14 Coordinates from ORCA-job 000-Rot Relaxed Surface Scan Step 1 E -321.114733867234 C 0.713383 0.511963 0.009344 C 1.948366 -0.321913 -0.078878 N 0.773971 1.874787 0.090827 N -0.420294 2.356347 0.156841 N -1.262836 1.322272 0.119290 C -0.606475 0.139375 0.026842 C -1.296479 -1.181166 -0.032678 H 2.530923 -0.055397 -0.963384 H 2.582267 -0.165106 0.796512 H 1.703351 -1.383703 -0.138089 H -2.253666 1.491860 0.159965 H -1.899357 -1.357473 0.862074 H -1.952262 -1.249888 -0.904722 H -0.560890 -1.981956 -0.103943 > 14 Coordinates from ORCA-job 000-Rot Relaxed Surface Scan Step 2 E -321.114533060295 C 0.714997 0.512892 0.034642 C 1.940577 -0.322326 -0.134410 N 0.780211 1.867903 0.188467 N -0.412562 2.347299 0.302596 N -1.257071 1.317474 0.223412 C -0.605452 0.141029 0.059525 C -1.292797 -1.174757 -0.084995 H 2.300996 -0.292367 -1.166094 H 2.738704 0.050754 0.509031 H 1.745247 -1.365208 0.123908 H -2.246363 1.483207 0.302120 H -2.221912 -1.201972 0.489145 H -1.533019 -1.387171 -1.130124 H -0.651557 -1.976756 0.282779 > 14 Coordinates from ORCA-job 000-Rot Relaxed Surface Scan Step 3 E -321.114158814377 C 0.714776 0.519061 0.022565 C 1.930828 -0.312691 -0.217979 N 0.782604 1.866595 0.222431 N -0.407586 2.338286 0.393072 N -1.251205 1.308672 0.305948 C -0.603557 0.142121 0.076239 C -1.285083 -1.178071 -0.067776 H 2.259577 -0.242271 -1.258375 H 2.751019 0.029664 0.414777 H 1.736097 -1.364061 0.004519 H -2.238356 1.467781 0.418572 H -2.366923 -1.077461 0.040396 H -1.085075 -1.617139 -1.047403 H -0.937117 -1.880485 0.693015 > 14 Coordinates from ORCA-job 000-Rot Relaxed Surface Scan Step 4 E -321.114535629854 C 0.703590 0.525957 -0.057234 C 1.920123 -0.292684 -0.336738 N 0.765297 1.880919 0.098577 N -0.415586 2.341878 0.340487 N -1.248626 1.299732 0.345514 C -0.602454 0.135052 0.097287 C -1.274380 -1.196166 0.066971 H 2.577191 0.238006 -1.027296 H 2.484648 -0.488133 0.578810 H 1.654402 -1.254497 -0.780350 H -2.229723 1.452823 0.507975 H -2.298174 -1.117686 -0.305735 H -0.730335 -1.876181 -0.589883 H -1.305975 -1.649018 1.061618 > 14 Coordinates from ORCA-job 000-Rot Relaxed Surface Scan Step 5 E -321.114735957397 C 0.708502 0.517822 -0.033203 C 1.916395 -0.282401 -0.392312 N 0.782813 1.863126 0.195294 N -0.388731 2.316532 0.485859 N -1.230006 1.281345 0.449870 C -0.595910 0.126440 0.129259 C -1.290249 -1.188311 0.016131 H 2.371896 0.098475 -1.308877 H 2.666027 -0.225857 0.399964 H 1.661595 -1.332121 -0.547655 H -2.204460 1.430724 0.650634 H -2.059620 -1.167934 -0.760322 H -0.573170 -1.966501 -0.243937 H -1.765082 -1.471337 0.959297 > 14 Coordinates from ORCA-job 000-Rot Relaxed Surface Scan Step 6 E -321.114526708141 C 0.713497 0.516190 -0.003643 C 1.901688 -0.273449 -0.442933 N 0.801498 1.843851 0.302049 N -0.362588 2.287208 0.639669 N -1.211115 1.261025 0.555920 C -0.590673 0.123202 0.161154 C -1.293109 -1.176433 -0.043781 H 2.100841 -0.130664 -1.508398 H 2.786891 0.047045 0.108230 H 1.751830 -1.341047 -0.268633 H -2.179029 1.400360 0.792738 H -1.672604 -1.266229 -1.065276 H -0.609049 -2.007377 0.132644 H -2.138077 -1.283680 0.640260 > 14 Coordinates from ORCA-job 000-Rot Relaxed Surface Scan Step 7 E -321.114160141336 C 0.710406 0.525203 -0.013719 C 1.881142 -0.250081 -0.520497 N 0.804655 1.839878 0.337056 N -0.350197 2.266532 0.727611 N -1.197034 1.240078 0.634005 C -0.587191 0.121340 0.176334 C -1.280799 -1.183973 -0.030971 H 2.045739 -0.068845 -1.586157 H 2.785808 0.046763 0.012053 H 1.731276 -1.322745 -0.379597 H -2.158735 1.366868 0.901471 H -1.219299 -1.497592 -1.075305 H -0.828531 -1.967230 0.581510 H -2.337238 -1.116194 0.236207 > 14 Coordinates from ORCA-job 000-Rot Relaxed Surface Scan Step 8 E -321.114527386215 C 0.685826 0.544249 -0.095487 C 1.854629 -0.212190 -0.634004 N 0.761600 1.874152 0.203580 N -0.375570 2.279591 0.659686 N -1.193809 1.225724 0.662580 C -0.583008 0.110470 0.194999 C -1.244733 -1.223377 0.107738 H 2.416927 0.414212 -1.327933 H 2.533155 -0.516539 0.167388 H 1.532044 -1.112123 