult=2 mol=1m5mC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3OO_17_TS.log 25 Optimized geometry from 1m5mC_r_CH3OO_17_TS.log C 0.599277 -0.225693 0.573856 C -0.849404 1.455556 -0.157840 C -1.989577 0.560176 -0.152610 C -1.737958 -0.706490 0.336056 H -2.529119 -1.442666 0.423140 N -0.500576 -1.102973 0.704195 N 0.381036 1.046757 0.163193 O 1.736092 -0.658260 0.863402 C -3.313717 0.958601 -0.590264 H -3.347739 1.605639 -1.470459 H -3.794193 1.813492 0.265685 H -4.048331 0.153669 -0.622852 N -1.008434 2.745531 -0.507986 H -1.927887 3.174241 -0.524449 H -0.211491 3.362983 -0.420144 C -0.251845 -2.466479 1.191537 H 0.420507 -2.988230 0.507716 H 0.206690 -2.425136 2.181023 H -1.202925 -2.994555 1.248726 C -4.787870 4.303211 -0.677079 H -4.397044 5.200149 -1.165630 H -5.732558 4.525359 -0.171073 H -4.922800 3.501071 -1.409524 O -3.783831 3.935492 0.281535 O -4.215558 2.779229 0.980194 charge=0 mult=2 mol=1m5mC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3OO_12_TS.log 25 Optimized geometry from 1m5mC_r_CH3OO_12_TS.log C 0.560888 -0.324306 0.616948 C -0.652958 1.441569 -0.316104 C -1.862452 0.647527 -0.407721 C -1.760718 -0.632155 0.103000 H -2.613046 -1.302258 0.110849 N -0.605498 -1.120311 0.603992 N 0.494029 0.948875 0.160426 O 1.615501 -0.829907 1.060218 C -3.120219 1.152928 -0.923511 H -3.062146 1.887602 -1.729085 H -3.678504 1.877096 0.004837 H -3.876940 0.388703 -1.105302 N -0.652749 2.721476 -0.724330 H -1.498333 3.190461 -1.013741 H 0.186446 3.274529 -0.612035 C -0.519448 -2.492313 1.122137 H 0.208203 -3.062321 0.541408 H -0.205562 -2.472661 2.167267 H -1.501124 -2.957212 1.040600 C -4.229609 4.652796 -0.164404 H -3.785519 5.089055 0.735614 H -4.915224 5.363995 -0.633736 H -3.449097 4.360212 -0.874654 O -5.043215 3.520798 0.176194 O -4.253964 2.583326 0.883791 charge=0 mult=2 mol=1m5mC_r_CH3OO_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3OO_34_TS.log 25 Optimized geometry from 1m5mC_r_CH3OO_34_TS.log C 0.883902 0.685553 0.233648 C -1.254557 0.920376 1.143056 C -1.754574 -0.233895 0.422320 C -0.861856 -0.804747 -0.463233 H -1.146944 -1.645984 -1.084892 N 0.410538 -0.366448 -0.582546 N 0.017770 1.317984 1.061105 O 2.089508 1.004095 0.143709 C -3.101051 -0.747352 0.587484 H -3.305594 -1.677940 0.057535 H -3.486512 -0.744546 1.610208 H -3.944189 0.107548 0.088185 N -2.080316 1.622445 1.940874 H -1.722852 2.469999 2.363119 H -3.088159 1.538474 1.849926 C 1.355269 -1.003187 -1.510277 H 1.758530 -0.254409 -2.194154 H 2.176890 -1.455365 -0.951378 H 0.827674 -1.770297 -2.075599 C -6.043646 1.092646 1.740569 H -6.148444 1.711955 2.635786 H -5.751625 0.074552 2.016571 H -6.978140 1.084098 1.171164 O -5.000969 1.718929 0.976856 O -4.807367 0.990596 -0.225035 charge=0 mult=2 mol=1m5mC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3O_5_2nd_at_1p50A_TS.log 24 Optimized geometry from 1m5mC_r_CH3O_5_2nd_at_1p50A_TS.log C 1.311788 -0.092841 0.188179 C -0.307554 1.167380 1.304801 C -1.269681 0.993572 0.239154 C -0.812914 0.291922 -0.854154 H -1.441332 0.132420 -1.722868 N 0.427125 -0.244308 -0.901070 N 0.913686 0.624684 1.265409 O 2.440972 -0.626529 0.110121 C -2.603665 1.597959 0.256305 H -3.253432 1.229775 -0.539887 H -3.112005 1.575204 1.224252 H -2.489626 2.779084 0.033826 N -0.629735 1.891817 2.390451 H 0.069599 2.049734 3.103757 H -1.492949 2.413370 2.443218 C 0.881645 -1.009669 -2.069515 H 1.771674 -0.542002 -2.494415 H 1.122821 -2.032033 -1.772406 H 0.082675 -1.020544 -2.810089 O -2.162984 4.100008 -0.345527 C -0.908162 3.965045 -0.972900 H -0.121661 3.635065 -0.278353 H -0.942919 3.284679 -1.837038 H -0.625930 4.962670 -1.347133 charge=0 mult=2 mol=1m5mC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3O_2_2nd_at_1p30A.log 24 Optimized geometry from 1m5mC_r_CH3O_2_2nd_at_1p30A.log C 0.677022 -0.629122 0.821086 C -1.352946 -0.013687 -0.157135 C -0.703014 0.854135 -1.114333 C 0.664358 0.952239 -0.981204 H 1.247330 1.600589 -1.625393 N 1.352550 0.244430 -0.057872 N -0.671442 -0.725456 0.746491 O 1.357901 -1.279629 1.645109 C -1.432316 1.661655 -2.095253 H -0.781351 2.113813 -2.846055 H -2.289474 1.169021 -2.562458 H -1.928756 2.601307 -1.524190 N -2.691717 -0.134088 -0.157393 H -3.136248 -0.699990 0.553039 H -3.276725 0.442712 -0.744093 C 2.813608 0.349815 0.049506 H 3.269634 -0.626264 -0.126559 H 3.166714 1.060717 -0.696595 H 3.086966 0.696374 1.047899 O -2.319585 3.689611 -0.710546 C -1.436516 3.612732 0.385522 H -1.652547 4.476883 1.034715 H -1.583241 2.700929 0.982855 H -0.382029 3.684328 0.079093 charge=0 mult=2 mol=1m5mC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3O_3_TS.log 24 Optimized geometry from 1m5mC_r_CH3O_3_TS.log C 1.332941 1.600279 1.364974 C -0.422496 2.950549 0.621453 C -0.505376 2.256894 -0.645270 C 0.356852 1.191948 -0.786847 H 0.355042 0.581411 -1.682478 N 1.252253 0.855688 0.168524 N 0.476750 2.630939 1.557965 O 2.195612 1.269604 2.208868 C -1.500430 2.570659 -1.673843 H -1.716387 3.634316 -1.806451 H -1.295196 2.087689 -2.631168 H -2.561260 2.112804 -1.329299 N -1.263335 3.963265 0.893233 H -2.022081 4.206741 0.273700 H -1.227917 4.403936 1.802752 C 2.172670 -0.274593 -0.011162 H 3.204894 0.079578 0.015706 H 2.024369 -1.001891 0.789087 H 1.968603 -0.741240 -0.974187 O -3.673675 1.399866 -0.818908 C -3.087781 0.463599 0.056526 H -2.377002 -0.201815 -0.456406 H -3.903758 -0.163700 0.451159 H -2.589510 0.940854 0.913253 charge=0 mult=2 mol=1m5mC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3O_6_2nd_at_1p50A_TS.log 24 Optimized geometry from 1m5mC_r_CH3O_6_2nd_at_1p50A_TS.log C 1.373675 -0.029115 0.170811 C -0.254884 1.238285 1.265286 C -1.245855 0.961126 0.248961 C -0.798888 0.209621 -0.814979 H -1.449578 -0.027850 -1.648750 N 0.459234 -0.281229 -0.874274 N 0.984984 0.740527 1.214760 O 2.518719 -0.526699 0.085686 C -2.601703 1.515170 0.276583 H -3.265875 1.063378 -0.462688 H -3.072389 1.546190 1.263107 H -2.546022 2.677643 -0.038601 N -0.567728 2.017303 2.314962 H 0.148123 2.247736 2.991100 H -1.453533 2.498418 2.372933 C 0.903795 -1.101803 -2.008311 H 1.757345 -0.627371 -2.495979 H 1.198967 -2.092136 -1.656482 H 0.079775 -1.193017 -2.715062 O -2.297222 3.973291 -0.548870 C -1.075892 3.824652 -1.236282 H -0.241346 3.574477 -0.564713 H -1.136364 3.075915 -2.040421 H -0.848644 4.796583 -1.703942 charge=0 mult=2 mol=1m5mC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3O_1_2nd_at_1p50A_TS.log 24 Optimized geometry from 1m5mC_r_CH3O_1_2nd_at_1p50A_TS.log C 0.541748 -0.843810 0.409924 C -0.764226 0.872090 1.308607 C -0.053029 1.889845 0.566814 C 0.923476 1.419580 -0.283200 H 1.495309 2.093922 -0.910409 N 1.230665 0.106193 -0.374237 N -0.450495 -0.425099 1.230407 O 0.873674 -2.045971 0.308444 C -0.397271 3.312971 0.617691 H -0.662579 3.696225 1.607039 H 0.346088 3.950917 0.135654 H -1.403960 3.485400 -0.024293 N -1.779505 1.214249 2.120560 H -2.304414 0.486198 2.586514 H -2.137192 2.157677 2.154494 C 2.290416 -0.368984 -1.273587 H 2.706222 0.486755 -1.804009 H 3.074753 -0.860889 -0.695180 H 1.875345 -1.080637 -1.989604 O -2.506309 3.504886 -0.909777 C -2.357459 2.313780 -1.648611 H -3.149546 2.308396 -2.415170 H -1.391008 2.265182 -2.172774 H -2.483888 1.413483 -1.029703 charge=0 mult=2 mol=1m5mC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3O_8_2nd_at_1p50A_TS.log 24 Optimized geometry from 1m5mC_r_CH3O_8_2nd_at_1p50A_TS.log C 0.378083 -0.802433 0.445338 C -0.848115 0.945111 1.394313 C -0.124016 1.947143 0.643536 C 0.815083 1.454646 -0.235485 H 1.391407 2.116502 -0.871902 N 1.078837 0.133367 -0.345320 N -0.578816 -0.360740 1.295368 O 0.666711 -2.013728 0.321567 C -0.421285 3.379936 0.715180 H -0.646421 3.762692 1.714549 H 0.328065 3.998163 0.216999 H -1.440289 3.588757 0.103494 N -1.830559 1.311489 2.235532 H -2.365752 0.596422 2.709796 H -2.154242 2.266179 2.290025 C 2.101169 -0.365408 -1.274593 H 2.535070 0.483112 -1.802002 H 2.880349 -0.892322 -0.720613 H 1.646193 -1.051825 -1.991028 O -2.567385 3.649814 -0.747323 C -2.471685 2.467423 -1.508806 H -1.528941 2.408657 -2.073360 H -2.589808 1.560405 -0.898014 H -3.295684 2.487740 -2.240662 charge=0 mult=2 mol=1m5mC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3O_1_2nd_at_1p30A.log 24 Optimized geometry from 1m5mC_r_CH3O_1_2nd_at_1p30A.log C 0.561782 -0.857604 0.422991 C -0.730660 0.860962 1.336097 C -0.010117 1.879412 0.604331 C 0.963435 1.408717 -0.248815 H 1.541657 2.083842 -0.869290 N 1.259838 0.093710 -0.351381 N -0.427637 -0.438020 1.246404 O 0.883075 -2.061682 0.310215 C -0.342353 3.304879 0.667773 H -0.605538 3.681286 1.660307 H 0.406811 3.940929 0.192262 H -1.346877 3.491526 0.026260 N -1.744111 1.204120 2.149918 H -2.275749 0.476254 2.608451 H -2.093621 2.150241 2.192575 C 2.316796 -0.381854 -1.253810 H 2.742083 0.475665 -1.773715 H 3.095101 -0.887631 -0.679246 H 1.896483 -1.081499 -1.978564 O -2.447823 3.527526 -0.860391 C -2.308377 2.340780 -1.608046 H -3.098398 2.348921 -2.376712 H -1.341046 2.287059 -2.130102 H -2.444891 1.436911 -0.996555 charge=0 mult=2 mol=1m5mC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3O_7_2nd_at_1p30A.log 24 Optimized geometry from 1m5mC_r_CH3O_7_2nd_at_1p30A.log C 0.542470 -0.689326 0.786150 C -1.318133 -0.040959 -0.468783 C -0.576320 0.994927 -1.152556 C 0.728820 1.149398 -0.741242 H 1.363321 1.919953 -1.164314 N 1.290873 0.350554 0.193293 N -0.757280 -0.845471 0.439777 O 1.113512 -1.426175 1.620942 C -1.177015 1.896212 -2.138343 H -0.440383 2.494232 -2.678295 H -1.886524 1.427689 -2.825956 H -1.853328 2.705504 -1.552849 N -2.620705 -0.228437 -0.742853 H -3.139994 -0.922872 -0.222459 H -3.132887 0.399663 -1.344876 C 2.691071 0.523996 0.602810 H 3.263429 -0.373158 0.358753 H 3.106376 1.381028 0.073738 H 2.740876 0.697193 1.679236 O -2.488752 3.627644 -0.688760 C -1.802905 3.461364 0.531104 H -1.952266 2.462504 0.966972 H -0.725152 3.662379 0.436341 H -2.217258 4.199244 1.237388 charge=0 mult=2 mol=1m5mC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3O_2_TS.log 24 Optimized geometry from 1m5mC_r_CH3O_2_TS.log C 1.447885 1.954968 1.096225 C -0.764800 1.381001 1.575088 C -0.884318 0.579718 0.377306 C 0.224917 0.577123 -0.439004 H 0.230238 0.034958 -1.377843 N 1.361516 1.233207 -0.114250 N 0.365010 2.013571 1.907033 O 2.529040 2.522613 1.368919 C -2.121217 -0.100845 -0.012389 H -1.984759 -0.802811 -0.837111 H -2.678925 -0.559146 0.808975 H -2.890756 0.723372 -0.441955 N -1.812575 1.504386 2.407828 H -2.722828 1.136679 2.172461 H -1.735355 2.110603 3.213430 C 2.538854 1.203880 -0.992545 H 2.816025 2.222311 -1.270321 H 3.377355 0.734823 -0.474038 H 2.293894 0.633122 -1.887641 O -3.603736 1.807707 -1.005139 C -2.605871 2.778404 -1.226227 H -1.792282 2.402286 -1.864984 H -3.082576 3.616386 -1.760460 H -2.183596 3.172338 -0.290396 charge=0 mult=2 mol=1m5mC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3O_2_2nd_at_1p50A_TS.log 24 Optimized geometry from 1m5mC_r_CH3O_2_2nd_at_1p50A_TS.log C 0.646991 -0.684466 0.704099 C -1.370189 0.019709 -0.240699 C -0.706651 0.962162 -1.114360 C 0.659254 1.043970 -0.957564 H 1.250451 1.743311 -1.537625 N 1.334952 0.258592 -0.089421 N -0.700805 -0.769002 0.606327 O 1.316341 -1.405001 1.477672 C -1.422199 1.853730 -2.030309 H -0.761129 2.371607 -2.727878 H -2.272320 1.405222 -2.551538 H -1.930597 2.735878 -1.382605 N -2.709527 -0.093273 -0.263945 H -3.163756 -0.716428 0.390184 H -3.285823 0.533244 -0.806741 C 2.794816 0.350731 0.044653 H 3.055850 0.603306 1.073991 H 3.252214 -0.605899 -0.214906 H 3.158160 1.127066 -0.627859 O -2.340626 3.736634 -0.472812 C -1.461334 3.570813 0.616432 H -1.679193 4.379347 1.333129 H -1.608730 2.613126 1.136896 H -0.405898 3.667969 0.320316 charge=0 mult=2 mol=1m5mC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3O_TS0.log 24 Optimized geometry from 1m5mC_r_CH3O_TS0.log C 0.606674 -0.513015 0.767794 C -1.488714 0.223918 0.043187 C -0.909098 1.244453 -0.802416 C 0.463461 1.343866 -0.741905 H 0.998087 2.098412 -1.307575 N 1.216146 0.508740 0.008380 N -0.743217 -0.616263 0.768494 O 1.345535 -1.282737 1.421524 C -1.706128 2.187334 -1.591413 H -1.109483 2.768240 -2.297449 H -2.587949 1.761518 -2.078209 H -2.173835 3.010632 -0.843409 N -2.824053 0.085019 0.116302 H -3.213791 -0.592399 0.757942 H -3.451269 0.747635 -0.315994 C 2.680286 0.622615 0.039872 H 3.015708 0.780161 1.066442 H 3.132367 -0.292820 -0.346757 H 2.977204 1.469283 -0.578032 O -2.523692 3.939184 0.162844 C -1.575060 3.697348 1.176973 H -0.541334 3.819929 0.819921 H -1.743835 4.450600 1.963716 H -1.688708 2.703448 1.634067 charge=0 mult=2 mol=1m5mC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3O_9_TS.log 24 Optimized geometry from 1m5mC_r_CH3O_9_TS.log C 1.235518 0.940072 1.178856 C -0.634271 2.338122 1.230812 C -0.584889 2.565042 -0.196411 C 0.397661 1.870632 -0.866826 H 0.502385 1.940835 -1.943689 N 1.286237 1.079015 -0.225054 N 0.257847 1.573991 1.868765 O 2.098832 0.223463 1.732560 C -1.568096 3.382492 -0.910525 H -1.885299 4.289703 -0.388860 H -1.281856 3.599152 -1.941431 H -2.589329 2.747068 -1.009325 N -1.599658 2.914050 1.968327 H -1.663462 2.697592 2.954108 H -2.366809 3.410341 1.538549 C 2.336907 0.361072 -0.958731 H 3.319995 0.700150 -0.626326 H 2.248147 -0.711028 -0.774244 H 2.218279 0.562050 -2.022756 O -3.639250 1.807294 -1.131400 C -2.994184 0.567564 -0.948611 H -3.754807 -0.216729 -1.094726 H -2.197055 0.397530 -1.687963 H -2.584236 0.450042 0.065349 charge=0 mult=2 mol=1m5mC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3O_4_2nd_at_1p50A_TS.log 24 Optimized geometry from 1m5mC_r_CH3O_4_2nd_at_1p50A_TS.log C 0.392180 -0.873433 -0.052365 C -0.934704 0.625192 1.152057 C -0.369502 1.770977 0.473432 C 0.551869 1.475446 -0.507033 H 1.013979 2.258250 -1.097961 N 0.937740 0.208266 -0.776534 N -0.542199 -0.627018 0.896092 O 0.792268 -2.027337 -0.324764 C -0.803971 3.148614 0.717232 H -1.008835 3.396549 1.762347 H -0.150650 3.892062 0.256605 H -1.871795 3.311759 0.178275 N -1.886625 0.795493 2.086249 H -2.308986 1.696630 2.255962 H -2.314561 -0.018544 2.507020 C 1.936215 -0.082494 -1.813813 H 2.244323 0.855041 -2.274976 H 2.801742 -0.575352 -1.367045 H 1.502345 -0.739684 -2.569693 O -3.045173 3.340672 -0.609742 C -2.895818 2.230839 -1.465836 H -1.974123 2.285964 -2.064706 H -2.924031 1.273297 -0.925625 H -3.746176 2.246949 -2.166968 charge=0 mult=2 mol=1m5mC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3O_3_2nd_at_1p50A_TS.log 24 Optimized geometry from 1m5mC_r_CH3O_3_2nd_at_1p50A_TS.log C 0.455005 -0.879382 0.311686 C -0.844404 0.810243 1.267557 C -0.093114 1.852726 0.603811 C 0.897411 1.410506 -0.245088 H 1.498853 2.106557 -0.818618 N 1.182404 0.098213 -0.400615 N -0.551927 -0.486473 1.127065 O 0.766770 -2.080682 0.152257 C -0.411254 3.277295 0.728342 H -0.695068 3.606492 1.731995 H 0.355553 3.927383 0.302732 H -1.398803 3.506045 0.073356 N -1.875661 1.128550 2.069489 H -2.432781 0.386480 2.471527 H -2.225979 2.073363 2.131011 C 2.256589 -0.347428 -1.297983 H 1.847173 -1.008122 -2.064369 H 2.703530 0.528172 -1.766991 H 3.014982 -0.888153 -0.728637 O -2.481274 3.594227 -0.830713 C -2.364834 2.419763 -1.601444 H -2.567505 1.509023 -1.019542 H -3.118124 2.483474 -2.403582 H -1.379335 2.333730 -2.083955 charge=0 mult=2 mol=1m5mC_r_CH3O_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=1m5mC_r_CH3O_6_TS.log 24 Optimized geometry from 1m5mC_r_CH3O_6_TS.log C 1.381651 1.787270 1.242875 C -0.369533 3.015842 0.303426 C -0.551423 2.059767 -0.766447 C 0.263950 0.951291 -0.706131 H 0.186470 0.155984 -1.439124 N 1.204931 0.797912 0.251972 N 0.572982 2.873253 1.240877 O 2.281556 1.615115 2.095140 C -1.591569 2.183331 -1.790445 H -1.755335 3.195766 -2.169825 H -1.475205 1.469230 -2.607909 H -2.653644 1.901371 -1.290604 N -1.157718 4.102571 0.380284 H -1.955942 4.225245 -0.225564 H -1.056095 4.728502 1.168095 C 2.074900 -0.385253 0.284512 H 1.950394 -0.908644 1.234249 H 1.797623 -1.044194 -0.537378 H 3.118061 -0.081629 0.178256 O -3.769550 1.431335 -0.562883 C -3.188833 0.726898 0.511058 H -2.518395 -0.076341 0.169583 H -2.646724 1.385347 1.205390 H -4.012390 0.253051 1.069651 charge=0 mult=2 mol=1r_1m5mC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=r1_1m5mC.log 18 Optimized geometry from r1_1m5mC.log C 1.189507 -0.802288 0.116766 C -1.145667 -0.717120 0.016585 C -1.172399 0.721946 0.014477 C 0.040326 1.335282 0.066701 H 0.141834 2.414407 0.069229 N 1.226089 0.629210 0.119762 N -0.006180 -1.420716 0.063176 O 2.277505 -1.420323 0.164937 C -2.459515 1.496663 -0.040100 H -3.027763 1.260372 -0.948017 H -3.100421 1.263307 0.818982 H -2.261987 2.571510 -0.033379 N -2.298196 -1.412601 -0.031559 H -2.272932 -2.422921 -0.015202 H -3.196030 -0.951807 -0.052297 C 2.436853 1.287216 0.173916 H 3.338332 0.699053 0.208367 H 2.421519 2.367436 0.175244 charge=0 mult=2 mol=4hnr_1m5mC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=4hnr_1m5mC_2.log 18 Optimized geometry from 4hnr_1m5mC_2.log C 1.184642 -0.853040 0.000165 C -1.163725 -0.746903 0.000007 C -1.170615 0.695575 -0.000144 C 0.075623 1.305018 -0.000138 H 0.184476 2.383826 -0.000252 N 1.207503 0.584730 0.000003 N -0.006088 -1.466725 0.000146 O 2.288588 -1.440905 0.000290 C -2.426258 1.507999 -0.000304 H -3.036059 1.280580 -0.880860 H -3.036205 1.280703 0.880183 H -2.195390 2.576069 -0.000360 N -2.345335 -1.370672 -0.000008 H -2.167450 -2.381429 0.000099 C 2.518664 1.242317 0.000028 H 3.074839 0.935917 0.888178 H 3.074988 0.935690 -0.887950 H 2.371527 2.320778 -0.000121 charge=0 mult=2 mol=4hnr_1m5mC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=4hnr_1m5mC_1.log 18 Optimized geometry from 4hnr_1m5mC_1.log C 1.186288 -0.846275 0.000210 C -1.162455 -0.752878 0.000032 C -1.172002 0.692172 -0.000132 C 0.070886 1.303520 -0.000143 H 0.177697 2.382541 -0.000279 N 1.206460 0.586525 0.000007 N -0.003471 -1.464563 0.000199 O 2.290186 -1.436006 0.000384 C -2.426762 1.511231 -0.000292 H -3.038161 1.295427 -0.884184 H -3.038297 1.295558 0.883536 H -2.189819 2.577650 -0.000354 N -2.291231 -1.478210 0.000001 H -3.104534 -0.856093 -0.000125 C 2.515278 1.248631 0.000006 H 3.072690 0.944234 0.888135 H 3.072831 0.943949 -0.887935 H 2.364682 2.326646 -0.000179 charge=0 mult=2 mol=5hoor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hpdhmC_5.log 22 Optimized geometry from 5hoor_1m5hpdhmC_5.log C 2.386797 0.653235 0.036784 C 0.122943 1.210424 -0.207754 C -0.262495 -0.179768 -0.207972 C 0.747514 -1.091565 -0.050863 H 0.552896 -2.155491 -0.019518 N 2.038309 -0.714665 0.065490 N 1.407235 1.575151 -0.099965 O 3.595586 0.956223 0.140699 C -1.679558 -0.647364 -0.295734 N -0.780759 2.197882 -0.305945 H -0.459204 3.156388 -0.299532 H -1.763910 2.004120 -0.432604 C 3.111322 -1.705583 0.224243 H 3.822971 -1.615555 -0.598445 H 3.633270 -1.536951 1.168062 H 2.670902 -2.701999 0.220687 O -2.398369 0.059513 -1.219118 H -3.339964 -0.186531 -1.182527 O -1.755537 -2.014575 -0.390886 H -2.685509 -2.288249 -0.468036 O -2.321100 -0.380706 1.137010 O -3.076089 0.689473 1.207624 charge=0 mult=2 mol=5hoor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hpdhmC_22.log 22 Optimized geometry from 5hoor_1m5hpdhmC_22.log C -2.458821 0.577745 -0.096377 C -0.228221 1.259111 0.123167 C 0.225298 -0.107834 0.193436 C -0.736526 -1.076949 0.098678 H -0.490085 -2.130296 0.131061 N -2.044245 -0.770712 -0.035453 N -1.526243 1.555085 -0.015821 O -3.680075 0.814115 -0.220742 C 1.665531 -0.482438 0.300101 N 0.630623 2.291956 0.173210 H 0.258206 3.232054 0.170472 H 1.601111 2.150610 0.415584 C -3.069041 -1.821039 -0.112943 H -3.772084 -1.711811 0.714837 H -3.611588 -1.740434 -1.056506 H -2.577813 -2.791368 -0.052986 O 2.325614 0.262513 1.248817 H 3.287753 0.130763 1.154805 O 1.845793 -1.841372 0.401666 H 2.794224 -2.038986 0.499022 O 2.268346 -0.080989 -1.103181 O 3.577824 0.004932 -1.059836 charge=0 mult=2 mol=5hoor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hpdhmC_24.log 22 Optimized geometry from 5hoor_1m5hpdhmC_24.log C 2.455293 0.586423 -0.102232 C 0.221834 1.255898 0.117288 C -0.227515 -0.113549 0.176880 C 0.741758 -1.076008 0.105239 H 0.509263 -2.132336 0.158400 N 2.048804 -0.763218 -0.026664 N 1.517470 1.559744 -0.022812 O 3.674558 0.828690 -0.233807 C -1.671547 -0.494602 0.290644 N -0.643316 2.282552 0.185814 H -1.612215 2.134427 0.429847 H -0.277599 3.225291 0.195670 C 3.079034 -1.808841 -0.092217 H 2.593057 -2.781262 -0.022806 H 3.621447 -1.735181 -1.036451 H 3.780920 -1.688070 0.734900 O -1.964060 -1.841394 0.369929 H -1.708108 -2.299807 -0.448957 O -2.295106 0.175383 1.304736 H -3.246296 -0.039808 1.284712 O -2.284420 -0.007499 -1.074892 O -3.595262 0.053229 -1.018877 charge=0 mult=2 mol=5hoor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hpdhmC_39.log 22 Optimized geometry from 5hoor_1m5hpdhmC_39.log C 2.374395 0.534112 0.105489 C 0.171226 1.308796 -0.067266 C -0.330524 -0.029328 -0.259804 C 0.598389 -1.032658 -0.260508 H 0.324280 -2.069717 -0.408358 N 1.915705 -0.786687 -0.083558 N 1.476105 1.546530 0.107073 O 3.601109 0.718850 0.262257 C -1.786963 -0.342037 -0.429827 N -0.652260 2.370670 -0.038453 H -1.625750 2.288731 -0.293918 H -0.250337 3.294252 0.051791 C 2.901305 -1.876077 -0.090686 H 2.375036 -2.821320 -0.217925 H 3.605233 -1.733361 -0.912821 H 3.448763 -1.883852 0.853419 O -2.361813 0.444090 -1.389302 H -3.299602 0.199436 -1.488230 O -2.117017 -1.663833 -0.615360 H -1.924710 -2.174432 0.192532 O -2.522585 0.125155 0.886882 O -2.274286 -0.673034 1.898484 charge=0 mult=2 mol=5hoor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hpdhmC_52.log 22 Optimized geometry from 5hoor_1m5hpdhmC_52.log C 2.363810 0.537641 0.079277 C 0.158779 1.316413 -0.064425 C -0.343374 -0.018283 -0.273588 C 0.581038 -1.026712 -0.259271 H 0.296226 -2.062988 -0.385485 N 1.899434 -0.783863 -0.092108 N 1.467087 1.550514 0.095187 O 3.593695 0.720760 0.213314 C -1.796557 -0.333136 -0.418401 N -0.662923 2.378179 0.001470 H -1.640654 2.296558 -0.238765 H -0.258064 3.299417 0.100912 C 2.881554 -1.876341 -0.098556 H 2.351191 -2.820760 -0.214443 H 3.579052 -1.741732 -0.927563 H 3.436980 -1.878528 0.840889 O -2.424473 0.549412 -1.273396 H -3.381763 0.374761 -1.304534 O -2.005326 -1.662031 -0.677817 H -2.957239 -1.836460 -0.776886 O -2.518949 -0.014014 0.941406 O -2.072749 -0.749322 1.931971 charge=0 mult=2 mol=5hoor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hpdhmC_38.log 22 Optimized geometry from 5hoor_1m5hpdhmC_38.log C -2.462987 0.560038 -0.094439 C -0.243605 1.280447 0.112988 C 0.234578 -0.078139 0.181984 C -0.709844 -1.062716 0.085353 H -0.441609 -2.111337 0.108454 N -2.024500 -0.780617 -0.040176 N -1.547161 1.554077 -0.019495 O -3.689031 0.776091 -0.210114 C 1.683963 -0.446534 0.284014 N 0.599607 2.325942 0.157838 H 0.216108 3.261531 0.148580 H 1.575766 2.198691 0.384641 C -3.029350 -1.850203 -0.114382 H -3.731040 -1.755623 0.716353 H -3.577244 -1.779904 -1.055736 H -2.518709 -2.810668 -0.057401 O 2.326898 0.311692 1.235117 H 3.277007 0.093342 1.215288 O 1.953856 -1.805011 0.386755 H 1.769021 -2.087017 1.298787 O 2.259149 -0.111283 -1.100636 O 3.573947 -0.061762 -1.083527 charge=0 mult=2 mol=5hoor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hpdhmC_71.log 22 Optimized geometry from 5hoor_1m5hpdhmC_71.log C 2.359660 0.577190 0.025209 C 0.122761 1.252895 -0.147071 C -0.334049 -0.112713 -0.174609 C 0.632046 -1.077511 -0.075773 H 0.387557 -2.131454 -0.085690 N 1.942333 -0.769029 0.031479 N 1.422183 1.551690 -0.058421 O 3.582971 0.819617 0.105794 C -1.767342 -0.519449 -0.369414 N -0.730591 2.295617 -0.240928 H -1.722005 2.186302 -0.075563 H -0.345629 3.225946 -0.138155 C 2.966833 -1.819134 0.121883 H 3.649928 -1.740972 -0.725840 H 3.532112 -1.706265 1.048615 H 2.472031 -2.789362 0.109505 O -2.366026 -0.168873 -1.567936 H -2.062812 0.696747 -1.887410 O -1.949299 -1.848401 -0.125061 H -2.844928 -2.103720 -0.406974 O -2.657665 0.260929 0.656134 O -2.282880 0.062624 1.900473 charge=0 mult=2 mol=5hoor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hpdhmC_78.log 22 Optimized geometry from 5hoor_1m5hpdhmC_78.log C 2.473208 0.522926 -0.112239 C 0.265964 1.285984 0.072854 C -0.236835 -0.061337 0.167639 C 0.692057 -1.064813 0.104390 H 0.409261 -2.107960 0.159196 N 2.011464 -0.808191 -0.024026 N 1.574434 1.532843 -0.063693 O 3.702827 0.715820 -0.231428 C -1.696079 -0.383413 0.298911 N -0.554906 2.350531 0.099064 H -0.148957 3.276459 0.077377 H -1.532383 2.250093 0.333943 C 2.998040 -1.895925 -0.072454 H 3.547516 -1.853851 -1.014620 H 3.700259 -1.794983 0.757068 H 2.471613 -2.846457 0.004261 O -2.410113 0.416632 1.192945 H -2.052729 0.271010 2.085936 O -1.899078 -1.725961 0.493918 H -2.852015 -1.875946 0.624863 O -2.299138 0.023899 -1.045014 O -3.561703 -0.338537 -1.143178 charge=0 mult=2 mol=5hoor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hpdhmC_30.log 22 Optimized geometry from 5hoor_1m5hpdhmC_30.log C 2.358923 0.543573 0.075766 C 0.149239 1.309647 -0.058591 C -0.348217 -0.029000 -0.251519 C 0.582132 -1.032491 -0.239552 H 0.302085 -2.071025 -0.357444 N 1.900190 -0.781610 -0.084366 N 1.457321 1.552420 0.089043 O 3.588553 0.733196 0.201750 C -1.805212 -0.344650 -0.393806 N -0.677866 2.367897 -0.001286 H -0.278464 3.292485 0.089052 H -1.659928 2.278543 -0.220426 C 2.887401 -1.869542 -0.086669 H 2.360975 -2.816963 -0.195999 H 3.582719 -1.736486 -0.917691 H 3.444397 -1.863756 0.851861 O -2.536561 0.508797 -1.216208 H -2.097634 0.564514 -2.081866 O -2.000785 -1.674623 -0.664420 H -2.941462 -1.813330 -0.869784 O -2.531320 -0.009020 0.925308 O -2.071861 -0.717119 1.929166 charge=0 mult=2 mol=5hoor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hpdhmC_73.log 22 Optimized geometry from 5hoor_1m5hpdhmC_73.log C -2.411323 0.428739 0.081496 C -0.284910 1.411177 0.095340 C 0.355205 0.132100 -0.089560 C -0.472017 -0.950550 -0.204392 H -0.092162 -1.950155 -0.369301 N -1.816488 -0.833754 -0.116804 N -1.615984 1.520529 0.176689 O -3.657810 0.489224 0.165313 C 1.850780 0.009881 -0.240964 N 0.425882 2.549608 0.176298 H 1.433632 2.535493 0.242145 H -0.065169 3.414793 0.356230 C -2.693137 -2.007863 -0.226643 H -3.281643 -2.117016 0.686007 H -3.369601 -1.884486 -1.074383 H -2.077808 -2.894248 -0.374213 O 2.251626 0.364088 -1.505638 H 3.223081 0.437876 -1.523587 O 2.598674 0.699224 0.695645 H 2.289982 0.481527 1.592310 O 2.243756 -1.472773 -0.148961 O 2.178532 -1.932185 1.083621 charge=0 mult=2 mol=5hoor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hpdhmC_14.log 22 Optimized geometry from 5hoor_1m5hpdhmC_14.log C -2.359695 0.577522 0.054185 C -0.125947 1.262595 -0.127311 C 0.334653 -0.103050 -0.180370 C -0.630422 -1.070990 -0.104338 H -0.384545 -2.124816 -0.146058 N -1.940351 -0.768929 0.018297 N -1.426224 1.555757 -0.016411 O -3.582763 0.813843 0.154145 C 1.770185 -0.506839 -0.392998 N 0.721584 2.305276 -0.205461 H 1.724379 2.192123 -0.168977 H 0.343442 3.240031 -0.125768 C -2.962040 -1.822753 0.092177 H -2.466005 -2.791501 0.049404 H -3.517187 -1.734671 1.027725 H -3.654298 -1.724444 -0.745919 O 2.054684 -1.835782 -0.200134 H 1.839841 -2.093055 0.713635 O 2.334765 -0.148843 -1.595531 H 1.801963 0.524724 -2.047445 O 2.653659 0.292159 0.623724 O 2.373024 -0.015380 1.870340 charge=0 mult=2 mol=5hoor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hpdhmC_56.log 22 Optimized geometry from 5hoor_1m5hpdhmC_56.log C 2.375194 0.640182 0.021186 C 0.118137 1.223994 -0.226521 C -0.285864 -0.161902 -0.218472 C 0.713145 -1.082869 -0.047910 H 0.502647 -2.143799 0.001522 N 2.009562 -0.722542 0.062791 N 1.407185 1.573176 -0.123806 O 3.587441 0.929450 0.125218 C -1.711792 -0.629125 -0.283253 N -0.772610 2.221960 -0.332594 H -1.763550 2.038031 -0.398470 H -0.443515 3.177196 -0.294434 C 3.067237 -1.725068 0.248999 H 3.799204 -1.645728 -0.556635 H 3.568426 -1.560099 1.204840 H 2.615385 -2.716249 0.236582 O -2.438003 0.099963 -1.184226 H -3.351318 -0.237743 -1.205337 O -1.888027 -2.001235 -0.389623 H -1.588359 -2.290887 -1.268279 O -2.308407 -0.452415 1.138439 O -2.891033 0.709218 1.319104 charge=0 mult=2 mol=5hoor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hpdhmC_36.log 22 Optimized geometry from 5hoor_1m5hpdhmC_36.log C 2.517658 0.294743 0.060231 C 0.454042 1.405515 0.018424 C -0.266171 0.156363 -0.017617 C 0.494377 -0.980754 -0.073738 H 0.048439 -1.964243 -0.150189 N 1.845196 -0.941535 -0.036727 N 1.791184 1.436164 0.073902 O 3.766384 0.285678 0.125242 C -1.766969 0.076745 -0.103377 N -0.175399 2.592441 -0.027707 H -1.182001 2.655408 0.027139 H 0.377499 3.436355 0.037379 C 2.651143 -2.169410 -0.092712 H 3.284359 -2.154966 -0.981944 H 3.281197 -2.238274 0.795577 H 1.983088 -3.029047 -0.134053 O -2.470991 1.032679 0.611909 H -2.204292 1.010263 1.547849 O -2.197253 0.073993 -1.403141 H -3.172219 0.076298 -1.415692 O -2.123358 -1.284977 0.549498 O -3.368210 -1.619935 0.299043 charge=0 mult=2 mol=5hoor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hpdhmC_61.log 22 Optimized geometry from 5hoor_1m5hpdhmC_61.log C -2.360765 0.517981 0.079269 C -0.174722 1.358085 -0.025052 C 0.364699 0.042520 -0.267225 C -0.534772 -0.988648 -0.281190 H -0.218615 -2.014245 -0.422416 N -1.860918 -0.786408 -0.122909 N -1.490719 1.552666 0.126340 O -3.595878 0.666119 0.208824 C 1.828289 -0.261102 -0.385487 N 0.615883 2.439707 0.076875 H 0.185612 3.346555 0.198496 H 1.599567 2.384936 -0.147102 C -2.812963 -1.904743 -0.166031 H -3.378527 -1.945316 0.766465 H -3.505305 -1.768626 -0.999106 H -2.256753 -2.831945 -0.298606 O 2.142344 -1.546544 -0.802274 H 1.837829 -1.663523 -1.719033 O 2.491161 0.724852 -1.085101 H 3.424539 0.469043 -1.192173 O 2.482840 -0.199056 1.002749 O 1.929949 -1.020770 1.866505 charge=0 mult=2 mol=5hoor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hpdhmC_48.log 22 Optimized geometry from 5hoor_1m5hpdhmC_48.log C 2.360139 0.575191 0.064591 C 0.129294 1.267832 -0.134421 C -0.334761 -0.097436 -0.193688 C 0.628465 -1.067678 -0.120697 H 0.380053 -2.120616 -0.168282 N 1.938618 -0.770166 0.007470 N 1.430162 1.555744 -0.008117 O 3.582730 0.807274 0.181358 C -1.772437 -0.501378 -0.387205 N -0.712358 2.313488 -0.206740 H -1.713840 2.202182 -0.265555 H -0.332418 3.248907 -0.149811 C 2.957031 -1.827250 0.078187 H 2.459502 -2.794150 0.014924 H 3.659379 -1.718622 -0.750152 H 3.501170 -1.754357 1.021527 O -2.352853 -0.137515 -1.581861 H -1.725055 0.348717 -2.138843 O -2.051920 -1.832008 -0.179704 H -1.821445 -2.083499 0.732075 O -2.644428 0.302202 0.625058 O -2.384614 -0.029667 1.869553 charge=0 mult=2 mol=5hoor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hpdhmC_60.log 22 Optimized geometry from 5hoor_1m5hpdhmC_60.log C 2.371853 0.650663 0.028150 C 0.105740 1.208395 -0.201023 C -0.284412 -0.180263 -0.164904 C 0.727677 -1.090507 -0.005830 H 0.533136 -2.153740 0.041082 N 2.020302 -0.714991 0.091270 N 1.392259 1.571421 -0.113021 O 3.582710 0.952825 0.107529 C -1.706581 -0.656085 -0.265082 N -0.791512 2.198200 -0.334451 H -1.784434 2.011863 -0.343367 H -0.466394 3.155288 -0.308392 C 3.095283 -1.708168 0.220991 H 3.754090 -1.654786 -0.648068 H 3.676527 -1.508826 1.122686 H 2.649206 -2.700113 0.283845 O -2.513134 0.018961 -1.165578 H -2.061499 0.057544 -2.025788 O -1.752955 -2.024738 -0.394059 H -2.672434 -2.284889 -0.575681 O -2.394935 -0.427485 1.093394 O -2.900800 0.774317 1.267875 charge=0 mult=2 mol=5hoor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hpdhmC_35.log 22 Optimized geometry from 5hoor_1m5hpdhmC_35.log C -2.515147 0.287040 0.081251 C -0.460721 1.417252 0.023582 C 0.268292 0.174897 -0.036511 C -0.484769 -0.967859 -0.099611 H -0.027817 -1.945077 -0.197006 N -1.834319 -0.942937 -0.043648 N -1.797773 1.433256 0.100825 O -3.762816 0.266795 0.162599 C 1.766045 0.076460 -0.140727 N 0.152358 2.612185 -0.017128 H 1.159284 2.688534 -0.025061 H -0.411626 3.448999 0.042254 C -2.630338 -2.176558 -0.117655 H -1.955106 -3.029835 -0.172633 H -3.259363 -2.263929 0.769535 H -3.264262 -2.153542 -1.006281 O 2.172228 -0.101200 -1.435443 H 3.145584 -0.163947 -1.454057 O 2.500374 1.099089 0.436921 H 2.300306 1.160048 1.387660 O 2.120178 -1.203828 0.674911 O 3.346406 -1.601627 0.425172 charge=0 mult=2 mol=5hoor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hpdhmC_6.log 22 Optimized geometry from 5hoor_1m5hpdhmC_6.log C 2.399775 0.433554 0.087106 C 0.271576 1.412570 0.101744 C -0.367285 0.131252 -0.079136 C 0.462985 -0.949914 -0.196471 H 0.085704 -1.950509 -0.361207 N 1.807134 -0.830040 -0.112617 N 1.602347 1.523798 0.182318 O 3.645923 0.496263 0.170857 C -1.864504 0.008259 -0.242340 N -0.440617 2.550175 0.178651 H -1.448646 2.535070 0.241897 H 0.049443 3.417002 0.353437 C 2.686158 -2.002389 -0.223645 H 3.362350 -1.876750 -1.071245 H 3.274800 -2.111104 0.688954 H 2.072629 -2.889874 -0.372015 O -2.619331 0.712163 0.669792 H -2.313052 0.509982 1.570553 O -2.349717 0.359100 -1.483595 H -1.699310 0.121242 -2.164503 O -2.252393 -1.475632 -0.126743 O -2.136755 -1.924716 1.106204 charge=0 mult=2 mol=5hoor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hpdhmC_1.log 22 Optimized geometry from 5hoor_1m5hpdhmC_1.log C -2.474528 0.568150 -0.053026 C -0.238398 1.263240 0.053666 C 0.229799 -0.099731 0.075492 C -0.731768 -1.071819 -0.000620 H -0.479314 -2.123917 0.007630 N -2.046416 -0.774316 -0.080546 N -1.542914 1.549937 -0.001567 O -3.701945 0.800844 -0.087597 C 1.667823 -0.505248 0.254894 N 0.605308 2.315423 0.115570 H 0.208323 3.241947 0.026482 H 1.594742 2.215498 -0.064621 C -3.063702 -1.833363 -0.140924 H -3.687096 -1.798412 0.754813 H -3.691367 -1.689812 -1.021640 H -2.559435 -2.796910 -0.202998 O 2.271536 -0.172778 1.457038 H 2.081308 0.742727 1.720129 O 1.853608 -1.834626 0.014760 H 2.763770 -2.073315 0.263490 O 2.415408 0.283171 -0.868005 O 3.701626 0.013077 -0.872993 charge=0 mult=2 mol=5hoor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hpdhmC_2.log 22 Optimized geometry from 5hoor_1m5hpdhmC_2.log C 2.365956 0.558951 0.089561 C 0.144936 1.281797 -0.083064 C -0.332935 -0.073784 -0.210127 C 0.618064 -1.057383 -0.180346 H 0.363535 -2.104829 -0.283782 N 1.930773 -0.778086 -0.030140 N 1.447016 1.552474 0.061707 O 3.590841 0.773280 0.216582 C -1.782767 -0.420790 -0.408068 N -0.695272 2.330748 -0.093825 H -0.309735 3.264124 -0.040027 H -1.681881 2.226662 -0.280459 C 2.938389 -1.846807 0.001718 H 3.638118 -1.720760 -0.826524 H 3.486692 -1.806698 0.944577 H 2.431000 -2.806482 -0.087990 O -2.394484 0.182991 -1.489369 H -1.739531 0.377466 -2.179671 O -2.081268 -1.765445 -0.415435 H -1.842191 -2.166922 0.438839 O -2.598757 0.223238 0.738114 O -2.370518 -0.370365 1.886707 charge=0 mult=2 mol=5hoor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hpdhmC_64.log 22 Optimized geometry from 5hoor_1m5hpdhmC_64.log C -2.512090 0.303775 0.065213 C -0.440213 1.397860 0.026421 C 0.272183 0.142541 -0.003119 C -0.497695 -0.988929 -0.056034 H -0.062509 -1.977277 -0.127283 N -1.848714 -0.937278 -0.025796 N -1.776719 1.440019 0.077815 O -3.760998 0.304402 0.126090 C 1.777555 0.072492 -0.101485 N 0.200756 2.578713 -0.019667 H -0.344262 3.427919 0.044111 H 1.207338 2.634016 0.044353 C -2.663930 -2.158811 -0.083224 H -2.002463 -3.023399 -0.125915 H -3.294740 -2.224425 0.804790 H -3.296774 -2.138227 -0.972610 O 2.293763 0.195619 -1.372533 H 1.706902 -0.252996 -2.003333 O 2.475478 0.985047 0.660512 H 2.173308 0.942392 1.583935 O 2.122196 -1.333706 0.441294 O 3.403446 -1.597832 0.324492 charge=0 mult=2 mol=5hoor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hpdhmC_42.log 22 Optimized geometry from 5hoor_1m5hpdhmC_42.log C -2.457889 0.569128 -0.111744 C -0.229128 1.260356 0.083177 C 0.235944 -0.104689 0.139036 C -0.726493 -1.075812 0.089839 H -0.486268 -2.129783 0.153214 N -2.038096 -0.775784 -0.028946 N -1.528594 1.551476 -0.047554 O -3.680355 0.799646 -0.234827 C 1.693499 -0.461493 0.273930 N 0.624645 2.296867 0.148174 H 1.599263 2.161948 0.375933 H 0.248491 3.235476 0.160125 C -3.059061 -1.831237 -0.076116 H -2.563498 -2.798420 -0.001987 H -3.755357 -1.709079 0.755501 H -3.609310 -1.770643 -1.016789 O 2.358679 0.195364 1.299569 H 1.841606 0.113966 2.118298 O 1.986454 -1.809540 0.346032 H 1.699002 -2.270670 -0.460957 O 2.320705 0.096168 -0.995869 O 3.624412 -0.091416 -1.036629 charge=0 mult=2 mol=5hoor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hpdhmC_3.log 22 Optimized geometry from 5hoor_1m5hpdhmC_3.log C -2.352806 0.544178 0.069353 C -0.145313 1.316661 -0.057509 C 0.358082 -0.021964 -0.244949 C -0.568993 -1.027941 -0.223840 H -0.281533 -2.066740 -0.324057 N -1.888856 -0.780780 -0.078725 N -1.454483 1.556231 0.083365 O -3.583515 0.730734 0.186910 C 1.819557 -0.342756 -0.378581 N 0.679135 2.376379 0.003411 H 1.665855 2.287310 -0.193734 H 0.280101 3.300494 0.099640 C -2.872593 -1.871825 -0.075275 H -3.429846 -1.862751 0.863129 H -3.568226 -1.745181 -0.907007 H -2.343208 -2.818176 -0.179590 O 2.099415 -1.687590 -0.595886 H 1.874448 -1.912556 -1.514849 O 2.527125 0.504016 -1.229749 H 2.017410 0.646438 -2.045208 O 2.541274 -0.036003 0.909241 O 2.041556 -0.694877 1.930750 charge=0 mult=2 mol=5hoor_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hphmC1a_13.log 21 Optimized geometry from 5hoor_1m5hphmC1a_13.log C 2.147510 0.576193 0.184907 C -0.097473 1.230248 0.064398 C -0.503818 -0.087218 -0.357227 C 0.488307 -1.022310 -0.470154 H 0.277826 -2.042013 -0.772304 N 1.783211 -0.725652 -0.215590 N 1.184680 1.520488 0.314258 O 3.356662 0.809207 0.405035 C -1.911592 -0.504479 -0.588234 H -1.989187 -1.515362 -0.993946 N -0.996843 2.214317 0.238044 H -1.959984 2.096414 -0.043184 H -0.670578 3.136091 0.496187 C 2.842536 -1.732917 -0.365183 H 3.562465 -1.404760 -1.117280 H 3.358563 -1.871819 0.586504 H 2.387395 -2.672622 -0.675920 O -2.640797 0.436766 -1.295740 H -3.485283 0.048980 -1.577467 O -2.199677 -1.594419 1.495508 O -2.650108 -0.601065 0.761370 charge=0 mult=2 mol=5hoor_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hphmC1a_10.log 21 Optimized geometry from 5hoor_1m5hphmC1a_10.log C -2.277372 0.542533 -0.149072 C -0.030884 1.180636 0.015475 C 0.382864 -0.179604 0.252974 C -0.606542 -1.124768 0.258885 H -0.389336 -2.175194 0.418684 N -1.904719 -0.801386 0.067788 N -1.317339 1.498267 -0.171480 O -3.490683 0.797729 -0.312320 C 1.795572 -0.609549 0.428951 H 1.890181 -1.671343 0.669541 N 0.865564 2.180751 -0.042548 H 1.832679 2.028842 0.207596 H 0.533340 3.127993 -0.165619 C -2.956560 -1.826131 0.071583 H -3.657568 -1.635694 0.886573 H -3.495223 -1.804292 -0.877275 H -2.492125 -2.802114 0.207885 O 2.495093 0.206818 1.308126 H 3.365602 -0.188268 1.480216 O 3.694926 -0.877326 -0.926419 O 2.433844 -0.492480 -0.953975 charge=0 mult=2 mol=5hoor_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hphmC1a_8.log 21 Optimized geometry from 5hoor_1m5hphmC1a_8.log C -2.169533 0.688023 -0.076482 C 0.131968 1.056976 0.162043 C 0.397497 -0.359215 0.220008 C -0.689917 -1.185020 0.121747 H -0.585890 -2.263907 0.155506 N -1.946305 -0.704593 -0.016289 N -1.112914 1.528393 0.018538 O -3.344967 1.092717 -0.213702 C 1.747891 -0.971962 0.359480 H 1.697308 -2.059608 0.447073 N 1.120437 1.960400 0.259693 H 0.895687 2.942554 0.176221 H 2.089554 1.678685 0.313909 C -3.106532 -1.603305 -0.098802 H -3.786234 -1.403392 0.731734 H -3.634964 -1.442931 -1.040192 H -2.756909 -2.633817 -0.045300 O 2.504501 -0.369068 1.342064 H 3.314862 -0.884071 1.489543 O 3.176875 0.241101 -1.147439 O 2.472318 -0.861737 -1.004680 charge=0 mult=2 mol=5hoor_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hphmC1a_2.log 21 Optimized geometry from 5hoor_1m5hphmC1a_2.log C 2.150905 0.627056 0.079528 C -0.129662 1.143147 -0.040751 C -0.479831 -0.241797 -0.220917 C 0.554245 -1.137368 -0.188187 H 0.384907 -2.203030 -0.295789 N 1.838220 -0.743155 -0.034721 N 1.141730 1.532576 0.088279 O 3.352973 0.953591 0.181864 C -1.857753 -0.753018 -0.484353 H -1.905306 -1.840637 -0.425887 N -1.070999 2.109571 -0.014067 H -0.777534 3.054910 0.196205 H -2.052208 1.893758 0.095693 C 2.937957 -1.716629 -0.002283 H 3.622395 -1.528462 -0.831569 H 3.482465 -1.627595 0.939402 H 2.520502 -2.719063 -0.091178 O -2.467674 -0.355129 -1.669431 H -2.227319 0.555957 -1.903709 O -2.500998 -0.750455 1.785617 O -2.817516 -0.273897 0.599722 charge=0 mult=2 mol=5hoor_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hphmC1b_6.log 21 Optimized geometry from 5hoor_1m5hphmC1b_6.log C 2.244911 0.358009 0.076299 C 0.175945 1.437133 -0.082831 C -0.526012 0.183550 -0.201946 C 0.246208 -0.944218 -0.177050 H -0.170758 -1.937015 -0.282441 N 1.592476 -0.884170 -0.031193 N 1.504813 1.492774 0.049799 O 3.490673 0.366753 0.196195 C -2.016945 0.166155 -0.427815 H -2.295326 0.593675 -1.394701 N -0.487138 2.609294 -0.128221 H 0.034224 3.463147 0.019274 H -1.493458 2.643275 -0.044008 C 2.411203 -2.103424 0.000008 H 3.115865 -2.098286 -0.833907 H 2.968456 -2.148447 0.937499 H 1.756183 -2.970493 -0.078102 O -2.759243 0.826131 0.544998 H -2.428177 0.583365 1.426107 O -2.609163 -1.857345 0.579624 O -2.493507 -1.240257 -0.583619 charge=0 mult=2 mol=5hoor_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hphmC1b_11.log 21 Optimized geometry from 5hoor_1m5hphmC1b_11.log C 2.242615 0.353265 -0.068472 C 0.167511 1.423626 -0.186988 C -0.537377 0.184221 0.005957 C 0.231619 -0.930322 0.180565 H -0.197897 -1.911830 0.335520 N 1.586283 -0.870389 0.156947 N 1.502421 1.478141 -0.225492 O 3.493439 0.357410 -0.113478 C -2.039473 0.153861 -0.001513 H -2.471703 0.522370 -0.937287 N -0.504820 2.578110 -0.367100 H 0.023198 3.437547 -0.442424 H -1.491726 2.647806 -0.163597 C 2.405128 -2.077577 0.334993 H 2.991714 -2.265484 -0.566507 H 3.083192 -1.941119 1.179251 H 1.746241 -2.923499 0.528117 O -2.537471 0.820214 1.114380 H -3.471234 1.042032 0.963550 O -2.567838 -1.866967 -1.049598 O -2.528018 -1.254568 0.119401 charge=0 mult=2 mol=5hoor_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hphmC1b_2.log 21 Optimized geometry from 5hoor_1m5hphmC1b_2.log C 2.236610 0.352055 -0.066170 C 0.162860 1.424604 -0.189509 C -0.544431 0.184599 -0.002355 C 0.223893 -0.931861 0.169301 H -0.205603 -1.914312 0.317599 N 1.578240 -0.872366 0.152223 N 1.497823 1.478022 -0.221518 O 3.487265 0.355178 -0.105960 C -2.049650 0.158102 -0.023313 H -2.471917 0.503478 -0.969960 N -0.507735 2.579827 -0.368456 H 0.020888 3.439042 -0.442304 H -1.496892 2.648083 -0.174584 C 2.395605 -2.081431 0.325630 H 2.985458 -2.263570 -0.574883 H 3.070575 -1.951067 1.173274 H 1.735356 -2.928123 0.510478 O -2.654606 0.882407 1.000348 H -2.142664 0.782448 1.820746 O -2.549782 -1.897998 -1.013633 O -2.535730 -1.245933 0.134542 charge=0 mult=2 mol=5hoor_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hphmC1a_6.log 21 Optimized geometry from 5hoor_1m5hphmC1a_6.log C -2.178904 0.696855 -0.029202 C 0.133147 1.047412 0.111570 C 0.396612 -0.369692 0.105010 C -0.700384 -1.185693 0.004750 H -0.602594 -2.265658 -0.009862 N -1.957360 -0.696221 -0.071000 N -1.111970 1.527441 0.052917 O -3.356256 1.112223 -0.077561 C 1.734505 -1.021624 0.268603 H 1.649535 -2.106196 0.203886 N 1.130471 1.951375 0.215125 H 0.883063 2.929690 0.136925 H 2.087929 1.693148 0.000349 C -3.125272 -1.584995 -0.157806 H -3.770559 -1.426799 0.708308 H -3.688157 -1.368923 -1.067489 H -2.780639 -2.618281 -0.175131 O 2.466160 -0.710895 1.400680 H 2.360042 0.219901 1.652945 O 3.293518 0.350397 -0.919427 O 2.580974 -0.755304 -0.984537 charge=0 mult=2 mol=5hoor_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hphmC1b_5.log 21 Optimized geometry from 5hoor_1m5hphmC1b_5.log C 2.244427 0.361195 0.071088 C 0.176895 1.443761 -0.082932 C -0.528588 0.191587 -0.189475 C 0.241170 -0.937226 -0.165012 H -0.177284 -1.930078 -0.262205 N 1.588995 -0.879368 -0.030197 N 1.506621 1.497390 0.041284 O 3.490734 0.367990 0.187299 C -2.018731 0.172141 -0.393302 H -2.312899 0.617123 -1.350472 N -0.482809 2.618148 -0.136502 H 0.042801 3.469868 0.008730 H -1.486745 2.657296 -0.031509 C 2.404307 -2.100766 0.005819 H 3.105824 -2.103732 -0.830726 H 2.964759 -2.141176 0.941648 H 1.746457 -2.966456 -0.063693 O -2.664035 0.773247 0.681846 H -3.572221 1.000447 0.421363 O -2.534335 -1.919573 0.538813 O -2.507016 -1.226743 -0.587002 charge=0 mult=2 mol=5hoor_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hpmC_10.log 20 Optimized geometry from 5hoor_1m5hpmC_10.log C 1.935184 0.700209 0.120199 C -0.357031 1.023414 -0.217873 C -0.587275 -0.390489 -0.365006 C 0.511936 -1.195661 -0.227432 H 0.436905 -2.273796 -0.317692 N 1.745650 -0.693308 0.011228 N 0.863997 1.521822 0.010586 O 3.095337 1.125263 0.318930 C -1.917937 -0.984765 -0.668973 H -2.493048 -0.437903 -1.418804 H -1.833008 -2.035618 -0.949361 N -1.370421 1.902945 -0.331382 H -1.181042 2.882910 -0.168069 H -2.334884 1.598089 -0.336533 C 2.919060 -1.570291 0.126628 H 3.624064 -1.354208 -0.678576 H 3.410564 -1.406172 1.087063 H 2.589198 -2.606324 0.057510 O -2.769653 -1.024128 0.556703 O -3.565303 0.026153 0.660139 charge=0 mult=2 mol=5hoor_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hpmC_3.log 20 Optimized geometry from 5hoor_1m5hpmC_3.log C -2.058279 0.550781 -0.137548 C 0.177301 1.172859 0.146088 C 0.587318 -0.192594 0.344459 C -0.401176 -1.135280 0.255606 H -0.190971 -2.191323 0.384238 N -1.690467 -0.802430 0.013904 N -1.098912 1.505827 -0.078341 O -3.266620 0.816307 -0.325972 C 1.986566 -0.591838 0.641888 H 2.496783 0.068437 1.347126 H 2.056851 -1.626972 0.980601 N 1.075023 2.174429 0.198520 H 0.770070 3.118845 0.004017 H 2.067240 1.995372 0.246140 C -2.746229 -1.821837 -0.042382 H -3.459406 -1.661776 0.768992 H -3.270446 -1.758666 -0.997268 H -2.289162 -2.805452 0.060772 O 2.772620 -0.516679 -0.628492 O 4.062317 -0.696601 -0.418268 charge=0 mult=2 mol=5hoor_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hpmC_9.log 20 Optimized geometry from 5hoor_1m5hpmC_9.log C -1.928837 0.551576 0.199131 C 0.277841 1.247471 -0.138672 C 0.697012 -0.081130 -0.501668 C -0.271217 -1.047373 -0.463440 H -0.052696 -2.080595 -0.708598 N -1.553747 -0.766220 -0.129933 N -0.989377 1.527842 0.188710 O -3.126208 0.769453 0.493434 C 2.091358 -0.429443 -0.882428 H 2.161515 -1.433203 -1.304124 H 2.562375 0.291004 -1.555190 N 1.155874 2.266291 -0.118661 H 0.839799 3.186047 0.158389 H 2.140104 2.129534 -0.294143 C -2.583871 -1.812367 -0.107094 H -2.994466 -1.907032 0.900216 H -3.388518 -1.555066 -0.798325 H -2.129104 -2.755510 -0.407550 O 3.021278 -0.405182 0.291129 O 2.714682 -1.319642 1.189631 charge=0 mult=2 mol=5hoor_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5hpmC_6.log 20 Optimized geometry from 5hoor_1m5hpmC_6.log C -2.051323 0.191520 0.069348 C -0.112805 1.497929 0.011728 C 0.730937 0.339854 -0.110730 C 0.092843 -0.864974 -0.139034 H 0.627570 -1.801052 -0.233289 N -1.261833 -0.961732 -0.048941 N -1.443221 1.402181 0.101515 O -3.297027 0.061245 0.141825 C 2.226902 0.490125 -0.206238 H 2.518068 1.083699 -1.079146 H 2.666734 0.925206 0.696025 N 0.417989 2.736203 0.050058 H -0.201432 3.532464 0.119447 H 1.408460 2.908019 -0.040714 C -1.933175 -2.266557 -0.119402 H -2.564814 -2.407371 0.759264 H -2.554561 -2.317732 -1.016413 H -1.176523 -3.049682 -0.154390 O 2.878786 -0.795148 -0.435697 O 3.113951 -1.445785 0.693466 charge=0 mult=2 mol=5hoor_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5pcaC5_10.log 19 Optimized geometry from 5hoor_1m5pcaC5_10.log C -2.235518 0.613838 -0.008193 C 0.031572 1.228255 0.012627 C 0.448283 -0.164840 0.007712 C -0.574131 -1.106515 0.007865 H -0.347570 -2.166596 0.008966 N -1.859845 -0.765117 0.004442 N -1.267671 1.552801 0.003186 O -3.449611 0.877131 -0.027895 N 0.891662 2.252602 0.030152 H 0.516846 3.192432 0.033092 H 1.891921 2.119731 0.038336 C -2.927916 -1.776353 -0.001040 H -3.575241 -1.622591 0.863117 H -3.515758 -1.680120 -0.915112 H -2.471318 -2.763646 0.047545 C 1.782612 -0.727173 0.005855 O 2.118047 -1.886969 0.026672 O 2.798577 0.314860 -0.032710 O 4.033323 -0.150583 -0.027237 charge=0 mult=2 mol=5hoor_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5pcaC5_7.log 19 Optimized geometry from 5hoor_1m5pcaC5_7.log C -2.146403 0.442632 -0.098288 C -0.035428 1.449348 -0.056578 C 0.620979 0.164080 0.115982 C -0.212105 -0.940816 0.234130 H 0.174502 -1.933135 0.426399 N -1.536155 -0.829567 0.145706 N -1.363982 1.540085 -0.172343 O -3.382139 0.469529 -0.217708 N 0.666460 2.584369 -0.119671 H 0.172829 3.456927 -0.254531 H 1.669994 2.588181 0.004514 C -2.418957 -1.998857 0.286968 H -3.108868 -1.832658 1.115411 H -2.987291 -2.138720 -0.633399 H -1.807651 -2.877960 0.484411 C 2.050526 0.057524 0.209336 O 2.875269 0.932788 0.366589 O 2.638338 -1.281343 0.149235 O 2.164851 -2.042264 -0.831609 charge=0 mult=2 mol=5hoor_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hoor_1m5pcaC5_8.log 19 Optimized geometry from 5hoor_1m5pcaC5_8.log C 2.059550 0.687913 0.043901 C -0.215995 1.115735 -0.318266 C -0.536257 -0.290007 -0.183819 C 0.534851 -1.154621 -0.044543 H 0.382094 -2.226447 0.015173 N 1.791869 -0.712647 0.050722 N 1.040077 1.547032 -0.176815 O 3.233261 1.054484 0.225945 N -1.136563 2.036073 -0.634899 H -0.836164 2.993630 -0.763874 H -2.095392 1.804274 -0.848483 C 2.926233 -1.632646 0.229440 H 3.663162 -1.450794 -0.553801 H 3.385023 -1.462877 1.205062 H 2.560081 -2.656287 0.162538 C -1.843972 -0.915252 -0.242723 O -2.143179 -2.007531 -0.662068 O -2.978762 -0.169541 0.283786 O -2.670439 0.627409 1.303136 charge=0 mult=2 mol=5hor_1m5caC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5caC.log 18 Optimized geometry from 5hor_1m5caC.log C -1.844326 0.659906 -0.025353 C 0.417168 1.207442 -0.073330 C 0.805181 -0.194475 0.044949 C -0.232433 -1.137672 0.101204 H -0.017419 -2.198772 0.164276 N -1.496332 -0.755724 0.083136 N -0.861202 1.578663 -0.103710 O -3.046957 0.924057 -0.040174 N 1.364563 2.137041 -0.163739 H 1.102216 3.112668 -0.246606 H 2.343522 1.897465 -0.057109 C -2.598767 -1.726084 0.138930 H -3.238626 -1.490585 0.990181 H -3.180487 -1.651231 -0.781415 H -2.177716 -2.724195 0.243555 C 2.224588 -0.675648 0.037611 O 3.052465 -0.158803 0.822911 O 2.430847 -1.573507 -0.828581 charge=0 mult=2 mol=5hor_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5dhmC19a6.log 20 Optimized geometry from 5hor_1m5dhmC19a6.log C 1.867552 0.703627 0.018610 C -0.443858 1.074548 0.004732 C -0.711150 -0.343412 -0.131239 C 0.389857 -1.179358 -0.131926 H 0.275301 -2.256368 -0.190389 N 1.640147 -0.702548 -0.071030 N 0.808535 1.541166 0.053060 O 3.048010 1.094456 0.062361 C -2.088201 -0.963153 -0.099425 H -2.079209 -1.990720 -0.489368 N -1.440444 1.963576 0.070804 H -1.218418 2.948070 0.136481 H -2.402012 1.665860 -0.033704 C 2.809228 -1.594095 -0.107550 H 3.416984 -1.367636 -0.985144 H 3.407872 -1.443855 0.792085 H 2.462287 -2.625698 -0.153918 O -2.273118 -0.926110 1.269270 O -3.021616 -0.183099 -0.831787 H -3.887258 -0.615927 -0.763849 charge=0 mult=2 mol=5hor_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5dhmC21na.log 20 Optimized geometry from 5hor_1m5dhmC21na.log C -1.931927 0.496866 -0.035937 C 0.245700 1.349261 -0.090741 C 0.808660 0.019651 -0.106784 C -0.082608 -1.028747 0.023581 H 0.259492 -2.054629 0.078705 N -1.407120 -0.824555 0.052877 N -1.076515 1.542949 -0.083052 O -3.169405 0.629402 -0.055735 C 2.291225 -0.273776 -0.113962 H 2.888737 0.530141 -0.566819 N 1.030380 2.435127 -0.106429 H 0.602569 3.352024 -0.089273 H 2.036709 2.377211 -0.052611 C -2.354954 -1.946668 0.123943 H -2.997968 -1.824357 0.996698 H -2.970095 -1.965111 -0.777292 H -1.790285 -2.874214 0.205910 O 2.546051 -1.488093 -0.802204 H 3.504215 -1.637812 -0.787991 O 2.471208 -0.350988 1.251478 charge=0 mult=2 mol=5hor_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5dhmC1910.log 20 Optimized geometry from 5hor_1m5dhmC1910.log C 1.929560 0.502853 -0.038579 C -0.251236 1.345629 -0.091994 C -0.808034 0.013842 -0.104501 C 0.086121 -1.030032 0.028300 H -0.255327 -2.056437 0.083112 N 1.410226 -0.820416 0.057269 N 1.070218 1.545772 -0.090711 O 3.166677 0.640115 -0.060703 C -2.300929 -0.288068 -0.115435 H -2.883291 0.496283 -0.621536 N -1.043129 2.426347 -0.109623 H -0.622365 3.346587 -0.098034 H -2.048836 2.360760 -0.051766 C 2.362541 -1.938441 0.132050 H 2.976774 -1.959191 -0.769767 H 3.006321 -1.809626 1.003345 H 1.801260 -2.867541 0.219570 O -2.472569 -0.309176 1.241728 O -2.625257 -1.550421 -0.678587 H -2.694694 -1.451601 -1.642020 charge=0 mult=2 mol=5hor_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5dhmC197.log 20 Optimized geometry from 5hor_1m5dhmC197.log C 1.932818 0.508731 -0.026567 C -0.253530 1.333740 -0.100980 C -0.803791 -0.003050 -0.121597 C 0.099799 -1.039219 0.010348 H -0.218112 -2.073916 0.053331 N 1.422338 -0.818763 0.051275 N 1.065788 1.544363 -0.083099 O 3.168809 0.655641 -0.028801 C -2.302044 -0.286283 -0.159493 H -2.850179 0.477335 -0.726321 N -1.050410 2.410871 -0.127341 H -0.631540 3.331526 -0.094702 H -2.054948 2.344053 -0.053249 C 2.383505 -1.929842 0.116734 H 3.002184 -1.932360 -0.782344 H 3.021502 -1.806953 0.993040 H 1.830000 -2.864890 0.188824 O -2.502262 -0.225221 1.198415 O -2.672252 -1.517621 -0.749841 H -2.457814 -2.236945 -0.133279 charge=0 mult=2 mol=5hor_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5dhmC21a5.log 20 Optimized geometry from 5hor_1m5dhmC21a5.log C -1.864357 0.708955 0.023493 C 0.447512 1.075404 0.013784 C 0.712395 -0.341071 -0.128788 C -0.389432 -1.175567 -0.135950 H -0.276225 -2.252676 -0.199509 N -1.639487 -0.696928 -0.076855 N -0.804009 1.544623 0.064523 O -3.044404 1.101598 0.068737 C 2.099513 -0.969335 -0.108685 H 2.088924 -1.966047 -0.573800 N 1.448623 1.959354 0.080978 H 1.231985 2.945479 0.140564 H 2.405069 1.652387 -0.047994 C -2.810282 -1.585734 -0.123194 H -3.411917 -1.439169 0.775046 H -3.414177 -1.353189 -1.001889 H -2.465202 -2.617777 -0.173825 O 3.124693 -0.176988 -0.695371 H 3.078225 -0.274093 -1.660542 O 2.239129 -1.002131 1.253818 charge=0 mult=2 mol=5hor_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5dhmC19a5.log 20 Optimized geometry from 5hor_1m5dhmC19a5.log C -1.870282 0.692688 0.073074 C 0.435915 1.062683 -0.066325 C 0.704332 -0.358441 -0.038462 C -0.396248 -1.190668 -0.088518 H -0.285420 -2.268673 -0.133638 N -1.647493 -0.709587 -0.044926 N -0.808990 1.531899 0.035405 O -3.044289 1.086331 0.187602 C 2.093403 -0.970824 0.040869 H 2.011159 -2.063189 0.110784 N 1.434132 1.961177 -0.148594 H 1.189735 2.942067 -0.201722 H 2.343006 1.683674 -0.496967 C -2.816880 -1.601816 -0.046747 H -3.371554 -1.481114 0.885098 H -3.466214 -1.349401 -0.886577 H -2.472212 -2.630684 -0.143450 O 2.600197 -0.553866 -1.167496 O 2.867622 -0.593920 1.166421 H 2.918279 0.372803 1.237710 charge=0 mult=2 mol=5hor_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5dhmC19jb.log 20 Optimized geometry from 5hor_1m5dhmC19jb.log C -1.940258 0.596137 0.003504 C 0.310629 1.227255 -0.109119 C 0.740178 -0.144410 -0.090331 C -0.239682 -1.092781 -0.001628 H -0.010961 -2.151345 0.017500 N -1.549355 -0.756072 0.067496 N -0.985547 1.555730 -0.068057 O -3.163111 0.860589 0.025328 C 2.197958 -0.534806 -0.231541 H 2.556279 -0.091034 -1.204052 N 1.205082 2.230758 -0.195170 H 0.868736 3.182870 -0.135041 H 2.186243 2.058178 -0.022862 C -2.595240 -1.784107 0.152106 H -3.228299 -1.597094 1.020824 H -3.209691 -1.762811 -0.750557 H -2.118807 -2.759033 0.249902 O 2.416658 -1.846205 -0.459463 O 2.938875 0.035476 0.834421 H 3.884359 -0.095259 0.654165 charge=0 mult=2 mol=5hor_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5dhmC217.log 20 Optimized geometry from 5hor_1m5dhmC217.log C 1.931005 0.603690 0.011076 C -0.323435 1.221498 -0.116678 C -0.745445 -0.153340 -0.103228 C 0.240521 -1.095364 -0.014519 H 0.021172 -2.155839 -0.003992 N 1.548471 -0.750424 0.062764 N 0.970432 1.557180 -0.063321 O 3.151984 0.876733 0.044898 C -2.210760 -0.539555 -0.251595 H -2.567029 -0.118819 -1.223432 N -1.222136 2.220603 -0.208434 H -0.891118 3.174330 -0.144726 H -2.204708 2.042475 -0.050028 C 2.600794 -1.772622 0.134996 H 3.214441 -1.736422 -0.767824 H 3.233306 -1.592067 1.005424 H 2.130835 -2.751779 0.221156 O -3.044393 0.052993 0.732977 H -2.646846 -0.087541 1.607787 O -2.398028 -1.873687 -0.420593 charge=0 mult=2 mol=5hor_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5dhmC19hb.log 20 Optimized geometry from 5hor_1m5dhmC19hb.log C -1.909158 0.672369 0.013928 C 0.395896 1.062429 -0.008329 C 0.684381 -0.347689 -0.053660 C -0.395755 -1.186475 -0.065446 H -0.278034 -2.264585 -0.087532 N -1.665550 -0.717127 -0.041648 N -0.857776 1.526279 0.025431 O -3.096734 1.063512 0.048311 C 2.070594 -0.916391 0.013762 H 2.028445 -2.012070 -0.091465 N 1.393529 1.963304 0.027098 H 1.164404 2.948222 0.036948 H 2.352887 1.687044 -0.129257 C -2.818619 -1.628010 -0.046955 H -3.407184 -1.486023 0.861377 H -3.448411 -1.423820 -0.914802 H -2.455278 -2.654251 -0.092259 O 2.718494 -0.641993 1.231831 O 2.888431 -0.332518 -0.992864 H 3.706192 -0.851118 -1.077209 charge=0 mult=2 mol=5hor_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hmC5.log 19 Optimized geometry from 5hor_1m5hmC5.log C -1.658001 0.573460 0.006837 C 0.584173 1.233621 -0.004494 C 1.043777 -0.128080 -0.003970 C 0.072048 -1.086532 -0.009983 H 0.315796 -2.141965 -0.013124 N -1.249367 -0.770956 -0.012364 N -0.717054 1.548373 0.003011 O -2.887325 0.821691 0.025824 C 2.507495 -0.481809 -0.000260 H 3.036956 -0.029853 -0.869706 H 3.039117 0.000144 0.851629 N 1.461685 2.256577 -0.011474 H 1.113201 3.205689 -0.011186 H 2.460465 2.113080 -0.020161 C -2.279522 -1.816669 -0.013512 H -2.863099 -1.767733 0.908428 H -2.946476 -1.677143 -0.866068 H -1.790377 -2.787328 -0.087673 O 2.830794 -1.811290 0.024918 charge=0 mult=2 mol=5hor_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hmC2.log 19 Optimized geometry from 5hor_1m5hmC2.log C -1.597274 0.711241 0.057337 C 0.721169 0.980174 -0.095600 C 0.935376 -0.439012 -0.178989 C -0.185459 -1.216121 -0.130496 H -0.129511 -2.297997 -0.185191 N -1.430053 -0.682206 -0.015082 N -0.502564 1.510173 0.018607 O -2.761214 1.166851 0.158331 C 2.293544 -1.062880 -0.333637 H 2.225142 -2.150464 -0.511619 H 2.815440 -0.690995 -1.244888 N 1.761135 1.836049 -0.149575 H 1.586471 2.826002 -0.041721 H 2.717208 1.514689 -0.111647 C -2.624303 -1.535532 0.040032 H -3.166198 -1.359766 0.971304 H -3.282354 -1.311016 -0.801908 H -2.313146 -2.578578 -0.009511 O 3.197338 -0.820253 0.692377 charge=0 mult=2 mol=5hor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hpdhmC18_59.log 22 Optimized geometry from 5hor_1m5hpdhmC18_59.log C -2.391809 0.436075 0.139863 C -0.277265 1.432145 0.119299 C 0.371414 0.145338 -0.084922 C -0.467882 -0.958173 -0.228071 H -0.061796 -1.940982 -0.435023 N -1.785617 -0.849048 -0.100551 N -1.604632 1.527718 0.235030 O -3.625762 0.463869 0.244524 C 1.841664 -0.038601 -0.372785 N 0.441994 2.550568 0.209452 H -0.032275 3.431209 0.364274 H 1.454315 2.510093 0.197453 C -2.672060 -2.016371 -0.220298 H -2.063272 -2.901290 -0.396731 H -3.244590 -2.131386 0.700826 H -3.358456 -1.860426 -1.053967 O 1.850646 0.131354 -1.699310 O 2.636198 0.846104 0.375514 H 3.508568 0.886855 -0.053272 O 2.288970 -1.400265 -0.136637 O 2.220474 -1.702813 1.282418 H 3.046719 -1.307206 1.618338 charge=0 mult=2 mol=5hor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hpdhmC20_72.log 22 Optimized geometry from 5hor_1m5hpdhmC20_72.log C -2.350782 0.640953 0.099733 C -0.113025 1.258986 -0.186515 C 0.320587 -0.128422 -0.111847 C -0.687462 -1.088748 -0.030013 H -0.451351 -2.145485 -0.048624 N -1.965881 -0.747675 0.085528 N -1.400991 1.586369 -0.049514 O -3.556330 0.888879 0.238682 C 1.733025 -0.609352 -0.348794 N 0.764155 2.242897 -0.382015 H 1.755640 2.043098 -0.438956 H 0.433191 3.198559 -0.425648 C -3.027961 -1.759944 0.182662 H -2.571118 -2.747368 0.140443 H -3.566309 -1.634172 1.122908 H -3.720744 -1.630299 -0.650218 O 1.954356 -1.826787 0.314891 H 2.697620 -2.266351 -0.132026 O 1.759364 -0.648029 -1.683859 O 2.757686 0.342609 0.057402 O 2.734582 0.497952 1.500652 H 3.198530 -0.306944 1.800629 charge=0 mult=2 mol=5hor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hpdhmC18_73.log 22 Optimized geometry from 5hor_1m5hpdhmC18_73.log C 2.392303 0.435899 -0.155694 C 0.274153 1.424319 -0.110846 C -0.368285 0.135825 0.101168 C 0.478106 -0.962553 0.242658 H 0.078182 -1.946174 0.459962 N 1.794539 -0.849645 0.099847 N 1.599575 1.524195 -0.245371 O 3.624944 0.468497 -0.276477 C -1.846218 -0.047559 0.402620 N -0.450822 2.540041 -0.192089 H -1.462561 2.496371 -0.150737 H 0.017625 3.423776 -0.347006 C 2.686856 -2.012442 0.219433 H 3.251463 -2.132079 -0.705974 H 3.379931 -1.848514 1.046037 H 2.083333 -2.898563 0.407938 O -1.809809 0.077552 1.727339 O -2.706503 0.880908 -0.207842 H -2.756054 0.677060 -1.158581 O -2.302295 -1.397016 0.110634 O -2.462741 -1.542907 -1.328865 H -1.645222 -2.011228 -1.582698 charge=0 mult=2 mol=5hor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hpdhmC18_11.log 22 Optimized geometry from 5hor_1m5hpdhmC18_11.log C 2.391974 0.427377 -0.154325 C 0.280309 1.427458 -0.107565 C -0.368361 0.142112 0.103399 C 0.470013 -0.961170 0.248022 H 0.065165 -1.942138 0.465695 N 1.787202 -0.854361 0.105409 N 1.605923 1.520761 -0.243100 O 3.624373 0.451946 -0.278218 C -1.850934 -0.022686 0.378371 N -0.438699 2.547578 -0.184080 H -1.450118 2.513428 -0.138093 H 0.034076 3.429439 -0.336338 C 2.673407 -2.022037 0.221820 H 3.234380 -2.144202 -0.705509 H 3.369960 -1.862131 1.046284 H 2.065465 -2.904866 0.411445 O -1.861396 0.196541 1.691974 O -2.694290 0.858549 -0.320739 H -2.614899 0.690019 -1.275442 O -2.286135 -1.392605 0.174007 O -2.253918 -1.693422 -1.249417 H -3.192530 -1.591802 -1.494829 charge=0 mult=2 mol=5hor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hpdhmC18_7.log 22 Optimized geometry from 5hor_1m5hpdhmC18_7.log C -2.391360 0.434190 0.144048 C -0.277663 1.434564 0.125357 C 0.374331 0.148786 -0.079821 C -0.466020 -0.952417 -0.236173 H -0.058578 -1.933505 -0.451551 N -1.784206 -0.846833 -0.110121 N -1.605347 1.526237 0.243888 O -3.625099 0.459428 0.254145 C 1.845413 -0.039099 -0.371839 N 0.437347 2.555657 0.213977 H -0.040374 3.434292 0.369430 H 1.449834 2.518154 0.193665 C -2.668774 -2.014403 -0.242027 H -2.059147 -2.894860 -0.437321 H -3.234238 -2.145839 0.681311 H -3.361238 -1.847490 -1.068424 O 1.830308 0.077609 -1.706361 O 2.638349 0.885585 0.323754 H 3.510926 0.902303 -0.105568 O 2.313389 -1.386527 -0.100848 O 2.385664 -1.605521 1.336870 H 1.621798 -2.192788 1.486492 charge=0 mult=2 mol=5hor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hpdhmC20_34.log 22 Optimized geometry from 5hor_1m5hpdhmC20_34.log C -2.343268 0.632871 0.107803 C -0.110980 1.263969 -0.190516 C 0.328776 -0.123280 -0.140319 C -0.674284 -1.087547 -0.065147 H -0.432834 -2.142960 -0.098587 N -1.953555 -0.753170 0.067864 N -1.398341 1.584982 -0.036808 O -3.547981 0.874799 0.264030 C 1.752635 -0.595401 -0.382942 N 0.759796 2.256167 -0.382464 H 0.423933 3.210774 -0.406991 H 1.752307 2.067449 -0.450622 C -3.009754 -1.770947 0.171796 H -2.549720 -2.755868 0.109595 H -3.531156 -1.658842 1.123333 H -3.718255 -1.635215 -0.646725 O 2.016021 -1.889049 0.093208 H 2.040842 -1.864804 1.065556 O 1.788286 -0.524796 -1.710898 O 2.756012 0.327345 0.133142 O 2.772592 0.241937 1.584542 H 2.221389 1.003718 1.848047 charge=0 mult=2 mol=5hor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hpdhmC18_48.log 22 Optimized geometry from 5hor_1m5hpdhmC18_48.log C 2.346093 0.645185 0.107573 C 0.108589 1.260694 -0.185586 C -0.323032 -0.128383 -0.125133 C 0.686605 -1.086165 -0.045667 H 0.452271 -2.143497 -0.072300 N 1.964283 -0.743589 0.079782 N 1.395251 1.590017 -0.039518 O 3.550340 0.894922 0.256557 C -1.738855 -0.620383 -0.368515 N -0.769985 2.244420 -0.376187 H -1.760790 2.041430 -0.434063 H -0.441896 3.201488 -0.408395 C 3.028044 -1.753804 0.178737 H 3.728929 -1.615207 -0.645871 H 3.556474 -1.635139 1.125568 H 2.574657 -2.742175 0.122954 O -1.747792 -0.646162 -1.699545 O -2.016534 -1.878942 0.189361 H -1.937966 -1.829517 1.157206 O -2.751022 0.338545 0.050924 O -2.719821 0.454506 1.499952 H -3.464540 -0.119139 1.759917 charge=0 mult=2 mol=5hor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hpdhmC20_54.log 22 Optimized geometry from 5hor_1m5hpdhmC20_54.log C -2.513380 0.290231 -0.109198 C -0.470096 1.425834 -0.007482 C 0.267943 0.173089 -0.007418 C -0.491845 -0.992723 0.076031 H -0.016828 -1.960559 0.178405 N -1.820639 -0.963421 0.022612 N -1.802524 1.436891 -0.101091 O -3.747542 0.247692 -0.211517 C 1.776913 0.063981 0.111869 N 0.160759 2.597686 0.072849 H -0.382610 3.451805 0.073953 H 1.173141 2.634954 0.087901 C -2.628836 -2.190332 0.105382 H -3.292891 -2.122247 0.968403 H -3.225667 -2.293794 -0.801531 H -1.961797 -3.044116 0.214767 O 2.517608 1.170136 -0.344642 H 2.500618 1.176094 -1.316816 O 1.885011 -0.077069 1.436383 O 2.144116 -1.105345 -0.664111 O 3.504861 -1.471595 -0.318510 H 3.366237 -2.071257 0.438387 charge=0 mult=2 mol=5hor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hpdhmC20_35.log 22 Optimized geometry from 5hor_1m5hpdhmC20_35.log C 2.518416 0.291366 0.104098 C 0.475798 1.431820 0.024578 C -0.264820 0.179766 0.020894 C 0.493682 -0.987577 -0.066751 H 0.016241 -1.954432 -0.166017 N 1.822118 -0.961053 -0.023227 N 1.809042 1.438630 0.106249 O 3.753172 0.246527 0.194893 C -1.763997 0.051484 -0.106597 N -0.152023 2.605659 -0.040113 H -1.164559 2.642997 -0.030179 H 0.394211 3.457829 -0.026898 C 2.626625 -2.189911 -0.114468 H 1.956583 -3.041767 -0.220689 H 3.284003 -2.121665 -0.982538 H 3.229980 -2.296547 0.787723 O -2.454643 1.170580 0.393152 H -3.323406 1.193397 -0.041442 O -1.878257 -0.134263 -1.431953 O -2.134887 -1.113664 0.679208 O -3.515543 -1.431756 0.366286 H -3.419965 -2.023540 -0.403529 charge=0 mult=2 mol=5hor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hpdhmC20_49.log 22 Optimized geometry from 5hor_1m5hpdhmC20_49.log C -2.335083 0.643277 0.096432 C -0.097723 1.245556 -0.222609 C 0.327317 -0.143880 -0.137518 C -0.685640 -1.097768 -0.054363 H -0.456320 -2.155896 -0.071989 N -1.961469 -0.747534 0.067700 N -1.380792 1.582203 -0.069071 O -3.535373 0.900931 0.259750 C 1.747434 -0.618409 -0.338187 N 0.780139 2.225129 -0.445883 H 0.449117 3.180331 -0.499295 H 1.768511 2.027398 -0.542977 C -3.029499 -1.751686 0.181759 H -3.544833 -1.628093 1.135229 H -3.739998 -1.611093 -0.634157 H -2.582244 -2.742674 0.122376 O 1.934071 -1.872503 0.259379 H 2.715269 -2.274291 -0.156601 O 1.829634 -0.582524 -1.673189 O 2.753237 0.313133 0.154158 O 2.709105 0.356821 1.606843 H 2.239104 1.196321 1.769583 charge=0 mult=2 mol=5hor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hpdhmC20_21.log 22 Optimized geometry from 5hor_1m5hpdhmC20_21.log C 2.470856 0.604616 -0.062406 C 0.237609 1.296518 0.021309 C -0.231030 -0.081240 -0.030348 C 0.749133 -1.069498 -0.021074 H 0.482664 -2.119305 -0.001356 N 2.044233 -0.768552 -0.051222 N 1.542101 1.582305 -0.016647 O 3.691018 0.816611 -0.109352 C -1.673781 -0.520922 0.129398 N -0.619331 2.315362 0.095908 H -0.260105 3.261243 0.124565 H -1.618049 2.155271 0.069944 C 3.076640 -1.815390 -0.072605 H 2.585884 -2.786515 -0.033604 H 3.663014 -1.726890 -0.988283 H 3.731624 -1.689388 0.790540 O -1.947775 -1.819894 -0.341380 H -1.920078 -2.423140 0.418640 O -1.785734 -0.379472 1.458721 O -2.477342 0.367753 -0.668627 O -3.863986 0.201913 -0.280703 H -4.139977 -0.554884 -0.831630 charge=0 mult=2 mol=5hor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hpdhmC18_45.log 22 Optimized geometry from 5hor_1m5hpdhmC18_45.log C -2.460669 0.629652 -0.048328 C -0.214751 1.282251 0.006181 C 0.228402 -0.104417 -0.051364 C -0.769443 -1.076213 -0.017618 H -0.517739 -2.129247 0.006203 N -2.058270 -0.751563 -0.030256 N -1.514404 1.590571 -0.016330 O -3.677097 0.861719 -0.086265 C 1.661142 -0.564695 0.087706 N 0.658970 2.286870 0.074363 H 1.654487 2.109280 0.031773 H 0.314120 3.238088 0.106171 C -3.110928 -1.778209 -0.035602 H -3.769035 -1.620466 0.819672 H -3.689455 -1.698484 -0.957229 H -2.640096 -2.757637 0.029342 O 1.814900 -0.433158 1.414837 O 1.844204 -1.870794 -0.398738 H 2.456620 -2.323299 0.203849 O 2.483619 0.339836 -0.693809 O 3.864173 0.133282 -0.304581 H 3.946118 0.723335 0.468373 charge=0 mult=2 mol=5hor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hpdhmC18_64.log 22 Optimized geometry from 5hor_1m5hpdhmC18_64.log C 2.515919 0.304484 -0.124552 C 0.460609 1.417830 -0.017971 C -0.262437 0.156765 0.006995 C 0.511062 -0.999130 0.094533 H 0.049443 -1.971593 0.214395 N 1.838979 -0.955070 0.023690 N 1.792052 1.443259 -0.122439 O 3.750012 0.275107 -0.234877 C -1.768127 0.032965 0.148334 N -0.183028 2.583719 0.051023 H 0.350570 3.443735 0.034362 H -1.195377 2.610429 0.078447 C 2.661887 -2.171853 0.108307 H 3.250854 -2.275891 -0.803675 H 3.333925 -2.089242 0.963857 H 2.005737 -3.032132 0.230719 O -1.852644 -0.087327 1.476475 O -2.530261 1.123546 -0.312152 H -2.514574 1.127638 -1.284647 O -2.136147 -1.146656 -0.611290 O -3.494621 -1.512682 -0.257126 H -4.020797 -0.978572 -0.881482 charge=0 mult=2 mol=5hor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hpdhmC18_65.log 22 Optimized geometry from 5hor_1m5hpdhmC18_65.log C -2.457459 0.632378 -0.050083 C -0.211584 1.282981 0.014713 C 0.231532 -0.103493 -0.043241 C -0.766746 -1.073975 -0.023676 H -0.519711 -2.128819 -0.008544 N -2.056000 -0.748789 -0.040672 N -1.510830 1.593031 -0.011982 O -3.673923 0.865414 -0.087774 C 1.669279 -0.566871 0.097794 N 0.662893 2.287094 0.086472 H 0.318733 3.238477 0.119924 H 1.658667 2.112744 0.051764 C -3.109039 -1.774887 -0.056450 H -3.763024 -1.629471 0.804257 H -3.692072 -1.681825 -0.973873 H -2.638151 -2.755216 -0.008333 O 1.813008 -0.403263 1.421451 O 1.909131 -1.878251 -0.355038 H 1.859948 -2.469294 0.413312 O 2.471063 0.300964 -0.724560 O 3.859156 0.142906 -0.335955 H 3.939787 0.795092 0.385430 charge=0 mult=2 mol=5hor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hpdhmC20_45.log 22 Optimized geometry from 5hor_1m5hpdhmC20_45.log C -2.467957 0.608913 0.071514 C -0.231801 1.292364 -0.012511 C 0.230084 -0.088051 0.017013 C -0.754020 -1.071652 -0.008370 H -0.489664 -2.121206 -0.050156 N -2.047801 -0.765272 0.034439 N -1.534939 1.583195 0.036640 O -3.686993 0.825910 0.129216 C 1.670310 -0.534122 -0.151771 N 0.628805 2.308695 -0.078898 H 1.626917 2.143943 -0.060462 H 0.273082 3.256177 -0.094757 C -3.084935 -1.807364 0.049221 H -3.662378 -1.729660 0.971603 H -3.747413 -1.666348 -0.805817 H -2.599369 -2.780151 -0.008658 O 1.932730 -1.864702 0.216953 H 1.898188 -1.936514 1.185930 O 1.784240 -0.373941 -1.475205 O 2.482453 0.349910 0.657489 O 3.867178 0.196001 0.256466 H 4.171237 -0.518522 0.847131 charge=0 mult=2 mol=5hor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hpdhmC18_1.log 22 Optimized geometry from 5hor_1m5hpdhmC18_1.log C -2.458101 0.631678 -0.038463 C -0.212083 1.283638 0.002401 C 0.231930 -0.102841 -0.051031 C -0.766122 -1.073672 -0.036863 H -0.518733 -2.128383 -0.025055 N -2.055466 -0.749053 -0.055613 N -1.511684 1.592842 -0.009881 O -3.675270 0.863939 -0.047233 C 1.668555 -0.565612 0.101134 N 0.662612 2.288647 0.056250 H 0.318325 3.240118 0.086281 H 1.657866 2.113347 0.010108 C -3.107757 -1.776047 -0.073281 H -3.703056 -1.696810 0.837861 H -3.750184 -1.618464 -0.940221 H -2.635340 -2.755249 -0.130948 O 1.802254 -0.397069 1.425453 O 1.911365 -1.878824 -0.344665 H 1.858052 -2.466476 0.425995 O 2.477578 0.298697 -0.717901 O 3.862556 0.139543 -0.318870 H 3.938438 0.791713 0.403042 charge=0 mult=2 mol=5hor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hpdhmC18_31.log 22 Optimized geometry from 5hor_1m5hpdhmC18_31.log C -2.423139 0.372627 -0.024136 C -0.359849 1.468110 -0.036990 C 0.358494 0.207154 0.096478 C -0.416560 -0.949706 0.112550 H 0.038507 -1.929656 0.167665 N -1.745519 -0.894280 0.079365 N -1.693898 1.506056 -0.078190 O -3.661006 0.348072 -0.060682 C 1.866154 0.118751 0.045677 N 0.299420 2.624430 -0.108646 H -0.223267 3.486706 -0.196630 H 1.306652 2.654157 -0.015701 C -2.571230 -2.109271 0.151316 H -3.192070 -2.069575 1.047766 H -3.211279 -2.162448 -0.730191 H -1.916221 -2.978224 0.190075 O 2.071413 0.259578 -1.262665 O 2.452941 1.073851 0.891255 H 3.394771 1.138095 0.653894 O 2.422744 -1.127510 0.590267 O 2.239639 -2.233039 -0.330636 H 2.853826 -2.006097 -1.054271 charge=0 mult=2 mol=5hor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hpdhmC18_76.log 22 Optimized geometry from 5hor_1m5hpdhmC18_76.log C 2.370444 0.729116 0.069059 C 0.083309 1.241881 0.055393 C -0.272613 -0.170036 0.058489 C 0.789604 -1.070999 -0.074877 H 0.603184 -2.133341 -0.173280 N 2.053816 -0.670820 -0.068941 N 1.365083 1.623108 0.106227 O 3.569781 1.031071 0.133143 C -1.659125 -0.793294 0.038438 N -0.840778 2.199013 0.040946 H -1.830147 1.986389 -0.089508 H -0.529085 3.162461 0.019756 C 3.169627 -1.622499 -0.180024 H 3.792710 -1.345767 -1.031569 H 3.766136 -1.584452 0.732730 H 2.761669 -2.622069 -0.321323 O -1.851083 -0.953032 -1.268532 O -1.651041 -1.950552 0.832203 H -2.447177 -2.464113 0.607644 O -2.734395 -0.012606 0.676193 O -3.304161 0.958600 -0.246950 H -3.284422 0.468915 -1.099394 charge=0 mult=2 mol=5hor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hpdhmC20_62.log 22 Optimized geometry from 5hor_1m5hpdhmC20_62.log C 2.389474 0.421990 0.134773 C 0.309645 1.496677 0.069171 C -0.393346 0.224403 -0.058849 C 0.419167 -0.899830 -0.229186 H -0.009468 -1.866430 -0.453751 N 1.742744 -0.833060 -0.124747 N 1.639780 1.540731 0.195291 O 3.621317 0.408257 0.272738 C -1.895983 0.028996 -0.201686 N -0.347749 2.655723 0.081782 H 0.175829 3.514796 0.192185 H -1.359676 2.664627 0.033055 C 2.589943 -2.025767 -0.280864 H 1.955119 -2.876619 -0.523160 H 3.306302 -1.853841 -1.085223 H 3.127989 -2.212389 0.649690 O -2.607354 1.201514 0.116714 H -3.438358 1.180663 -0.386856 O -1.986158 -0.388053 -1.458921 O -2.507106 -0.883420 0.778389 O -2.027627 -2.241404 0.605732 H -1.459146 -2.348549 1.390409 charge=0 mult=2 mol=5hor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hpdhmC20_73.log 22 Optimized geometry from 5hor_1m5hpdhmC20_73.log C 2.425957 0.365188 -0.005207 C 0.366768 1.470931 -0.018383 C -0.360444 0.211249 0.086691 C 0.411355 -0.946841 0.082537 H -0.042054 -1.927781 0.106618 N 1.741845 -0.898293 0.065667 N 1.701595 1.502051 -0.047230 O 3.664639 0.337186 -0.027248 C -1.870624 0.128019 0.010207 N -0.281960 2.634024 -0.077912 H -1.289315 2.669097 0.013528 H 0.250119 3.492419 -0.144363 C 2.561187 -2.118926 0.111809 H 3.203225 -2.154649 -0.769261 H 3.179685 -2.103978 1.010582 H 1.902254 -2.985744 0.128197 O -2.461344 1.115823 0.817792 H -3.397731 1.183628 0.561225 O -2.031480 0.247660 -1.307000 O -2.465322 -1.079806 0.578514 O -2.342591 -2.195400 -0.355732 H -2.052954 -2.898882 0.253258 charge=0 mult=2 mol=5hor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hpdhmC18_40.log 22 Optimized geometry from 5hor_1m5hpdhmC18_40.log C -2.348680 0.698844 0.060591 C -0.091095 1.232204 -0.246253 C 0.296789 -0.166073 -0.157839 C -0.745126 -1.086207 -0.022189 H -0.543670 -2.149620 0.019864 N -2.014515 -0.701812 0.044204 N -1.367277 1.605127 -0.111388 O -3.542100 0.993140 0.217426 C 1.692111 -0.762351 -0.130350 N 0.803176 2.180759 -0.522786 H 0.489796 3.139210 -0.614588 H 1.775933 1.948714 -0.675441 C -3.114158 -1.672793 0.145141 H -2.696721 -2.677488 0.102368 H -3.644733 -1.525129 1.086906 H -3.803450 -1.517200 -0.685949 O 1.698118 -1.407247 1.034151 O 1.916780 -1.530826 -1.283293 H 2.727535 -2.051243 -1.140775 O 2.779254 0.233634 -0.214324 O 2.946407 0.911485 1.058046 H 3.218906 0.181007 1.646761 charge=0 mult=2 mol=5hor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hpdhmC18_6.log 22 Optimized geometry from 5hor_1m5hpdhmC18_6.log C -2.417827 0.374962 0.008444 C -0.349989 1.462805 -0.039243 C 0.368654 0.197781 0.064424 C -0.412422 -0.953952 0.058994 H 0.031926 -1.938865 0.074277 N -1.742924 -0.893993 0.055508 N -1.684898 1.506027 -0.044010 O -3.656995 0.357139 0.014198 C 1.886773 0.124659 0.008290 N 0.307102 2.620392 -0.118064 H 1.316941 2.649508 -0.059497 H -0.218918 3.482286 -0.187247 C -2.571706 -2.108268 0.093570 H -3.183291 -2.099983 0.997083 H -3.220646 -2.127364 -0.783087 H -1.919728 -2.980433 0.093199 O 2.056119 0.271244 -1.300840 O 2.539408 1.119207 0.760883 H 2.243172 1.076254 1.686712 O 2.477093 -1.088068 0.567368 O 2.302024 -2.205958 -0.355453 H 2.033472 -2.904808 0.268381 charge=0 mult=2 mol=5hor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hpdhmC18_14.log 22 Optimized geometry from 5hor_1m5hpdhmC18_14.log C -2.336213 0.704476 0.065972 C -0.078338 1.229681 -0.250493 C 0.307502 -0.169559 -0.154329 C -0.739450 -1.086127 -0.025585 H -0.542497 -2.150643 0.010451 N -2.007416 -0.697461 0.040555 N -1.352575 1.607285 -0.111205 O -3.527218 1.002765 0.232610 C 1.701770 -0.781102 -0.121337 N 0.815307 2.173237 -0.545485 H 1.788696 1.940944 -0.693170 H 0.503926 3.132201 -0.639069 C -3.110874 -1.664895 0.136052 H -2.697717 -2.670823 0.081786 H -3.637480 -1.524466 1.081132 H -3.802216 -1.498198 -0.691143 O 1.685511 -1.441948 1.029257 O 1.997933 -1.612172 -1.215546 H 1.890423 -1.115476 -2.045055 O 2.787201 0.218865 -0.180243 O 2.889170 0.920001 1.086035 H 3.182492 0.210102 1.689428 charge=0 mult=2 mol=5hor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hpdhmC18_29.log 22 Optimized geometry from 5hor_1m5hpdhmC18_29.log C -2.338361 0.690033 0.050868 C -0.082101 1.229726 -0.255918 C 0.314103 -0.167554 -0.153130 C -0.725307 -1.087368 -0.005136 H -0.523877 -2.150420 0.047617 N -1.997559 -0.706640 0.059336 N -1.360153 1.598652 -0.129972 O -3.534094 0.982894 0.196463 C 1.722871 -0.747406 -0.165974 N 0.808855 2.180952 -0.535660 H 0.491498 3.137585 -0.631721 H 1.788563 1.954958 -0.652846 C -3.091968 -1.681191 0.179328 H -3.622463 -1.518349 1.118748 H -3.783582 -1.546013 -0.653431 H -2.669557 -2.684471 0.156223 O 1.721471 -1.552828 0.893129 O 2.117057 -1.343518 -1.382342 H 1.440293 -1.990551 -1.639842 O 2.764920 0.285662 -0.091145 O 2.779680 0.847573 1.237270 H 3.133417 0.110809 1.772106 charge=0 mult=2 mol=5hor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hpdhmC20_7.log 22 Optimized geometry from 5hor_1m5hpdhmC20_7.log C -2.337255 0.715908 0.119074 C -0.073670 1.207469 -0.217612 C 0.291826 -0.201580 -0.100506 C -0.777932 -1.099847 -0.078190 H -0.607470 -2.167654 -0.116199 N -2.037927 -0.689619 0.025374 N -1.339298 1.603493 -0.045886 O -3.517517 1.030448 0.324680 C 1.706404 -0.761059 -0.168696 N 0.820459 2.147337 -0.513525 H 0.516692 3.111469 -0.568222 H 1.799780 1.918374 -0.628180 C -3.158275 -1.640447 0.089947 H -2.765003 -2.650259 -0.015237 H -3.672091 -1.533564 1.046207 H -3.855069 -1.422588 -0.720870 O 1.662086 -2.147523 0.077375 H 2.473408 -2.527702 -0.299883 O 2.097826 -0.391919 -1.379971 O 2.619104 -0.363378 0.915334 O 3.075717 1.006989 0.771678 H 2.602806 1.443844 1.503771 charge=0 mult=2 mol=5hor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hpdhmC18_25.log 22 Optimized geometry from 5hor_1m5hpdhmC18_25.log C -2.334387 0.706359 0.062272 C -0.076423 1.211225 -0.274251 C 0.297017 -0.188140 -0.176868 C -0.754369 -1.095206 -0.042051 H -0.567254 -2.161180 -0.001072 N -2.020298 -0.694128 0.031375 N -1.341277 1.602005 -0.127935 O -3.518714 1.022277 0.239674 C 1.691741 -0.784445 -0.112298 N 0.837343 2.155388 -0.548220 H 0.511429 3.101773 -0.704788 H 1.750502 1.888534 -0.897168 C -3.132252 -1.651048 0.141875 H -2.729426 -2.661003 0.084005 H -3.645098 -1.504539 1.093628 H -3.832293 -1.479492 -0.676902 O 1.648063 -1.444124 1.042517 O 1.958091 -1.542316 -1.263310 H 2.774022 -2.049543 -1.102911 O 2.771901 0.223983 -0.159513 O 2.990418 0.814504 1.143483 H 2.461710 1.635525 1.103789 charge=0 mult=2 mol=5hor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hpdhmC20_77.log 22 Optimized geometry from 5hor_1m5hpdhmC20_77.log C -2.286064 0.682769 0.160888 C -0.062220 1.210033 -0.330205 C 0.331727 -0.191189 -0.202010 C -0.722667 -1.105749 -0.187506 H -0.543021 -2.171379 -0.261953 N -1.984380 -0.713768 -0.037473 N -1.314842 1.588708 -0.052942 O -3.445765 0.969547 0.487404 C 1.767377 -0.721790 -0.198739 N 0.783770 2.147080 -0.746184 H 0.473238 3.109445 -0.789079 H 1.741350 1.910480 -0.969315 C -3.089838 -1.679506 0.048073 H -2.705525 -2.669624 -0.191202 H -3.503439 -1.669133 1.057923 H -3.865762 -1.394867 -0.663458 O 1.833222 -2.130001 -0.180182 H 1.563697 -2.466595 0.691871 O 2.269472 -0.220545 -1.314346 O 2.524392 -0.411727 1.018492 O 2.511756 1.005813 1.296251 H 3.273121 1.325423 0.777439 charge=0 mult=2 mol=5hor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hpdhmC18_34.log 22 Optimized geometry from 5hor_1m5hpdhmC18_34.log C -2.320718 0.715087 0.069253 C -0.062793 1.206913 -0.279157 C 0.306004 -0.193227 -0.174485 C -0.751838 -1.095207 -0.048020 H -0.570976 -2.162615 -0.013846 N -2.015455 -0.687245 0.024220 N -1.323608 1.605740 -0.127085 O -3.500779 1.037419 0.260319 C 1.698962 -0.805669 -0.093854 N 0.855866 2.143031 -0.568970 H 0.533806 3.089456 -0.733854 H 1.757448 1.865584 -0.939474 C -3.133689 -1.638531 0.123870 H -2.737119 -2.650103 0.052569 H -3.644962 -1.501098 1.077738 H -3.832810 -1.451873 -0.692371 O 1.630946 -1.455859 1.060679 O 2.028713 -1.651346 -1.166690 H 1.945735 -1.166030 -2.005400 O 2.780156 0.201301 -0.139673 O 2.947969 0.837735 1.149110 H 2.419658 1.655793 1.061888 charge=0 mult=2 mol=5hor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hpdhmC18_24.log 22 Optimized geometry from 5hor_1m5hpdhmC18_24.log C 2.490382 0.574236 -0.062436 C 0.254542 1.260716 0.067191 C -0.203579 -0.107287 0.075980 C 0.758570 -1.079254 0.007394 H 0.503389 -2.131339 0.017985 N 2.070556 -0.775072 -0.070600 N 1.558389 1.554487 0.005478 O 3.715784 0.809321 -0.119517 C -1.650106 -0.501250 0.192739 N -0.602589 2.291486 0.141067 H -1.601731 2.151230 0.111151 H -0.239328 3.234283 0.100612 C 3.095291 -1.826823 -0.124861 H 2.597183 -2.794414 -0.172065 H 3.716089 -1.689367 -1.011418 H 3.724326 -1.776548 0.766116 O -1.888192 -1.857258 0.168515 O -2.190895 -0.096217 1.423570 H -3.165344 -0.131064 1.344661 O -2.300555 0.129976 -0.921599 O -3.738444 0.074339 -0.731849 H -3.971261 -0.762400 -1.177659 charge=0 mult=2 mol=5hor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hpdhmC20_63.log 22 Optimized geometry from 5hor_1m5hpdhmC20_63.log C -2.485410 0.569427 -0.071604 C -0.253513 1.269289 0.064273 C 0.214428 -0.096769 0.058560 C -0.743873 -1.074091 -0.008484 H -0.483901 -2.124981 -0.000470 N -2.057629 -0.777480 -0.081228 N -1.559106 1.554273 0.003999 O -3.711620 0.797854 -0.132622 C 1.665339 -0.491746 0.182970 N 0.595680 2.304993 0.156505 H 0.224990 3.245296 0.125076 H 1.595421 2.171524 0.111381 C -3.076026 -1.835425 -0.137250 H -3.711085 -1.784172 0.749295 H -3.691681 -1.705712 -1.028618 H -2.571946 -2.800227 -0.176482 O 2.261849 -0.167952 1.422574 H 1.621228 -0.360677 2.130175 O 1.892113 -1.844577 0.096729 O 2.331025 0.222364 -0.851214 O 3.766744 0.048754 -0.742719 H 3.917796 -0.709208 -1.338064 charge=0 mult=2 mol=5hor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hpdhmC20_15.log 22 Optimized geometry from 5hor_1m5hpdhmC20_15.log C 2.477869 0.593512 -0.055024 C 0.234077 1.257757 0.059462 C -0.212233 -0.115511 0.037985 C 0.761887 -1.077456 -0.028821 H 0.518032 -2.132227 -0.031037 N 2.071049 -0.759665 -0.087501 N 1.535654 1.563628 0.017855 O 3.701209 0.840494 -0.093546 C -1.656983 -0.532504 0.157419 N -0.632147 2.279517 0.149382 H -0.275072 3.225509 0.133768 H -1.629390 2.131811 0.093464 C 3.107024 -1.800513 -0.139004 H 3.743599 -1.641870 -1.010624 H 3.717811 -1.759061 0.765096 H 2.619951 -2.772134 -0.212670 O -2.261538 -0.214889 1.393897 H -1.620540 -0.391536 2.105098 O -1.860967 -1.888890 0.065023 O -2.331066 0.176300 -0.877293 O -3.763720 -0.027897 -0.784322 H -4.037473 0.722496 -0.223419 charge=0 mult=2 mol=5hor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hpdhmC18_54.log 22 Optimized geometry from 5hor_1m5hpdhmC18_54.log C -2.531291 0.278610 -0.117612 C -0.483558 1.423458 -0.049137 C 0.245125 0.188892 0.092097 C -0.503126 -0.959525 0.148760 H -0.035798 -1.929638 0.270041 N -1.848926 -0.945545 0.061865 N -1.818663 1.427278 -0.158659 O -3.775753 0.248834 -0.226766 C 1.743895 0.043955 0.191261 N 0.125799 2.619414 -0.078871 H -0.442523 3.451935 -0.154719 H 1.122543 2.697408 0.064619 C -2.641654 -2.180368 0.152342 H -3.342769 -2.104789 0.985316 H -3.200855 -2.330805 -0.772761 H -1.967365 -3.020418 0.315812 O 2.491401 1.200983 0.140616 O 2.114934 -0.493226 1.437286 H 3.059211 -0.743997 1.390588 O 2.083685 -0.812034 -0.904695 O 3.487653 -1.190452 -0.799497 H 3.408373 -2.130699 -0.551049 charge=0 mult=2 mol=5hor_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hphmC1911a_4.log 21 Optimized geometry from 5hor_1m5hphmC1911a_4.log C 2.330516 0.220755 -0.140188 C 0.353758 1.470534 -0.052748 C -0.444009 0.269183 0.033417 C 0.245741 -0.927706 0.142716 H -0.277622 -1.865629 0.280469 N 1.579148 -0.977149 0.056316 N 1.682748 1.407326 -0.166901 O 3.562227 0.115168 -0.267088 C -1.946947 0.241194 0.142631 H -2.447021 1.170605 -0.159930 N -0.209345 2.684456 -0.041015 H 0.386447 3.500145 -0.105342 H -1.200394 2.824467 0.092559 C 2.311779 -2.249571 0.153673 H 2.830115 -2.449049 -0.785624 H 3.042152 -2.183434 0.961356 H 1.599732 -3.047096 0.361492 O -2.088411 -0.036058 1.470277 O -2.411605 -0.804188 -0.734843 O -3.862034 -0.829433 -0.637230 H -4.007722 -1.462678 0.090279 charge=0 mult=2 mol=5hor_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hphmC1912a_11.log 21 Optimized geometry from 5hor_1m5hphmC1912a_11.log C 2.327009 0.243505 -0.154869 C 0.331801 1.462164 -0.052668 C -0.445650 0.248924 0.048223 C 0.263483 -0.936553 0.153239 H -0.243506 -1.881933 0.301257 N 1.596775 -0.965376 0.051311 N 1.660327 1.419770 -0.180159 O 3.559306 0.157582 -0.291063 C -1.946988 0.202095 0.178877 H -2.460863 1.122741 -0.128319 N -0.250926 2.667091 -0.042315 H 0.331268 3.491951 -0.113264 H -1.241288 2.792756 0.109573 C 2.351501 -2.225184 0.145275 H 2.866716 -2.416753 -0.797357 H 3.086082 -2.145924 0.947961 H 1.654898 -3.034953 0.358757 O -2.060982 -0.057955 1.512358 O -2.411029 -0.857656 -0.680732 O -3.859418 -0.911174 -0.548600 H -4.146495 -0.394353 -1.324635 charge=0 mult=2 mol=5hor_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hphmC1911c_1.log 21 Optimized geometry from 5hor_1m5hphmC1911c_1.log C -2.274701 0.610256 -0.075503 C 0.001610 1.146174 0.042943 C 0.369504 -0.256902 0.011330 C -0.669740 -1.171279 -0.003951 H -0.477384 -2.238464 0.013715 N -1.946797 -0.782161 -0.057855 N -1.279759 1.522714 -0.019875 O -3.478072 0.912874 -0.138957 C 1.777417 -0.776437 0.151541 H 1.858522 -1.847401 -0.078321 N 0.926154 2.108992 0.113580 H 0.631650 3.076679 0.130032 H 1.911876 1.888753 0.152566 C -3.047414 -1.755314 -0.103039 H -3.704119 -1.596088 0.753675 H -3.617909 -1.621400 -1.023311 H -2.626719 -2.759133 -0.067303 O 2.001809 -0.489246 1.468204 O 2.617841 -0.054861 -0.765584 O 3.965680 -0.573250 -0.608466 H 4.328777 0.007119 0.086508 charge=0 mult=2 mol=5hor_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hphmC1912c_10.log 21 Optimized geometry from 5hor_1m5hphmC1912c_10.log C -2.278041 0.593827 -0.094262 C -0.009448 1.157741 0.042154 C 0.374682 -0.241226 0.032945 C -0.653335 -1.167679 0.017063 H -0.449727 -2.232337 0.051252 N -1.934315 -0.793708 -0.056369 N -1.294391 1.518703 -0.039150 O -3.484375 0.881449 -0.173949 C 1.787896 -0.741903 0.193799 H 1.881605 -1.815566 -0.020826 N 0.903543 2.131832 0.109356 H 0.597894 3.096219 0.111265 H 1.890987 1.922980 0.165853 C -3.022864 -1.780147 -0.099845 H -3.691520 -1.616243 0.746677 H -3.583698 -1.667298 -1.028856 H -2.590617 -2.778127 -0.043885 O 1.993316 -0.434990 1.509026 O 2.626555 -0.024474 -0.727273 O 3.984634 -0.505682 -0.530464 H 4.066831 -1.161538 -1.248184 charge=0 mult=2 mol=5hor_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hphmC1911c_5.log 21 Optimized geometry from 5hor_1m5hphmC1911c_5.log C 2.131085 0.686917 0.092795 C -0.155895 1.107784 -0.171896 C -0.460481 -0.308855 -0.119517 C 0.618494 -1.172376 -0.017969 H 0.475118 -2.247673 -0.018063 N 1.870678 -0.721739 0.096913 N 1.100086 1.548039 -0.042977 O 3.313087 1.048916 0.214344 C -1.830660 -0.910898 -0.352631 H -1.923836 -1.922371 0.067655 N -1.122924 2.015695 -0.330928 H -0.882672 2.998474 -0.332977 H -2.094587 1.732493 -0.350074 C 3.016472 -1.635832 0.216615 H 3.702220 -1.460290 -0.613828 H 3.535656 -1.451010 1.158241 H 2.650761 -2.661220 0.186609 O -1.849642 -0.837360 -1.706893 O -2.924669 -0.107048 0.156837 O -2.885994 -0.179215 1.606609 H -3.533878 -0.885130 1.789817 charge=0 mult=2 mol=5hor_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hphmC1912a_6.log 21 Optimized geometry from 5hor_1m5hphmC1912a_6.log C -2.209636 0.231828 0.141401 C -0.268353 1.535272 0.056745 C 0.563720 0.361530 -0.102535 C -0.104615 -0.844719 -0.261657 H 0.428157 -1.758768 -0.479642 N -1.433623 -0.931146 -0.137959 N -1.591931 1.432031 0.204473 O -3.434110 0.086441 0.300145 C 2.072863 0.393715 -0.221218 H 2.492406 1.398931 -0.066503 N 0.255089 2.767443 0.091677 H -0.367458 3.556700 0.210025 H 1.234256 2.952400 -0.068922 C -2.136752 -2.216083 -0.272598 H -2.629843 -2.463371 0.669013 H -2.885659 -2.138203 -1.062210 H -1.409955 -2.986926 -0.524269 O 2.238773 -0.082879 -1.479616 O 2.806725 -0.312215 0.802350 O 2.400928 -1.703381 0.878030 H 2.929443 -2.112053 0.167060 charge=0 mult=2 mol=5hor_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hphmC1911a_6.log 21 Optimized geometry from 5hor_1m5hphmC1911a_6.log C -2.201016 0.250444 0.142875 C -0.244312 1.532307 0.075010 C 0.574203 0.351534 -0.101017 C -0.108712 -0.843931 -0.274332 H 0.414405 -1.760996 -0.505656 N -1.438696 -0.917760 -0.149937 N -1.568667 1.442199 0.222890 O -3.427539 0.118573 0.297705 C 2.082783 0.371812 -0.236123 H 2.511814 1.369349 -0.056937 N 0.293085 2.758028 0.124453 H -0.321953 3.552845 0.245050 H 1.271739 2.935229 -0.047566 C -2.155508 -2.193781 -0.296893 H -2.656147 -2.441300 0.640653 H -2.899188 -2.102303 -1.090032 H -1.436097 -2.971272 -0.549741 O 2.223466 -0.063260 -1.513096 O 2.830782 -0.363438 0.753932 O 2.441230 -1.763271 0.779472 H 1.887233 -1.797955 1.581157 charge=0 mult=2 mol=5hor_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hphmC1912b_2.log 21 Optimized geometry from 5hor_1m5hphmC1912b_2.log C -2.293453 0.593857 0.038158 C -0.053103 1.236507 -0.174910 C 0.379274 -0.135129 -0.181390 C -0.590485 -1.091233 -0.041091 H -0.352648 -2.148290 -0.024999 N -1.894181 -0.761291 0.079074 N -1.347096 1.557076 -0.077068 O -3.512819 0.851154 0.124041 C 1.824149 -0.521117 -0.389226 H 2.221407 0.041019 -1.270916 N 0.832554 2.244231 -0.284260 H 0.494869 3.194477 -0.203588 H 1.823704 2.083469 -0.169221 C -2.929214 -1.789548 0.254403 H -3.444728 -1.636040 1.204318 H -3.653663 -1.727605 -0.559560 H -2.452301 -2.768857 0.247843 O 2.037251 -1.806810 -0.720015 O 2.529201 -0.065124 0.780982 O 3.956308 -0.093371 0.498715 H 4.121906 0.834889 0.246452 charge=0 mult=2 mol=5hor_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hphmC1912b_6.log 21 Optimized geometry from 5hor_1m5hphmC1912b_6.log C -2.181458 0.526771 0.091169 C 0.003643 1.311538 -0.217536 C 0.506745 -0.027206 -0.367498 C -0.400516 -1.043051 -0.233568 H -0.108930 -2.083676 -0.308689 N -1.708862 -0.800150 0.004784 N -1.295645 1.546309 -0.005250 O -3.405493 0.710066 0.267571 C 1.964084 -0.309094 -0.672638 H 2.273025 0.320020 -1.540618 N 0.820070 2.378922 -0.291102 H 0.433423 3.295338 -0.106940 H 1.824546 2.274989 -0.270191 C -2.673786 -1.897362 0.163224 H -3.158029 -1.824453 1.138552 H -3.433623 -1.838361 -0.618451 H -2.141729 -2.844780 0.087271 O 2.192352 -1.584376 -1.052273 O 2.861002 0.165152 0.351300 O 2.504957 -0.452690 1.616713 H 3.067560 -1.249436 1.614635 charge=0 mult=2 mol=5hor_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hphmC1912c_7.log 21 Optimized geometry from 5hor_1m5hphmC1912c_7.log C 2.114450 0.692532 0.130553 C -0.170991 1.074450 -0.231043 C -0.441944 -0.351512 -0.247950 C 0.663706 -1.181150 -0.208636 H 0.560230 -2.257715 -0.288849 N 1.904949 -0.707768 -0.035034 N 1.066497 1.532489 -0.002994 O 3.271302 1.078284 0.378411 C -1.803667 -1.011906 -0.382824 H -1.660772 -2.090923 -0.564381 N -1.123057 1.988192 -0.443034 H -0.887986 2.969080 -0.370969 H -2.082580 1.717019 -0.604162 C 3.065381 -1.604547 0.075533 H 3.826194 -1.299891 -0.644087 H 3.478608 -1.546966 1.084197 H 2.743747 -2.623505 -0.136433 O -2.392002 -0.382287 -1.428191 O -2.604833 -1.063763 0.811271 O -2.764038 0.261242 1.382619 H -3.561215 0.587491 0.925441 charge=0 mult=2 mol=5hor_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5hor_1m5hphmC1911c_6.log 21 Optimized geometry from 5hor_1m5hphmC1911c_6.log C -2.113830 0.695557 -0.108198 C 0.176683 1.065439 0.234510 C 0.445130 -0.361555 0.221890 C -0.662174 -1.188179 0.165771 H -0.560051 -2.266589 0.217812 N -1.904010 -0.709004 0.012615 N -1.062503 1.530603 0.033654 O -3.273060 1.090056 -0.329295 C 1.803794 -1.028661 0.360994 H 1.657401 -2.116308 0.473532 N 1.135260 1.971977 0.451932 H 0.904585 2.954094 0.381071 H 2.103857 1.694845 0.527153 C -3.066522 -1.601034 -0.113765 H -3.822282 -1.314002 0.618180 H -3.486185 -1.516752 -1.118002 H -2.744839 -2.625602 0.068849 O 2.343702 -0.456415 1.464772 O 2.650990 -1.016355 -0.801888 O 2.908238 0.343092 -1.244677 H 2.228847 0.462845 -1.934518 charge=0 mult=2 mol=5oor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5oor_1m5hpdhmC_59.log 21 Optimized geometry from 5oor_1m5hpdhmC_59.log C -2.155401 0.589684 -0.040942 C 0.073821 1.299994 -0.010379 C 0.554161 -0.071091 -0.050218 C -0.417241 -1.065261 0.003081 H -0.142397 -2.111759 0.038127 N -1.717848 -0.775496 -0.003755 N -1.234174 1.575799 -0.028884 O -3.379034 0.794233 -0.078457 C 2.012411 -0.479829 0.046606 N 0.926998 2.324903 0.028598 H 0.564644 3.269767 0.040165 H 1.924882 2.155437 -0.023064 C -2.739336 -1.832957 0.007916 H -2.239440 -2.796564 0.095641 H -3.406670 -1.679410 0.856760 H -3.315492 -1.791208 -0.917993 O 2.190735 -1.723420 -0.601179 H 3.047741 -2.076958 -0.309935 O 2.938300 0.460213 -0.471845 H 2.921890 0.402314 -1.441773 O 2.106190 -0.517438 1.395728 charge=0 mult=2 mol=5oor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5oor_1m5hpdhmC_55.log 21 Optimized geometry from 5oor_1m5hpdhmC_55.log C -2.155286 0.587092 -0.038801 C 0.071603 1.304439 -0.018809 C 0.555486 -0.066091 -0.057550 C -0.411857 -1.062327 -0.001083 H -0.130539 -2.107537 0.030346 N -1.713521 -0.776869 -0.003077 N -1.237221 1.576479 -0.032441 O -3.379687 0.787989 -0.070143 C 2.010631 -0.481022 0.049195 N 0.922039 2.331533 0.019567 H 0.557439 3.275518 0.030154 H 1.919692 2.167670 -0.044625 C -2.731443 -1.837618 0.007943 H -3.397689 -1.688395 0.858409 H -3.309556 -1.795344 -0.916775 H -2.228217 -2.799804 0.092140 O 2.268071 -1.795192 -0.405968 H 2.254986 -1.792160 -1.377399 O 2.835752 0.432393 -0.648751 H 3.753861 0.251111 -0.385277 O 2.119132 -0.437177 1.397277 charge=0 mult=2 mol=5oor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5oor_1m5hpdhmC_25.log 21 Optimized geometry from 5oor_1m5hpdhmC_25.log C 2.158823 0.583582 0.025588 C -0.067034 1.303162 0.015434 C -0.555078 -0.066575 0.074457 C 0.412280 -1.063902 0.035902 H 0.138703 -2.111854 0.029436 N 1.714305 -0.780071 0.023319 N 1.242087 1.573598 0.012038 O 3.383754 0.782614 0.036686 C -2.015850 -0.466997 -0.025748 N -0.914937 2.332171 -0.026149 H -0.547284 3.274715 -0.050588 H -1.912401 2.173026 0.050367 C 2.730502 -1.842597 0.020876 H 2.225333 -2.804993 -0.046871 H 3.390787 -1.705320 -0.836186 H 3.315140 -1.788736 0.940846 O -2.307534 -1.751160 0.496167 H -2.196523 -2.397599 -0.219556 O -2.820048 0.446339 0.685456 H -3.746026 0.247125 0.467454 O -2.123644 -0.408579 -1.378111 charge=0 mult=2 mol=5oor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5oor_1m5hpdhmC_24.log 21 Optimized geometry from 5oor_1m5hpdhmC_24.log C -2.157932 0.584024 -0.013431 C 0.068181 1.301951 -0.028858 C 0.555442 -0.068474 -0.081649 C -0.412840 -1.065040 -0.052762 H -0.140085 -2.113167 -0.050519 N -1.714684 -0.779720 -0.045846 N -1.240512 1.573495 -0.010907 O -3.382599 0.783346 0.013008 C 2.015173 -0.466745 0.034733 N 0.917362 2.330427 -0.005865 H 1.914152 2.169352 -0.087286 H 0.550996 3.273467 0.018648 C -2.732087 -1.841115 -0.046750 H -2.228125 -2.804215 -0.113096 H -3.314665 -1.783937 0.874328 H -3.394082 -1.705706 -0.902826 O 2.310717 -1.760920 -0.458809 H 2.188281 -2.392365 0.268351 O 2.824657 0.432564 -0.688088 H 3.749208 0.237029 -0.460738 O 2.112664 -0.382174 1.386860 charge=0 mult=2 mol=5oor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5oor_1m5hpdhmC_41.log 21 Optimized geometry from 5oor_1m5hpdhmC_41.log C -2.154944 0.589165 -0.035523 C 0.073180 1.300359 -0.002015 C 0.557633 -0.070518 -0.052932 C -0.414210 -1.064311 -0.010057 H -0.145130 -2.113301 0.010848 N -1.715411 -0.775993 -0.012324 N -1.234983 1.575967 -0.016606 O -3.378923 0.792064 -0.068982 C 2.026790 -0.474810 0.039293 N 0.924792 2.326190 0.043750 H 0.561277 3.270520 0.061332 H 1.922307 2.159807 -0.017997 C -2.735946 -1.834376 -0.010658 H -2.235607 -2.798269 0.070919 H -3.404560 -1.687026 0.838257 H -3.310901 -1.786340 -0.937033 O 2.913743 0.457052 -0.544064 H 2.837208 0.402103 -1.511560 O 2.298249 -1.730890 -0.559015 H 2.191913 -2.416855 0.119303 O 2.122892 -0.466581 1.383754 charge=0 mult=2 mol=5oor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5oor_1m5hpdhmC_3.log 21 Optimized geometry from 5oor_1m5hpdhmC_3.log C -2.148757 0.595045 -0.044311 C 0.082008 1.299612 -0.008075 C 0.558984 -0.073071 -0.041415 C -0.414737 -1.063640 0.016348 H -0.140652 -2.110488 0.056366 N -1.714923 -0.771018 0.002972 N -1.225162 1.579283 -0.034135 O -3.371775 0.802312 -0.088649 C 2.021659 -0.490260 0.057402 N 0.937826 2.322173 0.032843 H 1.935545 2.151733 -0.010082 H 0.578648 3.268259 0.043168 C -2.739129 -1.825768 0.012532 H -3.408615 -1.670154 0.859333 H -3.312525 -1.783203 -0.915061 H -2.242022 -2.790639 0.102292 O 2.259103 -1.795645 -0.432628 H 2.104543 -1.814399 -1.391703 O 2.928583 0.427378 -0.530061 H 2.823026 0.412830 -1.496254 O 2.123800 -0.462609 1.399502 charge=0 mult=2 mol=5oor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5oor_1m5hpdhmC_72.log 21 Optimized geometry from 5oor_1m5hpdhmC_72.log C 2.142767 0.584157 0.113544 C -0.077637 1.284814 -0.062087 C -0.551468 -0.086629 -0.052028 C 0.422366 -1.070696 -0.148172 H 0.156330 -2.115864 -0.244955 N 1.721122 -0.772048 -0.078093 N 1.216136 1.569919 0.080478 O 3.354765 0.789782 0.274307 C -2.028520 -0.476072 0.004523 N -0.938074 2.310020 -0.178672 H -1.851453 2.156010 -0.588300 H -0.554457 3.245975 -0.230811 C 2.753176 -1.819063 -0.115167 H 2.266438 -2.780136 -0.274844 H 3.446610 -1.612036 -0.931497 H 3.298867 -1.826260 0.829613 O -2.221674 -1.866405 0.111455 H -2.054529 -2.139225 1.028684 O -2.747255 0.086580 1.090262 H -2.600594 1.044242 1.141358 O -2.394037 -0.038334 -1.218388 charge=0 mult=2 mol=5oor_1m5hpdhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5oor_1m5hpdhmC_14.log 21 Optimized geometry from 5oor_1m5hpdhmC_14.log C 2.145938 0.583152 0.099633 C -0.074982 1.282031 -0.071570 C -0.551007 -0.088827 -0.037171 C 0.422184 -1.075550 -0.113465 H 0.159507 -2.123923 -0.180390 N 1.721635 -0.776169 -0.060677 N 1.219648 1.568696 0.057863 O 3.359517 0.790813 0.244501 C -2.030075 -0.469713 0.032860 N -0.935784 2.306357 -0.194100 H -1.852252 2.148761 -0.595550 H -0.551916 3.241461 -0.258049 C 2.752862 -1.824169 -0.085708 H 2.265459 -2.786869 -0.233082 H 3.444567 -1.627223 -0.905952 H 3.300073 -1.819558 0.858234 O -2.232918 -1.849426 0.241483 H -2.184813 -2.289109 -0.622197 O -2.736189 0.105695 1.113520 H -2.568512 1.059673 1.159087 O -2.395426 -0.039200 -1.198401 charge=0 mult=2 mol=5oor_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5oor_1m5hphmC22c_4.log 20 Optimized geometry from 5oor_1m5hphmC22c_4.log C -1.867553 0.703630 0.018594 C 0.443856 1.074547 0.004741 C 0.711150 -0.343410 -0.131238 C -0.389858 -1.179358 -0.131925 H -0.275298 -2.256368 -0.190383 N -1.640146 -0.702550 -0.071033 N -0.808537 1.541167 0.053048 O -3.048012 1.094457 0.062330 C 2.088201 -0.963150 -0.099431 H 2.079215 -1.990713 -0.489385 N 1.440444 1.963572 0.070850 H 1.218419 2.948068 0.136512 H 2.402010 1.665856 -0.033677 C -2.809226 -1.594099 -0.107520 H -3.407835 -1.443876 0.792142 H -3.417019 -1.367626 -0.985084 H -2.462289 -2.625701 -0.153921 O 2.273126 -0.926115 1.269260 O 3.021613 -0.183086 -0.831795 H 3.887233 -0.615972 -0.763955 charge=0 mult=2 mol=5oor_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5oor_1m5hphmC12b_6.log 20 Optimized geometry from 5oor_1m5hphmC12b_6.log C -1.931927 0.496864 -0.035937 C 0.245700 1.349261 -0.090745 C 0.808661 0.019651 -0.106786 C -0.082608 -1.028747 0.023572 H 0.259491 -2.054630 0.078690 N -1.407121 -0.824554 0.052866 N -1.076515 1.542949 -0.083052 O -3.169405 0.629401 -0.055722 C 2.291226 -0.273776 -0.113958 H 2.888744 0.530138 -0.566816 N 1.030379 2.435128 -0.106436 H 0.602572 3.352026 -0.089271 H 2.036709 2.377210 -0.052632 C -2.354955 -1.946668 0.123939 H -2.997919 -1.824391 0.996737 H -2.970145 -1.965070 -0.777261 H -1.790283 -2.874218 0.205838 O 2.546059 -1.488096 -0.802194 H 3.504223 -1.637810 -0.787976 O 2.471199 -0.350982 1.251483 charge=0 mult=2 mol=5oor_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5oor_1m5hphmC11b_1.log 20 Optimized geometry from 5oor_1m5hphmC11b_1.log C -1.932820 0.508737 -0.026563 C 0.253532 1.333738 -0.100985 C 0.803792 -0.003053 -0.121595 C -0.099803 -1.039220 0.010341 H 0.218108 -2.073918 0.053309 N -1.422338 -0.818764 0.051280 N -1.065786 1.544362 -0.083085 O -3.168809 0.655644 -0.028798 C 2.302044 -0.286283 -0.159490 H 2.850181 0.477335 -0.726316 N 1.050416 2.410866 -0.127359 H 0.631552 3.331522 -0.094708 H 2.054952 2.344032 -0.053251 C -2.383509 -1.929840 0.116723 H -3.021536 -1.806934 0.993005 H -3.002158 -1.932373 -0.782376 H -1.830009 -2.864888 0.188852 O 2.672265 -1.517619 -0.749834 H 2.457803 -2.236948 -0.133287 O 2.502250 -0.225218 1.198424 charge=0 mult=2 mol=5oor_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5oor_1m5hphmC12c_7.log 20 Optimized geometry from 5oor_1m5hphmC12c_7.log C 1.864358 0.708954 0.023496 C -0.447510 1.075406 0.013783 C -0.712395 -0.341069 -0.128789 C 0.389431 -1.175566 -0.135950 H 0.276223 -2.252676 -0.199508 N 1.639487 -0.696930 -0.076853 N 0.804011 1.544624 0.064525 O 3.044405 1.101595 0.068740 C -2.099512 -0.969335 -0.108688 H -2.088923 -1.966043 -0.573807 N -1.448620 1.959357 0.080978 H -1.231979 2.945482 0.140553 H -2.405066 1.652393 -0.048007 C 2.810281 -1.585734 -0.123198 H 3.414162 -1.353203 -1.001907 H 3.411930 -1.439157 0.775030 H 2.465201 -2.617779 -0.173808 O -3.124694 -0.176983 -0.695366 H -3.078243 -0.274099 -1.660536 O -2.239131 -1.002139 1.253816 charge=0 mult=2 mol=5oor_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5oor_1m5hphmC21b_10.log 20 Optimized geometry from 5oor_1m5hphmC21b_10.log C 1.870279 0.692693 0.073071 C -0.435918 1.062680 -0.066338 C -0.704329 -0.358448 -0.038474 C 0.396253 -1.190669 -0.088539 H 0.285427 -2.268675 -0.133662 N 1.647496 -0.709583 -0.044956 N 0.808985 1.531900 0.035391 O 3.044281 1.086337 0.187628 C -2.093403 -0.970826 0.040885 H -2.011162 -2.063191 0.110817 N -1.434138 1.961166 -0.148613 H -1.189748 2.942060 -0.201708 H -2.343013 1.683658 -0.496978 C 2.816884 -1.601811 -0.046736 H 3.466283 -1.349344 -0.886498 H 3.371486 -1.481165 0.885160 H 2.472226 -2.630674 -0.143530 O -2.600208 -0.553884 -1.167479 O -2.867602 -0.593900 1.166442 H -2.918262 0.372825 1.237709 charge=0 mult=2 mol=5oor_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5oor_1m5hphmC11a_6.log 20 Optimized geometry from 5oor_1m5hphmC11a_6.log C -1.940260 0.596135 -0.003505 C 0.310627 1.227256 0.109118 C 0.740178 -0.144409 0.090325 C -0.239683 -1.092781 0.001629 H -0.010961 -2.151344 -0.017497 N -1.549356 -0.756072 -0.067494 N -0.985549 1.555730 0.068054 O -3.163113 0.860589 -0.025329 C 2.197957 -0.534810 0.231538 H 2.556267 -0.091044 1.204059 N 1.205080 2.230759 0.195173 H 0.868736 3.182871 0.135039 H 2.186242 2.058177 0.022868 C -2.595240 -1.784109 -0.152104 H -3.209686 -1.762818 0.750563 H -3.228303 -1.597094 -1.020818 H -2.118803 -2.759033 -0.249904 O 2.938880 0.035483 -0.834412 H 3.884363 -0.095253 -0.654152 O 2.416663 -1.846206 0.459454 charge=0 mult=2 mol=5oor_1m5hphmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5oor_1m5hphmC11a_4.log 20 Optimized geometry from 5oor_1m5hphmC11a_4.log C 1.931006 0.603688 0.011072 C -0.323433 1.221500 -0.116678 C -0.745444 -0.153338 -0.103230 C 0.240520 -1.095363 -0.014517 H 0.021168 -2.155838 -0.003985 N 1.548470 -0.750424 0.062766 N 0.970432 1.557181 -0.063323 O 3.151984 0.876732 0.044888 C -2.210761 -0.539552 -0.251598 H -2.567030 -0.118802 -1.223426 N -1.222139 2.220605 -0.208446 H -0.891119 3.174327 -0.144655 H -2.204696 2.042477 -0.049941 C 2.600793 -1.772623 0.135007 H 3.214426 -1.736447 -0.767823 H 3.233317 -1.592048 1.005421 H 2.130831 -2.751777 0.221197 O -3.044392 0.052985 0.732984 H -2.646850 -0.087567 1.607792 O -2.398026 -1.873683 -0.420609 charge=0 mult=2 mol=5oor_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5oor_1m5hpmC4_5.log 19 Optimized geometry from 5oor_1m5hpmC4_5.log C -1.658000 0.573460 -0.006863 C 0.584174 1.233621 0.004508 C 1.043777 -0.128081 0.004007 C 0.072047 -1.086532 0.010037 H 0.315795 -2.141965 0.013205 N -1.249367 -0.770955 0.012398 N -0.717053 1.548373 -0.003032 O -2.887324 0.821691 -0.025902 C 2.507494 -0.481810 0.000309 H 3.039139 0.000235 -0.851517 H 3.036935 -0.029953 0.869816 N 1.461685 2.256576 0.011479 H 1.113201 3.205688 0.011218 H 2.460465 2.113080 0.020292 C -2.279523 -1.816667 0.013551 H -2.946506 -1.677109 0.866080 H -2.863069 -1.767766 -0.908410 H -1.790382 -2.787324 0.087768 O 2.830793 -1.811289 -0.025056 charge=0 mult=2 mol=5oor_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5oor_1m5hpmC3_6.log 19 Optimized geometry from 5oor_1m5hpmC3_6.log C -1.597274 0.711237 0.057339 C 0.721167 0.980178 -0.095602 C 0.935377 -0.439009 -0.178991 C -0.185456 -1.216120 -0.130501 H -0.129509 -2.297995 -0.185200 N -1.430053 -0.682204 -0.015089 N -0.502566 1.510173 0.018603 O -2.761214 1.166851 0.158344 C 2.293547 -1.062872 -0.333638 H 2.225148 -2.150461 -0.511611 H 2.815444 -0.691003 -1.244892 N 1.761135 1.836050 -0.149582 H 1.586473 2.826002 -0.041723 H 2.717207 1.514689 -0.111633 C -2.624301 -1.535536 0.040029 H -3.166201 -1.359763 0.971298 H -3.282349 -1.311028 -0.801915 H -2.313141 -2.578581 -0.009505 O 3.197334 -0.820259 0.692387 charge=0 mult=2 mol=5oor_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5oor_1m5hpmC1_10.log 19 Optimized geometry from 5oor_1m5hpmC1_10.log C 1.544589 0.727411 0.057550 C -0.768218 1.035242 -0.102774 C -0.988569 -0.377320 -0.299084 C 0.124277 -1.185580 -0.207839 H 0.041651 -2.264176 -0.284209 N 1.358834 -0.677154 -0.045842 N 0.462272 1.539389 0.037243 O 2.710734 1.153077 0.174138 C -2.352864 -1.003429 -0.451551 H -3.054781 -0.350141 -0.986898 H -2.285472 -1.969795 -0.966723 N -1.797003 1.896252 -0.087882 H -2.755303 1.578027 -0.082569 H -1.615974 2.874107 0.097078 C 2.544605 -1.543866 0.020686 H 3.210881 -1.322589 -0.815052 H 3.074815 -1.367678 0.957965 H 2.221877 -2.583007 -0.030455 O -2.664400 -1.130441 0.911399 charge=0 mult=2 mol=5oor_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5oor_1m5pcaC2_8.log 18 Optimized geometry from 5oor_1m5pcaC2_8.log C -2.348343 0.305634 0.084913 C -0.302037 1.412551 0.049560 C 0.427880 0.153525 -0.057351 C -0.336989 -1.021691 -0.109010 H 0.140314 -1.992532 -0.185430 N -1.656430 -0.973306 -0.073272 N -1.630167 1.444559 0.131672 O -3.576185 0.253844 0.161395 N 0.378295 2.555392 0.070954 H -0.121853 3.434423 0.141023 H 1.381005 2.567430 -0.078374 C -2.482070 -2.187154 -0.149308 H -3.055279 -2.284739 0.774018 H -3.169433 -2.093101 -0.991030 H -1.829617 -3.047795 -0.285206 C 1.922114 0.049419 -0.038188 O 2.597986 0.755994 -0.822016 O 2.344519 -0.760698 0.835604 charge=0 mult=2 mol=5oor_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5oor_1m5pcaC1_4.log 18 Optimized geometry from 5oor_1m5pcaC1_4.log C 2.307608 0.577070 -0.079973 C 0.085203 1.266416 -0.065944 C -0.389078 -0.110255 0.023410 C 0.587606 -1.116722 0.064709 H 0.309199 -2.163153 0.120120 N 1.872862 -0.813530 0.040649 N 1.383110 1.556302 -0.127243 O 3.523655 0.765365 -0.128581 N -0.802103 2.257421 -0.091375 H -0.478020 3.216469 -0.144435 H -1.790906 2.078743 0.041391 C 2.913055 -1.850555 0.100726 H 3.502136 -1.815658 -0.817100 H 3.562661 -1.650481 0.953830 H 2.429555 -2.819897 0.207972 C -1.835559 -0.499342 0.003041 O -2.102240 -1.339033 -0.903424 O -2.625153 0.028724 0.819774 charge=0 mult=2 mol=5oor_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5oor_1m5pcaC51_1.log 18 Optimized geometry from 5oor_1m5pcaC51_1.log C -2.346916 0.333185 -0.078858 C -0.280233 1.401455 -0.052707 C 0.426636 0.128678 0.046707 C -0.359296 -1.032752 0.094274 H 0.099706 -2.013109 0.162083 N -1.677705 -0.959495 0.063674 N -1.608105 1.458835 -0.126377 O -3.576282 0.305027 -0.142767 N 0.421615 2.531259 -0.075084 H -0.061947 3.419979 -0.139144 H 1.425292 2.524135 0.067296 C -2.525133 -2.158439 0.131064 H -3.193853 -2.069844 0.988410 H -3.118421 -2.224551 -0.782179 H -1.886982 -3.033946 0.234757 C 1.918673 -0.001465 0.020585 O 2.610002 0.684007 0.809509 O 2.322857 -0.808960 -0.864183 charge=0 mult=2 mol=5oor_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5oor_1m5pcaC1_6.log 18 Optimized geometry from 5oor_1m5pcaC1_6.log C 2.301042 0.601319 0.073784 C 0.066812 1.250340 0.071716 C -0.382927 -0.134387 -0.022442 C 0.611264 -1.123623 -0.067374 H 0.351130 -2.174848 -0.124997 N 1.890905 -0.797253 -0.044272 N 1.359449 1.563786 0.126521 O 3.513681 0.811332 0.115678 N -0.838615 2.224444 0.108640 H -0.532436 3.189144 0.166003 H -1.824510 2.027756 -0.020352 C 2.951159 -1.813491 -0.106625 H 3.591502 -1.604064 -0.964527 H 3.544779 -1.762975 0.807487 H 2.486975 -2.792775 -0.206686 C -1.822648 -0.547633 -0.005403 O -2.075158 -1.400496 0.892863 O -2.621249 -0.024478 -0.816576 charge=0 mult=2 mol=5oor_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5oor_1m5pcaC1_3.log 18 Optimized geometry from 5oor_1m5pcaC1_3.log C -2.092861 0.671978 -0.087964 C 0.169383 1.120438 -0.399674 C 0.518515 -0.284794 -0.221024 C -0.536920 -1.174612 0.029786 H -0.349996 -2.234893 0.161315 N -1.781643 -0.741971 0.116330 N -1.092829 1.539546 -0.338721 O -3.281760 0.983695 -0.012124 N 1.135152 2.004918 -0.633381 H 0.898481 2.983304 -0.753420 H 2.111605 1.734552 -0.605232 C -2.902799 -1.652164 0.390951 H -3.401637 -1.332481 1.307114 H -3.608869 -1.604249 -0.439330 H -2.513279 -2.662490 0.500688 C 1.907780 -0.827619 -0.361152 O 1.976601 -1.780809 -1.188949 O 2.841196 -0.304694 0.290282 charge=0 mult=2 mol=5oor_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5oor_1m5pcaC2_10.log 18 Optimized geometry from 5oor_1m5pcaC2_10.log C -2.163789 0.431194 0.144380 C -0.080167 1.468172 0.126879 C 0.592209 0.212343 -0.190125 C -0.221001 -0.920890 -0.347347 H 0.211321 -1.887882 -0.581334 N -1.532734 -0.836209 -0.220892 N -1.399395 1.530243 0.295077 O -3.386615 0.408775 0.287738 N 0.641509 2.578342 0.256688 H 0.176311 3.452903 0.471571 H 1.634221 2.585101 0.052038 C -2.407959 -2.002819 -0.405939 H -2.938655 -2.199781 0.526882 H -3.131230 -1.779471 -1.191447 H -1.795738 -2.858438 -0.684672 C 2.079643 0.055068 -0.278997 O 2.737315 0.831830 -1.009886 O 2.517497 -0.874426 0.457544 charge=0 mult=2 mol=5oor_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5oor_1m5pcaC1_1.log 18 Optimized geometry from 5oor_1m5pcaC1_1.log C 2.096749 0.669251 -0.075681 C -0.164370 1.129419 -0.378434 C -0.518235 -0.276451 -0.214685 C 0.534364 -1.172836 0.024513 H 0.343667 -2.233766 0.144681 N 1.780812 -0.745722 0.113600 N 1.099516 1.543188 -0.315385 O 3.286849 0.975927 0.002031 N -1.127429 2.019921 -0.600314 H -0.887615 2.998857 -0.709039 H -2.104766 1.752770 -0.571440 C 2.899125 -1.663119 0.375750 H 3.605906 -1.605232 -0.453240 H 3.398282 -1.358306 1.296845 H 2.506411 -2.673750 0.470479 C -1.909549 -0.813035 -0.359193 O -1.982226 -1.757469 -1.196665 O -2.840726 -0.293530 0.298155 charge=0 mult=2 mol=5oor_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5oor_1m5pcaC1_5.log 18 Optimized geometry from 5oor_1m5pcaC1_5.log C 2.301689 0.598038 -0.073499 C 0.068629 1.251410 -0.078257 C -0.383930 -0.132256 0.017930 C 0.608296 -1.123196 0.067951 H 0.346022 -2.173748 0.127520 N 1.888628 -0.799429 0.047344 N 1.362030 1.562176 -0.130893 O 3.514817 0.805666 -0.113237 N -0.834807 2.227183 -0.119559 H -0.526577 3.191123 -0.178610 H -1.821387 2.032762 0.007663 C 2.946500 -1.817702 0.116085 H 3.542205 -1.772362 -0.796949 H 3.585485 -1.606071 0.974465 H 2.479870 -2.795527 0.219365 C -1.824263 -0.543188 -0.001870 O -2.075862 -1.397990 -0.898547 O -2.624114 -0.016694 0.805904 charge=0 mult=2 mol=5oor_1m5pcaC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5oor_1m5pcaC2_7.log 18 Optimized geometry from 5oor_1m5pcaC2_7.log C -2.166347 0.431025 0.134631 C -0.085851 1.474351 0.123266 C 0.592410 0.218427 -0.180395 C -0.216120 -0.918734 -0.333163 H 0.220633 -1.886164 -0.556995 N -1.528905 -0.837355 -0.215156 N -1.406453 1.533717 0.281474 O -3.390109 0.406075 0.269512 N 0.631546 2.587549 0.250828 H 0.162424 3.461984 0.457499 H 1.625840 2.595996 0.054186 C -2.399270 -2.008263 -0.396113 H -2.933515 -2.200712 0.535634 H -3.119701 -1.792811 -1.186387 H -1.782882 -2.863647 -0.666302 C 2.080869 0.065619 -0.260750 O 2.739087 0.837599 -0.996151 O 2.518583 -0.855259 0.486595 charge=0 mult=2 mol=5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5dhmCd9.log 20 Optimized geometry from 5r_1m5dhmCd9.log C -1.944904 0.521252 0.001516 C 0.432902 1.176088 -0.006051 C 0.815085 -0.178753 -0.011684 C -0.218471 -1.174355 -0.043753 H -0.025701 -2.228918 0.061711 N -1.566494 -0.777604 0.021353 N -0.913881 1.464949 -0.020465 O -3.131116 0.905496 0.000847 C 2.205452 -0.528235 0.002327 N 1.270442 2.218314 0.005075 H 2.266566 2.026948 0.018984 H 0.924509 3.168594 0.023972 C -2.623997 -1.794583 0.014127 H -3.325751 -1.609231 0.829238 H -3.164711 -1.780687 -0.936204 H -2.163091 -2.771541 0.153143 O 2.429917 -1.879752 -0.014885 H 3.392419 -2.022563 -0.000789 O 3.174473 0.263775 0.025045 H -1.217296 2.433157 -0.018740 charge=0 mult=2 mol=5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5dhmCd6.log 20 Optimized geometry from 5r_1m5dhmCd6.log C 1.939818 0.549556 -0.005046 C -0.462572 1.138149 0.014015 C -0.802446 -0.226007 0.021024 C 0.263783 -1.188751 0.063090 H 0.088733 -2.242682 -0.083200 N 1.599052 -0.759959 -0.044386 N 0.880757 1.458319 0.032651 O 3.112021 0.973380 -0.000487 C -2.150913 -0.729088 0.004597 N -1.302943 2.182871 0.006680 H -2.300467 2.023119 -0.013643 H -0.948702 3.129622 -0.023559 C 2.675582 -1.755946 -0.025861 H 3.466628 -1.458543 -0.714469 H 3.091545 -1.856484 0.981448 H 2.264657 -2.713463 -0.344763 O -3.142548 0.216349 -0.069526 H -3.999739 -0.244381 -0.071018 O -2.449461 -1.935593 0.049040 H 1.159680 2.433618 0.041466 charge=0 mult=2 mol=5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5dhmCd8.log 20 Optimized geometry from 5r_1m5dhmCd8.log C -1.930762 0.540800 0.020191 C 0.451857 1.172550 -0.028717 C 0.821710 -0.186539 -0.062341 C -0.223863 -1.171722 -0.120587 H -0.066522 -2.172852 -0.498303 N -1.568641 -0.760647 -0.078589 N -0.892210 1.473360 -0.026233 O -3.106755 0.934258 0.135320 C 2.213183 -0.546574 0.008223 N 1.297211 2.207200 0.010504 H 2.291799 2.007863 -0.003683 H 0.958510 3.157841 0.080363 C -2.625865 -1.776289 -0.015103 H -3.006109 -1.872843 1.006224 H -3.445942 -1.504254 -0.680569 H -2.204366 -2.729207 -0.333398 O 2.532302 -1.871841 0.170130 H 1.757059 -2.405015 0.415195 O 3.175585 0.242919 -0.076491 H -1.185578 2.443040 0.032738 charge=0 mult=2 mol=5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5dhmCd3.log 20 Optimized geometry from 5r_1m5dhmCd3.log C 1.933349 0.541099 0.020881 C -0.450489 1.172805 -0.029828 C -0.820781 -0.186133 -0.061136 C 0.225217 -1.170305 -0.118729 H 0.066941 -2.175494 -0.485325 N 1.570808 -0.760317 -0.086186 N 0.893714 1.472569 -0.027270 O 3.106746 0.939651 0.143138 C -2.212573 -0.545407 0.009208 N -1.295004 2.208295 0.007459 H -0.955383 3.158764 0.075259 H -2.289762 2.009955 -0.006131 C 2.616348 -1.786926 -0.018421 H 3.516077 -1.430683 -0.518391 H 2.850397 -2.029214 1.022973 H 2.253569 -2.681672 -0.525353 O -2.533047 -1.870043 0.172705 H -1.758753 -2.404102 0.418561 O -3.174123 0.244882 -0.076804 H 1.187264 2.441897 0.036219 charge=0 mult=2 mol=5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5dhmCd5.log 20 Optimized geometry from 5r_1m5dhmCd5.log C 1.919109 0.594209 -0.001018 C -0.492068 1.095365 -0.001866 C -0.777576 -0.267463 0.002350 C 0.269251 -1.188135 0.001299 H 0.114527 -2.255889 -0.000407 N 1.598928 -0.744583 -0.016704 N 0.857281 1.474767 0.000097 O 3.091892 0.998744 0.009164 C -2.173186 -0.789458 0.002051 N -1.484516 2.108508 0.009813 H -1.440078 2.674048 0.860107 H -1.394616 2.739490 -0.788625 C 2.703061 -1.710211 -0.005786 H 3.382818 -1.513395 -0.837359 H 3.258975 -1.649633 0.933669 H 2.286552 -2.710870 -0.113318 O -3.164092 0.110231 -0.033133 H -2.751502 1.041728 -0.034687 O -2.433727 -1.991711 0.028671 H 1.097338 2.459724 0.008393 charge=0 mult=2 mol=5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5dhmCd4.log 20 Optimized geometry from 5r_1m5dhmCd4.log C -1.922766 0.596016 -0.002973 C 0.489828 1.095956 0.018811 C 0.775691 -0.266062 0.014121 C -0.272880 -1.185187 0.026865 H -0.120669 -2.253621 0.024905 N -1.602874 -0.742010 0.065960 N -0.858506 1.474658 0.018909 O -3.090801 1.008631 -0.065949 C 2.170948 -0.787923 -0.012959 N 1.482189 2.109137 0.028630 H 1.376535 2.754130 -0.756560 H 1.453923 2.659034 0.889865 C -2.685037 -1.728741 -0.010533 H -3.562596 -1.352961 0.513544 H -2.946432 -1.938294 -1.052955 H -2.347528 -2.647799 0.469845 O 3.161322 0.111855 -0.058151 H 2.748998 1.043332 -0.047306 O 2.431349 -1.990421 -0.001843 H -1.097558 2.458812 -0.028288 charge=0 mult=2 mol=5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5dhmC11b.log 20 Optimized geometry from 5r_1m5dhmC11b.log C 1.815555 0.512843 0.000668 C -0.383918 1.195067 -0.002195 C -0.840123 -0.163956 -0.000616 C 0.174054 -1.176451 -0.002090 H -0.021971 -2.235226 -0.013209 N 1.514608 -0.788170 -0.009996 N 0.937122 1.512138 0.001788 O 3.130356 0.800048 0.012254 C -2.225130 -0.481620 0.002099 N -1.233677 2.227928 -0.006508 H -0.871613 3.171662 -0.006435 H -2.231019 2.040646 -0.007020 C 2.578307 -1.806273 -0.004272 H 3.257620 -1.638178 -0.841211 H 3.135497 -1.762704 0.933832 H 2.112769 -2.784772 -0.107616 O -3.199275 0.323774 0.000294 H 3.233673 1.767202 0.009251 O -2.481861 -1.841990 0.007908 H -3.447554 -1.954229 0.010213 charge=0 mult=2 mol=5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5dhmC12b.log 20 Optimized geometry from 5r_1m5dhmC12b.log C -1.809635 0.535828 0.000551 C 0.414402 1.156764 -0.002553 C 0.829668 -0.214129 -0.000894 C -0.218712 -1.194863 -0.003917 H -0.044515 -2.257776 -0.009980 N -1.547074 -0.772910 -0.008811 N -0.900838 1.506446 0.000632 O -3.115357 0.862312 0.011403 C 2.175296 -0.683716 0.002686 N 1.267542 2.190678 -0.006652 H 0.895623 3.130434 -0.007272 H 2.266168 2.037419 -0.007856 C -2.639321 -1.760237 -0.002407 H -3.200911 -1.693285 0.931646 H -3.308906 -1.578585 -0.844477 H -2.202152 -2.752740 -0.095508 O 2.507641 -1.896120 0.005469 H -3.190670 1.832068 0.008662 O 3.171838 0.279085 0.003309 H 4.024799 -0.187119 0.006359 charge=0 mult=2 mol=5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5dhmC11a_a.log 20 Optimized geometry from 5r_1m5dhmC11a_a.log C -1.812305 0.546083 0.001435 C 0.397074 1.199375 -0.001976 C 0.842311 -0.163531 -0.000484 C -0.182611 -1.162696 -0.001347 H 0.001583 -2.223551 -0.009645 N -1.520987 -0.761928 -0.006353 N -0.918152 1.530434 0.001583 O -3.097567 0.956650 0.010084 C 2.223413 -0.496088 0.001755 N 1.257610 2.223748 -0.006104 H 0.904105 3.170739 -0.006123 H 2.253124 2.027565 -0.006780 C -2.580613 -1.786036 -0.005314 H -3.158801 -1.733614 0.921322 H -3.235463 -1.651183 -0.870207 H -2.111381 -2.765303 -0.075244 O 3.206299 0.298778 -0.000156 H -3.731667 0.221035 0.013083 O 2.465694 -1.859497 0.007084 H 3.430179 -1.981561 0.009194 charge=0 mult=2 mol=5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5dhmCc9.log 20 Optimized geometry from 5r_1m5dhmCc9.log C -1.800887 0.529131 0.022805 C 0.405060 1.188950 -0.021715 C 0.847735 -0.174237 -0.047203 C -0.178206 -1.177767 -0.099445 H -0.014064 -2.201837 -0.400313 N -1.516767 -0.773306 -0.061234 N -0.914463 1.518140 0.023047 O -3.109442 0.823426 0.115527 C 2.236350 -0.497640 0.011983 N 1.259302 2.217637 -0.028827 H 0.901286 3.161771 0.019059 H 2.255358 2.025746 -0.054639 C -2.590467 -1.780208 -0.056159 H -3.122482 -1.757020 0.897288 H -3.289369 -1.583821 -0.870570 H -2.137720 -2.760581 -0.194720 O 2.593665 -1.828532 0.160583 H 1.841813 -2.373481 0.446379 O 3.198148 0.309211 -0.076707 H -3.207805 1.789708 0.169798 charge=0 mult=2 mol=5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5dhmC13_b.log 20 Optimized geometry from 5r_1m5dhmC13_b.log C 1.961263 0.587978 0.003298 C -0.299214 1.226529 -0.017934 C -0.755089 -0.163899 0.007590 C 0.271535 -1.120587 0.015046 H 0.070061 -2.181522 0.028744 N 1.592484 -0.746708 0.002253 N 0.991122 1.547886 -0.012620 O 3.185249 0.888078 0.016393 C -2.097330 -0.559959 -0.004615 N -1.181360 2.239988 -0.054395 H -0.833385 3.188962 -0.068735 H -2.176041 2.063865 -0.032711 C 2.647520 -1.765751 0.010668 H 3.315718 -1.616649 -0.839730 H 3.228269 -1.702141 0.934056 H 2.184684 -2.749409 -0.061088 O -2.403249 -1.884622 -0.122780 H -3.259694 -2.069784 0.299482 O -3.136803 0.307274 0.171447 H -3.879019 0.066814 -0.411487 charge=0 mult=2 mol=5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5dhmCa1.log 20 Optimized geometry from 5r_1m5dhmCa1.log C -1.961077 0.588005 -0.007578 C 0.299458 1.226693 -0.006792 C 0.755220 -0.163953 0.014149 C -0.271547 -1.120217 0.033940 H -0.070193 -2.181088 0.055761 N -1.592453 -0.746315 0.025892 N -0.990941 1.547877 -0.013529 O -3.185078 0.887640 -0.031666 C 2.097233 -0.560337 -0.013374 N 1.181401 2.240794 -0.025266 H 0.832920 3.189559 -0.041357 H 2.176132 2.064888 -0.004122 C -2.647645 -1.765140 0.027215 H -3.320435 -1.604135 0.871865 H -3.223170 -1.714234 -0.900208 H -2.185354 -2.747736 0.115298 O 2.400652 -1.885220 -0.138735 H 3.267762 -2.069824 0.261387 O 3.139260 0.304715 0.157225 H 3.867760 0.078696 -0.448273 charge=0 mult=2 mol=5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5dhmCb4.log 20 Optimized geometry from 5r_1m5dhmCb4.log C 1.806431 0.567555 0.002929 C -0.426346 1.161225 -0.002004 C -0.831797 -0.213045 0.000675 C 0.226078 -1.180687 0.000650 H 0.062176 -2.245157 -0.011444 N 1.552388 -0.747782 -0.006977 N 0.883057 1.523049 0.003326 O 3.079009 1.016514 0.012475 C -2.172133 -0.695767 0.003761 N -1.289457 2.186878 -0.008480 H -0.925681 3.129855 -0.008518 H -2.286666 2.024832 -0.010490 C 2.639204 -1.742736 -0.011052 H 3.287933 -1.587228 -0.876905 H 3.217866 -1.676915 0.914360 H 2.197728 -2.734785 -0.082403 O -3.178400 0.256987 -0.004512 H -4.026475 -0.218221 0.000722 O -2.492276 -1.911962 0.012667 H 3.735923 0.301027 0.024808 charge=0 mult=2 mol=5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5dhmCa5.log 20 Optimized geometry from 5r_1m5dhmCa5.log C -1.953409 0.596661 0.025581 C 0.309536 1.225338 0.008110 C 0.759908 -0.167738 -0.037387 C -0.272148 -1.115655 -0.101040 H -0.085797 -2.176964 -0.191257 N -1.591239 -0.737653 -0.056953 N -0.979140 1.552163 0.034164 O -3.174670 0.899292 0.088224 C 2.104667 -0.561845 0.036112 N 1.196077 2.234724 0.038764 H 0.851669 3.184454 0.075756 H 2.189786 2.056947 -0.003244 C -2.650660 -1.751913 -0.067034 H -3.212773 -1.717861 0.869295 H -3.334242 -1.570699 -0.898888 H -2.193835 -2.734383 -0.181532 O 2.511948 -1.862596 0.142468 H 1.936612 -2.358459 0.749557 O 3.131265 0.292936 -0.224627 H 3.932980 -0.013827 0.233919 charge=0 mult=2 mol=5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5dhmCb11.log 20 Optimized geometry from 5r_1m5dhmCb11.log C 1.798225 0.561321 0.022607 C -0.417581 1.192542 -0.019184 C -0.849900 -0.174429 -0.046606 C 0.186999 -1.163808 -0.101900 H 0.034344 -2.191592 -0.395150 N 1.523550 -0.748073 -0.056786 N 0.896012 1.535018 0.022099 O 3.074991 0.982113 0.119470 C -2.234740 -0.511506 0.011011 N -1.282373 2.212688 -0.023072 H -0.932744 3.160068 0.023107 H -2.276513 2.011361 -0.049610 C 2.591679 -1.762603 -0.051797 H 3.276633 -1.595021 -0.887119 H 3.135009 -1.738104 0.897002 H 2.134523 -2.743308 -0.169153 O -2.580180 -1.846560 0.154656 H -1.824013 -2.385639 0.439787 O -3.204461 0.286570 -0.076023 H 3.721548 0.258720 0.075835 charge=0 mult=2 mol=5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5dhmC11d.log 20 Optimized geometry from 5r_1m5dhmC11d.log C 1.919689 0.619433 -0.009099 C -0.347645 1.123154 0.018234 C -0.755323 -0.211480 0.011094 C 0.266485 -1.175697 0.015506 H 0.093394 -2.239768 0.032036 N 1.597897 -0.739303 0.102579 N 0.933449 1.556920 -0.017255 O 3.132176 0.941118 -0.083244 C -2.166200 -0.603260 -0.009178 N -1.328148 2.214697 0.021601 H -1.197555 2.823027 0.839113 H -2.285411 1.816165 0.040128 C 2.670446 -1.728957 0.018013 H 3.046789 -1.822636 -1.007609 H 3.496133 -1.445299 0.671332 H 2.279989 -2.694351 0.343322 O -3.124719 0.182244 0.016317 H -1.225353 2.804591 -0.813744 O -2.361807 -1.935268 -0.063322 H -3.320292 -2.111831 -0.078471 charge=0 mult=2 mol=5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5dhmCc7.log 20 Optimized geometry from 5r_1m5dhmCc7.log C -1.795391 0.538018 0.045865 C 0.425390 1.144753 -0.092342 C 0.836192 -0.221367 -0.043984 C -0.216431 -1.199009 -0.107735 H -0.043389 -2.260823 -0.045598 N -1.540193 -0.770524 -0.002219 N -0.880944 1.503665 -0.023689 O -3.094076 0.872770 0.136647 C 2.183340 -0.700749 0.021410 N 1.284759 2.183321 -0.209847 H 0.873689 3.098089 -0.347166 H 2.207796 2.042897 -0.598133 C -2.636545 -1.753944 0.015838 H -3.282181 -1.572698 0.875953 H -3.221822 -1.680025 -0.903244 H -2.201136 -2.748596 0.093479 O 3.221149 0.155906 0.373800 H 2.905335 0.885096 0.932918 O 2.510604 -1.887175 -0.205733 H -3.164393 1.842617 0.170042 charge=0 mult=2 mol=5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5dhmCc4.log 20 Optimized geometry from 5r_1m5dhmCc4.log C -1.794934 0.538250 0.047965 C 0.425061 1.144712 -0.095032 C 0.836600 -0.222191 -0.043001 C -0.216788 -1.198310 -0.108446 H -0.046001 -2.261585 -0.073041 N -1.540326 -0.769593 -0.016556 N -0.879955 1.503985 -0.020290 O -3.093026 0.871199 0.154503 C 2.182917 -0.701151 0.026719 N 1.285083 2.181318 -0.221385 H 0.875322 3.096235 -0.361640 H 2.207108 2.037293 -0.610688 C -2.638302 -1.751081 0.007488 H -3.187125 -1.674570 0.947803 H -3.316603 -1.569575 -0.828001 H -2.207766 -2.746558 -0.083910 O 3.221595 0.158095 0.372680 H 2.906555 0.890880 0.927426 O 2.510509 -1.889838 -0.191263 H -3.165054 1.840893 0.188148 charge=0 mult=2 mol=5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5dhmC12d.log 20 Optimized geometry from 5r_1m5dhmC12d.log C -1.910468 0.652207 -0.004234 C 0.380350 1.082098 0.030049 C 0.739730 -0.268096 0.012757 C -0.315267 -1.188572 0.022332 H -0.167016 -2.257680 0.037597 N -1.631063 -0.720231 0.130929 N -0.895535 1.549482 -0.019152 O -3.112272 1.012214 -0.088024 C 2.108118 -0.801650 -0.021058 N 1.369463 2.171961 -0.013824 H 0.865494 3.062645 0.054124 H 1.910813 2.178268 -0.887604 C -2.721242 -1.687650 0.019020 H -3.599194 -1.321763 0.549599 H -2.987842 -1.869297 -1.029769 H -2.400510 -2.628293 0.471178 O 2.387260 -1.994345 -0.131414 H 2.048312 2.120352 0.753518 O 3.074674 0.141239 0.088257 H 3.945271 -0.295606 0.061954 charge=0 mult=2 mol=5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5dhmCb6.log 20 Optimized geometry from 5r_1m5dhmCb6.log C -1.792344 0.568854 0.047354 C 0.436453 1.149486 -0.091408 C 0.838632 -0.221037 -0.040334 C -0.224286 -1.183992 -0.105758 H -0.063391 -2.248840 -0.073902 N -1.546022 -0.745428 -0.013899 N -0.862804 1.519978 -0.019493 O -3.054787 1.028340 0.150903 C 2.179460 -0.713718 0.025556 N 1.306138 2.178424 -0.215636 H 0.904336 3.097003 -0.354980 H 2.228609 2.027031 -0.600835 C -2.637460 -1.736557 0.007025 H -3.193318 -1.667144 0.945877 H -3.305585 -1.578175 -0.843558 H -2.201359 -2.730394 -0.071646 O 3.228259 0.135188 0.368026 H 2.923082 0.867617 0.928576 O 2.494673 -1.905815 -0.194925 H -3.721455 0.322165 0.167036 charge=0 mult=2 mol=5r_1m5fC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fCb.log 17 Optimized geometry from 5r_1m5fCb.log C -1.497719 0.760288 -0.000029 C 0.836969 0.898585 -0.000008 C 0.960213 -0.548662 0.000003 C -0.220277 -1.270078 -0.000006 H -0.211338 -2.354523 0.000008 N -1.411596 -0.666609 -0.000034 N -0.359788 1.492616 -0.000011 O -2.632952 1.267283 0.000062 N 1.926862 1.672481 -0.000021 H 1.822548 2.678843 -0.000012 H 2.855658 1.272458 -0.000007 C -2.665273 -1.435946 -0.000011 H -3.246547 -1.188986 0.889679 H -3.246632 -1.188884 -0.889616 H -2.423065 -2.498017 -0.000084 C 2.197194 -1.274327 0.000039 O 3.344752 -0.890967 0.000009 charge=0 mult=2 mol=5r_1m5fC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fCa.log 17 Optimized geometry from 5r_1m5fCa.log C -1.561834 0.623282 0.000158 C 0.703129 1.194949 -0.000042 C 1.095260 -0.195594 -0.000068 C 0.074371 -1.131989 -0.000098 H 0.288223 -2.195685 -0.000159 N -1.209244 -0.763707 -0.000069 N -0.583544 1.557882 0.000082 O -2.773111 0.903123 0.000453 N 1.629421 2.160461 -0.000191 H 1.344283 3.130779 -0.000165 H 2.615094 1.934512 -0.000266 C -2.297026 -1.753661 -0.000047 H -2.913161 -1.618574 0.890081 H -2.914183 -1.617410 -0.889280 H -1.858898 -2.750641 -0.000981 C 2.473683 -0.603205 -0.000091 O 2.980201 -1.699139 -0.000061 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_115.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_115.log C 2.930709 -0.433578 0.310674 C 1.283750 -1.883857 -0.502864 C 0.368253 -1.510319 0.553137 C 0.827834 -0.571654 1.453268 H 0.207081 -0.213780 2.264863 N 2.062075 -0.053148 1.370137 N 2.515816 -1.365500 -0.573390 O 4.052086 0.108870 0.253224 N 0.933827 -2.765924 -1.446733 H 0.006455 -3.172088 -1.438270 H 1.595645 -2.996191 -2.175768 C 2.517371 0.990392 2.299001 H 2.726976 1.906146 1.744132 H 1.730741 1.174210 3.029395 H 3.424273 0.657790 2.806583 C -0.994323 -2.030837 0.646058 O -1.690831 -1.559823 1.701098 C 0.343675 2.150816 -0.561895 C -1.718732 1.622538 0.408000 C -2.054639 0.716922 -0.659380 C -1.109357 0.578602 -1.642407 H -1.257417 -0.094531 -2.480328 N 0.054623 1.268390 -1.625763 N -0.568430 2.309193 0.424201 O 1.437559 2.757684 -0.578599 C -3.345730 -0.048261 -0.782943 H -3.993256 0.461626 -1.543206 H -3.169143 -1.024959 -1.279366 N -2.572317 1.812615 1.428730 H -2.300997 2.415907 2.193563 H -3.388570 1.217711 1.510016 C 1.077104 1.064088 -2.659962 H 1.225469 1.986672 -3.225275 H 2.018793 0.775867 -2.192759 H 0.742727 0.272941 -3.329978 O -4.138093 -0.206224 0.312300 O -1.497938 -2.823587 -0.154465 H -2.605684 -1.891180 1.643536 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_122.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_122.log C 2.286407 -1.095783 1.171381 C 0.313697 -0.012447 1.810150 C 0.652123 1.157885 1.029626 C 1.859378 1.117715 0.363326 H 2.196537 1.943660 -0.249017 N 2.678377 0.059243 0.442154 N 1.137339 -1.065087 1.880316 O 3.039232 -2.088870 1.135340 N -0.830553 -0.078821 2.505177 H -1.088634 -0.962925 2.923443 H -1.530450 0.643051 2.380667 C 3.909818 -0.008259 -0.355492 H 3.807573 -0.778454 -1.123400 H 4.075228 0.961265 -0.823340 H 4.752598 -0.253604 0.291840 C -0.248796 2.297402 0.868215 O 0.236274 3.270615 0.066174 C -2.301732 -1.605703 -0.120414 C -0.338554 -1.311037 -1.354226 C -0.720862 0.017813 -1.752132 C -1.915959 0.465959 -1.259696 H -2.279079 1.465425 -1.472328 N -2.702379 -0.300638 -0.465630 N -1.134369 -2.086072 -0.610183 O -3.044905 -2.276144 0.632798 C 0.094308 0.914772 -2.642946 H -0.145306 0.685212 -3.714539 H -0.234129 1.966856 -2.555740 N 0.847344 -1.825483 -1.745778 H 1.562588 -1.187951 -2.075094 H 1.149879 -2.688942 -1.312246 C -3.895055 0.259756 0.181318 H -4.073675 1.257270 -0.218924 H -4.759358 -0.375698 -0.016620 H -3.732795 0.320864 1.260251 O 1.457240 0.819448 -2.592962 O -1.364288 2.389070 1.386300 H -0.428360 3.980580 0.006800 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_108.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_108.log C -2.588493 -1.249222 -0.326679 C -0.614851 -1.657324 0.861495 C -0.647367 -0.339611 1.458431 C -1.707821 0.465024 1.099456 H -1.810643 1.473463 1.479531 N -2.664736 0.044344 0.258403 N -1.573740 -2.068911 0.023397 O -3.477742 -1.573172 -1.138306 N 0.372283 -2.520256 1.135162 H 0.425745 -3.382756 0.609294 H 1.166217 -2.208565 1.681493 C -3.776385 0.920687 -0.137039 H -3.743070 1.097407 -1.213101 H -4.723928 0.444841 0.121226 H -3.679971 1.865593 0.395665 C 0.397951 0.157947 2.351273 O 0.193551 1.421000 2.784986 C 1.150714 2.242457 -0.519365 C 2.372199 0.248120 -0.559797 C 1.402715 -0.393796 -1.407140 C 0.333824 0.374240 -1.778712 H -0.455190 -0.019516 -2.411128 N 0.194110 1.661105 -1.374719 N 2.233901 1.516514 -0.156057 O 0.965246 3.419735 -0.133789 C 1.510437 -1.801925 -1.929628 H 0.519748 -2.188808 -2.229225 H 2.065090 -1.787308 -2.903959 N 3.475194 -0.416509 -0.164800 H 4.094476 0.025032 0.501700 H 3.509974 -1.421663 -0.281341 C -0.985901 2.453618 -1.745613 H -1.528727 2.755969 -0.848232 H -0.675003 3.347611 -2.289732 H -1.631956 1.845968 -2.378098 O 2.203508 -2.722930 -1.191289 O 1.388031 -0.489754 2.699283 H 0.945256 1.678414 3.349018 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_145.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_145.log C 2.544358 -1.098332 0.736112 C 0.396855 -2.008628 0.538669 C 0.234074 -1.449994 -0.785438 C 1.300381 -0.727982 -1.276826 H 1.268263 -0.264791 -2.254320 N 2.430542 -0.562019 -0.574551 N 1.524579 -1.828994 1.237810 O 3.597713 -0.875986 1.365531 N -0.571946 -2.737112 1.107004 H -1.463590 -2.838227 0.637899 H -0.448780 -3.062012 2.056378 C 3.538466 0.252667 -1.094379 H 3.268792 0.614252 -2.085881 H 3.713409 1.097624 -0.427795 H 4.443633 -0.354185 -1.154765 C -0.994007 -1.588105 -1.565818 O -0.964828 -0.941093 -2.751754 C 0.568418 2.216441 0.424144 C -0.955680 1.047413 1.755941 C -1.882116 0.902096 0.666585 C -1.499866 1.456012 -0.520496 H -2.124668 1.387823 -1.402393 N -0.315753 2.104285 -0.664219 N 0.207210 1.695901 1.621349 O 1.658709 2.807523 0.245362 C -3.179959 0.150864 0.805534 H -3.002379 -0.892697 1.148866 H -3.794817 0.556877 1.641460 N -1.238724 0.545610 2.974994 H -2.049870 -0.031309 3.142690 H -0.533224 0.593656 3.697654 C 0.116818 2.615413 -1.970902 H 1.043838 2.122802 -2.271351 H -0.662800 2.407878 -2.702731 H 0.289787 3.691947 -1.912685 O -3.992358 0.097623 -0.292653 O -1.987246 -2.223865 -1.205421 H -1.821328 -1.074116 -3.197002 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_11.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_11.log C -2.997963 0.202322 0.516014 C -1.030520 0.901498 1.574761 C -0.540457 1.510476 0.357980 C -1.359282 1.410853 -0.746385 H -1.068073 1.819748 -1.705494 N -2.557210 0.811888 -0.691378 N -2.219931 0.287316 1.616616 O -4.101263 -0.378436 0.502594 N -0.320824 0.948227 2.709034 H 0.616964 1.330157 2.697204 H -0.663685 0.452606 3.520827 C -3.403291 0.687414 -1.887331 H -3.592978 -0.365962 -2.096420 H -4.354241 1.196593 -1.720510 H -2.883185 1.143584 -2.728650 C 0.761642 2.165537 0.259340 O 1.027600 2.673446 -0.963644 C 0.111058 -2.304740 0.295736 C 2.137022 -1.233976 0.759032 C 2.190654 -0.644729 -0.551392 C 1.141755 -0.931128 -1.376833 H 1.080212 -0.521123 -2.377336 N 0.123829 -1.742624 -0.992865 N 1.136499 -2.037231 1.139007 O -0.850467 -3.043424 0.614430 C 3.317625 0.256388 -0.983129 H 3.454442 1.100817 -0.270090 H 4.301192 -0.259912 -0.895392 N 3.113472 -1.006999 1.659836 H 3.034813 -1.412645 2.582523 H 3.889708 -0.389549 1.473425 C -0.998256 -2.033996 -1.892632 H -1.939182 -1.870535 -1.368311 H -0.935635 -1.376013 -2.758922 H -0.954993 -3.076261 -2.219169 O 3.251066 0.787364 -2.240415 O 1.570439 2.265553 1.185338 H 1.924883 3.052919 -0.952823 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_105.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_105.log C -0.233295 -2.374269 0.004364 C 1.861136 -1.487692 -0.571974 C 1.860483 -0.617749 0.584698 C 0.756442 -0.710035 1.407909 H 0.673571 -0.091167 2.293153 N -0.248869 -1.561827 1.170658 N 0.838095 -2.319570 -0.814658 O -1.214761 -3.113813 -0.203911 N 2.871196 -1.511767 -1.451693 H 2.790232 -2.104628 -2.266332 H 3.648682 -0.872875 -1.368827 C -1.410329 -1.650151 2.068024 H -2.325449 -1.447981 1.512222 H -1.467536 -2.654664 2.491832 H -1.291178 -0.918393 2.866084 C 2.893204 0.349527 0.978443 O 4.001268 0.327539 0.205328 C -2.879816 1.038096 0.358294 C -0.776603 2.030182 0.118189 C -0.504039 1.293983 -1.088585 C -1.476966 0.416243 -1.483424 H -1.362016 -0.201266 -2.367507 N -2.639487 0.275362 -0.801765 N -1.929872 1.901999 0.786094 O -3.970498 0.880562 0.954042 C 0.714706 1.475506 -1.951885 H 0.903094 0.574813 -2.567138 H 0.482675 2.238109 -2.741274 N 0.132065 2.897097 0.603386 H 1.080105 2.861270 0.248012 H -0.046069 3.332568 1.498776 C -3.643138 -0.714993 -1.209520 H -4.583588 -0.214357 -1.449040 H -3.274050 -1.242488 -2.088239 H -3.813261 -1.425443 -0.398467 O 1.867059 1.928487 -1.381557 O 2.795797 1.114091 1.936738 H 4.621258 1.010601 0.520277 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_112.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_112.log C 0.691961 2.284835 -0.765101 C -0.182660 0.388499 -1.819616 C -1.410539 0.476247 -1.058101 C -1.487668 1.504892 -0.142927 H -2.352014 1.629897 0.496805 N -0.493457 2.390110 0.013185 N 0.794934 1.290541 -1.673639 O 1.585184 3.133858 -0.577997 N 0.011758 -0.590327 -2.713187 H -0.660213 -1.345089 -2.777993 H 0.923305 -0.680438 -3.142585 C -0.555666 3.435657 1.043058 H 0.264728 3.299553 1.750235 H -0.469269 4.418059 0.575913 H -1.508668 3.354728 1.563897 C -2.488383 -0.504421 -1.167558 O -3.585311 -0.198157 -0.442061 C 2.531581 -0.549099 0.556886 C 0.594635 -0.348266 1.848493 C -0.006040 -1.502398 1.231575 C 0.731132 -2.101741 0.245131 H 0.355218 -2.958269 -0.304225 N 1.964147 -1.660128 -0.099223 N 1.824572 0.071917 1.529781 O 3.677630 -0.181479 0.211303 C -1.337655 -2.091310 1.613115 H -1.788369 -2.635242 0.758802 H -1.164558 -2.932982 2.333876 N -0.076694 0.341521 2.790779 H -1.065346 0.157242 2.915354 H 0.311919 1.217418 3.116151 C 2.704409 -2.264876 -1.212886 H 2.911579 -1.508606 -1.972584 H 3.650289 -2.675210 -0.853499 H 2.098867 -3.061591 -1.643052 O -2.264988 -1.300259 2.224817 O -2.433011 -1.532873 -1.846834 H -4.230948 -0.921741 -0.537213 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_119.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_119.log C -0.622248 2.078045 0.981313 C 0.900212 0.376630 1.497938 C 1.803109 0.801841 0.449903 C 1.386507 1.873342 -0.312643 H 1.983026 2.248267 -1.134631 N 0.227350 2.504981 -0.078407 N -0.244505 1.026895 1.739223 O -1.681483 2.706938 1.167767 N 1.187998 -0.669635 2.281946 H 0.484748 -0.998634 2.929552 H 2.004604 -1.234188 2.083569 C -0.209999 3.635735 -0.910346 H -0.295386 4.533152 -0.295019 H 0.526975 3.795970 -1.696436 H -1.179682 3.410183 -1.354415 C 3.072745 0.135561 0.170108 O 3.789329 0.707826 -0.822929 C -2.760005 -0.827651 0.110206 C -1.013782 -2.377472 0.238676 C -0.308498 -1.756167 -0.848177 C -0.923944 -0.680694 -1.421759 H -0.471241 -0.144480 -2.246766 N -2.129073 -0.227183 -0.993681 N -2.186156 -1.911836 0.684443 O -3.845554 -0.346658 0.512574 C 1.032811 -2.243311 -1.327114 H 1.753948 -2.324781 -0.480843 H 0.982228 -3.303531 -1.664882 N -0.524906 -3.480320 0.842502 H 0.391537 -3.848558 0.635002 H -1.012704 -3.853468 1.645685 C -2.771773 0.931662 -1.626868 H -3.733547 0.635005 -2.051100 H -2.932991 1.715897 -0.886534 H -2.119942 1.298997 -2.418951 O 1.648493 -1.521050 -2.308153 O 3.486988 -0.861119 0.768159 H 4.610481 0.197244 -0.943179 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_10.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_10.log C 0.040769 2.433692 0.090423 C 2.066728 1.330517 0.518830 C 1.903737 0.485882 -0.645606 C 0.742986 0.674856 -1.369350 H 0.531884 0.071761 -2.244137 N -0.162019 1.606918 -1.047187 N 1.154985 2.261366 0.832321 O -0.822205 3.297254 0.343817 N 3.124627 1.234310 1.334562 H 3.862738 0.567705 1.160497 H 3.180445 1.856093 2.130040 C -1.396061 1.779216 -1.827923 H -1.480435 0.953392 -2.532769 H -2.253810 1.785142 -1.156273 H -1.361566 2.727885 -2.368042 C 2.824492 -0.543041 -1.142485 O 3.973143 -0.653748 -0.439433 C -2.957333 -0.197747 0.673153 C -0.885130 -0.865710 1.523602 C -0.632302 -1.718847 0.391089 C -1.601383 -1.728049 -0.577932 H -1.493860 -2.323220 -1.478565 N -2.739319 -1.005829 -0.463291 N -2.014597 -0.156416 1.642808 O -4.025690 0.452078 0.735602 C 0.568624 -2.608973 0.225769 H 0.275413 -3.657518 0.493883 H 0.816428 -2.729339 -0.848997 N 0.016509 -0.779021 2.518092 H -0.142253 -0.109875 3.260146 H 0.943443 -1.162050 2.371021 C -3.745687 -0.993382 -1.530194 H -3.892956 0.027778 -1.886645 H -3.396093 -1.620722 -2.349457 H -4.693555 -1.379651 -1.149877 O 1.690923 -2.350746 0.949445 O 2.602863 -1.252470 -2.123306 H 4.513971 -1.366112 -0.827210 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_143.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_143.log C 0.769636 2.179587 -0.871650 C -1.239187 1.958430 0.318409 C -1.657690 0.845684 -0.507866 C -0.778122 0.468445 -1.502099 H -1.008113 -0.364009 -2.156206 N 0.383080 1.099730 -1.711930 N -0.070667 2.580311 0.105371 O 1.872898 2.717923 -1.088249 N -1.986650 2.422415 1.328388 H -2.875436 2.002202 1.557658 H -1.633830 3.191567 1.881415 C 1.323135 0.648882 -2.747677 H 0.910912 -0.235325 -3.232171 H 1.466941 1.442575 -3.483414 H 2.283051 0.406539 -2.291014 C -2.875316 0.040381 -0.374777 O -3.720624 0.458045 0.593357 C 1.830235 -0.134261 1.747444 C -0.109278 -1.398418 1.427269 C 0.401957 -1.981942 0.217299 C 1.657160 -1.588375 -0.150168 H 2.126591 -1.962005 -1.051850 N 2.380786 -0.708370 0.588150 N 0.598903 -0.528549 2.154008 O 2.505367 0.717324 2.371171 C -0.401377 -2.939840 -0.624073 H -0.725261 -3.830976 -0.044892 H -1.386706 -2.483104 -0.894875 N -1.332204 -1.734376 1.897086 H -1.712642 -1.183365 2.655703 H -1.998735 -2.221840 1.315084 C 3.706879 -0.257168 0.148148 H 3.682532 0.813235 -0.065137 H 4.441630 -0.450702 0.931943 H 3.981580 -0.807440 -0.751240 O 0.148842 -3.344365 -1.806617 O -3.137001 -0.941827 -1.070057 H -4.489285 -0.140714 0.623088 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_123.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_123.log C -3.322924 -0.585575 -0.440089 C -1.284288 -1.743755 -0.467847 C -0.852735 -1.102527 0.755292 C -1.737105 -0.200776 1.308004 H -1.477445 0.344310 2.207627 N -2.937496 0.053410 0.768712 N -2.482699 -1.477400 -1.005141 O -4.433435 -0.291418 -0.926528 N -0.528897 -2.644770 -1.111646 H 0.424107 -2.815536 -0.822974 H -0.862871 -3.009153 -1.993906 C -3.829902 1.078513 1.327914 H -3.956939 1.886549 0.604926 H -4.803331 0.637102 1.546555 H -3.388218 1.468324 2.243861 C 0.450403 -1.238818 1.420489 O 1.316806 -2.053647 0.790910 C 0.255267 1.534215 -1.303240 C 2.210406 0.251908 -1.325668 C 2.626131 0.762419 -0.047568 C 1.786731 1.669250 0.534187 H 2.004952 2.104439 1.503207 N 0.636654 2.075124 -0.061846 N 1.078427 0.649969 -1.916819 O -0.830060 1.905934 -1.806686 C 3.872553 0.310525 0.659612 H 4.780596 0.389200 0.027571 H 4.112746 0.974408 1.512445 N 2.971269 -0.637924 -1.994619 H 2.611435 -1.039223 -2.850327 H 3.771501 -1.079037 -1.565573 C -0.263138 3.034826 0.590101 H 0.148180 3.293270 1.565191 H -0.350532 3.936411 -0.020242 H -1.254468 2.597048 0.716205 O 3.862979 -0.987222 1.161526 O 0.755746 -0.644693 2.455704 H 2.234793 -1.869837 1.108420 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_146.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_146.log C 3.091739 -0.363033 0.176799 C 1.254433 -1.143784 1.408943 C 0.560223 -1.540208 0.203048 C 1.214306 -1.284271 -0.982995 H 0.748508 -1.521630 -1.931955 N 2.433511 -0.731585 -1.027698 N 2.477257 -0.596298 1.355506 O 4.217847 0.165575 0.085732 N 0.730043 -1.319983 2.629199 H -0.206356 -1.678873 2.747450 H 1.251461 -0.998271 3.433399 C 3.071137 -0.387107 -2.306716 H 4.021540 -0.915187 -2.399990 H 2.405012 -0.679488 -3.117518 H 3.252629 0.688010 -2.345270 C -0.777944 -2.134145 0.091105 O -1.462802 -2.189859 1.252939 C -0.296598 2.163907 0.916666 C -2.286259 0.993380 0.542565 C -1.982016 0.808738 -0.851466 C -0.801004 1.352797 -1.280361 H -0.476353 1.265916 -2.311817 N 0.024301 2.031151 -0.448664 N -1.463226 1.649067 1.370377 O 0.512340 2.767583 1.658366 C -2.873423 0.117440 -1.848637 H -3.491004 0.890516 -2.377101 H -2.279326 -0.301371 -2.683417 N -3.439285 0.522128 1.054768 H -3.978222 -0.144185 0.514703 H -3.586750 0.589718 2.053242 C 1.295232 2.590317 -0.926514 H 2.125447 2.176575 -0.353316 H 1.411519 2.340039 -1.980140 H 1.289064 3.675639 -0.804761 O -3.792213 -0.787722 -1.401182 O -1.262530 -2.548580 -0.960500 H -2.345478 -2.568920 1.084611 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_142.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_142.log C 3.483333 0.962949 0.074458 C 2.808330 -1.276308 0.188985 C 1.573722 -0.987201 -0.503559 C 1.360427 0.333084 -0.839905 H 0.450972 0.651279 -1.331769 N 2.260235 1.290428 -0.570424 N 3.709212 -0.317246 0.441716 O 4.300005 1.884200 0.276714 N 3.096797 -2.518060 0.598434 H 2.419974 -3.259584 0.465751 H 3.960768 -2.686885 1.095461 C 2.017257 2.693184 -0.936009 H 2.027169 3.314477 -0.039604 H 2.798376 3.032354 -1.618565 H 1.045547 2.762738 -1.422084 C 0.548384 -1.993403 -0.780955 O -0.481990 -1.528951 -1.508431 C -1.427948 1.904607 0.796068 C -1.692264 -0.388489 1.159645 C -2.830715 -0.455154 0.285134 C -3.190306 0.717989 -0.313901 H -4.028487 0.771554 -1.000197 N -2.519047 1.877515 -0.090811 N -1.054481 0.757293 1.414028 O -0.840207 2.993695 0.987505 C -3.577002 -1.726517 -0.006415 H -3.873888 -2.271989 0.913010 H -4.551122 -1.519586 -0.490220 N -1.241502 -1.496043 1.792699 H -1.514293 -2.414068 1.469530 H -0.338695 -1.435478 2.246858 C -2.916714 3.130221 -0.745673 H -3.202075 3.867601 0.007304 H -2.083190 3.522865 -1.331108 H -3.762920 2.930651 -1.402336 O -2.921416 -2.657256 -0.806574 O 0.595488 -3.164660 -0.388741 H -1.260698 -2.129134 -1.412559 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_136.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_136.log C -2.887645 -0.853999 0.448450 C -0.839980 -1.985266 0.569121 C -0.401818 -1.435451 -0.701603 C -1.292391 -0.582367 -1.318330 H -1.077318 -0.088422 -2.258091 N -2.496002 -0.298886 -0.799555 N -2.038574 -1.686727 1.086312 O -4.008354 -0.544684 0.896872 N -0.066925 -2.819967 1.272241 H -0.402680 -3.165964 2.161233 H 0.865475 -3.040370 0.943963 C -3.415066 0.636557 -1.464701 H -3.650882 1.460650 -0.790887 H -2.934036 1.022198 -2.362359 H -4.336106 0.115934 -1.733787 C 0.910035 -1.750812 -1.283256 O 1.256576 -1.247651 -2.491347 C 0.020052 2.408694 -0.246606 C 2.100560 1.343412 -0.338420 C 1.883300 0.683088 0.921904 C 0.697899 0.971847 1.548603 H 0.441669 0.526735 2.504457 N -0.210039 1.820819 1.017233 N 1.189221 2.163762 -0.880300 O -0.869461 3.150008 -0.722514 C 2.835650 -0.272796 1.592039 H 3.108346 0.130575 2.598315 H 2.288421 -1.195530 1.893304 N 3.250842 1.157417 -1.006828 H 3.927113 0.490905 -0.650531 H 3.375097 1.591531 -1.911345 C -1.463672 2.131451 1.716773 H -2.315418 1.918832 1.071830 H -1.522837 1.521903 2.617397 H -1.480972 3.190090 1.985973 O 3.987399 -0.624813 0.964630 O 1.740102 -2.472272 -0.729291 H 0.582835 -0.684857 -2.903841 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_13.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_13.log C -2.680952 0.980005 0.605299 C -0.533540 1.912740 0.541041 C -0.294908 1.404883 -0.799405 C -1.320618 0.656633 -1.341685 H -1.252911 0.181096 -2.313505 N -2.479398 0.450669 -0.698367 N -1.693987 1.701580 1.175197 O -3.772039 0.752592 1.163216 N 0.391897 2.623972 1.193736 H 1.309689 2.747165 0.784139 H 0.204039 2.912713 2.144294 C -3.536887 -0.393506 -1.274032 H -3.204490 -0.766732 -2.241514 H -3.740141 -1.231480 -0.606380 H -4.447514 0.195454 -1.396158 C 0.969624 1.646530 -1.508977 O 1.133846 1.222264 -2.784003 C -0.097297 -2.352518 -0.352487 C 2.006914 -1.348177 -0.520133 C 1.904111 -0.778686 0.794317 C 0.757363 -1.061801 1.478693 H 0.582347 -0.674084 2.474888 N -0.222063 -1.839837 0.950946 N 1.038567 -2.103978 -1.048558 O -1.039821 -3.032838 -0.821304 C 2.978780 0.102327 1.375837 H 3.965471 -0.412086 1.388326 H 3.186765 0.964342 0.700736 N 3.116530 -1.159252 -1.269339 H 3.083697 -1.438624 -2.241141 H 3.790428 -0.447977 -1.023512 C -1.441656 -2.142134 1.710695 H -2.321398 -1.900539 1.115567 H -1.467211 -3.205266 1.962721 H -1.442665 -1.547542 2.623246 O 2.760610 0.617472 2.622918 O 1.926196 2.235846 -1.003386 H 0.357151 0.790994 -3.171524 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_151.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_151.log C 2.197637 -1.103454 1.300813 C 0.314508 0.213363 1.744253 C 0.787648 1.274023 0.873347 C 1.973279 1.020007 0.213879 H 2.394843 1.703504 -0.513835 N 2.673531 -0.107434 0.407672 N 1.043715 -0.885705 1.965876 O 2.874621 -2.142255 1.431264 N -0.861641 0.302999 2.380163 H -1.507405 1.039273 2.121770 H -1.204953 -0.516077 2.864869 C 3.866747 -0.410281 -0.395293 H 3.661284 -1.262908 -1.046320 H 4.116007 0.462303 -0.997505 H 4.700044 -0.652297 0.265236 C 0.001220 2.489571 0.622401 O 0.570623 3.542948 -0.012462 C -2.394432 -1.554798 0.048877 C -0.447494 -1.424553 -1.238901 C -0.771851 -0.099788 -1.697759 C -1.941174 0.427782 -1.217255 H -2.263912 1.427552 -1.484995 N -2.750626 -0.258309 -0.377342 N -1.261168 -2.115456 -0.432809 O -3.147241 -2.139761 0.860732 C 0.064776 0.724895 -2.637377 H -0.347507 0.620472 -3.675383 H -0.094545 1.806375 -2.452103 N 0.696816 -2.021274 -1.630798 H 1.419748 -1.446406 -2.048839 H 0.965977 -2.879399 -1.166283 C -3.921046 0.381246 0.236618 H -4.805965 -0.237008 0.079544 H -3.754305 0.500548 1.310009 H -4.069532 1.358838 -0.221107 O 1.393024 0.448419 -2.758241 O -1.179592 2.610753 0.947503 H 1.535442 3.482557 -0.096366 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_106.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_106.log C -0.245679 2.364732 -0.111916 C 1.846754 1.416039 -0.566090 C 1.814501 0.636857 0.658555 C 0.711412 0.834721 1.462652 H 0.589929 0.337425 2.417380 N -0.269982 1.687031 1.137101 N 0.834690 2.223048 -0.909298 O -1.222754 3.080331 -0.403050 N 2.888115 1.356584 -1.402886 H 2.858664 1.890894 -2.260825 H 3.684085 0.772462 -1.180119 C -1.427069 1.894083 2.020310 H -1.312627 1.258111 2.897193 H -1.469605 2.941269 2.325366 H -2.345833 1.636457 1.494501 C 2.888220 -0.293879 1.026852 O 2.701233 -1.177047 2.038703 C -2.706451 -0.991875 0.487297 C -0.655599 -2.094972 0.281048 C -0.395979 -1.496462 -0.997831 C -1.341265 -0.621265 -1.448234 H -1.227813 -0.099752 -2.390609 N -2.476851 -0.364150 -0.748481 N -1.774315 -1.849396 0.971227 O -3.769888 -0.736321 1.100059 C 0.839971 -1.809346 -1.801833 H 1.771185 -1.643465 -1.217759 H 0.910678 -2.900927 -2.013709 N 0.221684 -2.968926 0.825678 H 0.071187 -3.255265 1.784547 H 1.164171 -3.048108 0.470915 C -3.459807 0.613196 -1.233550 H -3.598466 1.400290 -0.491160 H -3.090469 1.048856 -2.161076 H -4.417925 0.121393 -1.415399 O 0.989191 -1.159603 -2.996282 O 3.984539 -0.319069 0.465850 H 1.776835 -1.266276 2.321579 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_165.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_165.log C 4.667354 -1.114934 -0.122686 C 2.352286 -0.855048 0.157408 C 2.450397 0.581694 0.007078 C 3.717359 1.079686 -0.201515 H 3.880023 2.143868 -0.323008 N 4.800619 0.290098 -0.267565 N 3.439791 -1.637687 0.083637 O 5.703595 -1.808275 -0.189314 N 1.183775 -1.473204 0.378485 H 0.322836 -0.948973 0.449353 H 1.169516 -2.478578 0.483225 C 6.143715 0.845984 -0.486547 H 6.062328 1.928237 -0.580439 H 6.787910 0.596674 0.358443 H 6.572371 0.428556 -1.399152 C 1.344966 1.557908 0.045114 O 0.144195 1.020953 0.248273 C -3.868198 -1.664295 -0.545508 C -4.256963 0.640233 -0.480963 C -3.276874 0.822824 0.568871 C -2.584660 -0.312107 0.963710 H -1.803539 -0.257460 1.713753 N -2.859607 -1.518075 0.456581 N -4.533485 -0.569379 -0.977135 O -4.084133 -2.809169 -0.977994 C -2.875597 2.164081 1.120484 H -3.705459 2.876118 1.187478 H -2.390109 2.064987 2.098274 N -4.946140 1.681713 -0.962244 H -4.734373 2.632409 -0.694612 H -5.601602 1.530436 -1.718268 C -2.150599 -2.722856 0.912228 H -1.631895 -3.181221 0.068825 H -1.434704 -2.436060 1.680838 H -2.869633 -3.433603 1.322621 O -1.972074 2.481218 0.087904 O 1.510186 2.774513 -0.101941 H -0.611603 1.707407 0.208882 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_159.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_159.log C -5.121984 -0.768932 0.269002 C -3.596241 0.948871 0.718866 C -2.611686 0.367902 -0.168121 C -2.975813 -0.803673 -0.797573 H -2.302849 -1.310778 -1.477496 N -4.174632 -1.373651 -0.602287 N -4.792278 0.375019 0.906113 O -6.227404 -1.330448 0.404228 N -3.347835 2.081982 1.386079 H -4.058787 2.459680 1.997407 H -2.458993 2.552225 1.266090 C -4.554816 -2.621799 -1.281269 H -3.718283 -2.956967 -1.893598 H -4.797233 -3.383167 -0.538341 H -5.427649 -2.444193 -1.911742 C -1.296733 0.962862 -0.406427 O -0.505829 0.263099 -1.233684 C 4.281656 -1.353275 0.953302 C 2.660711 0.332590 0.867014 C 3.249453 0.912085 -0.309413 C 4.363940 0.286386 -0.791182 H 4.886664 0.650023 -1.669368 N 4.886415 -0.816202 -0.196557 N 3.175360 -0.753673 1.457227 O 4.791612 -2.374293 1.471984 C 2.729068 2.143600 -0.992988 H 2.484096 2.957123 -0.275145 H 3.494057 2.603392 -1.641954 N 1.577087 0.892903 1.444358 H 0.988798 1.543966 0.936940 H 1.139977 0.388784 2.205249 C 6.095045 -1.463360 -0.722126 H 5.876431 -2.498127 -0.992586 H 6.425715 -0.916673 -1.604615 H 6.881643 -1.450486 0.035027 O 1.563483 1.984151 -1.733762 O -0.916182 2.023916 0.108618 H 0.336554 0.769593 -1.373987 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_104.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_104.log C 5.700366 0.494364 -0.389199 C 3.571005 1.346157 0.085148 C 3.021804 0.016106 0.234092 C 3.898866 -1.028851 0.033960 H 3.576197 -2.059448 0.111924 N 5.189194 -0.827080 -0.272469 N 4.864129 1.539043 -0.207371 O 6.910689 0.627771 -0.660300 N 2.807636 2.435517 0.233842 H 1.824522 2.336477 0.454694 H 3.226951 3.348859 0.123292 C 6.106942 -1.951364 -0.507863 H 6.517501 -1.882985 -1.516565 H 6.922717 -1.918286 0.216234 H 5.553582 -2.883048 -0.397326 C 1.618763 -0.245674 0.560030 O 1.312057 -1.543743 0.689804 C -5.547029 0.903694 -0.204890 C -3.220831 0.762833 0.011370 C -3.245260 -0.670227 -0.123917 C -4.475356 -1.238531 -0.289512 H -4.598114 -2.310402 -0.399650 N -5.611406 -0.495873 -0.332442 N -4.340479 1.496583 -0.037440 O -6.617898 1.553839 -0.246771 C -1.993992 -1.495738 -0.104592 H -2.215001 -2.552780 -0.367092 H -1.259305 -1.180854 -0.866926 N -2.058211 1.419005 0.176988 H -1.170139 0.948225 0.317087 H -2.085326 2.421926 0.302638 C -6.926839 -1.126729 -0.499661 H -7.409777 -0.748546 -1.402779 H -6.788183 -2.204111 -0.583300 H -7.559007 -0.904606 0.362398 O -1.361352 -1.575788 1.132705 O 0.770935 0.644972 0.709013 H 0.341247 -1.633426 0.892213 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_173.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_173.log C 2.909399 1.918196 -0.658430 C 2.520718 -0.301382 -1.295146 C 2.674859 -0.766363 0.066579 C 2.957165 0.199305 1.011426 H 3.085357 -0.052185 2.056620 N 3.088666 1.493747 0.687722 N 2.649258 0.994571 -1.608677 O 3.009876 3.137204 -0.900155 N 2.243391 -1.150227 -2.291876 H 2.116984 -2.135281 -2.094525 H 2.126471 -0.788755 -3.228793 C 3.373457 2.513810 1.707118 H 3.482858 2.022176 2.673024 H 4.295675 3.037974 1.451327 H 2.551230 3.230431 1.747386 C 2.514566 -2.166790 0.454063 O 2.662726 -2.389123 1.780077 C -4.197540 1.248502 0.050618 C -1.899532 0.824037 0.135514 C -2.102910 -0.598609 0.086238 C -3.402377 -1.012987 0.026151 H -3.658177 -2.065104 -0.009502 N -4.439657 -0.135912 0.011603 N -2.919154 1.690782 0.112313 O -5.180592 2.027009 0.028326 C -0.960248 -1.581544 0.107816 H -0.235724 -1.379474 -0.714023 H -0.315364 -1.430919 1.002995 N -0.658968 1.343770 0.223809 H -0.537401 2.347005 0.195687 H 0.169099 0.771138 0.177145 C -5.832410 -0.600913 -0.032521 H -6.323111 -0.224930 -0.932462 H -5.838620 -1.690630 -0.039868 H -6.370119 -0.236951 0.845225 O -1.274058 -2.910196 0.046382 O 2.261604 -3.086475 -0.327331 H 2.538762 -3.340530 1.950562 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_164.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_164.log C -2.769478 -1.232665 1.073804 C -1.209836 0.510823 1.200988 C -1.842486 1.216246 0.107891 C -2.947831 0.607011 -0.449626 H -3.482854 1.053917 -1.277736 N -3.418035 -0.564636 -0.000655 N -1.693859 -0.655248 1.649194 O -3.232336 -2.331098 1.440840 N -0.125423 0.998267 1.819460 H 0.389320 1.772828 1.415688 H 0.344956 0.401081 2.487010 C -4.585478 -1.208797 -0.620444 H -4.295519 -2.180277 -1.024303 H -5.367918 -1.348138 0.127434 H -4.949652 -0.567416 -1.422366 C -1.343358 2.481679 -0.427589 O -2.085675 2.977291 -1.445578 C 1.966963 -2.209786 -0.580868 C 3.525689 -0.614348 0.120706 C 2.726225 0.465593 -0.404109 C 1.509177 0.114267 -0.945253 H 0.824765 0.864787 -1.321706 N 1.128772 -1.170048 -1.062638 N 3.146595 -1.891399 0.000797 O 1.571805 -3.384994 -0.714529 C 3.094871 1.923252 -0.263685 H 4.169609 2.098629 -0.407618 H 2.521741 2.536570 -0.970184 N 4.701081 -0.370146 0.720478 H 5.220540 -1.142763 1.115506 H 4.993534 0.569552 0.946792 C -0.166969 -1.538296 -1.651136 H -0.757077 -2.087153 -0.916036 H -0.690829 -0.630001 -1.944519 H -0.005341 -2.171976 -2.524835 O 2.691574 2.107207 1.066459 O -0.339924 3.069444 -0.020877 H -1.677681 3.810153 -1.744160 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_127.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_127.log C -4.047744 1.240853 -0.659036 C -2.767667 -0.655649 -1.152776 C -2.450001 -0.860628 0.244040 C -2.976945 0.057517 1.130432 H -2.779576 -0.003686 2.193305 N -3.749185 1.073416 0.722449 N -3.544841 0.359814 -1.549582 O -4.765796 2.206549 -0.983749 N -2.307139 -1.482897 -2.099143 H -1.661143 -2.221732 -1.849913 H -2.518006 -1.286845 -3.068537 C -4.285603 2.060435 1.671054 H -3.956683 1.793002 2.674286 H -3.916039 3.054036 1.412363 H -5.375766 2.058173 1.626021 C -1.574620 -1.931165 0.714845 O -1.482878 -2.023219 2.056936 C 4.842071 0.084017 0.047097 C 2.768159 -0.976820 -0.178526 C 2.097440 0.284074 -0.385591 C 2.872841 1.414070 -0.262288 H 2.442009 2.405620 -0.347365 N 4.202383 1.345035 -0.057659 N 4.093929 -1.042818 -0.003638 O 6.081795 0.069940 0.194127 C 0.610168 0.418102 -0.598523 H 0.367028 1.357373 -1.110777 H 0.204693 -0.425003 -1.171553 N 2.086448 -2.132576 -0.189115 H 1.073998 -2.168418 -0.186928 H 2.589201 -2.990264 -0.003249 C 5.026995 2.556960 0.048106 H 5.765850 2.573625 -0.755077 H 4.378705 3.429268 -0.027366 H 5.544532 2.563494 1.008910 O 0.194547 0.404166 0.740690 O -0.961355 -2.707025 -0.026158 H -0.851041 -2.732348 2.274926 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_139.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_139.log C -1.631039 2.445506 -0.491345 C -3.324553 0.971722 0.192145 C -2.514962 -0.180731 -0.140405 C -1.275878 0.087828 -0.687013 H -0.623415 -0.716784 -1.003851 N -0.829194 1.336042 -0.873185 N -2.860375 2.217650 0.017372 O -1.158841 3.588192 -0.653488 N -4.561269 0.860622 0.695880 H -5.082521 1.703495 0.896074 H -4.995893 -0.041597 0.824811 C 0.499612 1.595921 -1.447446 H 1.108927 2.145394 -0.728211 H 0.970007 0.641842 -1.679361 H 0.394840 2.188785 -2.357420 C -2.845614 -1.593969 0.069292 O -4.122898 -1.819639 0.447062 C 3.040814 0.818531 1.084712 C 1.473068 -0.916182 1.054677 C 2.112443 -1.549606 -0.064778 C 3.220788 -0.918029 -0.553330 H 3.774409 -1.313086 -1.398345 N 3.697295 0.230083 -0.008951 N 1.946817 0.207759 1.603158 O 3.495971 1.891061 1.547209 C 1.609867 -2.808790 -0.716838 H 2.430449 -3.335773 -1.240901 H 1.260330 -3.562213 0.015158 N 0.370989 -1.461946 1.623702 H -0.124858 -0.882750 2.290105 H -0.208067 -2.104266 1.093915 C 4.876111 0.904084 -0.567865 H 4.603072 1.902643 -0.915054 H 5.652624 0.989978 0.194797 H 5.248043 0.314408 -1.405175 O 0.587597 -2.641772 -1.643603 O -2.046145 -2.520908 -0.069689 H -4.247208 -2.774709 0.596872 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_117.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_117.log C -3.928326 -1.276924 0.247120 C -1.726676 -0.492171 0.382202 C -2.138058 0.856807 0.057900 C -3.485709 1.042792 -0.168433 H -3.889700 2.014229 -0.423782 N -4.365361 0.033336 -0.090768 N -2.613718 -1.492631 0.466768 O -4.790848 -2.174117 0.323918 N -0.442790 -0.786598 0.615024 H 0.264681 -0.066982 0.531607 H -0.179564 -1.742085 0.816942 C -5.797297 0.244992 -0.351249 H -6.112452 -0.373493 -1.193342 H -6.376872 -0.026774 0.532352 H -5.955115 1.296865 -0.586912 C -1.202698 1.976166 -0.041583 O -1.790948 3.156674 -0.345884 C 2.780346 -2.003862 0.404346 C 3.184889 0.242373 0.916636 C 3.026422 0.644009 -0.456395 C 2.751975 -0.364882 -1.343354 H 2.606343 -0.163663 -2.399568 N 2.648396 -1.656869 -0.958149 N 3.070248 -1.036514 1.303174 O 2.625304 -3.204954 0.723642 C 3.111347 2.054370 -0.979222 H 3.881539 2.101866 -1.787083 H 2.192995 2.285319 -1.568014 N 3.453068 1.159506 1.860181 H 3.518089 2.136726 1.596659 H 3.540772 0.870129 2.825153 C 2.326475 -2.716933 -1.922042 H 1.366103 -3.169600 -1.666488 H 2.273512 -2.280391 -2.918790 H 3.101132 -3.485356 -1.897659 O 3.341881 3.079306 -0.117903 O 0.014984 1.890566 0.126914 H -1.099484 3.841384 -0.395731 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_152.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_152.log C 2.888204 1.998073 0.108699 C 2.367120 0.026354 1.255169 C 2.662892 -0.782531 0.092797 C 3.061685 -0.098496 -1.038434 H 3.295423 -0.617138 -1.959648 N 3.181991 1.234757 -1.055396 N 2.494447 1.357876 1.230899 O 3.012929 3.235950 0.036341 N 1.951026 -0.529040 2.401629 H 1.841040 -1.533696 2.466244 H 1.766327 0.066493 3.198240 C 3.603037 1.951834 -2.268444 H 2.825077 2.656415 -2.565931 H 4.526428 2.498306 -2.069420 H 3.767386 1.225634 -3.063617 C 2.522369 -2.237073 0.073613 O 2.803430 -2.800998 -1.122456 C -4.513302 0.665675 0.271379 C -2.340589 0.297792 1.056628 C -2.045004 -0.591620 -0.040601 C -3.040183 -0.756171 -0.975636 H -2.894534 -1.378385 -1.851761 N -4.247994 -0.174482 -0.839083 N -3.540552 0.874955 1.189058 O -5.646160 1.183875 0.355149 C -0.694121 -1.222974 -0.266234 H -0.204895 -1.497468 0.676781 H -0.778483 -2.113730 -0.901421 N -1.423956 0.553655 2.002583 H -0.477876 0.204620 1.944585 H -1.655548 1.187718 2.755644 C -5.331382 -0.425289 -1.799291 H -6.166991 -0.910222 -1.290933 H -5.669658 0.519041 -2.228592 H -4.952777 -1.074485 -2.587636 O -0.050422 -0.155033 -0.909689 O 2.173658 -2.919520 1.040181 H 2.682507 -3.764780 -1.044446 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_110.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_110.log C -3.023934 1.810454 0.654774 C -2.716469 -0.451967 1.170752 C -2.585768 -0.799377 -0.228116 C -2.703699 0.239884 -1.127132 H -2.610950 0.078006 -2.193601 N -2.936608 1.499772 -0.730337 N -2.932044 0.811681 1.559162 O -3.187463 3.005303 0.971466 N -2.633345 -1.383631 2.128377 H -2.684306 -1.099527 3.097341 H -2.411180 -2.340077 1.880482 C -3.002298 2.607908 -1.694751 H -2.930070 2.199458 -2.702097 H -3.945982 3.142305 -1.578456 H -2.173970 3.296081 -1.515004 C -2.303864 -2.157980 -0.690353 O -2.243769 -2.278930 -2.034881 C 4.206342 1.142555 -0.135073 C 1.905716 0.842789 0.162567 C 2.076641 -0.566353 0.430136 C 3.363328 -1.052222 0.334303 H 3.575724 -2.106400 0.473950 N 4.410191 -0.246358 0.084939 N 2.950140 1.642749 -0.081519 O 5.208433 1.844618 -0.376065 C 0.935629 -1.532608 0.633044 H 1.256625 -2.412022 1.205092 H 0.075369 -1.069038 1.130463 N 0.687968 1.403053 0.177728 H 0.588927 2.385710 -0.039402 H -0.149785 0.857239 0.311821 C 5.781314 -0.769052 0.006431 H 6.185980 -0.585352 -0.990484 H 6.408580 -0.268890 0.746084 H 5.759589 -1.840151 0.203897 O 0.692769 -1.818057 -0.718137 O -2.137044 -3.128923 0.051707 H -2.029708 -3.204479 -2.250756 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_144.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_144.log C -3.304424 1.643582 -0.941291 C -2.791054 -0.629655 -1.165440 C -2.586129 -0.770459 0.260920 C -2.776926 0.366990 1.018445 H -2.639218 0.361551 2.092423 N -3.131026 1.536364 0.466711 N -3.135697 0.545060 -1.708447 O -3.609357 2.760382 -1.403728 N -2.649967 -1.670695 -1.993895 H -2.354271 -2.568567 -1.630973 H -2.788932 -1.531290 -2.985802 C -3.309797 2.747422 1.280365 H -2.593777 3.508513 0.965670 H -4.322798 3.130973 1.149633 H -3.143308 2.494238 2.326616 C -2.171279 -2.024635 0.889011 O -2.042189 -1.949336 2.232288 C 4.249305 1.227182 0.198265 C 1.969583 0.728640 0.340532 C 2.160253 -0.544436 -0.310855 C 3.460713 -0.891800 -0.601314 H 3.702824 -1.851702 -1.044135 N 4.486036 -0.049399 -0.376207 N 2.987647 1.569796 0.549584 O 5.228001 1.982422 0.362881 C 1.044733 -1.529476 -0.556287 H 0.100239 -1.025643 -0.795996 H 1.303486 -2.227540 -1.361955 N 0.746618 1.122517 0.727057 H -0.042701 0.492919 0.702430 H 0.642139 2.001755 1.215955 C 5.867411 -0.411855 -0.723086 H 6.257776 0.285786 -1.466091 H 6.491336 -0.370933 0.171311 H 5.871163 -1.423319 -1.127217 O 1.033498 -2.133108 0.709487 O -1.952261 -3.073373 0.278809 H -1.745109 -2.817145 2.561028 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_155.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_155.log C -3.225979 1.813848 -0.876318 C -3.035965 -0.512392 -1.070988 C -2.467289 -0.622168 0.254141 C -2.315764 0.558314 0.950725 H -1.910017 0.577355 1.953999 N -2.669832 1.742325 0.429842 N -3.389048 0.674352 -1.582647 O -3.543322 2.938754 -1.311418 N -3.235181 -1.593449 -1.834191 H -3.629122 -1.478042 -2.758180 H -2.973178 -2.510088 -1.493735 C -2.506715 2.992866 1.185970 H -2.038649 2.765010 2.142941 H -1.875744 3.681192 0.621819 H -3.483277 3.452063 1.349904 C -2.038380 -1.892243 0.834735 O -1.457862 -1.769218 2.051978 C 3.940101 1.212270 0.162332 C 2.068679 0.092033 1.009622 C 2.307492 -1.047831 0.156042 C 3.359534 -0.936108 -0.727876 H 3.579305 -1.723237 -1.440586 N 4.173404 0.134223 -0.732472 N 2.883330 1.154012 1.004336 O 4.726493 2.179790 0.125691 C 1.395489 -2.247118 0.069291 H 1.938405 -3.133880 -0.280813 H 0.906232 -2.470725 1.026253 N 1.037399 0.107988 1.866175 H 0.862564 0.948104 2.401817 H 0.315262 -0.601162 1.857900 C 5.301452 0.237102 -1.669691 H 5.167324 1.113569 -2.305992 H 6.235569 0.335570 -1.114504 H 5.328755 -0.663450 -2.282125 O 0.504507 -1.738099 -0.886135 O -2.170893 -2.994275 0.299793 H -1.191247 -2.655485 2.356809 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_162.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_162.log C -0.068215 2.438114 0.249894 C -1.963314 1.126555 0.637403 C -1.824635 0.461855 -0.632975 C -0.680150 0.762618 -1.344913 H -0.460140 0.269077 -2.284133 N 0.184405 1.700013 -0.935235 N -1.134291 2.094856 1.015548 O 0.712085 3.360128 0.546395 N -2.973553 0.800633 1.490234 H -3.256616 -0.173192 1.527648 H -2.936373 1.255086 2.396012 C 1.407204 1.999378 -1.695240 H 1.336890 2.999193 -2.128197 H 2.266701 1.959639 -1.026275 H 1.515708 1.258249 -2.485289 C -2.790358 -0.447383 -1.280211 O -4.088614 -0.402081 -0.896955 C 2.956776 -0.280328 0.563174 C 0.933841 -0.935122 1.533192 C 0.577707 -1.730340 0.387733 C 1.478680 -1.731505 -0.642715 H 1.294271 -2.286006 -1.556688 N 2.644225 -1.043676 -0.580011 N 2.087475 -0.260910 1.600710 O 4.036918 0.353336 0.573735 C -0.667748 -2.565374 0.281331 H -0.886888 -2.814412 -0.773250 H -0.461643 -3.575828 0.723607 N 0.110531 -0.877192 2.598400 H -0.852321 -1.170057 2.483413 H 0.338192 -0.233134 3.344830 C 3.557947 -0.990268 -1.727978 H 3.664398 0.041252 -2.068909 H 4.539277 -1.373279 -1.441488 H 3.146067 -1.601785 -2.529919 O -1.790677 -2.147029 0.935029 O -2.484660 -1.214714 -2.187451 H -4.265884 0.302784 -0.247073 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_163.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_163.log C -3.495989 -1.825945 -0.211749 C -2.364545 0.011212 -1.118479 C -2.725302 0.848260 0.004630 C -3.467383 0.243326 0.998669 H -3.776972 0.785258 1.883531 N -3.846580 -1.040411 0.920435 N -2.760227 -1.264453 -1.195792 O -3.886221 -3.009040 -0.241989 N -1.609075 0.478265 -2.122838 H -1.401055 -0.128435 -2.905231 H -1.284101 1.437419 -2.111220 C -4.636629 -1.677771 1.985088 H -5.587329 -2.025190 1.577549 H -4.085223 -2.529386 2.386920 H -4.817057 -0.948601 2.774011 C -2.340300 2.255421 0.108096 O -2.728632 2.847951 1.260294 C 4.478019 -1.262900 0.141882 C 2.261356 -0.822432 -0.461493 C 2.329337 0.508610 0.092152 C 3.555760 0.906781 0.576765 H 3.708590 1.909063 0.961662 N 4.605203 0.066379 0.626134 N 3.302053 -1.660342 -0.398208 O 5.471990 -2.011046 0.227926 C 1.183600 1.488858 0.054708 H 0.216791 0.983736 0.164148 H 1.287689 2.253221 0.834539 N 1.130806 -1.276962 -1.024763 H 0.358871 -0.660287 -1.240571 H 1.129214 -2.198399 -1.441988 C 5.895461 0.477843 1.197380 H 5.817131 1.511407 1.532238 H 6.144562 -0.166986 2.041759 H 6.675273 0.393495 0.438292 O 1.394541 1.992569 -1.236739 O -1.719236 2.877044 -0.756353 H -2.441481 3.778940 1.238574 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_102.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_102.log C 2.712945 -2.025603 0.389417 C 2.898142 0.116915 1.324779 C 2.803647 0.740653 0.020614 C 2.703169 -0.118560 -1.054753 H 2.623289 0.266496 -2.064301 N 2.684330 -1.449102 -0.910835 N 2.857762 -1.215865 1.459198 O 2.610197 -3.264780 0.477464 N 3.036662 0.825904 2.451971 H 3.093071 0.330974 3.331955 H 3.059991 1.835213 2.438267 C 2.486516 -2.341280 -2.062307 H 2.507452 -1.745742 -2.974082 H 3.283096 -3.085899 -2.088729 H 1.523799 -2.848165 -1.972194 C 2.778871 2.176613 -0.288927 O 2.820818 2.981864 0.794938 C -4.695583 0.175554 -0.178937 C -2.649099 0.244057 -1.307766 C -1.943059 -0.253499 -0.153628 C -2.692703 -0.446277 0.983011 H -2.234521 -0.774159 1.909496 N -4.027373 -0.260182 0.993610 N -3.974907 0.420951 -1.298215 O -5.933977 0.322444 -0.124857 C -0.447138 -0.437178 -0.110777 H -0.160657 -1.146260 0.676088 H -0.054109 -0.786509 -1.074469 N -1.994128 0.514377 -2.448473 H -0.985568 0.508425 -2.493471 H -2.505873 0.901148 -3.230362 C -4.826273 -0.497854 2.204347 H -5.353091 0.416668 2.482142 H -5.555189 -1.288685 2.018754 H -4.158364 -0.796093 3.011865 O -0.061480 0.880453 0.181707 O 2.722196 2.636016 -1.428223 H 2.801603 3.910791 0.499584 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_101.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_101.log C -3.403749 1.939153 0.272481 C -2.642960 -0.055851 1.233141 C -2.785544 -0.766948 -0.019368 C -3.236252 -0.025637 -1.091815 H -3.365443 -0.468682 -2.071297 N -3.539147 1.275536 -0.978716 N -2.955520 1.242654 1.338934 O -3.707681 3.147341 0.324061 N -2.201789 -0.672574 2.335769 H -1.883241 -1.632192 2.281811 H -2.051269 -0.128560 3.174623 C -4.026322 2.052270 -2.127851 H -5.014989 2.456659 -1.905491 H -3.339751 2.875346 -2.332541 H -4.083221 1.396142 -2.995326 C -2.452775 -2.182019 -0.177091 O -2.635289 -2.652317 -1.432290 C 4.793508 0.524325 -0.419222 C 3.204745 -1.189932 -0.491480 C 2.178145 -0.321392 0.031057 C 2.575694 0.949120 0.384763 H 1.881605 1.651859 0.832026 N 3.828618 1.386506 0.165203 N 4.446397 -0.749106 -0.720566 O 5.934848 0.983596 -0.623328 C 0.764387 -0.765476 0.312537 H 0.084323 0.094421 0.337225 H 0.403129 -1.496806 -0.422403 N 2.930521 -2.467152 -0.798537 H 2.049068 -2.892190 -0.549133 H 3.675797 -3.066774 -1.126761 C 4.234399 2.757679 0.503462 H 5.042581 2.730087 1.236709 H 4.582802 3.268787 -0.395555 H 3.375714 3.283607 0.919426 O 0.977721 -1.328331 1.579237 O -2.038328 -2.910196 0.727736 H -2.390497 -3.595247 -1.444941 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_121.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_121.log C -3.845952 -1.200495 0.131478 C -1.652247 -0.477883 0.519476 C -1.998638 0.902650 0.228989 C -3.313645 1.122931 -0.124880 H -3.691795 2.101773 -0.395556 N -4.219895 0.135795 -0.176372 N -2.564813 -1.456700 0.469129 O -4.727209 -2.080029 0.069479 N -0.407204 -0.824044 0.864351 H 0.328747 -0.129060 0.840694 H -0.188817 -1.801393 1.007178 C -5.620726 0.402667 -0.534309 H -5.732062 1.466952 -0.737794 H -5.893286 -0.173499 -1.419853 H -6.269761 0.117343 0.295304 C -1.009833 1.988411 0.285446 O -1.408342 3.280319 0.161512 C 2.240403 -1.868226 -0.946732 C 2.716959 0.416813 -1.082672 C 3.162178 0.464561 0.286471 C 3.131435 -0.725693 0.964756 H 3.442371 -0.795634 2.001999 N 2.713759 -1.875191 0.383496 N 2.283951 -0.715836 -1.652952 O 1.799776 -2.940430 -1.420620 C 3.652029 1.692670 1.008895 H 3.244910 1.715713 2.043152 H 4.744334 1.571081 1.225907 N 2.738540 1.528192 -1.837012 H 2.376009 1.493825 -2.780392 H 2.958797 2.415717 -1.399411 C 2.615833 -3.123104 1.151017 H 1.568068 -3.417455 1.250444 H 3.161408 -3.916515 0.637756 H 3.047159 -2.962037 2.138503 O 3.514704 2.914869 0.429837 O 0.195613 1.798285 0.439147 H -2.369563 3.411744 0.175115 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_124.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_124.log C -4.922936 -1.560487 -0.257010 C -2.833145 -0.652199 0.280276 C -3.334056 0.698432 0.143791 C -4.668058 0.821970 -0.184844 H -5.136394 1.791236 -0.300773 N -5.454602 -0.247180 -0.376260 N -3.623433 -1.714535 0.075881 O -5.692984 -2.518965 -0.465198 N -1.560618 -0.888478 0.619782 H -0.921666 -0.115747 0.761357 H -1.231311 -1.842180 0.686412 C -6.877317 -0.101910 -0.715718 H -7.072065 -0.559251 -1.687257 H -7.485789 -0.595655 0.043706 H -7.120417 0.959418 -0.751363 C -2.497962 1.883572 0.331349 O -3.147350 3.051956 0.122322 C 5.642732 -0.979614 -0.090819 C 3.337078 -1.042795 0.292855 C 3.172294 0.306951 -0.190591 C 4.328419 0.978421 -0.523933 H 4.305554 2.013516 -0.846100 N 5.531973 0.378227 -0.490887 N 4.531374 -1.643550 0.302997 O 6.774952 -1.502741 -0.109742 C 1.848158 1.031589 -0.221107 H 1.870926 1.860612 -0.939347 H 1.014101 0.361572 -0.463425 N 2.281589 -1.756012 0.715244 H 2.435367 -2.679506 1.097916 H 1.379299 -1.327455 0.857514 C 6.754925 1.089083 -0.888073 H 7.457780 1.100581 -0.053179 H 7.215682 0.583686 -1.738560 H 6.490845 2.109596 -1.162598 O 1.830462 1.464034 1.113372 O -1.305824 1.858162 0.644133 H -2.520726 3.782616 0.272248 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_168.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_168.log C -5.249773 0.365652 0.671451 C -3.275504 -0.869905 0.920609 C -2.767445 -0.409696 -0.359086 C -3.610178 0.414884 -1.075900 H -3.361377 0.786114 -2.063308 N -4.808001 0.795036 -0.610895 N -4.463666 -0.465213 1.387763 O -6.355938 0.776864 1.071493 N -2.569884 -1.706844 1.688405 H -1.677288 -2.058688 1.365362 H -2.951434 -1.999352 2.577983 C -5.695783 1.662059 -1.400371 H -5.229499 1.852888 -2.366362 H -6.655846 1.165063 -1.546758 H -5.854598 2.604122 -0.872921 C -1.460838 -0.821729 -0.879954 O -0.930107 -0.196542 -1.955192 C 5.441093 -0.291867 -0.205678 C 3.153892 -0.770679 -0.350108 C 2.798098 0.509557 0.201571 C 3.837723 1.331197 0.526169 H 3.672941 2.319047 0.942668 N 5.134272 0.964830 0.343713 N 4.431828 -1.133645 -0.533049 O 6.649103 -0.588076 -0.372076 C 1.378399 0.955161 0.409853 H 1.325533 2.033924 0.643792 H 0.775426 0.872580 -0.519139 N 2.206266 -1.652186 -0.715237 H 2.497382 -2.545060 -1.089975 H 1.212746 -1.496563 -0.574195 C 6.237045 1.880579 0.659550 H 6.908560 1.419177 1.386019 H 6.798970 2.115033 -0.247158 H 5.822572 2.797175 1.078059 O 0.661529 0.261125 1.375691 O -0.789994 -1.731259 -0.386018 H -1.396916 0.612519 -2.218797 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_134.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_134.log C -6.163028 -0.206176 -0.085044 C -4.109796 -1.330255 -0.125444 C -3.379503 -0.096940 0.073499 C -4.139296 1.048503 0.190974 H -3.681613 2.017770 0.345113 N -5.478518 1.022900 0.121782 N -5.447200 -1.345452 -0.197821 O -7.407366 -0.172408 -0.155720 N -3.475080 -2.502059 -0.248239 H -2.464129 -2.536652 -0.205136 H -4.016387 -3.341476 -0.404926 C -6.280823 2.247994 0.260809 H -6.968133 2.139585 1.101252 H -5.610553 3.088105 0.439178 H -6.854247 2.418494 -0.651767 C -1.920928 -0.039942 0.152804 O -1.425831 1.210621 0.304723 C 6.071546 0.788312 -0.132554 C 3.752246 1.082096 -0.163037 C 3.528019 -0.284100 0.244297 C 4.648927 -1.076535 0.363957 H 4.570237 -2.128136 0.617523 N 5.888516 -0.579883 0.202650 N 4.985839 1.575756 -0.314494 O 7.240270 1.206303 -0.252534 C 2.158719 -0.892237 0.416655 H 2.196948 -1.770128 1.073591 H 1.432071 -0.171682 0.812624 N 2.721374 1.915670 -0.369924 H 2.906834 2.861309 -0.677360 H 1.766000 1.589716 -0.374603 C 7.083752 -1.416959 0.379238 H 6.769454 -2.431961 0.619606 H 7.667910 -1.420444 -0.542529 H 7.694482 -1.016890 1.190389 O 1.918970 -1.223129 -0.925556 O -1.178252 -1.021602 0.090027 H -0.454727 1.153016 0.354923 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_161.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_161.log C 5.204622 1.461298 -0.188493 C 3.036354 0.707200 -0.650312 C 3.314217 -0.589190 -0.070649 C 4.582295 -0.766741 0.442031 H 4.882255 -1.700797 0.900179 N 5.507440 0.203686 0.401663 N 3.969759 1.667344 -0.693715 O 6.105159 2.323923 -0.211380 N 1.836371 0.995742 -1.167460 H 1.676096 1.916035 -1.554092 H 1.095374 0.306885 -1.146561 C 6.858610 -0.003089 0.943681 H 7.595814 0.125104 0.149413 H 7.053124 0.722143 1.735383 H 6.922333 -1.013510 1.345376 C 2.331015 -1.670304 -0.022467 O 2.785234 -2.800130 0.567650 C -5.933866 0.233666 0.108218 C -4.108408 -1.156045 -0.348291 C -3.180612 -0.059715 -0.208538 C -3.719393 1.147145 0.180930 H -3.090144 2.011449 0.362556 N -5.045242 1.318675 0.329430 N -5.427505 -0.978708 -0.215181 O -7.156767 0.447429 0.230993 C -1.683721 -0.200032 -0.329497 H -1.391939 -0.954890 -1.069438 H -1.219347 0.760253 -0.586117 N -3.679365 -2.390028 -0.654298 H -2.697556 -2.625437 -0.671799 H -4.353638 -3.141942 -0.710007 C -5.611335 2.618913 0.715209 H -4.793313 3.317399 0.886539 H -6.256883 2.993304 -0.081322 H -6.197066 2.505327 1.628716 O -1.415312 -0.601636 0.988156 O 1.186012 -1.596269 -0.472466 H 2.071405 -3.463486 0.553541 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_169.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_169.log C -1.441423 2.438079 -0.578766 C -3.081545 1.053686 0.355726 C -2.435266 -0.129676 -0.153561 C -1.229987 0.063149 -0.793175 H -0.651479 -0.774949 -1.166391 N -0.728053 1.289037 -1.004478 N -2.592005 2.272257 0.115967 O -0.965356 3.557130 -0.849680 N -4.202548 0.984570 1.105666 H -4.535924 1.845828 1.521030 H -4.469463 0.124695 1.566342 C 0.575441 1.479496 -1.656082 H 1.230819 2.048013 -0.994466 H 1.009700 0.501648 -1.856247 H 0.445427 2.028151 -2.590484 C -2.913096 -1.518811 -0.026938 O -4.247505 -1.753832 -0.018418 C 2.935412 0.808875 1.074185 C 1.349568 -0.909979 1.102718 C 1.998906 -1.603356 0.025571 C 3.121581 -1.007309 -0.474736 H 3.685183 -1.448883 -1.289294 N 3.602757 0.160659 0.021427 N 1.829547 0.232287 1.605910 O 3.390459 1.900749 1.489196 C 1.500369 -2.895301 -0.562035 H 2.324568 -3.450232 -1.050184 H 1.145148 -3.607599 0.208054 N 0.232736 -1.417352 1.680053 H -0.364696 -2.045117 1.150693 H -0.260672 -0.795904 2.309562 C 4.784722 0.805895 -0.564523 H 4.509017 1.779635 -0.974984 H 5.551554 0.944188 0.200123 H 5.170200 0.168371 -1.359777 O 0.483693 -2.781116 -1.502069 O -2.161451 -2.484773 0.063046 H -4.773241 -0.981784 -0.292707 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_103.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_103.log C 2.708603 1.619392 1.114710 C 2.835301 -0.715607 1.040316 C 2.718974 -0.714556 -0.397645 C 2.633984 0.511562 -1.010534 H 2.546574 0.600846 -2.087184 N 2.616811 1.654276 -0.300771 N 2.852976 0.425258 1.735974 O 2.659982 2.702449 1.730358 N 2.972540 -1.860794 1.727656 H 2.925481 -2.764641 1.278977 H 3.025164 -1.823365 2.736887 C 2.382415 2.950200 -0.953330 H 1.443772 3.377654 -0.594631 H 3.200570 3.633573 -0.721088 H 2.327549 2.790968 -2.029505 C 2.693602 -1.937149 -1.241214 O 1.806305 -2.890902 -0.888553 C -4.528690 0.405532 -0.377392 C -2.279781 1.021906 -0.541173 C -1.884168 -0.010041 0.385650 C -2.877222 -0.854128 0.822497 H -2.661618 -1.685882 1.483956 N -4.166461 -0.667438 0.476633 N -3.560930 1.212511 -0.873454 O -5.738675 0.555652 -0.644253 C -0.451943 -0.248934 0.779966 H 0.097192 0.697519 0.867830 H -0.376614 -0.794007 1.728493 N -1.366637 1.845151 -1.081870 H -0.373871 1.707346 -0.953785 H -1.668819 2.547733 -1.743717 C -5.235320 -1.521850 1.012383 H -5.792622 -1.971035 0.188889 H -4.783560 -2.304176 1.621270 H -5.914422 -0.923445 1.622690 O -0.005710 -0.997595 -0.318599 O 3.430776 -2.110058 -2.202303 H 1.051191 -2.466160 -0.406865 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_177.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_177.log C 4.149837 -1.784437 -0.403613 C 2.144001 -0.572250 -0.468571 C 2.793506 0.615979 0.048401 C 4.142740 0.503166 0.308348 H 4.716778 1.320283 0.731410 N 4.821366 -0.634834 0.091354 N 2.829287 -1.705341 -0.673325 O 4.819414 -2.823300 -0.570182 N 0.845556 -0.584513 -0.788302 H 0.261290 0.240477 -0.725590 H 0.459230 -1.423326 -1.200649 C 6.256599 -0.743913 0.392640 H 6.414250 -1.484167 1.179162 H 6.794564 -1.052506 -0.504736 H 6.621900 0.227696 0.722588 C 2.070895 1.861301 0.347405 O 2.760149 3.028562 0.366438 C -4.546770 -1.201440 0.743645 C -2.646618 0.147708 0.964449 C -2.980157 0.901360 -0.213868 C -4.106538 0.505186 -0.877520 H -4.439738 1.007551 -1.779160 N -4.877138 -0.525276 -0.443625 N -3.422178 -0.848762 1.412616 O -5.307428 -2.117198 1.137508 C -2.180658 2.063960 -0.736776 H -2.808493 2.729206 -1.354898 H -1.818696 2.730687 0.072891 N -1.546622 0.444170 1.688279 H -1.306491 -0.179667 2.447641 H -0.793166 0.998760 1.297119 C -6.085910 -0.935549 -1.169339 H -6.967464 -0.785340 -0.542652 H -6.171926 -0.335245 -2.074514 H -6.015202 -1.991526 -1.436604 O -1.043061 1.728341 -1.461566 O 0.870198 1.915074 0.600911 H 3.641530 2.960762 -0.037053 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_157.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_157.log C 3.814418 1.765943 -0.194015 C 2.633271 0.016602 -1.209541 C 2.738608 -0.810635 -0.021592 C 3.449000 -0.264518 1.027026 H 3.636598 -0.807240 1.946720 N 3.985637 0.963286 0.966651 N 3.144086 1.254450 -1.247570 O 4.307435 2.911080 -0.186492 N 2.020369 -0.420542 -2.314604 H 1.591861 -1.336836 -2.331907 H 1.906349 0.213617 -3.093906 C 4.749447 1.522103 2.092005 H 5.759982 1.769870 1.763802 H 4.255962 2.425384 2.454451 H 4.791713 0.779274 2.887605 C 2.157291 -2.158195 0.050547 O 1.997717 -2.760137 1.256246 C -4.893812 0.607952 0.485606 C -3.314211 -1.115996 0.470985 C -2.287864 -0.231888 -0.025672 C -2.683573 1.052354 -0.328266 H -1.991159 1.768255 -0.756821 N -3.932823 1.485513 -0.082068 N -4.549072 -0.676754 0.736725 O -6.029879 1.064864 0.721896 C -0.879025 -0.672087 -0.336985 H -0.188737 0.180162 -0.322660 H -0.525828 -1.442069 0.360545 N -3.048140 -2.408381 0.716058 H -3.798218 -3.015483 1.019013 H -2.176428 -2.831280 0.430968 C -4.340393 2.865155 -0.380988 H -5.154820 2.855307 -1.107792 H -4.681301 3.354797 0.532713 H -3.484887 3.400674 -0.791219 O -1.103330 -1.171538 -1.627871 O 1.797742 -2.793514 -0.939807 H 2.102079 -2.164199 2.015717 charge=0 mult=2 mol=5r_1m5fC_1m5hpmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5fC_1m5hpmC_140.log 38 Optimized geometry from 5r_1m5fC_1m5hpmC_140.log C -3.757449 1.826988 -0.323401 C -2.006715 0.267098 -0.316298 C -2.915642 -0.819442 -0.003357 C -4.243066 -0.474227 0.129396 H -5.007535 -1.197062 0.390796 N -4.675354 0.787711 -0.017698 N -2.450321 1.523385 -0.466080 O -4.208878 2.983183 -0.446735 N -0.697638 0.063808 -0.492705 H -0.112611 0.858667 -0.714917 H -0.258579 -0.845422 -0.381846 C -6.094791 1.134216 0.142545 H -6.208521 1.861753 0.947803 H -6.473647 1.562442 -0.786895 H -6.649595 0.228082 0.384259 C -2.454477 -2.193946 0.239290 O -3.346061 -3.215420 0.171197 C 4.546997 1.419837 -0.093229 C 4.267558 -0.896048 -0.266210 C 2.986155 -0.837135 0.396949 C 2.524834 0.421608 0.720430 H 1.555905 0.562458 1.185763 N 3.261692 1.524759 0.504291 N 5.005704 0.201818 -0.463706 O 5.196907 2.470393 -0.259990 C 2.090959 -2.033273 0.605977 H 2.654265 -2.954547 0.802790 H 1.378668 -1.855814 1.421284 N 4.772920 -2.066703 -0.680503 H 5.664997 -2.080284 -1.157050 H 4.246276 -2.926293 -0.623313 C 2.768523 2.860765 0.867370 H 2.734824 3.489841 -0.023895 H 1.767791 2.762263 1.286202 H 3.435294 3.314579 1.602414 O 1.485687 -2.024269 -0.658870 O -1.293527 -2.479145 0.520045 H -4.196883 -2.960702 -0.220540 charge=0 mult=2 mol=5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5hmC1c.log 19 Optimized geometry from 5r_1m5hmC1c.log C -1.589402 0.683955 0.000002 C 0.867070 0.831531 -0.000238 C 0.969226 -0.591167 -0.000214 C -0.255159 -1.328306 -0.000376 H -0.288736 -2.407160 -0.000201 N -1.488036 -0.664341 -0.000101 N -0.377800 1.391923 -0.001238 O -2.666868 1.312289 0.000664 C 2.236198 -1.230470 0.000121 H 2.210376 -2.331727 0.000031 N 1.926331 1.631676 0.000165 H 1.828625 2.639630 0.000120 H 2.840115 1.175138 0.000587 C -2.739285 -1.435266 0.000161 H -3.326509 -1.200284 0.890707 H -3.327339 -1.199398 -0.889603 H -2.491096 -2.495409 -0.000471 O 3.376217 -0.647361 0.000412 H -0.475579 2.403311 0.001702 charge=0 mult=2 mol=5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5hmC3_b.log 19 Optimized geometry from 5r_1m5hmC3_b.log C -1.674626 0.528186 -0.004286 C 0.547493 1.273067 0.003977 C 1.070914 -0.088930 0.000618 C 0.099619 -1.090846 0.007010 H 0.357091 -2.140592 0.008475 N -1.235904 -0.790844 0.012689 N -0.755800 1.534811 -0.000173 O -2.911056 0.761777 -0.021992 C 2.445262 -0.371290 -0.007237 H 3.229847 0.374480 -0.012663 N 1.384897 2.326498 0.011473 H 0.999481 3.261144 0.010070 H 2.387984 2.223744 0.012007 C -2.236925 -1.863864 0.009206 H -2.912943 -1.744392 0.857877 H -2.817237 -1.834056 -0.915990 H -1.722163 -2.820972 0.086425 O 2.837334 -1.686267 -0.009638 H 3.804952 -1.734631 -0.016807 charge=0 mult=2 mol=5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5hmC2c.log 19 Optimized geometry from 5r_1m5hmC2c.log C 1.639652 0.511032 0.000841 C -0.737172 1.169512 -0.002053 C -1.126280 -0.197698 -0.000213 C -0.084186 -1.170149 -0.002932 H -0.284800 -2.229603 -0.004494 N 1.259051 -0.787500 -0.009334 N 0.599910 1.451133 -0.002460 O 2.822865 0.901273 0.011041 C -2.495450 -0.585887 0.003308 H -3.259500 0.205403 0.004110 N -1.561532 2.218090 -0.003431 H -1.199972 3.163896 -0.003739 H -2.564209 2.100335 -0.001486 C 2.317215 -1.806045 -0.001572 H 2.998865 -1.640909 -0.838088 H 2.878674 -1.763085 0.934877 H 1.852302 -2.785402 -0.102842 O -2.884552 -1.797129 0.005542 H 0.907468 2.419556 0.001294 charge=0 mult=2 mol=5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5hmC2.log 19 Optimized geometry from 5r_1m5hmC2.log C -1.607028 0.726880 -0.000139 C 0.732077 0.915446 0.000075 C 0.917730 -0.536458 -0.000042 C -0.271668 -1.267513 0.000165 H -0.272938 -2.350184 0.000240 N -1.495956 -0.658616 -0.000040 N -0.472920 1.480002 -0.000020 O -2.753279 1.249626 -0.000287 C 2.151266 -1.212837 -0.000449 H 2.203682 -2.295780 -0.000457 N 1.796180 1.738197 0.000335 H 1.640792 2.737170 -0.000091 H 2.738890 1.375670 0.000071 C -2.726090 -1.459428 0.000246 H -3.319745 -1.234809 0.888931 H -3.320065 -1.234907 -0.888241 H -2.458228 -2.515513 0.000263 O 3.345547 -0.529063 0.000138 H 4.080613 -1.159776 -0.000589 charge=0 mult=2 mol=5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5hmC4.log 19 Optimized geometry from 5r_1m5hmC4.log C -1.671601 0.538623 -0.006546 C 0.558170 1.262267 0.005016 C 1.074714 -0.107724 0.004245 C 0.087772 -1.096474 0.013141 H 0.311431 -2.155014 0.021510 N -1.245164 -0.783293 0.014094 N -0.742222 1.535302 -0.002056 O -2.905069 0.783927 -0.027724 C 2.454423 -0.373147 -0.004052 H 3.215708 0.394504 0.005960 N 1.399278 2.312009 0.012359 H 1.013993 3.246778 0.009441 H 2.402119 2.210939 0.013538 C -2.256322 -1.847122 0.012395 H -2.932097 -1.718627 0.859868 H -2.834770 -1.814459 -0.913826 H -1.751214 -2.809040 0.093273 O 3.012723 -1.625401 -0.015892 H 2.347418 -2.329949 -0.056811 charge=0 mult=2 mol=5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5hmC1.log 19 Optimized geometry from 5r_1m5hmC1.log C -1.595128 0.734679 0.062247 C 0.740340 0.911005 -0.055384 C 0.917717 -0.539392 -0.043372 C -0.272658 -1.261529 -0.054308 H -0.275782 -2.344367 -0.081440 N -1.491512 -0.654134 -0.024755 N -0.459857 1.481279 0.027635 O -2.736124 1.254584 0.151467 C 2.149407 -1.235005 -0.068257 H 2.182335 -2.303347 -0.256913 N 1.800189 1.731500 -0.177088 H 1.637725 2.725919 -0.262615 H 2.730271 1.368102 -0.328258 C -2.726635 -1.447833 -0.046270 H -3.293488 -1.284889 0.872751 H -3.341664 -1.154957 -0.899609 H -2.465327 -2.502140 -0.131083 O 3.385791 -0.650534 0.161787 H 3.408599 -0.218785 1.032652 charge=0 mult=2 mol=5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5hmC1b.log 19 Optimized geometry from 5r_1m5hmC1b.log C -1.465863 0.646306 -0.000221 C 0.820012 0.870741 0.000195 C 1.003808 -0.570178 0.000215 C -0.193562 -1.327957 0.000688 H -0.211886 -2.408015 0.001073 N -1.424000 -0.692109 -0.000072 N -0.399375 1.443235 0.000140 O -2.697938 1.188028 -0.000167 C 2.280953 -1.182276 -0.000184 H 2.280134 -2.283297 -0.000717 N 1.885449 1.672721 0.000046 H 1.766524 2.677176 0.000133 H 2.805132 1.229997 -0.000012 C -2.670944 -1.478869 -0.000184 H -3.255046 -1.249563 0.892642 H -3.257024 -1.245870 -0.890712 H -2.407983 -2.535068 -0.002726 O 3.423991 -0.569972 -0.000300 H -2.609221 2.156662 0.000203 charge=0 mult=2 mol=5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5hmC2b.log 19 Optimized geometry from 5r_1m5hmC2b.log C -1.516985 0.493284 0.000909 C 0.671889 1.201416 -0.001706 C 1.151059 -0.162603 0.000245 C 0.146295 -1.158953 -0.003216 H 0.365241 -2.215342 -0.004462 N -1.192504 -0.805718 -0.007180 N -0.644006 1.495602 0.001016 O -2.833783 0.761869 0.009897 C 2.529826 -0.503117 0.003697 H 3.266695 0.312802 0.004802 N 1.503084 2.251904 -0.005692 H 1.119376 3.187533 -0.006341 H 2.506005 2.142964 -0.007074 C -2.241286 -1.841596 -0.003729 H -2.805906 -1.795878 0.929359 H -2.914137 -1.687040 -0.848158 H -1.758726 -2.812812 -0.094758 O 2.966864 -1.714692 0.005835 H -2.954005 1.727241 0.006574 charge=0 mult=2 mol=5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5hmC1a.log 19 Optimized geometry from 5r_1m5hmC1a.log C -1.462274 0.670657 0.000327 C 0.828138 0.873381 -0.000074 C 1.005417 -0.568069 -0.000044 C -0.196690 -1.315007 -0.000218 H -0.222740 -2.394849 0.000132 N -1.426102 -0.672438 0.000212 N -0.385252 1.452900 0.000258 O -2.637558 1.333403 0.000239 C 2.278060 -1.189464 0.000240 H 2.269461 -2.290555 0.000398 N 1.898807 1.669452 -0.000716 H 1.784899 2.674467 -0.000033 H 2.816144 1.222554 -0.000397 C -2.662427 -1.477068 -0.000406 H -3.250560 -1.267195 0.896621 H -3.249822 -1.266896 -0.897859 H -2.386439 -2.529511 -0.000441 O 3.424894 -0.585134 0.000275 H -3.413142 0.749846 0.000235 charge=0 mult=2 mol=5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5hmC2a.log 19 Optimized geometry from 5r_1m5hmC2a.log C -1.511181 0.529784 -0.001543 C 0.690554 1.200407 0.001775 C 1.152544 -0.169330 0.000302 C 0.133742 -1.149219 0.003335 H 0.337265 -2.208721 0.004447 N -1.201993 -0.777630 0.004353 N -0.618786 1.514093 -0.000767 O -2.797500 0.930184 -0.007956 C 2.525773 -0.530950 -0.003161 H 3.275301 0.273309 -0.004145 N 1.536660 2.239588 0.005035 H 1.164378 3.179850 0.005351 H 2.538020 2.117892 0.006807 C -2.251741 -1.814190 0.003995 H -2.897334 -1.691859 0.877384 H -2.838717 -1.753658 -0.916278 H -1.770285 -2.788289 0.056424 O 2.943678 -1.749028 -0.005530 H -3.427362 0.190858 -0.010666 charge=0 mult=2 mol=5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5hmC1d.log 19 Optimized geometry from 5r_1m5hmC1d.log C 1.546523 0.806743 -0.001775 C -0.769031 0.827983 -0.002147 C -0.904937 -0.594034 -0.000511 C 0.303079 -1.285137 0.000768 H 0.328439 -2.370394 0.002006 N 1.476485 -0.650415 0.000340 N 0.407785 1.493631 -0.001762 O 2.702408 1.311089 -0.003148 C -2.129611 -1.326880 -0.001166 H -2.058732 -2.423337 0.000381 N -1.980639 1.649378 0.005145 H -2.039116 2.246528 0.839290 H -2.794191 0.989817 -0.000779 C 2.741062 -1.396176 0.003176 H 3.322428 -1.143239 -0.885308 H 3.320537 -1.139340 0.891785 H 2.519665 -2.463286 0.005264 O -3.278543 -0.761456 -0.003356 H -2.037879 2.263043 -0.816738 charge=0 mult=2 mol=5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5hmC2d.log 19 Optimized geometry from 5r_1m5hmC2d.log C -1.620400 0.605439 -0.009573 C 0.647378 1.074801 -0.000529 C 1.072777 -0.270536 -0.004146 C -0.007159 -1.199925 0.008120 H 0.136101 -2.269037 0.021938 N -1.314952 -0.730599 0.014595 N -0.571588 1.525863 -0.002957 O -2.808980 1.002448 -0.032025 C 2.440913 -0.669193 -0.015194 H 3.211610 0.115577 -0.026511 N 1.660930 2.155120 0.022217 H 1.189410 3.065810 -0.025158 H 2.312059 2.082469 -0.770385 C -2.430779 -1.684981 0.019096 H -3.092354 -1.477766 0.862736 H -3.002186 -1.599488 -0.908429 H -2.030419 -2.693787 0.109461 O 2.811356 -1.894093 -0.014577 H 2.219663 2.123065 0.885521 charge=0 mult=2 mol=5r_1m5hphmC_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5hphmC21c_9.log 21 Optimized geometry from 5r_1m5hphmC21c_9.log C -2.397153 0.409235 -0.143319 C -0.282031 1.396568 0.130955 C 0.384363 0.094917 0.177422 C -0.470146 -1.015801 0.053780 H -0.111121 -2.033961 0.073350 N -1.827004 -0.849478 -0.096854 N -1.596332 1.509116 -0.024495 O -3.643760 0.518829 -0.293980 C 1.762835 -0.065146 0.329609 N 0.418712 2.538924 0.242271 H -0.080403 3.417544 0.209941 H 1.419630 2.541346 0.371783 C -2.703521 -2.019950 -0.217914 H -3.440886 -2.021039 0.587880 H -3.226751 -2.000825 -1.176520 H -2.095882 -2.921894 -0.153834 O 2.236735 -1.378556 0.351179 O 2.655680 0.935598 0.438561 H 3.539146 0.547108 0.599547 O 3.664101 -1.394279 0.550381 H 3.985559 -1.597821 -0.350188 charge=0 mult=2 mol=5r_1m5hphmC_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5hphmC22b_7.log 21 Optimized geometry from 5r_1m5hphmC22b_7.log C 2.445191 0.421820 0.166518 C 0.318939 1.370778 -0.152708 C -0.330500 0.059743 -0.155881 C 0.537379 -1.034294 0.014744 H 0.191568 -2.057021 0.032760 N 1.891150 -0.844864 0.165643 N 1.630885 1.506040 0.004086 O 3.689764 0.552791 0.316979 C -1.705606 -0.123592 -0.311535 N -0.396462 2.499070 -0.305762 H 0.091147 3.384719 -0.307584 H -1.395944 2.482884 -0.445093 C 2.781783 -1.998891 0.332469 H 3.518328 -2.023881 -0.473765 H 3.305566 -1.935096 1.288771 H 2.184491 -2.909598 0.305791 O -2.162532 -1.442979 -0.285975 O -2.610353 0.860554 -0.464322 H -3.487071 0.454878 -0.619948 O -3.587915 -1.485121 -0.495674 H -3.913756 -1.662566 0.408837 charge=0 mult=2 mol=5r_1m5hphmC_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5hphmC21a_5.log 21 Optimized geometry from 5r_1m5hphmC21a_5.log C -2.227932 -0.593396 0.057746 C 0.005481 -1.195488 -0.303938 C 0.450452 0.171177 -0.166573 C -0.536860 1.103824 0.035674 H -0.311095 2.159691 0.120497 N -1.843479 0.758287 0.131289 N -1.281041 -1.535384 -0.170308 O -3.440275 -0.875129 0.198663 C 1.838499 0.592170 -0.368471 N 0.871251 -2.173480 -0.624472 H 0.541952 -3.129319 -0.643647 H 1.867010 -2.011591 -0.584548 C -2.884899 1.772080 0.344872 H -3.618526 1.723671 -0.462017 H -3.389258 1.593316 1.296579 H -2.416980 2.755854 0.355692 O 2.828313 0.376855 0.619430 O 2.003795 1.861206 -0.863137 H 2.949194 2.052310 -0.986528 O 2.526995 -0.779683 1.432020 H 2.037151 -0.380822 2.176477 charge=0 mult=2 mol=5r_1m5hphmC_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5hphmC22a_4.log 21 Optimized geometry from 5r_1m5hphmC22a_4.log C 2.235983 0.541234 0.251631 C 0.036377 1.248224 -0.128095 C -0.445630 -0.111664 -0.194081 C 0.509803 -1.090127 -0.066417 H 0.258516 -2.141673 -0.130589 N 1.817271 -0.796971 0.135748 N 1.321975 1.530848 0.107435 O 3.447094 0.768923 0.476917 C -1.827041 -0.463707 -0.527896 N -0.789870 2.284825 -0.355464 H -0.436692 3.224309 -0.233102 H -1.790075 2.148928 -0.370638 C 2.823947 -1.859194 0.264393 H 2.333382 -2.822547 0.130075 H 3.595841 -1.731049 -0.496801 H 3.286733 -1.815952 1.252282 O -2.873637 -0.344471 0.415961 O -1.990261 -1.655122 -1.188924 H -2.929672 -1.796535 -1.396587 O -2.599097 0.690700 1.386169 H -2.160803 0.187702 2.098991 charge=0 mult=2 mol=5r_1m5hphmC_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5hphmC22a_5.log 21 Optimized geometry from 5r_1m5hphmC22a_5.log C -2.174164 -0.566128 0.080336 C 0.040095 -1.206704 -0.315197 C 0.509156 0.152429 -0.205113 C -0.453444 1.101421 0.017604 H -0.210924 2.155190 0.104038 N -1.763388 0.780451 0.146165 N -1.250031 -1.526268 -0.162117 O -3.388563 -0.823269 0.243906 C 1.927968 0.513684 -0.374571 N 0.896022 -2.200972 -0.605566 H 0.560479 -3.153192 -0.650967 H 1.888180 -2.024766 -0.680989 C -2.780594 1.810814 0.395326 H -3.539325 1.778512 -0.388689 H -3.258234 1.635543 1.361430 H -2.296329 2.786721 0.396580 O 2.794137 0.522266 0.736486 O 2.321566 1.544963 -1.183399 H 1.798353 2.355511 -1.041434 O 2.483175 -0.577182 1.622890 H 3.089014 -1.272773 1.302675 charge=0 mult=2 mol=5r_1m5hpmC_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5hpmC14_9.log 20 Optimized geometry from 5r_1m5hpmC14_9.log C -2.162499 0.235146 0.011154 C -0.151230 1.440353 -0.002757 C 0.650829 0.220193 -0.013301 C -0.083291 -0.966103 -0.014343 H 0.394927 -1.935698 -0.023617 N -1.449450 -0.961412 -0.002950 N -1.479572 1.413109 0.010157 O -3.418119 0.198023 0.023809 C 2.054976 0.244508 -0.019099 H 2.697101 1.113687 -0.022107 N 0.433758 2.651138 -0.003101 H -0.152993 3.474634 -0.003305 H 1.433781 2.778336 -0.024001 C -2.204849 -2.221223 -0.004811 H -2.837286 -2.276719 0.883552 H -2.834401 -2.276701 -0.895447 H -1.502156 -3.053949 -0.003541 O 2.699257 -0.977547 -0.037282 O 4.129052 -0.762627 -0.056433 H 4.362749 -0.923473 0.877914 charge=0 mult=2 mol=5r_1m5hpmC_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5hpmC21_10.log 20 Optimized geometry from 5r_1m5hpmC21_10.log C -2.108257 0.527852 -0.113643 C 0.124987 1.176153 0.115069 C 0.563326 -0.189860 0.291068 C -0.419002 -1.141640 0.224302 H -0.194520 -2.195895 0.337554 N -1.720964 -0.819395 0.024450 N -1.160057 1.495641 -0.073245 O -3.324477 0.780578 -0.272817 C 1.958276 -0.559616 0.554663 H 2.476916 -0.372908 1.490466 N 1.018527 2.180388 0.154908 H 2.008536 1.995344 0.230894 H 0.710292 3.130854 0.001220 C -2.763206 -1.852896 -0.021089 H -3.471202 -1.702786 0.796593 H -3.297399 -1.798661 -0.971313 H -2.291094 -2.829698 0.078570 O 2.750653 -0.499224 -0.588158 O 4.151581 -0.587684 -0.217647 H 4.337129 -1.532007 -0.380012 charge=0 mult=2 mol=5r_1m5hpmC_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5hpmC11_4.log 20 Optimized geometry from 5r_1m5hpmC11_4.log C -2.128465 0.445968 -0.125007 C 0.041305 1.286142 0.091571 C 0.591142 -0.030811 0.306047 C -0.306047 -1.065647 0.257889 H 0.006981 -2.093800 0.399941 N -1.628816 -0.861855 0.038845 N -1.265737 1.489998 -0.104476 O -3.361142 0.594239 -0.289039 C 2.015431 -0.255092 0.564620 H 2.471768 -0.395864 1.539717 N 0.852740 2.357757 0.087509 H 0.466311 3.282828 -0.040853 H 1.844790 2.251537 0.251137 C -2.578200 -1.982497 0.014566 H -3.299720 -1.878255 0.827452 H -3.111560 -1.994572 -0.937646 H -2.022865 -2.912013 0.134762 O 2.694974 -0.788233 -0.516288 O 4.134709 -0.766373 -0.250089 H 4.377664 0.133389 -0.542443 charge=0 mult=2 mol=5r_1m5hpmC_TS is_ts=True geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5hpmC22_6.log 20 Optimized geometry from 5r_1m5hpmC22_6.log C -1.936704 0.706169 0.086540 C 0.375219 0.983070 -0.210442 C 0.610709 -0.453624 -0.218171 C -0.534478 -1.223803 -0.107092 H -0.485899 -2.306209 -0.131706 N -1.773366 -0.684804 0.017766 N -0.845306 1.499661 -0.038127 O -3.091034 1.167015 0.253903 C 1.831632 -1.148737 -0.550541 H 1.771324 -2.164795 -0.932658 N 1.373288 1.853422 -0.449062 H 1.165977 2.840590 -0.371339 H 2.332038 1.552095 -0.329149 C -2.966035 -1.535522 0.129376 H -3.663510 -1.298460 -0.676197 H -2.662312 -2.579008 0.053790 H -3.457383 -1.365041 1.089370 O 3.081339 -1.053809 0.059308 O 3.321627 0.212879 0.712439 H 2.939936 0.068879 1.600629 charge=0 mult=2 mol=5r_1m5mC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=5r_1m5mC.log 18 Optimized geometry from 5r_1m5mC.log C 1.105512 -0.848051 -0.010739 C -1.228094 -0.660589 0.003308 C -1.182378 0.802675 -0.005246 C 0.108371 1.333647 0.005753 H 0.274670 2.404145 0.010052 N 1.216503 0.546467 0.007691 N -0.130504 -1.413546 -0.006352 O 2.156030 -1.534910 -0.023995 C -2.316665 1.630877 -0.024364 H -3.328639 1.246145 -0.051787 H -2.191222 2.708527 -0.023728 N -2.409934 -1.300835 0.014331 H -2.419361 -2.311105 0.053684 H -3.288467 -0.810833 0.090286 C 2.561573 1.135956 0.020150 H 3.105512 0.798021 0.904366 H 3.109149 0.831793 -0.874159 H 2.467744 2.220903 0.040381 charge=0 mult=2 mol=6r_1m5mC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=r6_1m5mC.log 18 Optimized geometry from r6_1m5mC.log C 1.197634 -0.853407 0.000118 C -1.141806 -0.732615 -0.000045 C -1.165026 0.715219 -0.000195 C 0.081882 1.229904 -0.000173 N 1.240231 0.569419 -0.000042 N -0.011504 -1.455688 0.000104 O 2.285869 -1.469595 0.000264 C -2.439292 1.515741 -0.000360 H -3.046538 1.293165 -0.885989 H -3.046656 1.293342 0.885233 H -2.214510 2.584519 -0.000450 N -2.306429 -1.408596 -0.000045 H -2.298143 -2.419332 0.000144 H -3.195821 -0.931362 -0.000067 C 2.540100 1.258083 0.000025 H 3.104255 0.977217 0.891569 H 3.104490 0.976934 -0.891278 H 2.358215 2.332469 -0.000170 charge=0 mult=2 mol=r_CH3O is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=r_CH3O.log 5 Optimized geometry from r_CH3O.log C -0.708125 1.104786 -0.000000 H -0.404946 1.632930 0.915182 H -0.404946 1.632930 -0.915182 H -1.820196 1.079505 0.000000 O -0.321489 -0.228009 -0.000000 charge=0 mult=2 mol=r_CH3OO is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=r_CH3OO.log 6 Optimized geometry from r_CH3OO.log O 0.032664 -0.583298 -0.000863 O 0.149997 0.732883 -0.001540 C -1.364281 -1.007950 -0.000145 H -1.325391 -2.097749 0.000374 H -1.842697 -0.623392 0.902608 H -1.843369 -0.624272 -0.902916 charge=0 mult=2 mol=r_H is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=r_H.log 1 Optimized geometry from r_H.log H 0.000000 0.000000 -0.872562 charge=0 mult=2 mol=r_HO is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=r_HO.log 2 Optimized geometry from r_HO.log O 0.000000 0.000000 0.109070 H 0.000000 0.000000 -0.872562 charge=0 mult=2 mol=r_HOO is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=r_HOO.log 3 Optimized geometry from r_HOO.log O 0.055670 -0.610727 0.000000 O 0.055670 0.720981 0.000000 H -0.890715 -0.882027 0.000000 charge=0 mult=2 mol=r_PhCH2 is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=r_PhCH2.log 14 Optimized geometry from r_PhCH2.log C 1.842866 0.000000 0.000013 C 1.135444 1.214839 0.000004 C -0.253505 1.221867 -0.000007 C -0.996399 0.000000 -0.000010 C -0.253505 -1.221867 -0.000001 C 1.135444 -1.214839 0.000010 H 2.928691 0.000000 0.000026 H 1.678845 2.155709 0.000004 H -0.795707 2.163896 -0.000017 H -0.795707 -2.163896 -0.000007 H 1.678845 -2.155709 0.000013 C -2.405059 0.000000 -0.000011 H -2.963345 0.931165 -0.000016 H -2.963346 -0.931165 0.000003 charge=0 mult=3 mol=3O2 is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=3O2.log 2 Optimized geometry from 3O2.log O 0.000000 0.000000 0.607173 O 0.000000 0.000000 -0.607173 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCc_2.log 22 Optimized geometry from p_1m5dhmCc_2.log C -1.985886 0.593180 0.000008 C 0.420514 1.049133 0.000018 C 0.679428 -0.354024 0.000108 C -0.397166 -1.193449 0.000141 H -0.263242 -2.269185 0.000197 N -1.687840 -0.759639 0.000099 N -0.885367 1.436969 0.000055 O -3.133238 1.031650 -0.000070 C 2.081270 -0.905184 0.000063 H 2.050714 -1.999712 0.000205 N 1.358689 1.980507 -0.000116 H 1.123011 2.966842 -0.000015 H 2.335979 1.714999 -0.000028 C -2.824551 -1.698611 -0.000047 H -3.432255 -1.534808 0.891082 H -3.431468 -1.535554 -0.891853 H -2.431995 -2.713680 0.000577 O 2.734114 -0.439008 -1.172167 H 3.570623 -0.920827 -1.269113 H -1.114092 2.429745 -0.000093 O 2.734363 -0.438683 1.171987 H 3.570793 -0.920619 1.269025 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmC2b.log 22 Optimized geometry from p_1m5dhmC2b.log C 2.012168 0.504647 0.024344 C -0.321540 1.231294 -0.113577 C -0.744944 -0.131307 -0.128541 C 0.228365 -1.087767 -0.056980 H -0.022240 -2.139843 -0.075211 N 1.556943 -0.801949 0.034465 N 1.018961 1.468663 -0.056719 O 3.202098 0.806023 0.084425 C -2.212602 -0.476956 -0.299482 H -2.559999 -0.158992 -1.289091 N -1.146670 2.264382 -0.163628 H -0.799623 3.217130 -0.144687 H -2.144791 2.103577 -0.080603 C 2.571230 -1.869483 0.104158 H 3.211943 -1.822091 -0.777992 H 3.174206 -1.739701 1.003750 H 2.055349 -2.826984 0.139550 O -3.033049 0.244266 0.608994 H -2.723751 0.070463 1.514281 H 1.356238 2.430105 -0.047832 O -2.358821 -1.869604 -0.147017 H -3.229863 -2.119387 -0.491740 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCc_3.log 22 Optimized geometry from p_1m5dhmCc_3.log C 1.989243 0.587028 0.046670 C -0.413098 1.076831 0.003132 C -0.690709 -0.317402 -0.129644 C 0.380486 -1.166009 -0.163887 H 0.236075 -2.236529 -0.256547 N 1.674843 -0.755435 -0.077939 N 0.898886 1.441406 0.073867 O 3.141026 1.006969 0.125845 C -2.090615 -0.898505 -0.144228 H -2.056630 -1.906135 -0.567200 N -1.332960 2.026173 0.064197 H -1.075114 3.002678 0.156176 H -2.307208 1.778663 -0.074989 C 2.796084 -1.711956 -0.102766 H 3.457238 -1.477815 -0.938370 H 3.351097 -1.645332 0.834216 H 2.388795 -2.713998 -0.223122 O -2.629688 -1.075526 1.155759 H -2.658701 -0.220954 1.616864 H 1.137880 2.428664 0.152346 O -2.910458 -0.052029 -0.930963 H -3.794204 -0.449494 -0.981032 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmC9_ab.log 22 Optimized geometry from p_1m5dhmC9_ab.log C -2.015101 0.508756 0.029925 C 0.320023 1.234394 -0.096658 C 0.743425 -0.129017 -0.117355 C -0.232323 -1.083276 -0.062558 H 0.015601 -2.136495 -0.097530 N -1.561284 -0.798078 0.025830 N -1.020581 1.472216 -0.038835 O -3.204877 0.810840 0.090423 C 2.207563 -0.493259 -0.310262 H 2.526673 -0.213949 -1.321081 N 1.144075 2.267990 -0.145494 H 0.796416 3.220485 -0.126425 H 2.141786 2.106111 -0.060879 C -2.575946 -1.865659 0.084676 H -3.178574 -1.744290 0.985705 H -3.216896 -1.809401 -0.796740 H -2.060656 -2.823759 0.110719 O 2.446615 -1.878468 -0.220445 H 2.254471 -2.171794 0.686256 H -1.357127 2.433851 -0.023009 O 2.954069 0.232683 0.653102 H 3.890547 0.192267 0.401234 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCc1_4.log 22 Optimized geometry from p_1m5dhmCc1_4.log C 2.016253 0.503235 0.021785 C -0.316976 1.234286 -0.107485 C -0.742736 -0.127488 -0.113484 C 0.228807 -1.085282 -0.042449 H -0.025137 -2.136631 -0.055634 N 1.558393 -0.802181 0.039844 N 1.024555 1.468711 -0.057287 O 3.207197 0.802450 0.073068 C -2.205153 -0.479997 -0.281007 H -2.556688 -0.163950 -1.271951 N -1.138163 2.270138 -0.163187 H -0.786924 3.221446 -0.152249 H -2.135975 2.115252 -0.071205 C 2.570679 -1.871698 0.106383 H 3.200067 -1.834458 -0.784466 H 3.185398 -1.734819 0.996847 H 2.053054 -2.827558 0.157711 O -2.356358 -1.875416 -0.146511 H -3.176542 -2.137608 -0.591310 H 1.363987 2.429431 -0.054647 O -2.934602 0.227493 0.714934 H -3.869869 0.237673 0.456940 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCc_7.log 22 Optimized geometry from p_1m5dhmCc_7.log C -1.983842 0.596988 0.018452 C 0.422791 1.050655 -0.008381 C 0.680424 -0.352096 -0.056148 C -0.397702 -1.189429 -0.069714 H -0.265379 -2.265065 -0.103373 N -1.688243 -0.754605 -0.038149 N -0.882183 1.439548 0.024638 O -3.130300 1.036584 0.059029 C 2.083835 -0.910070 -0.038629 H 2.040455 -2.002236 -0.120595 N 1.363365 1.979116 0.008553 H 1.130576 2.965516 0.043135 H 2.338483 1.711785 -0.050580 C -2.825324 -1.693023 -0.040789 H -3.394555 -1.579671 0.883148 H -3.469255 -1.482077 -0.895762 H -2.434089 -2.706026 -0.114154 O 2.796333 -0.346733 -1.116290 H 3.676829 -0.754550 -1.142529 H -1.109839 2.432120 0.055315 O 2.781055 -0.547902 1.154161 H 2.478411 -1.121933 1.876156 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCc1_10.log 22 Optimized geometry from p_1m5dhmCc1_10.log C 2.008440 0.512599 0.032363 C -0.328286 1.229652 -0.107186 C -0.747638 -0.135586 -0.128833 C 0.232253 -1.086380 -0.075525 H -0.009993 -2.140723 -0.115880 N 1.559570 -0.796183 0.019902 N 1.010946 1.472544 -0.043704 O 3.196363 0.818667 0.105224 C -2.217945 -0.494044 -0.315565 H -2.542867 -0.204425 -1.318636 N -1.156488 2.259778 -0.159045 H -0.813111 3.213905 -0.142220 H -2.154998 2.094020 -0.089086 C 2.577914 -1.859865 0.085472 H 3.248397 -1.775619 -0.771109 H 3.149325 -1.761172 1.009589 H 2.067788 -2.820850 0.066532 O -2.451175 -1.880147 -0.228449 H -2.229994 -2.190132 0.665529 H 1.343901 2.435427 -0.027328 O -3.043428 0.244950 0.570503 H -2.719157 0.130591 1.479951 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCc_9.log 22 Optimized geometry from p_1m5dhmCc_9.log C -1.984189 0.592565 0.047841 C 0.419605 1.073640 0.013608 C 0.692675 -0.320553 -0.124690 C -0.381254 -1.165411 -0.166938 H -0.240076 -2.236020 -0.266235 N -1.674487 -0.750785 -0.080733 N -0.891036 1.443588 0.079351 O -3.134690 1.016207 0.126250 C 2.096686 -0.904865 -0.148328 H 2.060701 -1.892202 -0.617002 N 1.345923 2.016180 0.084661 H 1.095069 2.995072 0.169775 H 2.316911 1.757912 -0.061657 C -2.799302 -1.703173 -0.107358 H -3.355714 -1.633523 0.828590 H -3.458169 -1.467580 -0.944351 H -2.395456 -2.706877 -0.225526 O 3.015601 -0.062686 -0.841711 H 2.778474 -0.038438 -1.783358 H -1.126953 2.431355 0.160674 O 2.620091 -1.117805 1.142874 H 2.589088 -0.291532 1.652026 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCc_10.log 22 Optimized geometry from p_1m5dhmCc_10.log C 1.978062 0.602080 0.001616 C -0.430193 1.047978 -0.000600 C -0.683789 -0.356720 -0.005030 C 0.397278 -1.191005 -0.007187 H 0.267551 -2.267697 -0.010606 N 1.686611 -0.751986 -0.004779 N 0.873800 1.441771 0.002059 O 3.123491 1.046056 0.006232 C -2.089993 -0.922407 -0.003268 H -2.028717 -2.018122 -0.014443 N -1.373513 1.973518 0.001440 H -1.143311 2.961155 0.003836 H -2.349375 1.703816 -0.003741 C 2.827744 -1.685584 -0.003390 H 3.441540 -1.511984 -0.888453 H 3.427304 -1.527405 0.894314 H 2.439878 -2.702435 -0.015645 O -2.840262 -0.475884 1.112345 H -2.435247 -0.829121 1.919913 H 1.099312 2.435341 0.004955 O -2.853772 -0.453389 -1.100264 H -2.457523 -0.786982 -1.920516 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmC2oa.log 22 Optimized geometry from p_1m5dhmC2oa.log C -1.851106 0.578519 0.000026 C 0.392183 1.058806 -0.000125 C 0.701334 -0.343821 -0.000105 C -0.351021 -1.207575 -0.000174 H -0.216654 -2.282403 -0.000219 N -1.645595 -0.766116 -0.000224 N -0.896553 1.478456 -0.000015 O -3.129273 0.936091 0.000287 C 2.113121 -0.873277 0.000073 H 2.103258 -1.968444 0.000093 N 1.334668 1.997544 -0.000309 H 1.070775 2.974621 0.000183 H 2.315465 1.751411 -0.000046 C -2.787991 -1.703255 -0.000057 H -3.392302 -1.539777 0.892930 H -3.393370 -1.538736 -0.892122 H -2.394761 -2.717926 -0.000933 O 2.757040 -0.396657 -1.172565 H 3.592828 -0.877330 -1.279358 H -3.199996 1.908003 0.000306 O 2.756681 -0.396642 1.172926 H 3.592420 -0.877332 1.279997 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmC2ab.log 22 Optimized geometry from p_1m5dhmC2ab.log C 1.879952 0.502610 0.011823 C -0.287934 1.240307 -0.116004 C -0.763061 -0.115272 -0.130033 C 0.180502 -1.095817 -0.048800 H -0.073119 -2.146455 -0.057476 N 1.514654 -0.806031 0.040086 N 1.039175 1.506522 -0.058300 O 3.190560 0.708773 0.069373 C -2.237424 -0.429305 -0.295308 H -2.584600 -0.071011 -1.271406 N -1.113127 2.284733 -0.173483 H -0.732934 3.222419 -0.141838 H -2.113091 2.153382 -0.087839 C 2.533000 -1.874174 0.114674 H 3.154270 -1.847973 -0.781682 H 3.150457 -1.726006 1.000833 H 2.014497 -2.828570 0.180921 O -3.037440 0.275167 0.643638 H -2.719783 0.070824 1.539238 H 3.373886 1.665489 0.052708 O -2.413195 -1.824017 -0.188531 H -3.304109 -2.038135 -0.505539 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCb_2.log 22 Optimized geometry from p_1m5dhmCb_2.log C 1.853666 0.574899 0.040657 C -0.385873 1.084180 0.000008 C -0.711952 -0.310972 -0.123157 C 0.336159 -1.182147 -0.164535 H 0.192414 -2.252095 -0.255216 N 1.634144 -0.761125 -0.083956 N 0.907888 1.481652 0.081477 O 3.134475 0.914760 0.121764 C -2.121550 -0.870403 -0.128817 H -2.105539 -1.890050 -0.523312 N -1.310829 2.041122 0.044706 H -1.025042 3.009041 0.121690 H -2.287708 1.814054 -0.096811 C 2.762633 -1.714037 -0.108011 H 3.417824 -1.483605 -0.948718 H 3.318692 -1.641261 0.827364 H 2.355892 -2.717026 -0.221170 O -2.661186 -1.001433 1.176919 H -2.657898 -0.137783 1.621530 H 3.213115 1.881299 0.218024 O -2.926989 -0.034491 -0.940408 H -3.809067 -0.433944 -1.002041 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCb1_1.log 22 Optimized geometry from p_1m5dhmCb1_1.log C 1.883117 0.501502 0.011527 C -0.283981 1.242482 -0.115856 C -0.760889 -0.112261 -0.119848 C 0.180991 -1.093958 -0.039758 H -0.075582 -2.143934 -0.044114 N 1.515909 -0.806513 0.042054 N 1.043959 1.506351 -0.061234 O 3.194087 0.705915 0.068529 C -2.231764 -0.430270 -0.272876 H -2.592581 -0.061961 -1.242447 N -1.105447 2.289092 -0.182801 H -0.721877 3.225641 -0.160658 H -2.105952 2.164634 -0.098466 C 2.532523 -1.876207 0.116361 H 3.152583 -1.852014 -0.780879 H 3.151413 -1.728078 1.001547 H 2.012454 -2.829596 0.184598 O -2.413139 -1.827590 -0.197840 H -3.265209 -2.046007 -0.604729 H 3.378511 1.662404 0.051187 O -2.927322 0.245950 0.767967 H -3.863698 0.304476 0.521277 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmC2ca.log 22 Optimized geometry from p_1m5dhmC2ca.log C -1.853705 0.574866 0.040527 C 0.385879 1.084210 0.000066 C 0.712001 -0.311020 -0.122806 C -0.336165 -1.182162 -0.164078 H -0.192424 -2.252125 -0.254619 N -1.634148 -0.761174 -0.083652 N -0.907916 1.481601 0.081373 O -3.134478 0.914736 0.121757 C 2.121492 -0.870600 -0.128526 H 2.105303 -1.890595 -0.522132 N 1.310724 2.041180 0.044311 H 1.025023 3.009157 0.120980 H 2.287685 1.813939 -0.096343 C -2.762657 -1.714083 -0.108094 H -3.318468 -1.641997 0.827489 H -3.418051 -1.483026 -0.948462 H -2.355918 -2.716975 -0.222093 O 2.661835 -1.000427 1.177002 H 2.657826 -0.136498 1.621118 H -3.213106 1.881289 0.217919 O 2.926559 -0.035266 -0.941155 H 3.809120 -0.434015 -1.001454 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCb1_2.log 22 Optimized geometry from p_1m5dhmCb1_2.log C 1.883071 0.501600 0.011583 C -0.284061 1.242397 -0.115803 C -0.760898 -0.112323 -0.119992 C 0.181034 -1.093995 -0.039997 H -0.075416 -2.143994 -0.044644 N 1.515932 -0.806439 0.041737 N 1.043813 1.506395 -0.060970 O 3.194023 0.706113 0.068791 C -2.231719 -0.430557 -0.272970 H -2.592589 -0.063052 -1.242805 N -1.105678 2.288956 -0.183303 H -0.722184 3.225495 -0.159329 H -2.106035 2.164312 -0.097265 C 2.532634 -1.876055 0.116194 H 3.152506 -1.852135 -0.781193 H 3.151725 -1.727563 1.001166 H 2.012702 -2.829494 0.184828 O -2.412789 -1.827877 -0.196821 H -3.264753 -2.046794 -0.603661 H 3.378380 1.662619 0.051599 O -2.927412 0.246405 0.767341 H -3.863752 0.304700 0.520471 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmC2ea.log 22 Optimized geometry from p_1m5dhmC2ea.log C -1.882660 0.507877 0.018215 C 0.287327 1.241879 -0.100211 C 0.760833 -0.115179 -0.119197 C -0.186305 -1.092681 -0.055414 H 0.062504 -2.145018 -0.082328 N -1.520372 -0.801685 0.031615 N -1.039549 1.510492 -0.041510 O -3.192827 0.716013 0.077950 C 2.232381 -0.447426 -0.305585 H 2.551335 -0.131958 -1.306174 N 1.113728 2.285010 -0.157389 H 0.735157 3.223226 -0.122727 H 2.112815 2.149385 -0.066500 C -2.540639 -1.868512 0.093762 H -3.158305 -1.728280 0.981070 H -3.161176 -1.831745 -0.802709 H -2.023984 -2.824491 0.150727 O 2.503591 -1.829851 -0.253496 H 2.320306 -2.150766 0.645613 H -3.374443 1.673168 0.074233 O 2.956490 0.264526 0.684377 H 3.895488 0.248514 0.439704 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCb_6.log 22 Optimized geometry from p_1m5dhmCb_6.log C -1.849051 0.581911 0.015844 C 0.394421 1.060381 -0.010505 C 0.702639 -0.341949 -0.058217 C -0.351431 -1.203926 -0.074075 H -0.218565 -2.278616 -0.107945 N -1.645798 -0.761486 -0.041622 N -0.893314 1.480679 0.028767 O -3.126368 0.940939 0.058817 C 2.115601 -0.878321 -0.036100 H 2.094107 -1.971443 -0.117003 N 1.338318 1.997330 0.001347 H 1.075764 2.974283 0.032549 H 2.316970 1.750930 -0.062237 C -2.788732 -1.697812 -0.045409 H -3.364305 -1.573331 0.872575 H -3.421933 -1.496120 -0.910065 H -2.396601 -2.711302 -0.103708 O 2.823612 -0.304554 -1.110846 H 3.704899 -0.710003 -1.143006 H -3.193630 1.911779 0.109668 O 2.797329 -0.503821 1.162343 H 2.511580 -1.094044 1.877985 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCb1_8.log 22 Optimized geometry from p_1m5dhmCb1_8.log C 1.876381 0.510849 0.018994 C -0.295417 1.237842 -0.107787 C -0.765466 -0.120966 -0.129947 C 0.185653 -1.095403 -0.065751 H -0.058301 -2.148732 -0.096662 N 1.518230 -0.800045 0.028526 N 1.030184 1.510799 -0.042708 O 3.185546 0.722672 0.085021 C -2.242055 -0.449970 -0.313710 H -2.563140 -0.132756 -1.309928 N -1.124979 2.278284 -0.166276 H -0.749725 3.217834 -0.130998 H -2.124936 2.138877 -0.089460 C 2.541949 -1.863508 0.093844 H 3.167728 -1.821966 -0.798733 H 3.153863 -1.723568 0.985200 H 2.028405 -2.821486 0.145028 O -2.505677 -1.833465 -0.254750 H -2.298337 -2.163381 0.635419 H 3.365095 1.680213 0.082425 O -3.051379 0.283906 0.591209 H -2.718880 0.153727 1.495221 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCb_10.log 22 Optimized geometry from p_1m5dhmCb_10.log C -1.848633 0.578773 0.046629 C 0.392699 1.077676 0.011596 C 0.713568 -0.319632 -0.098508 C -0.338349 -1.186074 -0.147220 H -0.198951 -2.256703 -0.239195 N -1.634994 -0.758612 -0.075968 N -0.899087 1.481763 0.089182 O -3.128104 0.924713 0.121828 C 2.127024 -0.880929 -0.117854 H 2.100595 -1.897488 -0.521037 N 1.323330 2.029578 0.045968 H 1.043834 3.000563 0.105261 H 2.297073 1.792505 -0.103426 C -2.769637 -1.703764 -0.119968 H -3.339750 -1.629039 0.806723 H -3.409932 -1.466756 -0.970360 H -2.368128 -2.709367 -0.228683 O 3.012875 -0.070190 -0.887164 H 2.717820 -0.070382 -1.812786 H -3.202550 1.891856 0.215215 O 2.682654 -1.000946 1.171645 H 2.635806 -0.149216 1.635490 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCb_9.log 22 Optimized geometry from p_1m5dhmCb_9.log C 1.843448 0.586686 0.002882 C -0.401772 1.057287 -0.001408 C -0.705815 -0.346906 -0.008282 C 0.351350 -1.205691 -0.012405 H 0.221213 -2.281430 -0.018485 N 1.644421 -0.758954 -0.007897 N 0.884940 1.482908 0.004976 O 3.120014 0.950530 0.010952 C -2.121594 -0.890702 -0.004960 H -2.082437 -1.987666 -0.024526 N -1.349185 1.990444 -0.000346 H -1.090618 2.968971 0.002537 H -2.328462 1.739596 -0.012437 C 2.791230 -1.690736 -0.008697 H 3.399668 -1.518449 -0.897219 H 3.391222 -1.530115 0.887740 H 2.402644 -2.707209 -0.017490 O -2.857215 -0.439922 1.118786 H -2.457497 -0.811855 1.920461 H 3.185220 1.922727 0.025022 O -2.881012 -0.400068 -1.095494 H -2.497565 -0.739308 -1.919466 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmC1ha.log 22 Optimized geometry from p_1m5dhmC1ha.log C -1.849635 0.604233 -0.000066 C 0.400660 1.062581 -0.000034 C 0.702518 -0.341810 -0.000053 C -0.355428 -1.195977 -0.000047 H -0.228859 -2.271632 -0.000042 N -1.650223 -0.746036 -0.000108 N -0.882616 1.490623 -0.000090 O -3.086790 1.093176 -0.000041 C 2.110704 -0.881157 0.000060 H 2.093634 -1.976211 0.000217 N 1.349788 1.994983 -0.000058 H 1.091332 2.973481 0.000425 H 2.329035 1.743042 0.000358 C -2.784663 -1.694789 0.000224 H -3.386511 -1.548126 0.899710 H -3.387532 -1.547479 -0.898472 H -2.385948 -2.707203 -0.000468 O 2.756929 -0.408668 -1.172764 H 3.590145 -0.893833 -1.279464 H -3.784948 0.416170 -0.000214 O 2.756862 -0.408291 1.172750 H 3.590072 -0.893415 1.279683 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCa1_8.log 22 Optimized geometry from p_1m5dhmCa1_8.log C 1.877945 0.534370 0.006990 C -0.300683 1.245354 -0.110782 C -0.764484 -0.114650 -0.128957 C 0.188108 -1.083962 -0.046958 H -0.054672 -2.137082 -0.055607 N 1.522017 -0.780917 0.042821 N 1.021790 1.525238 -0.059809 O 3.164768 0.871466 0.048496 C -2.235047 -0.443898 -0.298827 H -2.582638 -0.086791 -1.275168 N -1.137440 2.281188 -0.159666 H -0.766225 3.222446 -0.126900 H -2.135593 2.138410 -0.070518 C 2.536900 -1.852299 0.127063 H 3.164675 -1.838911 -0.767662 H 3.141949 -1.717177 1.026715 H 2.019382 -2.807255 0.188374 O -2.396218 -1.840640 -0.196012 H -3.281422 -2.064470 -0.522004 H 3.768073 0.109242 0.076356 O -3.044341 0.250196 0.639547 H -2.728193 0.045368 1.535562 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCa1_2.log 22 Optimized geometry from p_1m5dhmCa1_2.log C 1.881282 0.533578 0.006122 C -0.296797 1.247638 -0.109459 C -0.762286 -0.111493 -0.117492 C 0.188801 -1.081874 -0.036781 H -0.056807 -2.134374 -0.041228 N 1.523447 -0.781070 0.045080 N 1.026550 1.525344 -0.062742 O 3.168709 0.868805 0.045804 C -2.228923 -0.446046 -0.277150 H -2.587752 -0.083156 -1.249465 N -1.130293 2.285560 -0.167480 H -0.755966 3.225775 -0.141529 H -2.128612 2.148991 -0.074984 C 2.536574 -1.854011 0.128739 H 3.163759 -1.841803 -0.766397 H 3.142365 -1.719797 1.028034 H 2.017422 -2.808042 0.190554 O -2.394740 -1.845255 -0.200997 H -3.234967 -2.076317 -0.625042 H 3.770772 0.105737 0.076413 O -2.937312 0.223764 0.758695 H -3.873304 0.268883 0.507758 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmC1na.log 22 Optimized geometry from p_1m5dhmC1na.log C 1.853466 0.600565 0.042981 C -0.393422 1.088996 0.004768 C -0.712914 -0.307761 -0.118930 C 0.340282 -1.169657 -0.159010 H 0.203819 -2.240329 -0.249606 N 1.638806 -0.741402 -0.077713 N 0.895411 1.494502 0.085058 O 3.095216 1.071780 0.128751 C -2.118153 -0.877748 -0.129842 H -2.092125 -1.898342 -0.521397 N -1.325550 2.039300 0.049906 H -1.046148 3.009196 0.124944 H -2.300794 1.806277 -0.092718 C 2.756001 -1.709122 -0.107270 H 3.400749 -1.504434 -0.965122 H 3.321727 -1.645452 0.825104 H 2.339950 -2.709573 -0.206463 O -2.663632 -1.009394 1.173244 H -2.678528 -0.142841 1.611894 H 3.787782 0.391226 0.067666 O -2.924999 -0.050317 -0.948381 H -3.801337 -0.460727 -1.020152 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCa1_1.log 22 Optimized geometry from p_1m5dhmCa1_1.log C 1.881272 0.533568 0.006243 C -0.296795 1.247685 -0.109505 C -0.762321 -0.111389 -0.117630 C 0.188737 -1.081837 -0.036851 H -0.056958 -2.134313 -0.041448 N 1.523345 -0.781117 0.045344 N 1.026602 1.525325 -0.062721 O 3.168744 0.868663 0.045937 C -2.228933 -0.445987 -0.277225 H -2.588351 -0.082683 -1.249098 N -1.130162 2.285697 -0.167644 H -0.755783 3.225894 -0.142017 H -2.128556 2.149253 -0.075891 C 2.536467 -1.854087 0.128740 H 3.162379 -1.843011 -0.767310 H 3.143557 -1.718946 1.027010 H 2.017340 -2.808008 0.192467 O -2.394828 -1.845122 -0.201452 H -3.235230 -2.075964 -0.625288 H 3.770737 0.105471 0.074909 O -2.937056 0.223528 0.759342 H -3.873085 0.268696 0.508572 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCa_7.log 22 Optimized geometry from p_1m5dhmCa_7.log C -1.853486 0.600529 0.043042 C 0.393406 1.088870 0.004961 C 0.712872 -0.307833 -0.118666 C -0.340306 -1.169756 -0.158740 H -0.203837 -2.240446 -0.249128 N -1.638848 -0.741482 -0.077571 N -0.895437 1.494423 0.085172 O -3.095227 1.071990 0.128241 C 2.118302 -0.877682 -0.129947 H 2.092223 -1.898197 -0.521727 N 1.325511 2.039199 0.050068 H 1.046101 3.009007 0.126157 H 2.300795 1.806233 -0.092345 C -2.756012 -1.709209 -0.107168 H -3.321625 -1.645793 0.825284 H -3.400862 -1.504352 -0.964909 H -2.339952 -2.709618 -0.206744 O 2.924646 -0.049957 -0.948590 H 3.801036 -0.460088 -1.021008 H -3.787942 0.391529 0.067902 O 2.664136 -1.009478 1.172839 H 2.678389 -0.143213 1.612024 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCa_4.log 22 Optimized geometry from p_1m5dhmCa_4.log C 1.848036 0.607595 0.010821 C -0.402532 1.064638 -0.004368 C -0.703880 -0.339186 -0.053731 C 0.355422 -1.192005 -0.067016 H 0.229750 -2.267509 -0.098334 N 1.650099 -0.741860 -0.034895 N 0.880220 1.493210 0.024931 O 3.084921 1.097011 0.046416 C -2.113187 -0.885664 -0.038927 H -2.083004 -1.979107 -0.112059 N -1.352800 1.995371 0.017926 H -1.095492 2.973546 0.053224 H -2.330938 1.743823 -0.029403 C 2.784027 -1.691099 -0.029778 H 3.414262 -1.516796 -0.904876 H 3.358709 -1.573171 0.891379 H 2.385537 -2.702532 -0.076638 O -2.806992 -0.507816 1.150998 H -2.525170 -1.092914 1.872433 H 3.783692 0.420820 0.023183 O -2.814849 -0.324290 -1.124111 H -3.691930 -0.738122 -1.163074 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCa1_3.log 22 Optimized geometry from p_1m5dhmCa1_3.log C 1.880684 0.539291 0.014067 C -0.299806 1.247003 -0.094681 C -0.762321 -0.114286 -0.117532 C 0.193624 -1.080805 -0.052664 H -0.044370 -2.135552 -0.079528 N 1.527562 -0.776930 0.034793 N 1.022460 1.528959 -0.042518 O 3.166734 0.878766 0.059570 C -2.229732 -0.461388 -0.309106 H -2.548116 -0.146013 -1.309908 N -1.137270 2.281868 -0.144049 H -0.767187 3.223459 -0.108556 H -2.134666 2.135736 -0.050716 C 2.544075 -1.847537 0.105184 H 3.174643 -1.818302 -0.787176 H 3.145821 -1.725284 1.009000 H 2.028129 -2.804230 0.149670 O -2.486183 -1.846773 -0.262362 H -2.302623 -2.168221 0.636475 H 3.771918 0.117679 0.077164 O -2.964290 0.239715 0.680612 H -3.902043 0.216109 0.431834 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCa1_7.log 22 Optimized geometry from p_1m5dhmCa1_7.log C 1.874272 0.541769 0.015141 C -0.307698 1.242965 -0.103612 C -0.766996 -0.119883 -0.129516 C 0.192552 -1.083608 -0.064138 H -0.040870 -2.139230 -0.095267 N 1.525095 -0.775728 0.031229 N 1.013260 1.528850 -0.044505 O 3.158787 0.885487 0.068828 C -2.240032 -0.462376 -0.316515 H -2.563127 -0.141092 -1.310763 N -1.148043 2.275334 -0.154773 H -0.780992 3.218147 -0.119576 H -2.146392 2.126149 -0.075916 C 2.544780 -1.843301 0.105346 H 3.182458 -1.807790 -0.781669 H 3.138874 -1.722848 1.014483 H 2.031842 -2.801967 0.141155 O -2.489516 -1.848825 -0.267385 H -2.281578 -2.181785 0.621486 H 3.766977 0.126769 0.087022 O -3.056330 0.257086 0.593367 H -2.724165 0.121081 1.496656 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCa_11.log 22 Optimized geometry from p_1m5dhmCa_11.log C -1.848726 0.604369 0.049498 C 0.400028 1.082570 0.016201 C 0.714554 -0.316224 -0.093253 C -0.342358 -1.173334 -0.141161 H -0.209958 -2.244636 -0.232989 N -1.639672 -0.738904 -0.070227 N -0.886871 1.494404 0.093253 O -3.088478 1.081765 0.129780 C 2.123778 -0.888378 -0.118255 H 2.086660 -1.906275 -0.517348 N 1.337547 2.028146 0.048918 H 1.064166 3.000933 0.106365 H 2.309507 1.785207 -0.102223 C -2.761801 -1.700143 -0.120135 H -3.337662 -1.640850 0.806358 H -3.395888 -1.484906 -0.983354 H -2.350246 -2.702156 -0.222323 O 3.009948 -0.087178 -0.896520 H 2.709300 -0.090013 -1.820364 H -3.784734 0.405045 0.068901 O 2.686154 -1.008183 1.168045 H 2.657981 -0.152265 1.625553 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCa_9.log 22 Optimized geometry from p_1m5dhmCa_9.log C 1.842005 0.612333 0.001120 C -0.410166 1.061379 0.000326 C -0.707107 -0.344477 -0.005927 C 0.355466 -1.193818 -0.008740 H 0.232860 -2.270348 -0.013304 N 1.648779 -0.738899 -0.005170 N 0.871179 1.495147 0.003340 O 3.077179 1.106770 0.005823 C -2.119010 -0.898445 -0.004945 H -2.072229 -1.995138 -0.019553 N -1.363977 1.988449 0.003865 H -1.110481 2.968279 0.007051 H -2.341885 1.732327 -0.002750 C 2.787293 -1.682688 -0.002968 H 3.395743 -1.527742 -0.896657 H 3.382758 -1.539232 0.901293 H 2.392947 -2.696806 -0.013087 O -2.861361 -0.447413 1.113983 H -2.463086 -0.814249 1.918763 H 3.778175 0.432816 0.000203 O -2.876795 -0.417769 -1.100812 H -2.489739 -0.761186 -1.921353 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCb_11.log 22 Optimized geometry from p_1m5dhmCb_11.log C -1.879153 0.543714 0.004190 C 0.351015 1.120753 0.024572 C 0.730374 -0.269736 -0.009337 C -0.303097 -1.165833 -0.026014 H -0.133652 -2.235435 -0.053764 N -1.614730 -0.788238 -0.011924 N -0.958926 1.474771 0.020302 O -3.170639 0.850546 0.003511 C 2.140108 -0.868888 -0.054695 H 2.026311 -1.944867 -0.191896 N 1.206485 2.144656 0.047174 H 0.839203 3.087701 0.079595 H 2.205635 2.025971 0.130622 C -2.711449 -1.777662 -0.018060 H -3.305601 -1.665268 0.889591 H -3.339361 -1.617565 -0.895095 H -2.269792 -2.771351 -0.053982 O 2.895715 -0.444521 -1.174213 H 3.132565 0.492567 -1.104988 H -3.279846 1.818771 0.019127 O 2.854580 -0.741598 1.161510 H 3.090694 0.181640 1.341524 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCe1_1.log 22 Optimized geometry from p_1m5dhmCe1_1.log C 1.952921 -0.702459 0.032731 C -0.295658 -1.150893 -0.426158 C -0.623164 0.272958 -0.409645 C 0.427345 1.150848 -0.074780 H 0.254373 2.219498 -0.005964 N 1.645352 0.713071 0.155638 N 0.954605 -1.569299 -0.227793 O 3.131708 -1.028751 0.190349 C -1.883063 0.783568 -0.701979 H -2.710992 0.149028 -1.006086 N -1.222595 -2.084874 -0.635305 H -0.941458 -3.057761 -0.636131 H -2.205723 -1.877138 -0.739089 C 2.750467 1.622823 0.503763 H 3.187945 1.304870 1.450398 H 3.509481 1.581186 -0.278342 H 2.355065 2.633287 0.593097 O -3.272724 -0.398507 1.720752 H -3.589195 -0.956221 0.994727 H -2.344923 -0.653763 1.831985 O -2.119845 2.066150 -0.649429 H -3.042300 2.272513 -0.889351 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCa_1.log 22 Optimized geometry from p_1m5dhmCa_1.log C -1.877816 0.570889 0.003869 C 0.360306 1.124929 0.027134 C 0.731515 -0.267868 -0.009591 C -0.308393 -1.153769 -0.025882 H -0.147607 -2.224476 -0.054792 N -1.620311 -0.767052 -0.009778 N -0.944352 1.488323 0.021691 O -3.133675 1.010066 0.002453 C 2.136442 -0.878081 -0.059392 H 2.014505 -1.952078 -0.205417 N 1.223917 2.142269 0.052653 H 0.862666 3.087443 0.090465 H 2.221335 2.015919 0.143710 C -2.709230 -1.766936 -0.017017 H -3.315714 -1.653276 0.884171 H -3.319242 -1.638714 -0.913944 H -2.262084 -2.758583 -0.026056 O 2.894779 -0.449906 -1.175587 H 3.147477 0.481981 -1.093063 H -3.801856 0.302952 -0.014081 O 2.851410 -0.764814 1.157554 H 3.088697 0.156297 1.346963 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCd_9.log 22 Optimized geometry from p_1m5dhmCd_9.log C -1.950860 0.685812 0.022174 C 0.336408 0.960820 0.000535 C 0.622987 -0.413373 -0.040047 C -0.487755 -1.224950 -0.053375 H -0.407283 -2.305594 -0.088419 N -1.732315 -0.706540 -0.022229 N -0.845610 1.506398 0.027323 O -3.106753 1.126491 0.051759 C 2.024497 -0.961431 -0.046886 H 2.017286 -2.047542 -0.183753 N 1.463274 1.907223 0.024953 H 1.836525 1.988121 0.981109 H 2.231999 1.561217 -0.575053 C -2.923198 -1.573538 -0.042228 H -3.517440 -1.389429 0.854096 H -3.522391 -1.343293 -0.924658 H -2.601982 -2.613459 -0.070103 O 2.711743 -0.337924 -1.129711 H 3.614826 -0.692031 -1.171429 H 1.163675 2.838975 -0.286578 O 2.619752 -0.623460 1.194786 H 3.456931 -1.107430 1.278754 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCd1_5.log 22 Optimized geometry from p_1m5dhmCd1_5.log C 1.984385 0.601049 0.049437 C -0.250121 1.147362 -0.115830 C -0.702161 -0.182366 -0.164002 C 0.307717 -1.119671 -0.103925 H 0.104186 -2.181833 -0.139120 N 1.600529 -0.753134 0.001850 N 0.987754 1.545467 -0.015911 O 3.182989 0.897920 0.145835 C -2.167689 -0.555017 -0.291191 H -2.551939 -0.276522 -1.278384 N -1.239881 2.234720 -0.193951 H -1.458819 2.446262 -1.178224 H -2.120980 1.943741 0.267596 C 2.672595 -1.760000 0.064544 H 3.349493 -1.615708 -0.779016 H 3.227306 -1.640059 0.996424 H 2.224529 -2.751019 0.020099 O -2.287959 -1.938785 -0.076829 H -3.160736 -2.220818 -0.391570 H -0.873407 3.089902 0.241125 O -2.965718 0.196857 0.622855 H -2.681305 -0.019398 1.528067 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCd1_4.log 22 Optimized geometry from p_1m5dhmCd1_4.log C 1.988532 0.606912 0.046770 C -0.251166 1.146415 -0.093158 C -0.699139 -0.185313 -0.141657 C 0.316685 -1.117941 -0.093218 H 0.115493 -2.180489 -0.129935 N 1.608749 -0.748493 -0.000018 N 0.987733 1.546219 -0.003476 O 3.187298 0.907613 0.129548 C -2.151532 -0.592146 -0.286770 H -2.501229 -0.412569 -1.310713 N -1.237523 2.236129 -0.158764 H -1.424897 2.488046 -1.139622 H -2.129296 1.919237 0.265854 C 2.684485 -1.752052 0.048170 H 3.352666 -1.601604 -0.801265 H 3.247631 -1.633758 0.975153 H 2.239386 -2.744340 0.003601 O -2.265584 -1.959902 0.025874 H -3.078368 -2.300820 -0.377770 H -0.884478 3.071974 0.321687 O -2.913583 0.217473 0.609802 H -3.841861 0.200617 0.326205 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmC3hb.log 22 Optimized geometry from p_1m5dhmC3hb.log C 1.984376 0.613681 0.056841 C -0.257336 1.147840 -0.082485 C -0.701623 -0.185097 -0.150458 C 0.318990 -1.113171 -0.117759 H 0.122766 -2.176494 -0.175549 N 1.609467 -0.742157 -0.014797 N 0.980191 1.549876 0.017907 O 3.181559 0.916853 0.150484 C -2.152337 -0.614987 -0.314468 H -2.472053 -0.485477 -1.353464 N -1.244637 2.237387 -0.139663 H -0.920480 3.047626 0.401091 H -1.381412 2.541035 -1.113937 C 2.687970 -1.743052 0.022423 H 3.362161 -1.574552 -0.818807 H 3.243225 -1.640572 0.956051 H 2.246515 -2.735753 -0.044602 O -2.344847 -1.980638 -0.034728 H -2.089620 -2.155445 0.887746 H -2.155075 1.898245 0.224827 O -2.935231 0.211823 0.540099 H -3.863255 0.150052 0.261115 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCd_3.log 22 Optimized geometry from p_1m5dhmCd_3.log C 1.949237 0.689068 0.018180 C -0.338156 0.960288 -0.003333 C -0.623487 -0.414438 -0.043176 C 0.488520 -1.223720 -0.052880 H 0.410293 -2.304766 -0.084739 N 1.733131 -0.702965 -0.020811 N 0.842125 1.508594 0.022914 O 3.104241 1.132812 0.045064 C -2.028628 -0.965440 -0.044272 H -2.005555 -2.058078 -0.124368 N -1.467582 1.903195 0.021424 H -2.206968 1.596154 -0.631654 H -1.888856 1.925608 0.961084 C 2.925163 -1.568361 -0.036515 H 3.523666 -1.342584 -0.920613 H 3.519950 -1.378891 0.858341 H 2.605226 -2.608829 -0.058564 O -2.736737 -0.577671 1.132485 H -2.461992 -1.153055 1.864840 H -1.156412 2.851166 -0.221778 O -2.706508 -0.384013 -1.137990 H -3.616937 -0.721890 -1.151732 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCd_6.log 22 Optimized geometry from p_1m5dhmCd_6.log C -1.953231 0.682140 -0.040816 C 0.333032 0.971762 -0.013928 C 0.629292 -0.399555 0.049082 C -0.478915 -1.216379 0.078909 H -0.391950 -2.295586 0.139963 N -1.726687 -0.707490 0.035520 N -0.853475 1.508322 -0.053217 O -3.111983 1.114801 -0.087194 C 2.033217 -0.957514 0.076459 H 2.010772 -2.018006 0.350695 N 1.451057 1.927809 -0.037906 H 2.243256 1.548802 0.514986 H 1.781115 2.065646 -1.003398 C -2.912392 -1.580655 0.079720 H -3.512198 -1.329846 0.956167 H -3.507783 -1.423942 -0.820947 H -2.584828 -2.617510 0.135449 O 2.593869 -0.766177 -1.200559 H 3.448921 -1.225323 -1.232482 H 1.158251 2.838853 0.334836 O 2.860062 -0.241251 1.003929 H 2.616581 -0.501360 1.907985 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCd_5.log 22 Optimized geometry from p_1m5dhmCd_5.log C -1.963456 0.665799 0.060077 C 0.320129 1.007851 0.014428 C 0.645762 -0.353246 -0.115753 C -0.451322 -1.189956 -0.154859 H -0.341774 -2.263874 -0.259699 N -1.707746 -0.715342 -0.067097 N -0.881599 1.509740 0.094303 O -3.131045 1.070765 0.133164 C 2.041666 -0.942306 -0.171973 H 2.006931 -1.919163 -0.661195 N 1.397685 2.009898 0.072997 H 1.601891 2.251726 1.052672 H 2.262065 1.622329 -0.352333 C -2.873246 -1.614667 -0.122672 H -3.458783 -1.497598 0.790283 H -3.490107 -1.351650 -0.983605 H -2.521903 -2.641228 -0.213630 O 2.855612 -0.045634 -0.917773 H 3.763059 -0.390053 -0.931817 H 1.115442 2.869632 -0.412823 O 2.589344 -1.196299 1.107004 H 2.576307 -0.381698 1.636080 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCd1_9.log 22 Optimized geometry from p_1m5dhmCd1_9.log C 1.980572 0.606000 0.055236 C -0.254783 1.147422 -0.111319 C -0.705153 -0.184017 -0.162654 C 0.308355 -1.117594 -0.113787 H 0.110990 -2.181332 -0.163117 N 1.600410 -0.748749 -0.003823 N 0.981543 1.548441 -0.009133 O 3.177668 0.905570 0.158392 C -2.175714 -0.560487 -0.300672 H -2.546355 -0.274956 -1.288324 N -1.246245 2.232964 -0.195144 H -1.461661 2.441251 -1.180975 H -2.128828 1.943158 0.263297 C 2.675638 -1.752523 0.053020 H 3.354706 -1.598133 -0.786992 H 3.226806 -1.638844 0.987808 H 2.231464 -2.744778 -0.001820 O -2.394096 -1.944810 -0.195821 H -2.100890 -2.257825 0.676282 H -0.883180 3.090291 0.238623 O -2.966909 0.184719 0.620958 H -2.659804 -0.004067 1.524745 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCd_13.log 22 Optimized geometry from p_1m5dhmCd_13.log C 1.943972 0.693543 0.021023 C -0.343647 0.959118 0.003982 C -0.626919 -0.416680 -0.019178 C 0.487491 -1.223137 -0.034728 H 0.411790 -2.304578 -0.064988 N 1.731184 -0.699177 -0.014866 N 0.834982 1.510965 0.021602 O 3.097986 1.140106 0.045227 C -2.036011 -0.973112 -0.031527 H -1.999610 -2.064035 -0.138268 N -1.477471 1.896037 0.008243 H -2.207280 1.570241 -0.648064 H -1.908364 1.928333 0.943148 C 2.925512 -1.561018 -0.043598 H 3.516936 -1.328359 -0.930711 H 3.526233 -1.375097 0.848011 H 2.608231 -2.602213 -0.069344 O -2.751094 -0.596945 1.131725 H -2.330403 -1.008832 1.902770 H -1.171341 2.842788 -0.245663 O -2.808864 -0.390384 -1.071015 H -2.473671 -0.707517 -1.925073 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCd_12.log 22 Optimized geometry from p_1m5dhmCd_12.log C -1.959939 0.670067 0.060524 C 0.324012 1.004333 0.026573 C 0.647273 -0.357262 -0.097666 C -0.452040 -1.191098 -0.143752 H -0.345537 -2.265408 -0.249375 N -1.707719 -0.712129 -0.064511 N -0.876274 1.511298 0.099381 O -3.127185 1.078237 0.125844 C 2.048991 -0.943519 -0.165690 H 2.014008 -1.904625 -0.683994 N 1.408236 1.997718 0.081628 H 1.622902 2.234905 1.060114 H 2.264746 1.595588 -0.350922 C -2.876282 -1.606741 -0.130785 H -3.470778 -1.485321 0.775758 H -3.482879 -1.342679 -0.998717 H -2.528365 -2.634973 -0.215906 O 2.948327 -0.059392 -0.845462 H 2.819268 -0.150175 -1.804201 H 1.132440 2.861113 -0.401183 O 2.588723 -1.209692 1.106647 H 2.533484 -0.414528 1.661497 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCe1_5.log 22 Optimized geometry from p_1m5dhmCe1_5.log C 2.033735 0.497816 0.011958 C -0.148355 1.328830 -0.144365 C -0.703586 -0.000094 -0.116449 C 0.185964 -1.030493 0.002944 H -0.129957 -2.064696 0.045209 N 1.520443 -0.813556 0.065202 N 1.169942 1.536350 -0.086783 O 3.273008 0.653799 0.065524 C -2.184927 -0.189145 -0.181868 H -2.664529 0.292952 -1.037082 N -0.936418 2.416137 -0.236280 H -0.505523 3.331045 -0.214734 H -1.942857 2.367036 -0.172923 C 2.469631 -1.932643 0.153173 H 3.150680 -1.905589 -0.699238 H 3.047970 -1.857737 1.075921 H 1.909161 -2.866667 0.146916 O -2.440007 -1.714878 -0.439719 H -3.378968 -1.933869 -0.254942 H -2.251258 -1.972714 -1.368454 O -2.794523 0.097195 1.007711 H -3.735084 0.303157 0.863874 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCe1_4.log 22 Optimized geometry from p_1m5dhmCe1_4.log C 2.018655 0.547275 0.051310 C -0.196645 1.292923 -0.106436 C -0.698467 -0.060464 -0.138680 C 0.242464 -1.053906 -0.108174 H -0.018942 -2.102584 -0.163110 N 1.563769 -0.785212 -0.008079 N 1.111331 1.550283 -0.007351 O 3.247404 0.751395 0.156259 C -2.168510 -0.326610 -0.308857 H -2.534564 -0.199845 -1.328326 N -1.019763 2.353275 -0.204961 H -0.621567 3.280073 -0.130698 H -2.023173 2.254574 -0.145561 C 2.556698 -1.867405 0.039420 H 3.254037 -1.764716 -0.793801 H 3.110453 -1.819536 0.978935 H 2.036029 -2.821573 -0.031486 O -2.383584 -1.851732 -0.109993 H -3.302652 -2.098576 -0.351085 H -2.243274 -2.129451 0.823207 O -3.006095 0.350274 0.538267 H -2.630674 0.382832 1.436901 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCe1_2.log 22 Optimized geometry from p_1m5dhmCe1_2.log C 2.021934 0.554852 0.052962 C -0.199578 1.291839 -0.078952 C -0.694043 -0.064122 -0.133033 C 0.253747 -1.051767 -0.124650 H -0.004628 -2.100318 -0.196316 N 1.574021 -0.778669 -0.023915 N 1.108867 1.552945 0.015537 O 3.250512 0.764202 0.154102 C -2.153110 -0.364036 -0.322070 H -2.489798 -0.350931 -1.361201 N -1.024502 2.352377 -0.157493 H -0.625788 3.277001 -0.063217 H -2.024509 2.243637 -0.068655 C 2.571708 -1.856408 0.016490 H 3.267798 -1.747234 -0.816954 H 3.126304 -1.809780 0.955648 H 2.055315 -2.812646 -0.057525 O -2.355066 -1.872713 0.009212 H -2.251875 -2.046122 0.971604 H -3.253677 -2.169981 -0.251100 O -2.940697 0.377978 0.513495 H -3.849792 0.411918 0.169851 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCe1_9.log 22 Optimized geometry from p_1m5dhmCe1_9.log C 2.024971 0.527444 0.030416 C -0.176689 1.304087 -0.131325 C -0.698224 -0.040486 -0.132057 C 0.219894 -1.049862 -0.051798 H -0.064923 -2.093592 -0.052092 N 1.547034 -0.798214 0.030527 N 1.134610 1.544892 -0.051725 O 3.258208 0.714799 0.112285 C -2.174073 -0.264651 -0.270599 H -2.583212 0.005717 -1.245128 N -0.992931 2.370805 -0.228776 H -0.587058 3.295344 -0.167024 H -1.995221 2.285827 -0.136955 C 2.524415 -1.893485 0.102078 H 3.217283 -1.823057 -0.738233 H 3.086307 -1.829483 1.035819 H 1.989084 -2.841224 0.060506 O -2.418399 -1.806076 -0.184612 H -3.300235 -1.964153 0.216881 H -2.404455 -2.246677 -1.060853 O -2.962206 0.295896 0.696416 H -2.521158 0.253690 1.563890 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCe1_13.log 22 Optimized geometry from p_1m5dhmCe1_13.log C 2.027359 0.539883 0.024111 C -0.183727 1.293878 -0.114774 C -0.695044 -0.056427 -0.111654 C 0.235827 -1.053834 -0.039137 H -0.026067 -2.104925 -0.048292 N 1.561693 -0.788703 0.039135 N 1.125905 1.547856 -0.051476 O 3.260018 0.739515 0.086476 C -2.171752 -0.279627 -0.261253 H -2.561689 -0.001822 -1.243793 N -1.009269 2.353962 -0.213712 H -0.606969 3.280296 -0.154547 H -2.005846 2.262852 -0.076456 C 2.549902 -1.874555 0.105903 H 3.216038 -1.820444 -0.757139 H 3.138845 -1.782441 1.020150 H 2.021418 -2.826925 0.105330 O -2.543840 -1.780493 -0.238395 H -2.289704 -2.241491 0.589238 H -2.246439 -2.302253 -1.014649 O -2.862362 0.281053 0.778768 H -3.793801 0.408829 0.528560 charge=1 mult=1 mol=p_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5dhmCe1_11.log 22 Optimized geometry from p_1m5dhmCe1_11.log C 2.023830 0.537255 0.018579 C -0.186399 1.295324 -0.116422 C -0.700536 -0.054549 -0.107542 C 0.229383 -1.053217 -0.025804 H -0.034592 -2.103640 -0.028308 N 1.554943 -0.790633 0.052813 N 1.123880 1.546509 -0.056439 O 3.257210 0.734051 0.065390 C -2.180137 -0.271584 -0.268259 H -2.560660 0.023805 -1.247009 N -1.009798 2.356491 -0.212196 H -0.606871 3.283256 -0.166206 H -2.009732 2.267330 -0.099879 C 2.541450 -1.878713 0.113961 H 3.172154 -1.855807 -0.777050 H 3.166376 -1.759258 1.000220 H 2.010473 -2.828358 0.165187 O -2.549519 -1.774307 -0.272729 H -2.231189 -2.283365 -1.049128 H -2.315486 -2.251627 0.551476 O -2.970367 0.294453 0.695832 H -2.537779 0.240416 1.566438 charge=1 mult=1 mol=p_1m5fC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5fC7.log 19 Optimized geometry from p_1m5fC7.log C -1.582347 0.703032 -0.000009 C 0.859054 0.886161 0.000020 C 0.951410 -0.545426 0.000033 C -0.226969 -1.263593 0.000017 H -0.209992 -2.348549 0.000028 N -1.442250 -0.689110 -0.000028 N -0.394850 1.418095 -0.000010 O -2.671939 1.256183 -0.000001 N 1.908671 1.679933 0.000023 H 1.808745 2.689853 0.000009 H 2.833105 1.253967 0.000051 C -2.686993 -1.482698 -0.000010 H -3.266734 -1.242361 0.892056 H -3.266880 -1.242151 -0.891921 H -2.421820 -2.538228 -0.000160 C 2.216548 -1.264934 0.000049 H 2.132498 -2.363923 0.000186 O 3.324041 -0.718392 -0.000092 H -0.510950 2.431390 -0.000002 charge=1 mult=1 mol=p_1m5fC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5fC1_a.log 19 Optimized geometry from p_1m5fC1_a.log C -1.636213 0.532317 -0.003161 C 0.721835 1.207242 0.002222 C 1.103572 -0.172989 -0.000456 C 0.090649 -1.112514 0.001321 H 0.334798 -2.168915 -0.000199 N -1.215660 -0.801157 0.005046 N -0.616331 1.469715 0.000183 O -2.815369 0.853236 -0.011398 N 1.550634 2.234757 0.006384 H 1.199936 3.187355 0.008183 H 2.554830 2.109724 0.009070 C -2.266976 -1.836797 0.006913 H -2.916624 -1.684792 0.869173 H -2.848135 -1.762833 -0.913180 H -1.783636 -2.809516 0.070473 C 2.496787 -0.629196 -0.003940 H 3.278416 0.145885 -0.005681 O 2.818544 -1.816658 -0.005474 H -0.933409 2.438884 -0.001549 charge=1 mult=1 mol=p_1m5fC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5fC9.log 19 Optimized geometry from p_1m5fC9.log C -1.453132 0.665625 0.000211 C 0.827171 0.909021 -0.000187 C 0.983358 -0.524331 0.000009 C -0.166338 -1.278855 0.000057 H -0.137933 -2.362962 0.000085 N -1.391530 -0.707244 0.000104 N -0.412813 1.458980 0.000086 O -2.684621 1.142732 0.000390 N 1.868163 1.725838 -0.000443 H 1.722590 2.728463 -0.000357 H 2.806977 1.339317 -0.000306 C -2.632214 -1.513232 -0.000392 H -3.212923 -1.282105 0.893041 H -3.212803 -1.281053 -0.893628 H -2.352997 -2.565142 -0.000997 C 2.269591 -1.214229 0.000119 H 2.215407 -2.315178 -0.000200 O 3.361911 -0.641000 0.000287 H -2.663991 2.117798 -0.000189 charge=1 mult=1 mol=p_1m5fC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5fC8.log 19 Optimized geometry from p_1m5fC8.log C -1.451677 0.688456 0.000269 C 0.834234 0.911480 -0.000161 C 0.984478 -0.522488 -0.000030 C -0.168796 -1.267032 0.000027 H -0.148356 -2.351230 0.000066 N -1.394580 -0.688679 0.000136 N -0.400116 1.467482 0.000343 O -2.627376 1.296883 0.000277 N 1.880335 1.722447 -0.000632 H 1.740087 2.725838 -0.000322 H 2.817024 1.331114 -0.000325 C -2.622629 -1.512931 -0.000449 H -3.206711 -1.304963 0.898795 H -3.206058 -1.304600 -0.900035 H -2.330571 -2.560977 -0.000539 C 2.266452 -1.222292 0.000179 H 2.204220 -2.323005 0.000443 O 3.361851 -0.656122 0.000224 H -3.397284 0.701826 -0.000034 charge=1 mult=1 mol=p_1m5fC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5fC3.log 19 Optimized geometry from p_1m5fC3.log C 1.508291 0.517987 -0.003280 C -0.677856 1.225769 0.004483 C -1.124665 -0.143163 -0.000092 C -0.150259 -1.114888 0.004640 H -0.405022 -2.167730 0.003389 N 1.165998 -0.811220 0.009696 N 0.651169 1.505182 -0.001871 O 2.811121 0.734490 -0.018311 N -1.496967 2.270775 0.013786 H -1.104924 3.204978 0.014867 H -2.503549 2.177390 0.021438 C 2.210246 -1.858786 0.012093 H 2.781715 -1.800261 -0.914788 H 2.866986 -1.707520 0.868584 H 1.714645 -2.824424 0.088752 C -2.535879 -0.557087 -0.010393 H -3.293190 0.241432 -0.021211 O -2.894489 -1.733122 -0.009623 H 2.989603 1.693036 -0.033551 charge=1 mult=1 mol=p_1m5fC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5fC2.log 19 Optimized geometry from p_1m5fC2.log C 1.503399 0.552829 -0.002408 C -0.695997 1.224060 0.002036 C -1.125775 -0.150615 -0.000726 C -0.138377 -1.106446 0.000749 H -0.377651 -2.162984 -0.000701 N 1.176369 -0.784974 0.003802 N 0.626640 1.522333 -0.001804 O 2.778279 0.908986 -0.009772 N -1.528727 2.258792 0.007791 H -1.146626 3.197146 0.007980 H -2.534144 2.154300 0.011801 C 2.221602 -1.832649 0.007737 H 2.812244 -1.762425 -0.908605 H 2.853146 -1.712319 0.890774 H 1.728451 -2.801226 0.049175 C -2.531846 -0.585435 -0.004651 H -3.300247 0.202522 -0.008088 O -2.872532 -1.766397 -0.004725 H 3.400848 0.160740 -0.011302 charge=1 mult=1 mol=p_1m5fC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5fC12.log 19 Optimized geometry from p_1m5fC12.log C -1.579003 0.763727 0.000630 C 0.750987 0.960744 -0.000290 C 0.911271 -0.493281 -0.000248 C -0.273966 -1.255135 -0.000591 H -0.235789 -2.340197 -0.001009 N -1.458497 -0.685597 -0.000376 N -0.459778 1.517309 0.000279 O -2.723213 1.223854 0.001586 N 1.810058 1.766804 -0.001547 H 1.660516 2.768786 -0.001786 H 2.756027 1.410216 -0.002132 C -2.703842 -1.472248 -0.000876 H -3.282876 -1.225254 0.889521 H -3.282791 -1.224264 -0.891062 H -2.449073 -2.530977 -0.001435 C 2.095888 -1.212719 0.000602 H 2.076616 -2.301341 0.001002 O 3.261941 -0.626925 0.001064 H 3.997053 -1.268532 0.001843 charge=1 mult=1 mol=p_1m5fC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5fC10.log 19 Optimized geometry from p_1m5fC10.log C -1.553091 0.775005 -0.009860 C 0.752656 0.820832 0.004426 C 0.890020 -0.586946 0.006682 C -0.312967 -1.282587 0.010492 H -0.339407 -2.367168 0.015753 N -1.484999 -0.644471 0.005928 N -0.365096 1.477442 -0.004177 O -2.650710 1.328345 -0.024971 N 1.967796 1.646918 0.022298 H 1.947677 2.334123 -0.742634 H 2.807226 1.037353 -0.065330 C -2.762541 -1.380017 0.011584 H -3.333297 -1.094965 0.896437 H -3.327557 -1.120914 -0.884886 H -2.549362 -2.447385 0.027543 C 2.151090 -1.320622 -0.006861 H 2.063006 -2.418339 0.000134 O 3.261648 -0.778614 -0.027963 H 2.029302 2.166226 0.909330 charge=1 mult=1 mol=p_1m5fC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5fC5.log 19 Optimized geometry from p_1m5fC5.log C -1.650959 0.579126 0.014777 C 0.578084 1.291043 -0.009143 C 1.058557 -0.089860 -0.002254 C 0.069899 -1.096464 -0.017143 H 0.344702 -2.145309 -0.023575 N -1.211154 -0.806873 -0.020355 N -0.727761 1.561134 0.005623 O -2.868160 0.772413 0.048517 N 1.411555 2.330476 -0.032160 H 1.019595 3.264406 -0.029673 H 2.417745 2.242842 -0.051164 C -2.245042 -1.855539 -0.027327 H -2.820420 -1.795064 0.897303 H -2.905439 -1.696817 -0.879867 H -1.753738 -2.824120 -0.106668 C 2.399712 -0.447559 0.023374 H 3.195536 0.292726 0.051385 O 2.767452 -1.700426 0.017774 H 3.737700 -1.792198 0.046470 charge=1 mult=1 mol=p_1m5fC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5fC6.log 19 Optimized geometry from p_1m5fC6.log C -1.650320 0.590585 -0.012344 C 0.586950 1.275084 0.007953 C 1.059344 -0.113727 0.004797 C 0.053294 -1.104100 0.013820 H 0.287873 -2.163402 0.021610 N -1.224055 -0.799306 0.015963 N -0.715408 1.560163 -0.004622 O -2.865213 0.795794 -0.039959 N 1.426948 2.308761 0.020943 H 1.038429 3.244197 0.016678 H 2.432433 2.218471 0.026501 C -2.269813 -1.836729 0.023693 H -2.926570 -1.671537 0.877705 H -2.845692 -1.768518 -0.899953 H -1.789218 -2.810705 0.100884 C 2.411451 -0.445633 -0.003216 H 3.174917 0.326814 0.009130 O 2.956888 -1.629871 -0.026642 H 2.336600 -2.382912 -0.053938 charge=1 mult=1 mol=p_1m5fC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5fC4.log 19 Optimized geometry from p_1m5fC4.log C -1.609722 0.640051 -0.008778 C 0.652196 1.103607 -0.004566 C 1.046964 -0.251270 -0.007118 C -0.012737 -1.153031 -0.000327 H 0.167233 -2.222364 0.004937 N -1.281578 -0.742759 0.003793 N -0.569523 1.544145 -0.007035 O -2.790624 0.982932 -0.017815 N 1.670370 2.169123 0.019129 H 1.211540 3.086410 -0.053737 H 2.341038 2.077441 -0.757634 C -2.402707 -1.699589 0.019437 H -3.015560 -1.514613 0.902606 H -3.006527 -1.555967 -0.877525 H -1.997783 -2.709409 0.045946 C 2.431469 -0.734845 -0.009582 H 3.225776 0.028796 -0.015119 O 2.727959 -1.928150 -0.006411 H 2.207936 2.148349 0.898735 charge=1 mult=1 mol=p_1m5fC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5fC11.log 19 Optimized geometry from p_1m5fC11.log C -1.549815 0.755983 0.161837 C 0.754684 0.964584 -0.133723 C 0.922982 -0.487906 -0.115603 C -0.267739 -1.242227 -0.185243 H -0.236244 -2.322497 -0.289259 N -1.448270 -0.669348 -0.099047 N -0.434524 1.515498 0.070103 O -2.669986 1.198329 0.417105 N 1.794137 1.776692 -0.363386 H 1.609374 2.772783 -0.414574 H 2.629852 1.445892 -0.830785 C -2.702112 -1.438748 -0.176227 H -3.218686 -1.381721 0.782407 H -3.330419 -1.006017 -0.955321 H -2.462175 -2.473054 -0.418103 C 2.078251 -1.237277 0.075402 H 2.020802 -2.319817 -0.012441 O 3.274703 -0.833521 0.399330 H 3.352858 0.119621 0.594259 charge=1 mult=1 mol=p_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5hmC5.log 21 Optimized geometry from p_1m5hmC5.log C -1.678495 0.647880 0.071991 C 0.738820 0.963018 -0.130440 C 0.917767 -0.448252 -0.235178 C -0.206325 -1.221938 -0.168218 H -0.140313 -2.301948 -0.233879 N -1.464861 -0.715196 -0.028117 N -0.532977 1.428133 0.013715 O -2.793155 1.148622 0.207828 C 2.284608 -1.052518 -0.418013 H 2.184949 -2.134761 -0.550694 H 2.767335 -0.644829 -1.311406 N 1.735228 1.832730 -0.172713 H 1.570322 2.830631 -0.100117 H 2.694014 1.507580 -0.192439 C -2.650803 -1.588949 0.036483 H -3.165835 -1.438136 0.986448 H -3.324980 -1.348627 -0.787088 H -2.321928 -2.623284 -0.045936 O 3.172355 -0.743971 0.669721 H 2.805503 -1.128478 1.481017 H -0.697816 2.429530 0.103757 charge=1 mult=1 mol=p_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5hmC6.log 21 Optimized geometry from p_1m5hmC6.log C -1.684510 0.650113 0.063119 C 0.735813 0.950938 -0.120173 C 0.908717 -0.462556 -0.202578 C -0.219031 -1.230453 -0.134570 H -0.157950 -2.311436 -0.184885 N -1.476049 -0.715409 -0.014719 N -0.534598 1.424013 0.008579 O -2.798499 1.157458 0.177274 C 2.267324 -1.068418 -0.397585 H 2.170641 -2.155966 -0.480448 H 2.716315 -0.691947 -1.326036 N 1.738487 1.812883 -0.171665 H 1.581020 2.812813 -0.112376 H 2.693548 1.474918 -0.157969 C -2.667298 -1.582010 0.046891 H -3.195779 -1.412148 0.986169 H -3.327995 -1.352364 -0.790625 H -2.342918 -2.619265 -0.012976 O 3.099040 -0.709868 0.723166 H 4.012761 -0.948790 0.506138 H -0.694946 2.427372 0.083487 charge=1 mult=1 mol=p_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5hmC13.log 21 Optimized geometry from p_1m5hmC13.log C 1.693220 0.604310 0.100529 C -0.706291 1.040881 -0.131540 C -0.951620 -0.357477 -0.271559 C 0.139455 -1.181740 -0.220180 H 0.024481 -2.254604 -0.325894 N 1.417426 -0.743620 -0.046949 N 0.585913 1.436697 0.048451 O 2.827009 1.048971 0.266033 C -2.335109 -0.931710 -0.445945 H -2.925240 -0.325874 -1.143110 H -2.248600 -1.932600 -0.872190 N -1.643785 1.976123 -0.176731 H -1.411821 2.958558 -0.078151 H -2.620438 1.733310 -0.286022 C 2.559746 -1.675142 -0.007236 H 3.252230 -1.435918 -0.815707 H 3.070687 -1.585645 0.952426 H 2.181386 -2.688078 -0.132099 O -3.040973 -1.092945 0.797681 H -3.322731 -0.223978 1.120126 H 0.798480 2.427490 0.153100 charge=1 mult=1 mol=p_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5hmC9_a.log 21 Optimized geometry from p_1m5hmC9_a.log C -1.747959 0.443469 0.003383 C 0.550388 1.279595 0.004000 C 1.044570 -0.056549 -0.005201 C 0.116740 -1.057345 -0.006555 H 0.419045 -2.096633 -0.016587 N -1.231778 -0.836408 0.002322 N -0.800317 1.455368 0.009789 O -2.954098 0.689846 -0.000160 C 2.537590 -0.325004 -0.016809 H 2.982869 0.134234 -0.906141 H 3.002109 0.138991 0.863886 N 1.327059 2.353651 0.004444 H 0.932858 3.288095 0.009662 H 2.335200 2.270213 0.002292 C -2.194731 -1.951361 -0.009079 H -2.861274 -1.864432 0.850118 H -2.779137 -1.920750 -0.930500 H -1.638518 -2.885213 0.046052 O 2.853513 -1.709605 -0.081281 H 2.693390 -2.110009 0.786711 H -1.186198 2.398454 0.011724 charge=1 mult=1 mol=p_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5hmC16_b.log 21 Optimized geometry from p_1m5hmC16_b.log C 1.750095 0.439865 0.002251 C -0.547705 1.278468 -0.002272 C -1.042225 -0.057398 -0.004436 C -0.115560 -1.060316 -0.007843 H -0.417072 -2.098918 -0.010436 N 1.232932 -0.839385 -0.008578 N 0.803055 1.452243 0.000069 O 2.956287 0.685581 0.012120 C -2.527226 -0.318004 -0.003270 H -2.981584 0.156024 0.878590 H -2.979923 0.135059 -0.896933 N -1.322582 2.353644 -0.002340 H -0.926510 3.287311 0.000046 H -2.330922 2.272140 -0.003824 C 2.195145 -1.955154 -0.003131 H 2.859266 -1.866421 -0.864044 H 2.782019 -1.927244 0.916762 H 1.638141 -2.888452 -0.059204 O -2.755002 -1.725870 0.013586 H -3.712233 -1.872478 0.016899 H 1.189565 2.395005 0.004647 charge=1 mult=1 mol=p_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5hmC2a.log 21 Optimized geometry from p_1m5hmC2a.log C 1.547154 0.623949 0.050117 C -0.711174 0.973189 -0.124867 C -0.941036 -0.440404 -0.226103 C 0.159788 -1.241195 -0.158163 H 0.091762 -2.320647 -0.216172 N 1.422318 -0.727438 -0.020407 N 0.543188 1.468347 0.002909 O 2.797956 1.053861 0.175864 C -2.318615 -1.019407 -0.413681 H -2.772495 -0.625699 -1.328424 H -2.247293 -2.107951 -0.510630 N -1.713394 1.850388 -0.164273 H -1.517252 2.839830 -0.081738 H -2.676337 1.541330 -0.149300 C 2.612049 -1.601114 0.050072 H 3.273190 -1.383880 -0.789860 H 3.137595 -1.428051 0.989836 H 2.277744 -2.635503 -0.001767 O -3.217398 -0.653997 0.646842 H -2.870569 -1.013590 1.477963 H 2.805406 2.026063 0.236591 charge=1 mult=1 mol=p_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5hmC2o.log 21 Optimized geometry from p_1m5hmC2o.log C 1.552967 0.622779 0.047161 C -0.706527 0.968526 -0.117922 C -0.935355 -0.446227 -0.202840 C 0.166240 -1.245676 -0.135667 H 0.098867 -2.325506 -0.184194 N 1.428929 -0.729413 -0.012121 N 0.547982 1.465756 -0.000308 O 2.804062 1.054532 0.161806 C -2.307153 -1.022794 -0.397662 H -2.743470 -0.634752 -1.327639 H -2.239147 -2.112834 -0.479664 N -1.710202 1.843504 -0.166219 H -1.515826 2.834191 -0.095364 H -2.671913 1.530507 -0.137368 C 2.620362 -1.601265 0.053527 H 3.274208 -1.387799 -0.793091 H 3.153524 -1.422181 0.987817 H 2.287154 -2.636379 0.010056 O -3.131103 -0.643647 0.721762 H -4.048572 -0.870604 0.508329 H 2.811335 2.027289 0.213520 charge=1 mult=1 mol=p_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5hmC2d_b.log 21 Optimized geometry from p_1m5hmC2d_b.log C 1.619307 0.445824 0.000832 C -0.512174 1.287694 -0.002009 C -1.059006 -0.038702 -0.002872 C -0.162432 -1.064842 -0.005653 H -0.466876 -2.101771 -0.007533 N 1.191325 -0.840510 -0.006419 N 0.825478 1.491033 0.001010 O 2.941543 0.590670 0.008735 C -2.547101 -0.264923 -0.000524 H -2.986484 0.218397 0.884148 H -2.988375 0.207376 -0.890222 N -1.288430 2.373514 -0.003209 H -0.863979 3.292528 -0.001798 H -2.297115 2.315458 -0.005435 C 2.155964 -1.958421 -0.003154 H 2.807447 -1.878970 -0.874025 H 2.750541 -1.923755 0.910873 H 1.594179 -2.889549 -0.044568 O -2.816975 -1.665982 0.008809 H -3.778079 -1.783731 0.014786 H 3.166241 1.538474 0.014024 charge=1 mult=1 mol=p_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5hmC2e.log 21 Optimized geometry from p_1m5hmC2e.log C -1.617410 0.448877 0.003045 C 0.514505 1.288567 0.004199 C 1.061163 -0.038113 -0.003764 C 0.163523 -1.062409 -0.004654 H 0.468523 -2.100017 -0.013035 N -1.190318 -0.837990 0.001705 N -0.823116 1.493810 0.006425 O -2.939598 0.594550 -0.000028 C 2.557302 -0.269836 -0.013750 H 2.990935 0.209107 -0.898748 H 3.006596 0.204294 0.869846 N 1.292525 2.373251 0.005917 H 0.869917 3.293114 0.010507 H 2.301066 2.313356 0.007373 C -2.155788 -1.955066 -0.007800 H -2.809191 -1.878456 0.861860 H -2.748432 -1.916526 -0.922977 H -1.594789 -2.886787 0.031215 O 2.917922 -1.644429 -0.085700 H 2.758972 -2.057212 0.776761 H -3.163589 1.542543 0.001042 charge=1 mult=1 mol=p_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5hmC2c.log 21 Optimized geometry from p_1m5hmC2c.log C -1.563582 0.589390 0.078375 C 0.676544 1.042832 -0.126716 C 0.969791 -0.357963 -0.251889 C -0.100192 -1.203737 -0.201392 H 0.012229 -2.277152 -0.294798 N -1.382016 -0.752135 -0.039360 N -0.597541 1.475805 0.038394 O -2.829024 0.960634 0.237140 C 2.362315 -0.911381 -0.436839 H 2.287246 -1.938347 -0.799618 H 2.910735 -0.331966 -1.188303 N 1.620722 1.982851 -0.176696 H 1.359995 2.957421 -0.096225 H 2.599585 1.757280 -0.288390 C -2.533473 -1.677473 0.000295 H -3.059487 -1.565882 0.948873 H -3.208189 -1.453401 -0.826932 H -2.155771 -2.693569 -0.096339 O 3.113314 -0.974717 0.789801 H 3.501170 -0.107093 0.975557 H -2.878401 1.929712 0.323284 charge=1 mult=1 mol=p_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5hmC1a.log 21 Optimized geometry from p_1m5hmC1a.log C 1.547724 0.649488 0.039964 C -0.718832 0.972606 -0.110308 C -0.939530 -0.442269 -0.219004 C 0.167085 -1.231735 -0.149169 H 0.108149 -2.311721 -0.205709 N 1.428494 -0.707625 -0.011390 N 0.530319 1.478193 0.001173 O 2.751552 1.209805 0.144593 C -2.310053 -1.033155 -0.424071 H -2.744492 -0.655807 -1.355068 H -2.230323 -2.122633 -0.502226 N -1.731163 1.839391 -0.130164 H -1.544507 2.829766 -0.037357 H -2.689167 1.516322 -0.093678 C 2.608340 -1.592870 0.076932 H 3.270391 -1.413881 -0.773792 H 3.133317 -1.416811 1.018363 H 2.266964 -2.625465 0.048630 O -3.235641 -0.656771 0.608499 H -2.909830 -1.004293 1.452998 H 3.490247 0.578161 0.119707 charge=1 mult=1 mol=p_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5hmC1j.log 21 Optimized geometry from p_1m5hmC1j.log C -1.552958 0.647299 0.038553 C 0.713762 0.970877 -0.105482 C 0.935385 -0.444688 -0.200697 C -0.170707 -1.234663 -0.132485 H -0.110765 -2.314818 -0.181605 N -1.432915 -0.710168 -0.006750 N -0.535897 1.476356 -0.000207 O -2.757294 1.207321 0.135674 C 2.301352 -1.030407 -0.409643 H 2.225576 -2.120052 -0.490377 H 2.727747 -0.645061 -1.345321 N 1.726058 1.837340 -0.135207 H 1.539858 2.828651 -0.052190 H 2.683583 1.512936 -0.091482 C -2.613250 -1.595371 0.077174 H -3.142354 -1.418791 1.016192 H -3.271411 -1.416617 -0.776612 H -2.271938 -2.628046 0.050513 O 3.141975 -0.656019 0.698477 H 4.055395 -0.886311 0.471441 H -3.495363 0.574722 0.116861 charge=1 mult=1 mol=p_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5hmC1n.log 21 Optimized geometry from p_1m5hmC1n.log C 1.555518 0.614906 0.090451 C -0.688578 1.049758 -0.139345 C -0.974526 -0.352124 -0.266242 C 0.100554 -1.188381 -0.222118 H -0.004512 -2.261759 -0.322983 N 1.382330 -0.729699 -0.054816 N 0.577999 1.488840 0.045054 O 2.773754 1.115540 0.285234 C -2.366045 -0.914222 -0.426426 H -2.944707 -0.322763 -1.145270 H -2.295017 -1.931307 -0.816242 N -1.639370 1.982868 -0.203174 H -1.387564 2.959187 -0.115998 H -2.613814 1.749698 -0.336515 C 2.524365 -1.668182 -0.034779 H 3.216612 -1.421255 -0.842761 H 3.028349 -1.620936 0.933338 H 2.143730 -2.676018 -0.187523 O -3.074170 -1.018992 0.822181 H -3.370514 -0.139267 1.099021 H 3.476332 0.447450 0.356912 charge=1 mult=1 mol=p_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5hmC1l.log 21 Optimized geometry from p_1m5hmC1l.log C 1.614058 0.486549 0.002176 C -0.533450 1.289259 0.003761 C -1.062793 -0.044686 -0.004453 C -0.150683 -1.053748 -0.007483 H -0.440034 -2.095738 -0.016598 N 1.202414 -0.809684 -0.002850 N 0.798767 1.515370 0.006159 O 2.916096 0.771997 0.003292 C -2.554778 -0.299203 -0.012582 H -3.010040 0.167768 0.871711 H -2.996893 0.172785 -0.897061 N -1.329540 2.360857 0.005921 H -0.922321 3.287611 0.010204 H -2.336907 2.283209 0.006827 C 2.167948 -1.927374 -0.006233 H 2.786694 -1.878904 -0.906118 H 2.787726 -1.883374 0.893149 H 1.609387 -2.861022 -0.008216 O -2.893483 -1.679401 -0.084062 H -2.728638 -2.089217 0.778646 H 3.486826 -0.014472 -0.002107 charge=1 mult=1 mol=p_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5hmC1e.log 21 Optimized geometry from p_1m5hmC1e.log C -1.616292 0.483164 -0.000020 C 0.530736 1.288211 0.000040 C 1.060425 -0.045423 0.000097 C 0.149446 -1.056403 0.000108 H 0.438035 -2.097742 0.000147 N -1.203625 -0.812514 0.000118 N -0.801538 1.512335 -0.000042 O -2.918474 0.767897 -0.000032 C 2.544601 -0.293227 0.000015 H 2.991560 0.178158 -0.887262 H 2.991723 0.178095 0.887242 N 1.325026 2.361001 -0.000054 H 0.915922 3.286922 0.000060 H 2.332570 2.285280 0.000228 C -2.168106 -1.931206 -0.000020 H -2.787696 -1.885363 0.899392 H -2.786943 -1.885764 -0.899974 H -1.608625 -2.864286 0.000426 O 2.794084 -1.698202 -0.000062 H 3.753377 -1.830344 -0.000558 H -3.488698 -0.018965 -0.000418 charge=1 mult=1 mol=p_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5hmC3d.log 21 Optimized geometry from p_1m5hmC3d.log C -1.642542 0.747470 0.054479 C 0.652122 0.848469 -0.113287 C 0.839438 -0.540306 -0.212903 C -0.332136 -1.263367 -0.141833 H -0.339394 -2.346817 -0.182949 N -1.530569 -0.653998 -0.016583 N -0.480668 1.481450 0.017564 O -2.761546 1.272029 0.153772 C 2.196119 -1.185826 -0.366043 H 2.103604 -2.271581 -0.269637 H 2.616161 -0.961721 -1.350694 N 1.846494 1.706518 -0.151585 H 1.673075 2.600241 0.322267 H 2.642153 1.210999 0.295579 C -2.775529 -1.434141 0.069875 H -3.287686 -1.191288 1.002229 H -3.422507 -1.180189 -0.771600 H -2.528696 -2.493956 0.044524 O 3.147300 -0.661425 0.580822 H 2.874870 -0.928965 1.472948 H 2.110757 1.906855 -1.126917 charge=1 mult=1 mol=p_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5hmC3f.log 21 Optimized geometry from p_1m5hmC3f.log C 1.647150 0.745525 -0.049392 C -0.647863 0.848709 0.109855 C -0.836118 -0.540515 0.204361 C 0.334100 -1.265263 0.131054 H 0.339325 -2.348866 0.165014 N 1.533044 -0.656578 0.012136 N 0.485968 1.480841 -0.014500 O 2.767235 1.268962 -0.139151 C -2.188195 -1.181261 0.357280 H -2.096454 -2.268424 0.273853 H -2.612470 -0.941082 1.339830 N -1.843166 1.705137 0.145267 H -1.670009 2.599552 -0.327350 H -2.634782 1.205875 -0.306573 C 2.777109 -1.437812 -0.077704 H 3.292019 -1.186725 -1.006339 H 3.421932 -1.192617 0.767977 H 2.528650 -2.497445 -0.063118 O -3.047336 -0.658124 -0.680434 H -3.964296 -0.882992 -0.459493 H -2.111120 1.903929 1.119829 charge=1 mult=1 mol=p_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5hmC3g.log 21 Optimized geometry from p_1m5hmC3g.log C -1.728820 0.551197 0.007912 C 0.486778 1.185914 0.003340 C 1.003280 -0.119148 -0.003995 C 0.029337 -1.093502 -0.012971 H 0.276403 -2.147625 -0.023720 N -1.285915 -0.781330 -0.011227 N -0.770728 1.536281 0.008604 O -2.944544 0.800674 0.021695 C 2.487866 -0.433817 -0.006400 H 2.954836 0.014736 -0.889799 H 2.960236 0.012092 0.879326 N 1.431861 2.317336 -0.005469 H 0.923063 3.209605 0.030210 H 2.074379 2.279864 0.799007 C -2.312562 -1.835873 -0.018235 H -2.909097 -1.765488 0.893028 H -2.960772 -1.700763 -0.885300 H -1.817344 -2.803893 -0.069142 O 2.756877 -1.827849 -0.074658 H 2.568468 -2.227796 0.787861 H 2.009375 2.312040 -0.859024 charge=1 mult=1 mol=p_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5hmC3l_a.log 21 Optimized geometry from p_1m5hmC3l_a.log C -1.731411 0.547557 -0.007129 C 0.483719 1.183841 0.002394 C 0.999809 -0.121081 0.005166 C 0.027231 -1.097676 0.009443 H 0.273291 -2.151137 0.013284 N -1.287937 -0.784668 0.009674 N -0.773808 1.533070 -0.003036 O -2.947137 0.796663 -0.023827 C 2.476895 -0.424481 0.007644 H 2.949852 0.048598 -0.864660 H 2.938124 0.003197 0.909317 N 1.428864 2.314821 0.008182 H 0.919352 3.207409 0.002671 H 2.031618 2.294315 0.843717 C -2.314285 -1.839540 0.014194 H -2.973453 -1.695092 0.871338 H -2.899207 -1.779704 -0.905424 H -1.819520 -2.806743 0.082560 O 2.659631 -1.838095 -0.027533 H 3.611561 -2.016304 -0.019921 H 2.046845 2.292625 -0.816027 charge=1 mult=1 mol=p_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5hmC3c.log 21 Optimized geometry from p_1m5hmC3c.log C -1.672437 0.676788 0.103708 C 0.604123 0.982580 -0.112065 C 0.908139 -0.378329 -0.279327 C -0.203898 -1.196066 -0.234312 H -0.117857 -2.270862 -0.349727 N -1.446060 -0.704571 -0.052468 N -0.577690 1.506584 0.064816 O -2.825221 1.099308 0.267997 C 2.292117 -0.954088 -0.460020 H 2.207664 -1.914176 -0.972869 H 2.912300 -0.299120 -1.081878 N 1.697141 1.973489 -0.137495 H 1.317277 2.914561 0.018686 H 2.396514 1.780482 0.593850 C -2.621165 -1.591845 -0.006023 H -3.124160 -1.473332 0.954834 H -3.309306 -1.321129 -0.808411 H -2.289946 -2.621529 -0.130165 O 2.951021 -1.228036 0.788482 H 3.260534 -0.393884 1.172352 H 2.185562 1.966056 -1.044233 charge=1 mult=1 mol=p_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5hmC3k.log 21 Optimized geometry from p_1m5hmC3k.log C 1.661907 0.677170 0.115118 C -0.611336 0.989937 -0.121933 C -0.915372 -0.368894 -0.303058 C 0.195564 -1.188870 -0.268270 H 0.108122 -2.262207 -0.396521 N 1.437311 -0.700604 -0.078622 N 0.570047 1.510276 0.068493 O 2.811197 1.093099 0.315422 C -2.304054 -0.939206 -0.448156 H -2.955717 -0.251753 -0.999762 H -2.252491 -1.871670 -1.013108 N -1.702675 1.983596 -0.152637 H -1.330698 2.915104 0.068273 H -2.142689 2.021187 -1.082892 C 2.611242 -1.589422 -0.030270 H 3.344735 -1.254923 -0.764910 H 3.053271 -1.547224 0.966691 H 2.294437 -2.606303 -0.256407 O -2.891263 -1.277148 0.820605 H -2.997662 -0.465482 1.340407 H -2.441276 1.758497 0.528798 charge=1 mult=1 mol=p_1m5mC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5mCa.log 20 Optimized geometry from p_1m5mCa.log C -1.244158 -0.777542 0.003755 C 1.198844 -0.687493 -0.000870 C 1.162576 0.738194 0.003377 C -0.076952 1.313208 0.004756 H -0.192726 2.390575 0.008190 N -1.245426 0.601393 0.000918 N 0.014006 -1.358856 0.003902 O -2.270037 -1.459456 0.005118 C 2.431271 1.542674 0.003168 H 3.041233 1.320361 0.886572 H 3.036388 1.326444 -0.885143 H 2.200904 2.610137 0.007178 N 2.324653 -1.386520 -0.008456 H 2.321669 -2.400053 -0.014159 H 3.219326 -0.913099 -0.010462 H 0.010631 -2.376989 0.004624 C -2.556588 1.272702 -0.009737 H -3.115270 0.967454 -0.896096 H -3.115751 1.000497 0.887170 H -2.388696 2.347739 -0.030059 charge=1 mult=1 mol=p_1m5mC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5mC2.log 20 Optimized geometry from p_1m5mC2.log C 1.125193 -0.718130 0.000001 C -1.164759 -0.735706 0.000001 C -1.206527 0.699858 -0.000011 C 0.002212 1.330230 -0.000002 H 0.093786 2.409029 -0.000008 N 1.187046 0.635565 0.000039 N 0.009188 -1.409903 -0.000011 O 2.308962 -1.326815 -0.000008 C -2.504734 1.453646 -0.000016 H -3.103200 1.205121 -0.884620 H -3.103185 1.205152 0.884607 H -2.323858 2.530850 -0.000031 N -2.284847 -1.461359 -0.000018 H -2.233617 -2.471946 0.000137 H -3.195757 -1.023741 0.000138 H 2.179962 -2.292240 -0.000090 C 2.488229 1.333584 0.000002 H 3.051105 1.058214 0.892874 H 3.050918 1.058489 -0.893075 H 2.294747 2.404578 0.000194 charge=1 mult=1 mol=p_1m5mC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p_1m5mC3.log 20 Optimized geometry from p_1m5mC3.log C 1.212236 -0.843544 0.005411 C -1.082160 -0.633099 -0.001519 C -1.098907 0.771387 0.004778 C 0.165701 1.324424 0.002727 H 0.316946 2.397798 0.002187 N 1.280245 0.559136 -0.001043 N -0.035549 -1.415371 0.000387 O 2.257589 -1.514460 0.012104 C -2.352266 1.601130 0.007952 H -2.954894 1.411218 -0.887794 H -2.973284 1.377399 0.882805 H -2.100429 2.663511 0.029358 N -2.372004 -1.348301 -0.010739 H -2.216583 -2.362705 -0.055856 H -2.948105 -1.071859 -0.817836 H -2.918586 -1.140928 0.837213 C 2.620097 1.168291 -0.012581 H 3.163691 0.863054 0.883228 H 3.161675 0.827437 -0.896544 H 2.511799 2.250973 -0.034435 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCd4_2.log 21 Optimized geometry from p5r_1m5dhmCd4_2.log C 1.959321 0.548563 0.003863 C -0.411148 1.126416 -0.004566 C -0.771666 -0.224100 -0.002711 C 0.242574 -1.168948 -0.005268 H 0.051067 -2.230981 -0.005322 N 1.577930 -0.782587 -0.016681 N 0.935324 1.473333 0.001086 O 3.142773 0.897126 0.020538 C -2.190198 -0.629460 0.000266 N -1.343134 2.231612 -0.001514 H -1.241598 2.826046 0.834608 H -2.303584 1.831639 -0.009154 C 2.645864 -1.791109 -0.011076 H 3.324442 -1.618666 -0.848386 H 3.206940 -1.745699 0.925348 H 2.188919 -2.774054 -0.114322 O -2.380546 -1.953497 0.025975 H -3.337733 -2.141512 0.028728 H -1.232987 2.836958 -0.828466 O -3.125929 0.174155 -0.017156 H 1.214825 2.449317 0.018829 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCc4_2_1.log 21 Optimized geometry from p5r_1m5dhmCc4_2_1.log C 1.959338 0.548721 -0.004921 C -0.410528 1.130480 -0.058604 C -0.771289 -0.222534 -0.023051 C 0.241665 -1.166205 -0.008428 H 0.048945 -2.228258 -0.012669 N 1.576179 -0.783164 -0.010367 N 0.936986 1.474512 -0.014437 O 3.143497 0.894559 0.008975 C -2.189307 -0.629079 -0.015633 N -1.342177 2.229597 0.065022 H -1.240138 2.731023 0.960915 H -2.302637 1.833366 0.017049 C 2.642547 -1.793357 0.011964 H 3.321232 -1.636367 -0.828234 H 3.203596 -1.732950 0.947450 H 2.183365 -2.776876 -0.073987 O -2.379813 -1.951890 0.051911 H -3.337248 -2.138515 0.058516 H -1.235051 2.919482 -0.692158 O -3.125470 0.173076 -0.061296 H 1.220746 2.448367 -0.063088 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmC1d.log 21 Optimized geometry from p5r_1m5dhmC1d.log C -1.988960 0.525903 0.001987 C 0.386820 1.189585 -0.001184 C 0.781822 -0.201236 -0.001068 C -0.273055 -1.156032 -0.009584 H -0.103010 -2.221902 -0.025585 N -1.604625 -0.775628 -0.008644 N -0.942209 1.458235 -0.002072 O -3.166092 0.914847 0.013302 C 2.127155 -0.582699 0.004937 N 1.217310 2.216888 -0.001982 H 0.864265 3.167887 -0.003024 H 2.218852 2.064805 -0.002013 C -2.665579 -1.795370 -0.002498 H -3.233505 -1.736237 0.928236 H -3.335059 -1.633315 -0.848708 H -2.201100 -2.776033 -0.087866 O 2.582568 -1.844089 0.006493 H 1.884795 -2.517674 0.045650 H -1.247013 2.429218 -0.000807 O 3.116475 0.324206 -0.005719 H 3.985616 -0.113827 0.014870 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCa1_4.log 21 Optimized geometry from p5r_1m5dhmCa1_4.log C 1.992118 0.518345 0.002104 C -0.375044 1.202582 0.007186 C -0.777520 -0.185307 -0.009619 C 0.261603 -1.146156 -0.021505 H 0.056209 -2.205097 -0.035472 N 1.593889 -0.782001 -0.016944 N 0.954900 1.460278 0.004340 O 3.173466 0.892807 0.016311 C -2.118104 -0.578886 0.003893 N -1.207701 2.226863 0.024856 H -0.861884 3.180271 0.044850 H -2.208037 2.060464 0.021737 C 2.645425 -1.811634 -0.013650 H 3.316025 -1.653586 -0.859673 H 3.213860 -1.759283 0.917123 H 2.170532 -2.786989 -0.101056 O -3.130340 0.306641 -0.125057 H -3.917806 0.027037 0.376955 H 1.267953 2.428910 0.015437 O -2.402987 -1.891950 0.096922 H -3.316442 -2.081359 -0.181523 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCa1_3.log 21 Optimized geometry from p5r_1m5dhmCa1_3.log C 1.985285 0.528072 -0.022533 C -0.387413 1.195718 0.003064 C -0.781512 -0.195608 0.041711 C 0.268751 -1.147318 0.100423 H 0.087158 -2.207018 0.201481 N 1.598701 -0.773248 0.043639 N 0.940914 1.462498 -0.013386 O 3.162101 0.911010 -0.083217 C -2.124062 -0.584648 -0.012880 N -1.223561 2.216965 -0.024880 H -0.879158 3.170019 -0.071717 H -2.223743 2.052132 -0.008206 C 2.658279 -1.794350 0.045544 H 3.213993 -1.753118 -0.893370 H 3.338599 -1.617099 0.880125 H 2.192755 -2.772151 0.154236 O -3.122669 0.299205 0.158988 H -3.960510 -0.063318 -0.180189 H 1.246851 2.432691 -0.050072 O -2.546750 -1.856244 -0.131325 H -1.885748 -2.428609 -0.557444 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCa4_4.log 21 Optimized geometry from p5r_1m5dhmCa4_4.log C -1.949621 0.572519 -0.037806 C 0.442736 1.109194 -0.121057 C 0.762320 -0.266106 -0.019686 C -0.277662 -1.169526 0.020856 H -0.098361 -2.235715 0.022212 N -1.596488 -0.770133 0.033158 N -0.906429 1.468627 -0.062644 O -3.125984 0.940797 -0.071656 C 2.133122 -0.819788 -0.028149 N 1.352511 2.188484 0.244123 H 1.181376 3.030689 -0.321517 H 2.325236 1.889438 0.079599 C -2.686167 -1.756373 0.048515 H -3.357872 -1.553317 0.884296 H -3.247588 -1.711241 -0.887397 H -2.250304 -2.747088 0.166589 O 3.080090 0.122382 -0.236407 H 3.965069 -0.286590 -0.214635 H -1.176903 2.434851 -0.225822 O 2.407813 -2.001663 0.130609 H 1.268460 2.458480 1.237810 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCa2_6.log 21 Optimized geometry from p5r_1m5dhmCa2_6.log C 1.854124 0.472832 -0.001681 C -0.459450 1.177155 0.000628 C -0.853477 -0.173147 0.000662 C 0.167298 -1.178876 0.000353 H -0.031590 -2.236575 -0.001647 N 1.511211 -0.804175 -0.001626 N 0.899218 1.450311 -0.000392 O 3.090623 0.943251 -0.001173 C -2.251414 -0.513342 0.000044 N -1.273515 2.224520 0.001127 H -0.917163 3.172568 0.000632 H -2.273851 2.045011 0.001929 C 2.551935 -1.858083 0.003765 H 3.190105 -1.746546 -0.875290 H 3.140927 -1.786685 0.920606 H 2.050898 -2.821768 -0.034304 O -2.481635 -1.857142 -0.002278 H -3.444574 -2.001256 -0.003167 H 1.225961 2.413040 0.000124 O -3.201003 0.295092 0.001147 H 3.782903 0.258787 -0.006827 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCa3_5.log 21 Optimized geometry from p5r_1m5dhmCa3_5.log C 1.855304 0.457836 0.000104 C -0.454142 1.174338 -0.005958 C -0.854144 -0.173028 -0.005920 C 0.160599 -1.186165 -0.017215 H -0.043512 -2.242858 -0.027702 N 1.502148 -0.814181 -0.010965 N 0.909465 1.445440 -0.007484 O 3.144468 0.751627 0.013997 C -2.254786 -0.504648 0.004232 N -1.262705 2.226275 -0.005027 H -2.263943 2.051286 -0.003942 H -0.902660 3.172901 -0.001047 C 2.555397 -1.853651 0.000638 H 3.225973 -1.700400 -0.845010 H 3.112772 -1.797580 0.936531 H 2.066599 -2.821025 -0.085627 O -2.492788 -1.846754 0.010919 H -3.456518 -1.985417 0.020491 H 1.225517 2.412225 -0.025044 O -3.199320 0.309341 0.007480 H 3.325161 1.706326 0.081236 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCc4_2_2.log 21 Optimized geometry from p5r_1m5dhmCc4_2_2.log C -1.953386 0.562515 -0.000841 C 0.423556 1.116706 -0.030533 C 0.774888 -0.241214 -0.027315 C -0.254167 -1.169605 -0.047105 H -0.098577 -2.234794 -0.137965 N -1.584032 -0.772757 -0.012880 N -0.919415 1.475054 0.014772 O -3.132925 0.921868 0.000340 C 2.204006 -0.639294 -0.043607 N 1.362308 2.206060 0.127844 H 1.213727 2.947564 -0.571178 H 2.316441 1.817153 -0.010953 C -2.661246 -1.772505 -0.021235 H -3.328267 -1.603826 0.825943 H -3.231781 -1.709011 -0.950599 H -2.213364 -2.761291 0.065153 O 2.550140 -1.915370 0.176297 H 1.815220 -2.482178 0.464341 H 1.312478 2.641557 1.061684 O 3.106788 0.172780 -0.251264 H -1.191827 2.452485 -0.033750 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCa3_6.log 21 Optimized geometry from p5r_1m5dhmCa3_6.log C 1.855407 0.457777 -0.000662 C -0.454082 1.174415 0.001739 C -0.854142 -0.172953 0.004150 C 0.160645 -1.186053 0.009801 H -0.043781 -2.242661 0.014293 N 1.502068 -0.814292 -0.002653 N 0.909457 1.445447 0.002373 O 3.144530 0.752128 0.006710 C -2.254772 -0.504628 -0.001258 N -1.262735 2.226262 0.000718 H -0.902731 3.172881 -0.006986 H -2.263967 2.051209 0.000052 C 2.555129 -1.854050 -0.003702 H 3.227228 -1.688019 -0.845625 H 3.110882 -1.811970 0.933966 H 2.067002 -2.820359 -0.105638 O -2.492760 -1.846713 -0.000862 H -3.456495 -1.985586 -0.006242 H 1.225571 2.411946 0.031385 O -3.199300 0.309390 -0.005563 H 3.325876 1.705146 -0.080958 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCd4_1_4.log 21 Optimized geometry from p5r_1m5dhmCd4_1_4.log C 1.953082 0.562638 -0.006302 C -0.423827 1.114901 0.031508 C -0.774654 -0.242508 0.028461 C 0.254950 -1.171025 0.055904 H 0.099412 -2.236601 0.143492 N 1.585117 -0.771825 0.043858 N 0.918344 1.474281 -0.018403 O 3.132156 0.922375 -0.037057 C -2.204145 -0.639917 0.036004 N -1.363506 2.205923 -0.105990 H -1.213701 2.935801 0.605191 H -2.317152 1.813883 0.028540 C 2.663589 -1.769872 0.036669 H 3.216460 -1.721370 -0.904365 H 3.346038 -1.586460 0.868314 H 2.218107 -2.757478 0.145596 O -3.107400 0.170475 0.248256 H -1.813600 -2.478161 -0.486018 H -1.316163 2.656585 -1.032748 O -2.550009 -1.913268 -0.198061 H 1.188969 2.453195 -0.002834 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCa2_3.log 21 Optimized geometry from p5r_1m5dhmCa2_3.log C 1.847986 0.498310 -0.003937 C -0.490460 1.139324 -0.009828 C -0.843024 -0.220581 -0.009044 C 0.209792 -1.195058 -0.017835 H 0.029923 -2.256547 -0.011344 N 1.542715 -0.787619 -0.001884 N 0.865373 1.445421 -0.021396 O 3.071367 1.001146 0.009925 C -2.199996 -0.714958 -0.002007 N -1.307893 2.188246 -0.006165 H -0.945152 3.133666 -0.012160 H -2.309021 2.038775 0.000373 C 2.613973 -1.809811 0.023921 H 3.248543 -1.697221 -0.857519 H 3.200006 -1.703733 0.939208 H 2.142730 -2.789195 0.005886 O -3.172462 0.243429 0.051740 H -4.040545 -0.197343 0.050511 H 1.167434 2.416028 -0.019372 O -2.499314 -1.917267 -0.035011 H 3.778358 0.331418 0.009677 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCc3_3.log 21 Optimized geometry from p5r_1m5dhmCc3_3.log C 1.849902 0.482709 -0.001375 C -0.484760 1.137079 -0.019331 C -0.843667 -0.220112 -0.017331 C 0.202955 -1.202202 -0.040232 H 0.017807 -2.262854 -0.038443 N 1.533508 -0.798384 -0.009612 N 0.876180 1.440805 -0.034123 O 3.129866 0.812534 0.027198 C -2.204189 -0.706385 0.003068 N -1.296994 2.190390 -0.016050 H -0.931025 3.134529 -0.018093 H -2.298813 2.045062 -0.009942 C 2.614808 -1.807789 0.026656 H 3.278558 -1.659128 -0.825403 H 3.174036 -1.709519 0.957895 H 2.153630 -2.790799 -0.029902 O -3.169957 0.257212 0.072872 H -4.040619 -0.178378 0.080373 H 3.283368 1.771533 0.098604 O -2.510573 -1.906557 -0.031462 H 1.169221 2.414559 -0.054186 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCa3_7.log 21 Optimized geometry from p5r_1m5dhmCa3_7.log C 1.850118 0.482731 0.001175 C -0.484767 1.137142 0.014996 C -0.843630 -0.219932 0.015640 C 0.202960 -1.202113 0.033879 H 0.017029 -2.262506 0.022417 N 1.533521 -0.798374 -0.002726 N 0.876277 1.440760 0.029454 O 3.130196 0.813078 -0.007992 C -2.204257 -0.706301 0.000674 N -1.296852 2.190601 0.010175 H -2.298699 2.045572 0.003878 H -0.930570 3.134613 0.007283 C 2.614220 -1.808593 -0.029060 H 3.271347 -1.614160 -0.876818 H 3.180797 -1.761917 0.901967 H 2.152365 -2.787160 -0.136846 O -3.170223 0.257093 -0.068190 H -4.040921 -0.178490 -0.071794 H 1.169361 2.414315 0.057687 O -2.510429 -1.906360 0.039355 H 3.284451 1.770727 -0.095311 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCa2_5.log 21 Optimized geometry from p5r_1m5dhmCa2_5.log C 1.843717 0.487610 -0.017797 C -0.476878 1.166980 0.017288 C -0.860324 -0.188524 0.046267 C 0.175978 -1.178584 0.111750 H 0.012282 -2.218355 0.344910 N 1.517337 -0.790990 0.047292 N 0.880235 1.452429 0.001659 O 3.072096 0.964879 -0.112794 C -2.263929 -0.527694 -0.005741 N -1.295652 2.209907 -0.003142 H -2.294660 2.024035 0.024798 H -0.943689 3.158231 -0.055760 C 2.570412 -1.832259 0.040617 H 3.147469 -1.762350 -0.884007 H 3.216790 -1.707075 0.911678 H 2.083211 -2.802746 0.089991 O -2.620939 -1.837864 -0.159749 H -1.878128 -2.407699 -0.418243 H 1.196975 2.418437 -0.023081 O -3.195999 0.290721 0.094155 H 3.771191 0.291038 -0.038161 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCa5_1.log 21 Optimized geometry from p5r_1m5dhmCa5_1.log C 1.853898 0.660882 0.029925 C -0.489794 0.986298 -0.593510 C -0.694054 -0.426823 -0.482752 C 0.382889 -1.215961 -0.118582 H 0.266623 -2.289847 -0.017485 N 1.602416 -0.715068 0.131039 N 0.765787 1.439562 -0.334685 O 2.952331 1.144769 0.249134 C -2.002096 -0.998432 -0.720113 N -1.431016 1.842926 -0.929171 H -1.246019 2.839484 -0.981379 H -2.375942 1.513535 -1.096312 C 2.741398 -1.570555 0.521719 H 3.525488 -1.490370 -0.232276 H 3.122724 -1.241157 1.488552 H 2.389794 -2.598082 0.587759 O -2.920380 0.624009 2.118414 H -3.269788 0.621025 1.214713 H 0.965679 2.437327 -0.401930 O -2.373548 -2.138998 -0.674384 H -1.959540 0.585448 2.002660 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCa3_3.log 21 Optimized geometry from p5r_1m5dhmCa3_3.log C 1.844671 0.472093 -0.019028 C -0.471135 1.165421 0.025613 C -0.860842 -0.187094 0.052047 C 0.168905 -1.184455 0.126345 H -0.000784 -2.221616 0.366979 N 1.507971 -0.801450 0.055224 N 0.891139 1.447765 0.017938 O 3.125590 0.777069 -0.114051 C -2.266259 -0.519339 -0.010852 N -1.284477 2.212823 0.000706 H -2.284524 2.031371 0.023115 H -0.928944 3.159732 -0.052886 C 2.570844 -1.830880 0.041546 H 3.106061 -1.788565 -0.907830 H 3.258441 -1.654247 0.868965 H 2.094509 -2.801859 0.155617 O -2.626468 -1.827535 -0.169540 H -1.882532 -2.399717 -0.419913 H 1.199549 2.417102 -0.010317 O -3.195364 0.302834 0.082941 H 3.288629 1.730415 -0.229642 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCc1_6.log 21 Optimized geometry from p5r_1m5dhmCc1_6.log C -1.856065 0.522189 0.019418 C 0.341299 1.211756 0.003409 C 0.800925 -0.174756 -0.034295 C -0.218913 -1.147436 -0.092092 H -0.027309 -2.206706 -0.183065 N -1.544978 -0.783548 -0.050168 N -0.969676 1.506026 0.033513 O -3.162617 0.794533 0.076094 C 2.150578 -0.544818 0.018261 N 1.183828 2.242075 0.021160 H 0.809258 3.181573 0.062234 H 2.185000 2.099049 -0.002781 C -2.607014 -1.808575 -0.064414 H -3.162200 -1.772365 0.874118 H -3.281044 -1.624693 -0.901631 H -2.135748 -2.782648 -0.178371 O 3.141167 0.349524 -0.183123 H 3.979881 0.005446 0.171490 H -3.288306 1.758579 0.125505 O 2.594089 -1.818206 0.136305 H 1.990280 -2.367079 0.665030 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCc1_5.log 21 Optimized geometry from p5r_1m5dhmCc1_5.log C 1.862097 0.514412 0.000380 C -0.330919 1.217406 -0.013754 C -0.796700 -0.164990 0.007838 C 0.213802 -1.146924 0.014619 H 0.001089 -2.204644 0.028402 N 1.541749 -0.791665 0.005084 N 0.982058 1.503846 -0.010090 O 3.171387 0.781635 0.006648 C -2.143348 -0.540959 0.001070 N -1.170201 2.250772 -0.039448 H -0.794270 3.190344 -0.057269 H -2.171653 2.106804 -0.033016 C 2.596519 -1.824507 0.011623 H 3.260969 -1.670444 -0.839029 H 3.164300 -1.764007 0.941381 H 2.117195 -2.798036 -0.068038 O -3.149448 0.355031 0.142245 H -3.932810 0.086733 -0.371577 H 3.300051 1.746454 -0.007611 O -2.456541 -1.853045 -0.104666 H -3.351991 -2.029471 0.233475 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCa4_3.log 21 Optimized geometry from p5r_1m5dhmCa4_3.log C -1.941605 0.533444 -0.086428 C 0.443585 1.143568 -0.105135 C 0.784297 -0.235321 -0.000874 C -0.230441 -1.159392 0.039238 H -0.024682 -2.222075 0.042605 N -1.555553 -0.798432 0.028323 N -0.919059 1.452055 -0.124136 O -3.126034 0.868791 -0.155223 C 2.170590 -0.765834 -0.034575 N 1.247641 2.189034 0.555031 H 1.071685 3.110303 0.133340 H 2.254700 2.011093 0.458453 C -2.620394 -1.811990 0.039156 H -3.305150 -1.617855 0.866244 H -3.171169 -1.786193 -0.903558 H -2.160699 -2.790099 0.170903 O 3.075263 -0.116374 -0.804039 H 2.657231 0.489661 -1.442656 H -1.214050 2.411010 -0.290595 O 2.526681 -1.751411 0.594088 H 1.037458 2.260662 1.563848 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCb1_1.log 21 Optimized geometry from p5r_1m5dhmCb1_1.log C 1.859175 0.545423 -0.000221 C -0.343909 1.221085 -0.012008 C -0.798480 -0.164799 0.008619 C 0.221649 -1.135173 0.016822 H 0.020020 -2.195007 0.031209 N 1.548700 -0.767398 0.008966 N 0.964105 1.520749 -0.010558 O 3.138325 0.942506 -0.001248 C -2.141160 -0.554071 0.000299 N -1.192787 2.247293 -0.034925 H -0.823807 3.189625 -0.052281 H -2.192945 2.095384 -0.028444 C 2.599633 -1.805689 0.011739 H 3.230397 -1.693870 -0.873434 H 3.197025 -1.725990 0.923261 H 2.116952 -2.779897 -0.017071 O -3.155163 0.333124 0.136412 H -3.937077 0.055134 -0.374470 H 3.772576 0.206035 0.011713 O -2.441415 -1.868763 -0.103048 H -3.338690 -2.051512 0.226702 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCc4_7.log 21 Optimized geometry from p5r_1m5dhmCc4_7.log C -1.827883 0.548930 -0.012335 C 0.374583 1.148989 -0.038242 C 0.793367 -0.205473 -0.007095 C -0.189649 -1.168168 0.006020 H 0.016322 -2.228079 -0.000276 N -1.529505 -0.802545 0.013063 N -0.955278 1.506633 -0.025912 O -3.142667 0.793445 -0.020823 C 2.217134 -0.591121 -0.023851 N 1.300863 2.265290 0.085722 H 1.152676 2.963718 -0.653871 H 2.269441 1.906718 0.011827 C -2.594444 -1.814417 0.012740 H -3.267836 -1.650985 0.856027 H -3.160415 -1.772217 -0.920859 H -2.129914 -2.794568 0.110882 O 2.436283 -1.912492 0.056888 H 3.396992 -2.078942 0.036720 H -3.288345 1.755808 -0.041788 O 3.138541 0.225272 -0.101184 H 1.202615 2.750658 0.988757 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCb1_6.log 21 Optimized geometry from p5r_1m5dhmCb1_6.log C -1.859101 0.545430 0.003019 C 0.343972 1.221057 0.009046 C 0.798479 -0.164791 -0.009260 C -0.221640 -1.135174 -0.020531 H -0.020152 -2.195020 -0.036707 N -1.548714 -0.767235 -0.014317 N -0.964055 1.520833 0.011997 O -3.138323 0.942281 0.013815 C 2.141219 -0.554174 0.002776 N 1.192857 2.247418 0.025536 H 0.823788 3.189738 0.041963 H 2.193022 2.095795 0.017896 C -2.599659 -1.805352 -0.018741 H -3.189503 -1.739231 0.898833 H -3.237694 -1.681125 -0.896958 H -2.117290 -2.779031 -0.065995 O 3.155267 0.332762 -0.133087 H 3.936616 0.055928 0.379263 H -3.772263 0.205471 0.004080 O 2.441093 -1.868689 0.108788 H 3.338942 -2.052451 -0.218873 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCb3_2.log 21 Optimized geometry from p5r_1m5dhmCb3_2.log C 1.830724 0.539377 0.000147 C -0.522864 1.092442 -0.004931 C -0.817236 -0.261720 -0.007342 C 0.209808 -1.201930 -0.009836 H 0.053195 -2.268330 -0.008853 N 1.558673 -0.766981 -0.003338 N 0.845904 1.449731 -0.004573 O 3.046029 1.032737 0.008164 C -2.229758 -0.771145 0.001048 N -1.487432 2.120623 -0.017500 H -1.455569 2.664582 -0.882644 H -1.376042 2.763498 0.768718 C 2.650547 -1.763254 0.014596 H 3.286934 -1.632607 -0.863571 H 3.231779 -1.663512 0.934280 H 2.201713 -2.753165 -0.020023 O -3.204567 0.137092 0.055330 H -2.790530 1.063799 0.055190 H 3.754803 0.362778 -0.005294 O -2.487070 -1.969175 -0.033092 H 1.111237 2.431492 -0.005219 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCc3_2.log 21 Optimized geometry from p5r_1m5dhmCc3_2.log C 1.834787 0.521559 0.004224 C -0.515319 1.093316 -0.007835 C -0.818125 -0.260251 -0.007885 C 0.201315 -1.206862 -0.011613 H 0.036814 -2.272201 -0.007951 N 1.548200 -0.780609 -0.013342 N 0.860438 1.444257 -0.001159 O 3.104455 0.846275 0.022584 C -2.233816 -0.761173 0.006081 N -1.472656 2.127111 -0.031849 H -1.360096 2.779004 0.746583 H -1.441491 2.659074 -0.904448 C 2.644511 -1.769964 0.000076 H 3.316888 -1.584315 -0.838237 H 3.193425 -1.703641 0.941034 H 2.201102 -2.758106 -0.100007 O -3.203209 0.152980 0.057722 H -2.784198 1.076915 0.051528 H 3.267039 1.807417 0.053223 O -2.498651 -1.957736 -0.020045 H 1.117765 2.428638 0.002352 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCb1_3.log 21 Optimized geometry from p5r_1m5dhmCb1_3.log C 1.853422 0.552723 -0.017327 C -0.354265 1.214877 -0.006091 C -0.802851 -0.174852 0.030958 C 0.227094 -1.136434 0.080131 H 0.046758 -2.198330 0.160248 N 1.552462 -0.760027 0.040254 N 0.951722 1.522115 -0.030603 O 3.128449 0.958189 -0.067547 C -2.148682 -0.557720 -0.013109 N -1.206112 2.238112 -0.027172 H -0.838122 3.180305 -0.065852 H -2.206106 2.087413 -0.006986 C 2.609705 -1.791405 0.054895 H 3.179911 -1.750547 -0.876525 H 3.265015 -1.637658 0.915338 H 2.135278 -2.766405 0.142165 O -3.146606 0.330300 0.173462 H -3.982534 -0.025848 -0.175951 H 3.769728 0.228349 -0.037607 O -2.583340 -1.833953 -0.119998 H -1.951002 -2.398096 -0.596261 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCc4_8.log 21 Optimized geometry from p5r_1m5dhmCc4_8.log C -1.818941 0.571366 -0.031105 C 0.404844 1.121856 -0.094769 C 0.784736 -0.253039 -0.000564 C -0.229540 -1.177908 0.026844 H -0.039843 -2.242372 0.038133 N -1.553124 -0.789595 0.006733 N -0.920326 1.501297 -0.058753 O -3.128346 0.846529 -0.037580 C 2.163618 -0.784110 -0.015607 N 1.322678 2.222888 0.194585 H 1.283228 2.518418 1.182060 H 1.090390 3.043106 -0.377635 C -2.643173 -1.775293 0.016902 H -3.298576 -1.601522 0.872363 H -3.222097 -1.707851 -0.906683 H -2.202091 -2.767617 0.097900 O 3.094739 0.172816 -0.233189 H 3.984447 -0.226062 -0.221570 H -3.253280 1.811296 -0.075226 O 2.464982 -1.961412 0.144851 H 2.292969 1.949779 -0.010170 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCb4_7.log 21 Optimized geometry from p5r_1m5dhmCb4_7.log C -1.824560 0.582008 -0.011665 C 0.387865 1.150079 -0.028071 C 0.794144 -0.205892 -0.006767 C -0.198424 -1.158092 0.001322 H -0.004319 -2.220027 -0.007472 N -1.538626 -0.777482 0.007058 N -0.934768 1.523149 -0.020199 O -3.111297 0.959578 -0.022295 C 2.215274 -0.606351 -0.021684 N 1.326112 2.258989 0.075906 H 1.184064 2.946011 -0.675626 H 2.291330 1.890656 0.008794 C -2.601191 -1.792212 0.013175 H -3.253570 -1.655847 0.880646 H -3.184226 -1.746648 -0.911738 H -2.136457 -2.774044 0.086276 O 2.419158 -1.929620 0.055747 H 3.377986 -2.107047 0.036784 H -3.732638 0.212607 -0.015784 O 3.144580 0.200572 -0.094619 H 1.230620 2.760274 0.970255 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCc4_6.log 21 Optimized geometry from p5r_1m5dhmCc4_6.log C -1.821093 0.559874 0.000226 C 0.387993 1.136583 -0.043796 C 0.795769 -0.224167 -0.012569 C -0.201333 -1.172720 -0.037730 H -0.028601 -2.237990 -0.101976 N -1.536497 -0.792077 -0.064115 N -0.937088 1.507238 0.019097 O -3.132196 0.816820 0.036699 C 2.230319 -0.600150 -0.048039 N 1.324865 2.237164 0.145115 H 1.091218 3.027689 -0.467190 H 2.278567 1.910778 -0.086375 C -2.611801 -1.793472 -0.058427 H -3.157124 -1.761772 0.887962 H -3.299886 -1.607151 -0.884393 H -2.160424 -2.776788 -0.183250 O 2.610509 -1.852175 0.259081 H 1.891378 -2.407255 0.604183 H -3.269963 1.780068 0.070073 O 3.107742 0.207767 -0.352114 H 1.328311 2.591167 1.112961 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCd2_8.log 21 Optimized geometry from p5r_1m5dhmCd2_8.log C -1.816439 0.602664 -0.031855 C 0.416072 1.122747 -0.079465 C 0.785251 -0.253110 0.000801 C -0.237089 -1.167940 0.021226 H -0.058243 -2.234074 0.026116 N -1.561390 -0.766257 0.000273 N -0.901798 1.516159 -0.051124 O -3.094438 1.011575 -0.048435 C 2.160721 -0.797398 -0.014808 N 1.346519 2.218056 0.187899 H 2.313476 1.932309 -0.015249 H 1.312625 2.530048 1.170249 C -2.647254 -1.756568 0.022217 H -3.281954 -1.606398 0.900331 H -3.242644 -1.691939 -0.893160 H -2.205145 -2.749604 0.082812 O 3.099524 0.150994 -0.232412 H 3.986223 -0.254670 -0.221949 H 1.120432 3.031641 -0.396309 O 2.449920 -1.977195 0.144941 H -3.735702 0.281624 -0.033617 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCb4_6.log 21 Optimized geometry from p5r_1m5dhmCb4_6.log C -1.817718 0.591788 0.002414 C 0.401051 1.136712 -0.026147 C 0.796661 -0.223777 -0.011604 C -0.209106 -1.163007 -0.040508 H -0.047058 -2.228842 -0.116860 N -1.545678 -0.767430 -0.057795 N -0.916962 1.522913 0.025124 O -3.098764 0.983857 0.033791 C 2.228906 -0.614784 -0.049447 N 1.349150 2.231202 0.140886 H 1.121604 3.012644 -0.485686 H 2.299996 1.893303 -0.085198 C -2.617545 -1.772950 -0.058651 H -3.178538 -1.740404 0.880503 H -3.287531 -1.613316 -0.908044 H -2.164407 -2.757663 -0.161429 O 2.593169 -1.870286 0.259674 H 1.865957 -2.415399 0.604249 H -3.730687 0.245813 0.016905 O 3.113951 0.182685 -0.355959 H 1.354749 2.603118 1.101660 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCc4_9_b.log 21 Optimized geometry from p5r_1m5dhmCc4_9_b.log C -1.811603 0.533386 0.067342 C 0.403365 1.144899 0.059985 C 0.804711 -0.224405 -0.031856 C -0.183238 -1.173717 -0.053132 H 0.028774 -2.234566 -0.045167 N -1.517762 -0.813497 -0.016769 N -0.934010 1.486862 0.079860 O -3.123873 0.779219 0.140565 C 2.202036 -0.731473 0.022373 N 1.233524 2.235121 -0.482459 H 1.085894 2.366506 -1.495214 H 2.237975 2.084037 -0.337058 C -2.585064 -1.824348 -0.002565 H -3.135859 -1.779455 0.939227 H -3.269165 -1.655633 -0.836146 H -2.123809 -2.804972 -0.108998 O 3.075170 -0.096534 0.838652 H 2.635987 0.495552 1.475888 H -3.269240 1.739561 0.206599 O 2.594227 -1.687325 -0.631018 H 0.991748 3.120636 -0.022037 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCc4_3.log 21 Optimized geometry from p5r_1m5dhmCc4_3.log C -1.806842 0.546160 -0.064284 C 0.412645 1.130773 -0.054408 C 0.797461 -0.242261 0.036782 C -0.199094 -1.181791 0.057015 H 0.002050 -2.244783 0.046944 N -1.528293 -0.805141 0.020731 N -0.919142 1.490774 -0.074581 O -3.116097 0.804955 -0.140721 C 2.192496 -0.744122 -0.028473 N 1.268485 2.203887 0.480518 H 1.083564 3.085593 -0.012839 H 2.269924 2.005438 0.377073 C -2.606983 -1.803970 0.001188 H -3.291794 -1.629088 0.832771 H -3.154116 -1.751531 -0.942429 H -2.156877 -2.789774 0.107490 O 3.063303 -0.056818 -0.807399 H 2.613242 0.541907 -1.431179 H -3.252508 1.766491 -0.209154 O 2.591264 -1.724612 0.582387 H 1.093311 2.372175 1.483595 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCd1_7.log 21 Optimized geometry from p5r_1m5dhmCd1_7.log C -1.977414 0.600272 -0.019303 C 0.277187 1.135272 0.018532 C 0.735799 -0.219518 -0.000626 C -0.325715 -1.149933 0.006330 H -0.144868 -2.215772 0.012692 N -1.613807 -0.747900 0.005107 N -0.959317 1.525818 0.005707 O -3.180515 0.930259 -0.053997 C 2.075938 -0.641863 -0.009946 N 1.249593 2.241872 0.085449 H 1.036088 2.948000 -0.630522 H 2.215499 1.899868 -0.049869 C -2.702344 -1.739263 0.007983 H -3.354248 -1.553042 0.862646 H -3.280465 -1.644047 -0.912721 H -2.270143 -2.735725 0.078430 O 3.100548 0.236434 -0.210139 H 3.841806 0.049019 0.394629 H 1.194237 2.702048 1.004082 O 2.366694 -1.959430 0.117913 H 3.232292 -2.156796 -0.281241 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmC4a.log 21 Optimized geometry from p5r_1m5dhmC4a.log C 1.977578 0.599994 -0.002740 C -0.278825 1.133095 0.012947 C -0.735598 -0.222987 -0.004818 C 0.327474 -1.152524 -0.012679 H 0.150327 -2.218632 -0.022387 N 1.617261 -0.745099 -0.009210 N 0.955099 1.526928 0.011847 O 3.179344 0.938564 -0.006398 C -2.075400 -0.637952 0.003563 N -1.257135 2.233634 0.045124 H -1.878059 2.210284 -0.774606 H -1.863495 2.169597 0.874027 C 2.707601 -1.734445 -0.014547 H 3.325353 -1.585421 -0.901526 H 3.321387 -1.598709 0.877366 H 2.276083 -2.733610 -0.023235 O -3.095452 0.241574 -0.168502 H -3.863966 -0.011415 0.374258 H -0.763730 3.134279 0.063201 O -2.360655 -1.958984 0.121243 H -3.233358 -2.154923 -0.262526 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCd5_1.log 21 Optimized geometry from p5r_1m5dhmCd5_1.log C 1.774128 0.920552 0.031238 C -0.483029 0.726568 0.474987 C -0.497941 -0.675717 0.290529 C 0.728191 -1.242650 -0.049406 H 0.831178 -2.308980 -0.220326 N 1.819946 -0.488076 -0.177769 N 0.560761 1.491122 0.354323 O 2.807370 1.576472 -0.080514 C -1.701895 -1.468266 0.440984 N -1.731655 1.405532 0.794011 H -1.556924 2.401028 0.969626 H -2.175103 0.998215 1.627989 C 3.128217 -1.068706 -0.533382 H 3.491817 -0.587002 -1.441828 H 3.829576 -0.887865 0.282324 H 3.003243 -2.137769 -0.696052 O -3.373725 1.051001 -1.296171 H -4.293214 1.266363 -1.073678 H -2.429719 1.303513 -0.021763 O -1.878376 -2.646829 0.292247 H -3.372392 0.096614 -1.474446 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCd1_9.log 21 Optimized geometry from p5r_1m5dhmCd1_9.log C -1.971349 0.607035 0.020688 C 0.287418 1.129792 0.011318 C 0.738709 -0.229101 -0.025088 C -0.329196 -1.150108 -0.081924 H -0.166888 -2.216758 -0.160357 N -1.618910 -0.736659 -0.047397 N -0.942914 1.530100 0.029047 O -3.168824 0.952386 0.071400 C 2.083702 -0.638268 0.033401 N 1.271273 2.225223 0.051041 H 1.877450 2.219054 -0.780046 H 1.891160 2.140078 0.868145 C -2.714057 -1.720419 -0.068245 H -3.277637 -1.652454 0.864072 H -3.377955 -1.504169 -0.906462 H -2.289546 -2.716899 -0.176470 O 3.084619 0.230466 -0.244815 H 3.915449 -0.084218 0.152241 H 0.781517 3.126764 0.099185 O 2.482949 -1.933436 0.137806 H 1.918992 -2.430954 0.754816 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCe5_2.log 21 Optimized geometry from p5r_1m5dhmCe5_2.log C 1.789408 0.885181 0.020251 C -0.471743 0.766078 0.469065 C -0.531408 -0.636674 0.297314 C 0.677875 -1.246083 -0.027842 H 0.749086 -2.317037 -0.183768 N 1.793813 -0.527914 -0.159195 N 0.594764 1.496734 0.338132 O 2.840275 1.508925 -0.110039 C -1.760453 -1.389884 0.452605 N -1.698653 1.484962 0.783786 H -1.499650 2.480428 0.930236 H -2.143058 1.108510 1.631691 C 3.086035 -1.156581 -0.491590 H 3.465708 -0.720735 -1.416445 H 3.790667 -0.964582 0.318697 H 2.930221 -2.227195 -0.612267 O -1.973879 -2.562570 0.306063 H -2.400860 1.367025 -0.025887 H -2.771263 0.724320 -2.002094 O -3.345342 1.028186 -1.280413 H -3.857027 0.244250 -1.022929 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCe4_1.log 21 Optimized geometry from p5r_1m5dhmCe4_1.log C 1.997864 0.476722 0.009387 C -0.339006 1.250921 0.003109 C -0.793343 -0.114254 -0.009766 C 0.203222 -1.133351 -0.031551 H -0.025608 -2.185205 -0.082369 N 1.554712 -0.803690 -0.021330 N 1.000271 1.465127 0.011423 O 3.193695 0.809303 0.032728 C -2.174786 -0.326552 -0.005344 N -1.143251 2.300356 0.005011 H -0.771498 3.243680 0.012706 H -2.148481 2.161469 -0.008759 C 2.568455 -1.869320 -0.027223 H 3.247350 -1.728466 -0.869940 H 3.137105 -1.849849 0.905040 H 2.059702 -2.826581 -0.126004 O -3.175546 0.382177 -0.035992 H 1.351310 2.419982 0.019705 H -2.222164 -2.332776 0.803381 O -2.495561 -1.862235 -0.014147 H -3.464973 -1.973768 -0.111875 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCd2_10.log 21 Optimized geometry from p5r_1m5dhmCd2_10.log C 1.810753 0.564450 -0.061718 C -0.412835 1.146046 -0.055412 C -0.804665 -0.223176 0.029226 C 0.191181 -1.163547 0.043070 H -0.010618 -2.226091 0.030596 N 1.527254 -0.790718 0.002434 N 0.917602 1.502455 -0.066911 O 3.094519 0.945930 -0.129153 C -2.199057 -0.744602 -0.012889 N -1.261602 2.236345 0.453410 H -1.113410 2.402212 1.461013 H -2.263600 2.062579 0.316898 C 2.589392 -1.807419 -0.011939 H 3.153989 -1.759582 -0.947713 H 3.257088 -1.669372 0.843255 H 2.124842 -2.788552 0.069337 O -3.080167 -0.137426 -0.839974 H -2.651567 0.451485 -1.487149 H -1.037768 3.111690 -0.035343 O -2.578260 -1.690445 0.661446 H 3.720907 0.204075 -0.094007 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCb4_3.log 21 Optimized geometry from p5r_1m5dhmCb4_3.log C -1.804629 0.577359 -0.061685 C 0.423898 1.129867 -0.050923 C 0.797088 -0.243679 0.036112 C -0.208022 -1.172904 0.050991 H -0.018137 -2.237706 0.037780 N -1.537924 -0.782297 0.010697 N -0.900384 1.505195 -0.066709 O -3.083096 0.973850 -0.136606 C 2.189382 -0.757327 -0.022464 N 1.295707 2.199638 0.462022 H 1.121416 3.074891 -0.046880 H 2.294572 1.986773 0.362707 C -2.612781 -1.785932 -0.007955 H -3.282963 -1.638061 0.843546 H -3.171688 -1.732294 -0.946779 H -2.161041 -2.772714 0.077120 O 3.064557 -0.086687 -0.809341 H 2.620446 0.514445 -1.435127 H -3.720255 0.241063 -0.100683 O 2.578939 -1.733068 0.600953 H 1.123038 2.388779 1.461742 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCa5_2_3.log 21 Optimized geometry from p5r_1m5dhmCa5_2_3.log C 1.991976 0.485067 0.000706 C -0.346357 1.252368 -0.002232 C -0.800764 -0.117104 -0.000166 C 0.200906 -1.128488 0.003689 H -0.023439 -2.183232 0.022252 N 1.550603 -0.797090 -0.007561 N 0.991484 1.469356 -0.000965 O 3.186781 0.820171 0.008164 C -2.184299 -0.321571 -0.000510 N -1.152829 2.298804 -0.004062 H -0.783898 3.243415 -0.005159 H -2.157889 2.155960 -0.002569 C 2.566967 -1.860638 -0.002614 H 3.252031 -1.717995 -0.839812 H 3.127964 -1.838253 0.934242 H 2.062137 -2.819500 -0.105749 O -2.578097 -1.865539 -0.004484 H -2.309482 -2.344961 0.807238 H 1.339363 2.425606 0.002520 O -3.178198 0.394047 0.003971 H -2.246060 -2.365772 -0.779287 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCe4_2.log 21 Optimized geometry from p5r_1m5dhmCe4_2.log C -1.984734 0.561671 0.008871 C 0.420600 1.141656 -0.032436 C 0.754311 -0.257246 0.001409 C -0.334786 -1.177694 0.047407 H -0.170567 -2.243339 0.079647 N -1.652848 -0.752774 0.026633 N -0.901769 1.452911 0.002555 O -3.145867 1.000308 -0.002646 C 2.033683 -0.826389 -0.078706 N 1.269987 2.154031 -0.111677 H 0.929989 3.108376 -0.152973 H 2.267624 1.992206 -0.141534 C -2.749305 -1.733777 0.033897 H -3.413883 -1.536429 0.876794 H -3.314832 -1.668609 -0.897930 H -2.320513 -2.729323 0.133803 O 2.440570 -1.972260 -0.181457 H -1.174511 2.432492 -0.027030 H 3.435125 0.257618 1.136125 O 3.195387 0.245586 0.184185 H 3.994655 -0.030566 -0.312794 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCe3_1.log 21 Optimized geometry from p5r_1m5dhmCe3_1.log C 1.871078 0.474839 0.005604 C -0.286797 1.271044 0.003531 C -0.813321 -0.088631 -0.009343 C 0.152769 -1.125208 -0.025785 H -0.088400 -2.175282 -0.056997 N 1.498336 -0.812261 -0.021090 N 1.034637 1.507621 0.012544 O 3.191700 0.691399 0.026730 C -2.196004 -0.275177 -0.005540 N -1.095531 2.329371 0.005302 H -0.695979 3.259187 0.011751 H -2.101795 2.214115 -0.006174 C 2.509542 -1.887165 -0.028163 H 3.185629 -1.747130 -0.872170 H 3.073737 -1.867840 0.905720 H 1.991474 -2.839019 -0.127832 O -3.199896 0.436070 -0.033965 H 3.355355 1.650570 0.048612 H -2.324001 -2.285662 0.828004 O -2.538951 -1.836609 -0.017114 H -3.504530 -1.927144 -0.155240 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCb5_2_1.log 21 Optimized geometry from p5r_1m5dhmCb5_2_1.log C 1.868499 0.508529 0.007745 C -0.300621 1.276375 0.003385 C -0.815281 -0.087766 -0.010474 C 0.161191 -1.112248 -0.029387 H -0.067997 -2.164789 -0.065030 N 1.505351 -0.785551 -0.020439 N 1.016395 1.528200 0.014896 O 3.164956 0.851872 0.031500 C -2.195505 -0.290004 -0.005320 N -1.121416 2.325960 0.003683 H -0.731487 3.259797 0.010996 H -2.126273 2.200057 -0.009706 C 2.512929 -1.864217 -0.030225 H 3.171429 -1.749876 -0.894949 H 3.089945 -1.844046 0.897960 H 1.993178 -2.816714 -0.107497 O -2.519757 -1.857296 -0.014338 H -3.484177 -1.959872 -0.152571 H 3.764580 0.087520 0.025203 O -3.207528 0.408678 -0.034349 H -2.300144 -2.302403 0.831775 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCc5_1.log 21 Optimized geometry from p5r_1m5dhmCc5_1.log C 1.855728 0.551026 -0.015681 C -0.372115 1.158614 0.049799 C -0.775340 -0.240708 0.016139 C 0.285585 -1.179833 -0.002120 H 0.114700 -2.245391 -0.010054 N 1.596964 -0.765718 -0.003699 N 0.928848 1.498851 0.010502 O 3.152437 0.881507 -0.052827 C -2.066816 -0.787158 0.073642 N -1.233643 2.172419 0.139723 H -0.869936 3.116109 0.171823 H -2.231384 2.024186 0.172075 C 2.696670 -1.749695 -0.029363 H 3.256241 -1.651663 -0.960952 H 3.359483 -1.576459 0.819098 H 2.264186 -2.745816 0.039621 O -3.208329 0.305316 -0.207864 H -4.013560 0.042395 0.285438 H 3.235479 1.851177 -0.038937 O -2.501655 -1.933728 0.148458 H -3.442289 0.308357 -1.160428 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCb5_2_3.log 21 Optimized geometry from p5r_1m5dhmCb5_2_3.log C 1.861421 0.517047 0.002489 C -0.310549 1.276016 -0.003189 C -0.822588 -0.092204 -0.001070 C 0.159507 -1.110092 -0.001455 H -0.060774 -2.165931 0.005139 N 1.502480 -0.778850 -0.005693 N 1.005497 1.532204 0.001588 O 3.156199 0.865238 0.012084 C -2.205473 -0.287025 0.000749 N -1.133228 2.323492 -0.008204 H -0.744574 3.257917 -0.007862 H -2.137956 2.195305 -0.008773 C 2.515102 -1.853173 -0.008294 H 3.169202 -1.743839 -0.877057 H 3.095966 -1.820360 0.917129 H 2.000081 -2.808986 -0.074337 O -2.607732 -1.856547 0.002960 H -2.323572 -2.334374 0.808997 H 3.758914 0.103241 0.021253 O -3.208644 0.420029 0.002686 H -2.283635 -2.354075 -0.775549 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCb5_1.log 21 Optimized geometry from p5r_1m5dhmCb5_1.log C 1.852425 0.580336 -0.021622 C -0.383812 1.161297 0.054776 C -0.776809 -0.240632 0.018573 C 0.293138 -1.168344 0.007437 H 0.132393 -2.235371 0.005005 N 1.603263 -0.742573 -0.001267 N 0.911357 1.513397 0.009705 O 3.111863 1.040948 -0.065786 C -2.063043 -0.798484 0.064146 N -1.254348 2.167091 0.154718 H -0.897997 3.113599 0.185708 H -2.250660 2.010707 0.189215 C 2.698239 -1.734169 -0.015077 H 3.279778 -1.632173 -0.934653 H 3.335215 -1.592427 0.860808 H 2.261337 -2.729872 0.021095 O -3.212349 0.287564 -0.211597 H -4.018646 0.011418 0.272685 H 3.780777 0.337524 -0.113552 O -2.490227 -1.947377 0.138392 H -3.439227 0.302101 -1.165864 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmC5d.log 21 Optimized geometry from p5r_1m5dhmC5d.log C 2.001173 0.568249 -0.022084 C -0.230259 1.282781 0.043646 C -0.721426 -0.091510 0.063499 C 0.256069 -1.075875 0.048289 H 0.007692 -2.128290 0.072311 N 1.569813 -0.773910 0.008378 N 1.073405 1.555527 -0.000973 O 3.228080 0.795104 -0.069231 C -2.102235 -0.410906 0.196132 N -1.074623 2.323050 0.084115 H -0.693820 3.259755 0.059877 H -2.075962 2.192993 0.056712 C 2.587098 -1.834475 -0.016535 H 3.169117 -1.764297 -0.937234 H 3.253557 -1.722741 0.840177 H 2.084345 -2.799529 0.029448 O -2.390406 -1.850863 0.040254 H -3.148868 -2.146898 0.588922 H -2.543163 -2.132430 -0.892702 O -3.072760 0.378972 -0.291082 H -3.894890 0.293474 0.224633 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCc2_2.log 21 Optimized geometry from p5r_1m5dhmCc2_2.log C 1.790891 0.499319 -0.296077 C -0.387703 1.239511 -0.097937 C -0.857256 -0.136671 -0.027653 C 0.119016 -1.124692 -0.033424 H -0.138251 -2.175452 0.004285 N 1.423580 -0.840405 -0.117295 N 0.918996 1.508429 -0.172970 O 3.096322 0.729876 0.437770 C -2.264554 -0.489516 0.061282 N -1.242274 2.268616 -0.077328 H -0.884643 3.212571 -0.138368 H -2.238289 2.092186 -0.026637 C 2.449431 -1.896985 -0.193123 H 3.084563 -1.712741 -1.061428 H 3.053321 -1.890237 0.715319 H 1.950777 -2.859571 -0.296720 O -2.493123 -1.822200 0.180370 H -3.455339 -1.964329 0.231376 H 3.618738 1.435192 0.004815 O -3.201640 0.318346 0.040442 H 2.995582 0.951926 1.393453 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmC5b.log 21 Optimized geometry from p5r_1m5dhmC5b.log C -1.985205 0.604031 0.051230 C 0.268444 1.236230 -0.105588 C 0.705588 -0.152102 -0.091024 C -0.305160 -1.100439 -0.055102 H -0.084731 -2.160138 -0.074170 N -1.604711 -0.755951 -0.000467 N -1.024125 1.555584 -0.014987 O -3.199995 0.872074 0.147919 C 2.055963 -0.601161 -0.236110 N 1.132923 2.254312 -0.228618 H 3.167234 0.124786 1.391226 H 2.130778 2.120199 -0.283790 C -2.661325 -1.776726 0.033679 H -3.216343 -1.703775 0.970577 H -3.344541 -1.621476 -0.802790 H -2.198243 -2.759117 -0.046666 O 3.059743 0.285231 0.423851 H 3.940935 0.239648 -0.004915 H 0.767857 3.197467 -0.243833 O 2.347789 -1.900648 -0.099763 H 3.178329 -2.127462 -0.555693 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCb2_1_1.log 21 Optimized geometry from p5r_1m5dhmCb2_1_1.log C -1.788579 0.516522 -0.305193 C 0.415067 1.200135 -0.100079 C 0.846076 -0.187698 -0.015323 C -0.160028 -1.145019 -0.023838 H 0.080854 -2.200303 0.021165 N -1.455825 -0.831780 -0.119424 N -0.886620 1.496458 -0.190775 O -3.073212 0.797923 0.472677 C 2.215172 -0.686191 0.083307 N 1.273668 2.227374 -0.076854 H 0.910628 3.168982 -0.142677 H 2.269910 2.072903 -0.015500 C -2.506615 -1.861567 -0.207013 H -3.117596 -1.841856 0.696434 H -3.130298 -1.658588 -1.079628 H -2.032671 -2.836717 -0.310848 O 3.169994 0.272944 -0.004556 H 4.045507 -0.147145 0.075145 H -3.671337 1.373579 -0.045262 O 2.517429 -1.873155 0.228579 H -2.913804 1.225995 1.345775 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCb2_1.log 21 Optimized geometry from p5r_1m5dhmCb2_1.log C 1.793597 0.540852 -0.317616 C -0.425566 1.196176 -0.158070 C -0.840753 -0.191584 -0.035947 C 0.171147 -1.137532 -0.051529 H -0.059387 -2.195033 0.000903 N 1.466691 -0.812321 -0.153653 N 0.874734 1.502553 -0.257919 O 3.011233 0.951270 0.584664 C -2.206265 -0.701061 0.101616 N -1.293573 2.213761 -0.182823 H -0.937635 3.156777 -0.266940 H -2.286998 2.052993 -0.095478 C 2.520652 -1.839024 -0.239418 H 3.145110 -1.635324 -1.111787 H 3.130139 -1.816381 0.666709 H 2.053432 -2.817564 -0.340155 O -3.155912 0.261524 0.174235 H -4.027970 -0.162185 0.273201 H 3.859249 0.543794 0.315741 O -2.501010 -1.895530 0.163168 H 2.877727 0.799892 1.547819 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCc5_2_1.log 21 Optimized geometry from p5r_1m5dhmCc5_2_1.log C 1.986839 0.560950 0.003612 C -0.244372 1.177075 0.005097 C -0.752461 -0.162573 0.001097 C 0.272680 -1.138133 -0.007471 H 0.069733 -2.198729 -0.015964 N 1.582786 -0.762954 -0.010534 N 0.996948 1.531932 0.004321 O 3.200086 0.863743 0.013775 C -2.133204 -0.409278 0.003219 N -1.204773 2.297636 -0.002438 H -1.059336 2.896929 0.819775 H -2.179540 1.937438 0.003089 C 2.638375 -1.788319 -0.016663 H 3.285969 -1.635596 -0.881431 H 3.231811 -1.705173 0.895748 H 2.172583 -2.770506 -0.070630 O -2.422450 -1.925415 -0.035896 H -3.303298 -2.070755 -0.442009 H -1.065428 2.877280 -0.839920 O -3.146399 0.324152 -0.002523 H -2.434251 -2.335361 0.855709 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCd5_2.log 21 Optimized geometry from p5r_1m5dhmCd5_2.log C 1.986607 0.559786 0.011061 C -0.246582 1.173709 0.001811 C -0.752081 -0.166767 -0.007371 C 0.275645 -1.143189 -0.031287 H 0.079163 -2.204583 -0.060906 N 1.588774 -0.761325 -0.021313 N 0.992323 1.531757 0.006987 O 3.196809 0.870955 0.040218 C -2.133308 -0.407662 0.006441 N -1.207189 2.294664 -0.007378 H -1.063720 2.891670 0.816856 H -2.182610 1.937571 -0.007177 C 2.646472 -1.783820 -0.027328 H 3.308748 -1.615987 -0.878148 H 3.224491 -1.716914 0.896506 H 2.184175 -2.766066 -0.106468 O -2.443456 -1.921988 -0.027894 H -3.401960 -2.041271 -0.199544 H -1.062030 2.875903 -0.842788 O -3.144588 0.323641 -0.011965 H -2.234244 -2.389197 0.810769 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmC5a.log 21 Optimized geometry from p5r_1m5dhmC5a.log C 1.981651 0.592183 0.073090 C -0.254257 1.244277 -0.164166 C -0.708679 -0.130167 -0.114165 C 0.282181 -1.092904 -0.056302 H 0.046996 -2.149917 -0.062080 N 1.584491 -0.765833 0.009855 N 1.036282 1.556323 -0.035548 O 3.195548 0.842702 0.207199 C -2.086034 -0.537145 -0.232977 N -1.116494 2.259533 -0.343195 H -3.734289 0.668290 0.322610 H -2.075103 2.102767 -0.618205 C 2.627839 -1.800331 0.053539 H 3.319560 -1.654145 -0.777629 H 3.175698 -1.734730 0.994979 H 2.152183 -2.776453 -0.031014 O -3.056566 0.097470 0.742354 H -2.686297 0.538439 1.539048 H -0.742764 3.193879 -0.448241 O -2.357308 -1.839900 -0.342173 H -3.295541 -1.995932 -0.550397 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCc5_2_3.log 21 Optimized geometry from p5r_1m5dhmCc5_2_3.log C -1.979330 0.573165 -0.007611 C 0.256451 1.173903 0.003680 C 0.758192 -0.170302 0.001852 C -0.275620 -1.134501 0.011931 H -0.081572 -2.197968 0.023452 N -1.582751 -0.754065 0.010005 N -0.983420 1.535716 -0.000088 O -3.190252 0.881889 -0.027183 C 2.142871 -0.416769 -0.007898 N 1.220776 2.290089 0.015829 H 1.073420 2.897153 -0.800165 H 2.193264 1.920070 0.001015 C -2.644197 -1.773458 0.012501 H -3.299624 -1.609815 0.869267 H -3.227545 -1.693593 -0.906698 H -2.185071 -2.758043 0.078959 O 2.524464 -1.916964 -0.010974 H 2.235221 -2.417949 -0.802832 H 1.089642 2.862573 0.859438 O 3.142599 0.334844 -0.009233 H 2.255337 -2.414992 0.789738 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCb2_2_2.log 21 Optimized geometry from p5r_1m5dhmCb2_2_2.log C -1.791762 0.510556 -0.289697 C 0.399156 1.223751 -0.093693 C 0.861361 -0.160101 -0.025657 C -0.131083 -1.131756 -0.060836 H 0.090903 -2.191688 -0.065600 N -1.433074 -0.834991 -0.140701 N -0.905730 1.503462 -0.168880 O -3.070609 0.753044 0.504032 C 2.280113 -0.498669 0.058704 N 1.254002 2.250801 -0.066020 H 0.894141 3.194057 -0.126673 H 2.250786 2.071804 -0.047827 C -2.468509 -1.879729 -0.246710 H -3.078213 -1.884194 0.657705 H -3.096085 -1.671469 -1.115125 H -1.980981 -2.846289 -0.366507 O 2.666803 -1.782683 0.284383 H 1.942879 -2.389502 0.503666 H -3.687554 1.320441 -0.001109 O 3.187777 0.329727 -0.068542 H -2.909681 1.176921 1.379029 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCc2_2_2.log 21 Optimized geometry from p5r_1m5dhmCc2_2_2.log C 1.792180 0.496153 -0.309425 C -0.395216 1.220588 -0.115517 C -0.862601 -0.161243 -0.024795 C 0.129950 -1.133536 -0.016960 H -0.090670 -2.192729 0.042849 N 1.432126 -0.841541 -0.105351 N 0.909565 1.494957 -0.210065 O 3.080351 0.762577 0.457272 C -2.282362 -0.490656 0.073167 N -1.246110 2.251003 -0.103504 H -0.882829 3.192262 -0.173412 H -2.240290 2.075273 -0.017994 C 2.466814 -1.890349 -0.161096 H 3.106015 -1.708188 -1.026860 H 3.063595 -1.866978 0.751625 H 1.979310 -2.859275 -0.259257 O -2.694578 -1.785926 0.123131 H -1.991432 -2.447530 0.032076 H 3.683151 1.329114 -0.065582 O -3.175848 0.361667 0.125352 H 2.932106 1.194825 1.330705 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCc2_1_2.log 21 Optimized geometry from p5r_1m5dhmCc2_1_2.log C 1.751517 0.497326 0.337634 C -0.412942 1.190408 -0.039205 C -0.858175 -0.192140 -0.042967 C 0.143681 -1.154980 -0.057256 H -0.096964 -2.209329 -0.120145 N 1.438542 -0.842126 0.061678 N 0.872784 1.489021 0.112479 O 3.116541 0.795806 -0.195292 C -2.241638 -0.676779 -0.032599 N -1.279743 2.220065 -0.198608 H -0.871771 3.142490 -0.295015 H -2.149308 2.073082 -0.696220 C 2.488246 -1.874493 0.137361 H 3.124744 -1.815692 -0.746447 H 3.085930 -1.708603 1.035627 H 2.010774 -2.851951 0.185297 O -3.218900 0.130094 0.465802 H -2.867567 0.899799 0.946818 H 3.114341 1.240655 -1.075387 O -2.576601 -1.790179 -0.434712 H 3.636286 1.339010 0.432445 charge=1 mult=2 mol=p5r_1m5dhmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5dhmCc2_1.log 21 Optimized geometry from p5r_1m5dhmCc2_1.log C 1.733157 0.498635 -0.021815 C -0.443541 1.173966 -0.017550 C -0.870599 -0.202960 -0.009621 C 0.167534 -1.187720 -0.020068 H -0.030505 -2.247382 -0.031282 N 1.483318 -0.810873 -0.008846 N 0.875807 1.496673 -0.036186 O 3.101645 0.925832 -0.033955 C -2.219702 -0.673388 0.007136 N -1.285731 2.206431 -0.017676 H -0.913471 3.147048 -0.032074 H -2.285845 2.054578 -0.011459 C 2.549369 -1.841318 0.010513 H 3.152271 -1.758964 -0.896380 H 3.165843 -1.708862 0.902989 H 2.072065 -2.817277 0.045600 O -3.198555 0.297562 0.045045 H -4.061282 -0.151211 0.053165 H 3.276871 1.650132 0.613382 O -2.551492 -1.880308 -0.003936 H 3.800188 0.238339 0.046217 charge=1 mult=2 mol=p5r_1m5fC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5fC7.log 18 Optimized geometry from p5r_1m5fC7.log C -1.547837 0.699833 -0.000014 C 0.895909 0.867507 -0.000004 C 0.971888 -0.568616 0.000008 C -0.213111 -1.281036 0.000002 H -0.197569 -2.365252 0.000018 N -1.419668 -0.695926 -0.000029 N -0.354188 1.406667 -0.000013 O -2.631528 1.260739 0.000038 N 1.946927 1.659210 -0.000008 H 1.844535 2.669337 -0.000015 H 2.881824 1.264045 -0.000006 C -2.672447 -1.477821 -0.000007 H -3.248860 -1.230872 0.892305 H -3.249009 -1.230657 -0.892161 H -2.417115 -2.535702 -0.000160 C 2.213409 -1.304592 0.000026 O 3.350665 -0.909899 -0.000001 H -0.465269 2.421082 0.000007 charge=1 mult=2 mol=p5r_1m5fC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5fC1_ba.log 18 Optimized geometry from p5r_1m5fC1_ba.log C -1.602292 0.547488 0.000723 C 0.763440 1.175173 -0.000543 C 1.111773 -0.213503 -0.000078 C 0.086063 -1.143539 -0.000630 H 0.308126 -2.205497 -0.000466 N -1.210901 -0.799433 -0.001292 N -0.564914 1.467517 -0.000414 O -2.773422 0.890398 0.002852 N 1.640488 2.156853 -0.001411 H 1.348299 3.128995 -0.001458 H 2.632869 1.946447 -0.001258 C -2.291425 -1.806053 -0.001339 H -2.892687 -1.686137 0.900482 H -2.914304 -1.661292 -0.884486 H -1.834458 -2.792998 -0.021439 C 2.501137 -0.618748 0.000950 O 2.992057 -1.714406 0.001592 H -0.861813 2.443065 0.000389 charge=1 mult=2 mol=p5r_1m5fC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5fC9.log 18 Optimized geometry from p5r_1m5fC9.log C -1.417775 0.663024 0.000330 C 0.866005 0.888284 -0.000235 C 1.003079 -0.550516 0.000125 C -0.153989 -1.296763 0.000239 H -0.130775 -2.380007 0.000299 N -1.370044 -0.712113 0.000153 N -0.369529 1.446283 0.000194 O -2.643164 1.150151 0.000680 N 1.910268 1.699922 -0.000642 H 1.765438 2.703023 -0.000690 H 2.856599 1.337877 -0.000774 C -2.619754 -1.504900 -0.000761 H -3.197070 -1.266908 0.892965 H -3.196763 -1.265057 -0.894187 H -2.351470 -2.559581 -0.001812 C 2.269771 -1.256087 0.000288 O 3.392210 -0.824094 0.000218 H -2.617210 2.125298 -0.000846 charge=1 mult=2 mol=p5r_1m5fC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5fC3_b.log 18 Optimized geometry from p5r_1m5fC3_b.log C -1.473780 0.530035 -0.001781 C 0.719593 1.196801 0.001521 C 1.134798 -0.180437 -0.000669 C 0.149764 -1.144407 0.001439 H 0.385173 -2.202518 0.000989 N -1.158363 -0.809848 0.004301 N -0.600987 1.504582 -0.001544 O -2.770838 0.768344 -0.007906 N 1.584465 2.198838 0.006210 H 1.249528 3.155099 0.007489 H 2.582476 2.024623 0.008472 C -2.229660 -1.831351 0.005476 H -2.869496 -1.676814 0.874138 H -2.812398 -1.741378 -0.911620 H -1.757788 -2.810058 0.057972 C 2.541923 -0.546732 -0.003281 O 3.061464 -1.628020 -0.005270 H -2.934139 1.729990 -0.011034 charge=1 mult=2 mol=p5r_1m5fC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5fC8.log 18 Optimized geometry from p5r_1m5fC8.log C -1.416476 0.685156 0.000211 C 0.872951 0.890799 -0.000290 C 1.004017 -0.548464 -0.000137 C -0.156422 -1.284871 -0.000124 H -0.140342 -2.368201 -0.000102 N -1.373486 -0.694166 -0.000052 N -0.356969 1.453989 0.000212 O -2.583247 1.305704 0.000783 N 1.921805 1.697322 -0.000711 H 1.781149 2.701020 -0.000776 H 2.866453 1.331262 -0.001193 C -2.610084 -1.506986 -0.000507 H -3.191125 -1.292595 0.899056 H -3.190533 -1.292500 -0.900434 H -2.327033 -2.557469 -0.000492 C 2.266174 -1.264172 0.000386 O 3.391070 -0.839695 0.000572 H -3.361554 0.721626 -0.000265 charge=1 mult=2 mol=p5r_1m5fC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5fC2.log 18 Optimized geometry from p5r_1m5fC2.log C 1.469695 0.563400 -0.000335 C -0.736159 1.195040 0.000382 C -1.135507 -0.186838 -0.000205 C -0.138563 -1.135545 0.000019 H -0.359139 -2.196880 -0.000168 N 1.168011 -0.784603 0.000651 N 0.577831 1.520375 -0.000134 O 2.736429 0.940729 -0.001703 N -1.614262 2.186075 0.001112 H -1.290976 3.146347 0.001667 H -2.609993 1.999980 0.001541 C 2.238179 -1.808257 0.001253 H 2.841896 -1.702460 -0.902763 H 2.850387 -1.691866 0.898206 H 1.767454 -2.788547 0.010120 C -2.538793 -0.572305 -0.000439 O -3.042610 -1.660542 -0.001043 H 3.375647 0.206032 -0.002082 charge=1 mult=2 mol=p5r_1m5fC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5fC10.log 18 Optimized geometry from p5r_1m5fC10.log C -1.520380 0.769514 0.000131 C 0.787422 0.799942 -0.000072 C 0.908900 -0.613442 -0.000075 C -0.299671 -1.300363 -0.000145 H -0.330107 -2.384161 -0.000268 N -1.464697 -0.650587 -0.000074 N -0.324054 1.463290 -0.000007 O -2.609818 1.334807 0.000371 N 2.004449 1.620578 -0.000286 H 1.755550 2.618314 -0.000277 H 2.586225 1.422156 -0.827761 C -2.750361 -1.372940 -0.000167 H -3.314814 -1.093737 0.890560 H -3.314333 -1.094395 -0.891415 H -2.547465 -2.442330 0.000289 C 2.150672 -1.358944 0.000146 O 3.285942 -0.962760 0.000324 H 2.586576 1.422216 0.826967 charge=1 mult=2 mol=p5r_1m5fC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5fC4.log 18 Optimized geometry from p5r_1m5fC4.log C -1.575486 0.650401 -0.011048 C 0.689343 1.076547 -0.004002 C 1.055942 -0.285092 -0.005346 C -0.014916 -1.180343 0.004991 H 0.149144 -2.252632 0.012708 N -1.272498 -0.744760 0.007640 N -0.521471 1.539320 -0.006136 O -2.749218 1.008529 -0.027652 N 1.743573 2.101824 0.023971 H 1.572998 2.812736 -0.701247 H 2.678546 1.696061 -0.122644 C -2.414985 -1.677919 0.023582 H -3.025753 -1.475223 0.904158 H -3.011781 -1.524145 -0.876292 H -2.031750 -2.696161 0.055347 C 2.435925 -0.724643 -0.021946 O 2.901939 -1.829693 -0.010427 H 1.744657 2.580284 0.936884 charge=1 mult=2 mol=p5r_1m5fC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5fC12.log 18 Optimized geometry from p5r_1m5fC12.log C -1.555717 0.752233 0.000004 C 0.775932 0.955908 0.000183 C 0.929670 -0.505824 0.000057 C -0.254690 -1.271422 0.000022 H -0.209885 -2.355601 -0.000097 N -1.436509 -0.698691 0.000046 N -0.434614 1.505337 0.000049 O -2.697157 1.214144 -0.000180 N 1.838821 1.754447 -0.000015 H 1.696824 2.757723 -0.000125 H 2.786879 1.402440 -0.000093 C -2.684413 -1.481992 0.000051 H -3.262034 -1.231985 0.890481 H -3.262032 -1.232062 -0.890402 H -2.432481 -2.541341 0.000099 C 2.112881 -1.201622 -0.000173 O 3.318541 -0.801403 0.000153 H 3.995802 -1.512430 -0.001074 charge=1 mult=2 mol=p5r_1m5fC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5fC5_b.log 18 Optimized geometry from p5r_1m5fC5_b.log C -1.627081 0.587489 0.004427 C 0.606425 1.266578 -0.003727 C 1.063134 -0.121879 -0.000705 C 0.067375 -1.126103 -0.005023 H 0.336911 -2.177438 -0.003891 N -1.206566 -0.810651 -0.007935 N -0.691303 1.559631 0.000139 O -2.840562 0.794256 0.018112 N 1.482354 2.267267 -0.011513 H 1.142779 3.221596 -0.009959 H 2.481338 2.106361 -0.011645 C -2.263040 -1.838224 -0.008803 H -2.851212 -1.743472 0.904603 H -2.905591 -1.683674 -0.875582 H -1.792170 -2.818452 -0.057849 C 2.391958 -0.460079 0.013362 O 2.978848 -1.585161 -0.000272 H 3.957632 -1.538098 0.049586 charge=1 mult=2 mol=p5r_1m5fC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5fC6_a.log 18 Optimized geometry from p5r_1m5fC6_a.log C 1.626803 0.593027 0.003623 C -0.610477 1.259782 -0.002311 C -1.062498 -0.132573 0.001164 C -0.058965 -1.128601 -0.001691 H -0.317772 -2.183123 -0.000946 N 1.213185 -0.806628 -0.005657 N 0.685605 1.559681 0.000327 O 2.839257 0.805688 0.013706 N -1.490716 2.256287 -0.008771 H -1.155203 3.212075 -0.008850 H -2.488909 2.090640 -0.008353 C 2.274533 -1.829222 -0.008499 H 2.913286 -1.673281 -0.877861 H 2.865431 -1.730472 0.902602 H 1.807835 -2.811547 -0.054370 C -2.394719 -0.462070 0.004399 O -3.140140 -1.480229 0.006477 H -2.722178 -2.375408 0.004916 charge=1 mult=2 mol=p5r_1m5fC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5fC11.log 18 Optimized geometry from p5r_1m5fC11.log C -1.575097 0.718273 0.088538 C 0.745423 1.018965 -0.061029 C 0.965658 -0.438980 -0.048339 C -0.200883 -1.240734 -0.094123 H -0.117747 -2.320758 -0.159431 N -1.404580 -0.718190 -0.045817 N -0.484958 1.511318 0.042893 O -2.726958 1.133502 0.219380 N 1.746140 1.884537 -0.190481 H 1.530886 2.874508 -0.213576 H 2.702418 1.604331 -0.359178 C -2.623450 -1.545640 -0.101288 H -3.194828 -1.400834 0.815799 H -3.222261 -1.233586 -0.957668 H -2.333439 -2.590138 -0.204926 C 2.130666 -1.166810 0.009274 O 3.377990 -1.071811 0.174232 H 3.776589 -0.241155 0.525725 charge=1 mult=2 mol=p5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5hmC1c_b.log 20 Optimized geometry from p5r_1m5hmC1c_b.log C -1.707835 0.452640 0.002475 C 0.612142 1.259259 -0.002378 C 1.091298 -0.104641 -0.000018 C 0.112068 -1.107147 -0.003441 H 0.379432 -2.153520 -0.003349 N -1.232760 -0.829385 -0.008340 N -0.727649 1.448331 -0.000625 O -2.907486 0.750278 0.012872 C 2.463799 -0.388898 0.004347 H 3.244303 0.361676 0.007722 N 1.397147 2.321492 -0.006036 H 1.009734 3.259302 -0.007481 H 2.404664 2.233104 -0.007245 C -2.224893 -1.917964 -0.004959 H -2.796383 -1.893004 0.924910 H -2.900765 -1.797465 -0.852714 H -1.694534 -2.864706 -0.088438 O 2.845102 -1.691856 0.005249 H 3.813101 -1.753157 0.009286 H -1.097122 2.397841 0.001188 charge=1 mult=2 mol=p5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5hmC1c_bs1.log 20 Optimized geometry from p5r_1m5hmC1c_bs1.log C -1.651836 0.671122 0.000021 C 0.797286 0.882637 -0.000008 C 0.931448 -0.562123 0.000004 C -0.269608 -1.285534 0.000020 H -0.266899 -2.367249 0.000030 N -1.504437 -0.688297 0.000002 N -0.457323 1.392631 0.000043 O -2.742893 1.254188 0.000021 C 2.163738 -1.234668 -0.000018 H 2.212709 -2.317444 -0.000047 N 1.821630 1.715751 -0.000067 H 1.678874 2.720152 -0.000096 H 2.767719 1.350292 -0.000080 C -2.736127 -1.496794 -0.000041 H -3.324012 -1.269416 0.890908 H -3.323954 -1.269404 -0.891025 H -2.459481 -2.549388 -0.000039 O 3.340293 -0.545255 0.000066 H 4.088905 -1.161369 -0.000098 H -0.581553 2.403912 0.000036 charge=1 mult=2 mol=p5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5hmC1d.log 20 Optimized geometry from p5r_1m5hmC1d.log C -1.707326 0.463361 0.007312 C 0.621785 1.245148 -0.005622 C 1.093686 -0.126677 -0.006908 C 0.097177 -1.114863 -0.016074 H 0.329271 -2.170451 -0.027257 N -1.245220 -0.822163 -0.012844 N -0.715636 1.447313 0.001743 O -2.903161 0.773942 0.026977 C 2.472548 -0.389554 0.000082 H 3.224677 0.387607 -0.018711 N 1.410495 2.303671 -0.009818 H 1.024774 3.242348 -0.008471 H 2.417645 2.216526 -0.013130 C -2.248449 -1.900741 -0.011859 H -2.815779 -1.875486 0.920459 H -2.925882 -1.768332 -0.856505 H -1.728647 -2.852581 -0.103296 O 3.033197 -1.623909 0.018329 H 2.383923 -2.342791 0.080322 H -1.074265 2.401096 0.008984 charge=1 mult=2 mol=p5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5hmC3c.log 20 Optimized geometry from p5r_1m5hmC3c.log C -1.578271 0.453649 -0.001437 C 0.567967 1.273533 0.003681 C 1.110146 -0.077312 0.001272 C 0.163531 -1.106788 0.006866 H 0.439658 -2.150677 0.008897 N -1.181376 -0.835873 0.009866 N -0.758039 1.489465 -0.000499 O -2.898789 0.639029 -0.015450 C 2.489192 -0.331558 -0.005959 H 3.251548 0.437678 -0.011503 N 1.355201 2.348453 0.008804 H 0.938468 3.271113 0.009664 H 2.362720 2.281552 0.012583 C -2.173426 -1.929853 0.006833 H -2.843814 -1.814390 0.858893 H -2.744884 -1.901748 -0.922177 H -1.636296 -2.873088 0.084360 O 2.906567 -1.625310 -0.008674 H 3.875675 -1.658202 -0.016025 H -3.090638 1.593685 -0.026424 charge=1 mult=2 mol=p5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5hmC3b.log 20 Optimized geometry from p5r_1m5hmC3b.log C 1.521574 0.638320 -0.000368 C -0.762694 0.908895 0.000113 C -0.962733 -0.537998 -0.000249 C 0.212985 -1.298233 -0.000172 H 0.197885 -2.379675 -0.000163 N 1.449500 -0.709538 -0.000057 N 0.472049 1.439886 -0.000281 O 2.758714 1.140002 -0.001084 C -2.205761 -1.188958 -0.000466 H -2.274014 -2.271182 -0.000599 N -1.788861 1.758553 0.001225 H -1.604928 2.753951 0.001574 H -2.743938 1.425005 0.001493 C 2.680394 -1.526577 0.001124 H 3.265902 -1.306147 -0.892372 H 3.267058 -1.301409 0.892646 H 2.393357 -2.576255 0.004147 O -3.373136 -0.484743 -0.000418 H -4.127474 -1.093873 -0.000524 H 2.710121 2.112513 -0.000291 charge=1 mult=2 mol=p5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5hmC3d.log 20 Optimized geometry from p5r_1m5hmC3d.log C 1.577621 0.462609 -0.007150 C -0.577792 1.258820 0.009520 C -1.112024 -0.100966 0.011836 C -0.147560 -1.116530 0.026648 H -0.389266 -2.169774 0.047256 N 1.194562 -0.829845 0.019320 N 0.745334 1.488292 -0.004707 O 2.894976 0.662511 -0.039123 C -2.497420 -0.331510 0.000033 H -3.227926 0.465540 0.029114 N -1.369343 2.329763 0.017589 H -0.953070 3.252725 0.012528 H -2.376660 2.264830 0.022911 C 2.199313 -1.912465 0.020014 H 2.761725 -1.888632 -0.914559 H 2.875624 -1.778768 0.864622 H 1.674560 -2.861119 0.114215 O -3.097033 -1.549516 -0.032443 H -2.471051 -2.284973 -0.125890 H 3.075828 1.619001 -0.068482 charge=1 mult=2 mol=p5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5hmC2c.log 20 Optimized geometry from p5r_1m5hmC2c.log C -1.574102 0.490829 0.002471 C 0.587183 1.273768 -0.002478 C 1.111853 -0.084018 0.000161 C 0.150726 -1.097964 -0.002470 H 0.410431 -2.145984 -0.002463 N -1.192322 -0.807354 -0.005326 N -0.733698 1.510478 0.001660 O -2.871409 0.811525 0.011559 C 2.486429 -0.359958 0.004235 H 3.260800 0.397201 0.006904 N 1.391211 2.336651 -0.008205 H 0.987984 3.265247 -0.008902 H 2.397637 2.254753 -0.011001 C -2.185347 -1.900676 -0.008068 H -2.775376 -1.867454 0.911440 H -2.831262 -1.810579 -0.885132 H -1.650713 -2.846770 -0.057720 O 2.883022 -1.659784 0.005869 H 3.851537 -1.709393 0.010298 H -3.460730 0.038751 0.017145 charge=1 mult=2 mol=p5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5hmC2b.log 20 Optimized geometry from p5r_1m5hmC2b.log C 1.519152 0.661556 -0.000155 C -0.770418 0.911088 0.000045 C -0.964178 -0.536441 0.000097 C 0.216156 -1.286909 0.000125 H 0.209469 -2.368353 0.000139 N 1.452303 -0.690363 -0.000171 N 0.458714 1.449028 -0.000096 O 2.700415 1.290067 -0.000069 C -2.202469 -1.195281 0.000053 H -2.264474 -2.277918 0.000025 N -1.802379 1.754521 0.000184 H -1.623912 2.750903 0.000133 H -2.755395 1.415384 0.000268 C 2.671920 -1.523487 0.000101 H 3.261164 -1.321376 -0.897508 H 3.260251 -1.322025 0.898469 H 2.373682 -2.569567 -0.000633 O -3.373518 -0.498155 -0.000185 H -4.124831 -1.111078 -0.000090 H 3.467419 0.693273 0.000203 charge=1 mult=2 mol=p5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5hmC2d.log 20 Optimized geometry from p5r_1m5hmC2d.log C 1.573291 0.498991 0.006983 C -0.596338 1.259748 -0.006374 C -1.114123 -0.106372 -0.008239 C -0.136022 -1.106712 -0.018383 H -0.361551 -2.163521 -0.033381 N 1.204352 -0.801703 -0.013051 N 0.721729 1.508854 0.005926 O 2.866301 0.833031 0.030117 C -2.495447 -0.359186 -0.001077 H -3.239205 0.425797 -0.025827 N -1.403433 2.319484 -0.013799 H -0.999424 3.247841 -0.009453 H -2.409691 2.240687 -0.018870 C 2.208997 -1.884596 -0.017245 H 2.867084 -1.773626 -0.882507 H 2.784193 -1.859671 0.911756 H 1.686050 -2.835616 -0.090746 O -3.073627 -1.587208 0.023293 H -2.434074 -2.313113 0.100133 H 3.464552 0.066961 0.034093 charge=1 mult=2 mol=p5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5hmC3a.log 20 Optimized geometry from p5r_1m5hmC3a.log C 1.507027 0.641542 0.075463 C -0.769591 0.901741 -0.085845 C -0.965575 -0.542457 -0.062244 C 0.211511 -1.293711 -0.094999 H 0.200436 -2.374622 -0.140236 N 1.443742 -0.704060 -0.041588 N 0.455206 1.436897 0.043901 O 2.735544 1.141163 0.206422 C -2.209301 -1.208518 -0.031525 H -2.277867 -2.269106 -0.244938 N -1.785134 1.753669 -0.257017 H -1.580047 2.742378 -0.337408 H -2.705345 1.437669 -0.532174 C 2.680778 -1.511573 -0.078920 H 3.302965 -1.178769 -0.910405 H 3.222986 -1.392168 0.860037 H 2.404178 -2.554810 -0.218138 O -3.416247 -0.632656 0.267209 H -3.330575 0.081786 0.920767 H 2.683097 2.111898 0.264799 charge=1 mult=2 mol=p5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5hmC1c_bs2.log 20 Optimized geometry from p5r_1m5hmC1c_bs2.log C 1.593435 0.723364 -0.043569 C -0.844835 0.812333 -0.168819 C -0.910006 -0.601635 -0.064086 C 0.275992 -1.302868 -0.003386 H 0.295350 -2.385732 0.022146 N 1.488604 -0.673554 0.016107 N 0.409247 1.417210 -0.077040 O 2.687770 1.287139 -0.055231 C -2.157470 -1.342931 -0.036194 H -2.069802 -2.439227 0.015208 N -1.977096 1.648307 0.203109 H -2.050067 2.486113 -0.388479 H -2.836255 1.076764 0.080862 C 2.743432 -1.434932 0.116932 H 3.367875 -1.240777 -0.756835 H 3.280382 -1.141485 1.020918 H 2.498606 -2.494822 0.163882 O -3.274843 -0.799919 -0.058781 H -1.938022 1.959550 1.187038 H 0.499948 2.418123 -0.233134 charge=1 mult=2 mol=p5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5hmC2a.log 20 Optimized geometry from p5r_1m5hmC2a.log C 1.501785 0.664587 0.086624 C -0.777224 0.903654 -0.095126 C -0.967536 -0.541280 -0.061400 C 0.214575 -1.282750 -0.100852 H 0.212395 -2.363518 -0.149673 N 1.445313 -0.683884 -0.046863 N 0.440033 1.446625 0.045585 O 2.674898 1.284785 0.239237 C -2.205441 -1.215484 -0.014257 H -2.267171 -2.279094 -0.214091 N -1.797456 1.748161 -0.282011 H -1.594959 2.736629 -0.372356 H -2.708107 1.425401 -0.580364 C 2.675490 -1.500905 -0.109396 H 3.300857 -1.154222 -0.934953 H 3.214744 -1.431891 0.838833 H 2.393488 -2.536618 -0.285894 O -3.414706 -0.649280 0.287792 H -3.328877 0.095401 0.906377 H 3.430965 0.680634 0.325351 charge=1 mult=2 mol=p5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5hmC1c_bs4.log 20 Optimized geometry from p5r_1m5hmC1c_bs4.log C -1.513066 0.605869 -0.000172 C 0.889190 0.837320 -0.000447 C 1.015821 -0.580654 0.000787 C -0.190909 -1.345281 0.002867 H -0.202865 -2.424286 0.003785 N -1.421115 -0.715176 -0.000367 N -0.377406 1.376167 0.000232 O -2.718746 1.153614 0.007346 C 2.294569 -1.204807 0.000370 H 2.283214 -2.305977 0.001088 N 1.919779 1.660678 -0.001252 H 1.801596 2.667651 -0.001920 H 2.846297 1.228367 -0.000709 C -2.667356 -1.515859 -0.003616 H -3.246218 -1.289834 0.892476 H -3.248680 -1.276741 -0.894665 H -2.388923 -2.566851 -0.011754 O 3.411454 -0.600888 -0.000615 H -2.711714 2.126558 -0.035019 H -0.492666 2.388089 0.003828 charge=1 mult=2 mol=p5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5hmC1c_bs3.log 20 Optimized geometry from p5r_1m5hmC1c_bs3.log C -1.508420 0.615867 0.000003 C 0.892960 0.837660 -0.000003 C 1.013046 -0.581744 0.000001 C -0.196495 -1.340633 -0.000003 H -0.213328 -2.419533 -0.000004 N -1.429020 -0.706597 -0.000002 N -0.369602 1.377809 -0.000007 O -2.623762 1.330073 0.000004 C 2.288468 -1.212726 0.000004 H 2.271749 -2.313859 0.000011 N 1.926778 1.657114 0.000000 H 1.810695 2.664304 -0.000019 H 2.852083 1.223151 -0.000005 C -2.668412 -1.518186 -0.000004 H -3.250109 -1.299547 0.898058 H -3.250151 -1.299479 -0.898023 H -2.383703 -2.567265 -0.000049 O 3.408047 -0.614476 0.000003 H -3.439253 0.799596 0.000041 H -0.496225 2.388142 0.000013 charge=1 mult=2 mol=p5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5hmC4c.log 20 Optimized geometry from p5r_1m5hmC4c.log C 1.691490 0.557787 -0.005214 C -0.537818 1.165944 0.001082 C -1.043630 -0.166715 -0.001175 C -0.023153 -1.133961 0.004624 H -0.239728 -2.193553 0.008344 N 1.280963 -0.777011 0.006890 N 0.707395 1.525383 -0.000517 O 2.903179 0.845014 -0.018026 C -2.414040 -0.487784 -0.006133 H -3.210538 0.246184 -0.008695 N -1.497914 2.281417 0.010440 H -0.999242 3.180004 0.000484 H -2.095568 2.254219 0.849863 C 2.335458 -1.804604 0.010959 H 2.925024 -1.721565 -0.903672 H 2.984540 -1.649589 0.873885 H 1.866843 -2.785184 0.067748 O -2.761396 -1.805311 -0.008009 H -3.727660 -1.890095 -0.012198 H -2.120883 2.249419 -0.810026 charge=1 mult=2 mol=p5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5hmC4b.log 20 Optimized geometry from p5r_1m5hmC4b.log C -1.619155 0.753099 -0.015826 C 0.694185 0.827302 0.001469 C 0.879243 -0.586334 0.002168 C -0.341457 -1.285269 0.011055 H -0.365194 -2.368634 0.022085 N -1.521322 -0.656322 0.005696 N -0.450961 1.456528 -0.009078 O -2.743769 1.291599 -0.034579 C 2.092602 -1.307673 -0.007039 H 2.123402 -2.390245 -0.001456 N 1.863991 1.725016 0.036535 H 1.785846 2.443123 -0.694617 H 2.745592 1.204145 -0.091792 C -2.781878 -1.418194 0.021578 H -3.356583 -1.139246 0.905984 H -3.358274 -1.177248 -0.872828 H -2.550621 -2.481667 0.043667 O 3.275547 -0.621729 -0.031133 H 4.027786 -1.233215 -0.041010 H 1.910621 2.209890 0.943164 charge=1 mult=2 mol=p5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5hmC4d.log 20 Optimized geometry from p5r_1m5hmC4d.log C 1.690009 0.567991 -0.002044 C -0.546784 1.151070 0.001211 C -1.043373 -0.190176 0.000066 C -0.006806 -1.141844 0.002920 H -0.187292 -2.208891 0.004836 N 1.294360 -0.768935 0.003660 N 0.692646 1.523751 0.000718 O 2.897100 0.871436 -0.008731 C -2.421301 -0.487027 -0.002539 H -3.186221 0.278188 -0.003266 N -1.514673 2.260318 0.003920 H -1.019112 3.160727 0.005497 H -2.124774 2.231107 -0.826331 C 2.359957 -1.785435 0.004175 H 2.960884 -1.678662 -0.900375 H 2.995395 -1.639489 0.878847 H 1.902043 -2.772267 0.035584 O -2.951458 -1.740419 -0.004351 H -2.278448 -2.439886 -0.005447 H -2.124152 2.227616 0.834496 charge=1 mult=2 mol=p5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5hmC4a.log 20 Optimized geometry from p5r_1m5hmC4a.log C -1.615397 0.754321 -0.042649 C 0.696755 0.824731 0.040059 C 0.879150 -0.588152 0.042460 C -0.342434 -1.282353 0.051592 H -0.369750 -2.365102 0.084142 N -1.523414 -0.650382 0.013168 N -0.441204 1.458208 -0.002669 O -2.730646 1.300780 -0.109130 C 2.093485 -1.319638 0.063219 H 2.097804 -2.381228 0.285954 N 1.866985 1.716412 0.126312 H 2.546628 1.386479 0.824136 H 2.361314 1.774053 -0.775428 C -2.786213 -1.409061 0.012937 H -3.375040 -1.125436 0.886648 H -3.346929 -1.171255 -0.892180 H -2.557251 -2.472798 0.042634 O 3.331311 -0.741578 -0.116269 H 3.409831 -0.330965 -0.994843 H 1.559426 2.663891 0.378746 charge=1 mult=2 mol=p5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5hmC5d.log 20 Optimized geometry from p5r_1m5hmC5d.log C -1.730884 0.483461 0.013109 C 0.450142 1.335074 -0.013260 C 1.033485 -0.008292 0.011529 C 0.111298 -1.056511 -0.006857 H 0.420086 -2.093686 -0.002191 N -1.222554 -0.826413 -0.020812 N -0.862720 1.528261 0.000097 O -2.969292 0.644315 0.047681 C 2.414438 -0.197763 0.049882 H 3.216177 0.514738 0.160855 N 1.236874 2.421314 -0.036848 H 0.804310 3.335065 -0.079724 H 2.240079 2.369837 -0.131639 C -2.178570 -1.942807 -0.018045 H -2.760117 -1.927977 0.905968 H -2.854174 -1.848005 -0.869489 H -1.624449 -2.877732 -0.089796 O 2.885604 -1.559990 0.050570 H 2.735483 -2.047856 -0.790428 H 3.831456 -1.640087 0.295219 charge=1 mult=2 mol=p5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5hmC5b.log 20 Optimized geometry from p5r_1m5hmC5b.log C -1.649478 0.730552 0.033187 C 0.686257 0.944302 -0.048939 C 0.872079 -0.507133 -0.065715 C -0.307159 -1.252049 -0.042481 H -0.283830 -2.335407 -0.053348 N -1.523317 -0.672674 -0.010815 N -0.526371 1.489955 0.014262 O -2.796467 1.222223 0.084586 C 2.075600 -1.223155 -0.168726 H 2.168789 -2.300144 -0.182236 N 1.729473 1.786190 -0.105093 H 3.530312 -0.573820 1.136101 H 2.683837 1.467909 -0.172322 C -2.750189 -1.482478 0.010191 H -3.319695 -1.264702 0.915290 H -3.361789 -1.246942 -0.862536 H -2.475926 -2.536463 -0.007034 O 3.310162 -0.547927 0.176823 H 4.082175 -0.870160 -0.336481 H 1.545417 2.780835 -0.122275 charge=1 mult=2 mol=p5r_1m5hmC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5hmC5a.log 20 Optimized geometry from p5r_1m5hmC5a.log C 1.648228 0.725810 0.064848 C -0.683851 0.955523 -0.075124 C -0.880794 -0.492984 -0.088238 C 0.294943 -1.243410 -0.072269 H 0.264320 -2.326486 -0.096553 N 1.514134 -0.675591 -0.024171 N 0.530399 1.491154 0.031414 O 2.795818 1.207565 0.158193 C -2.083524 -1.222123 -0.192241 H -2.138429 -2.297658 -0.279655 N -1.710030 1.818700 -0.171714 H -3.977568 -0.354189 -0.350161 H -2.654279 1.539733 -0.388586 C 2.736643 -1.492836 -0.020716 H 3.351396 -1.236832 -0.885484 H 3.304404 -1.301598 0.891309 H 2.456893 -2.544508 -0.066764 O -3.335800 -0.699220 0.306531 H -3.323771 -0.171246 1.132987 H -1.494496 2.806304 -0.221142 charge=1 mult=2 mol=p5r_1m5mC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5mC.log 19 Optimized geometry from p5r_1m5mC.log C 1.161334 -0.806559 -0.018026 C -1.282730 -0.614924 0.004692 C -1.184366 0.833661 -0.010817 C 0.115713 1.346168 0.003477 H 0.281955 2.416010 0.009216 N 1.234534 0.568174 0.008819 N -0.129701 -1.325998 -0.022678 O 2.147877 -1.544622 -0.031616 C -2.310236 1.672724 -0.035935 H -3.324762 1.296318 -0.070374 H -2.168371 2.747211 -0.038158 N -2.426408 -1.271392 0.044830 H -2.450432 -2.285314 0.066204 H -3.311241 -0.781751 0.085361 H -0.172219 -2.344011 -0.025206 C 2.582318 1.165312 0.036356 H 3.113690 0.818189 0.923797 H 3.130392 0.868804 -0.859394 H 2.476790 2.247737 0.066203 charge=1 mult=2 mol=p5r_1m5mC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5mC1.log 19 Optimized geometry from p5r_1m5mC1.log C 1.039595 -0.762306 -0.030138 C -1.256281 -0.670294 0.014716 C -1.236989 0.789534 -0.024154 C 0.038574 1.354691 -0.007133 H 0.185693 2.426503 -0.006648 N 1.173279 0.591278 0.010246 N -0.119834 -1.386862 -0.017301 O 2.117569 -1.545803 -0.066925 C -2.386930 1.590896 -0.067953 H -3.388157 1.179323 -0.088020 H -2.284732 2.670176 -0.092637 N -2.397922 -1.350397 0.078010 H -2.372546 -2.361982 0.111992 H -3.297474 -0.892312 0.122534 H 2.958688 -1.065933 -0.146474 C 2.503166 1.235435 0.085029 H 3.036674 0.866080 0.963507 H 3.069444 1.029584 -0.826700 H 2.356379 2.309128 0.178956 charge=1 mult=2 mol=p5r_1m5mC is_ts=False geometry_method=SMD_b3lyp-D3_6-31plGdp file=p5r_1m5mC3.log 19 Optimized geometry from p5r_1m5mC3.log C 1.128939 -0.870230 -0.000041 C -1.159492 -0.565975 0.000055 C -1.115649 0.860291 -0.000005 C 0.203907 1.350791 0.000263 H 0.403070 2.416018 0.000367 N 1.266894 0.531335 0.000111 N -0.147119 -1.380339 0.000084 O 2.139307 -1.591624 -0.000345 C -2.234049 1.714952 -0.000333 H -3.249765 1.339330 -0.001039 H -2.083370 2.788302 -0.000168 N -2.473542 -1.227618 0.000178 H -2.354543 -2.247967 0.000552 H -3.026478 -0.965770 -0.828692 H -3.026447 -0.965192 0.828853 C 2.640219 1.065622 0.000075 H 3.160752 0.709553 0.890326 H 3.160748 0.709373 -0.890099 H 2.594691 2.152995 -0.000038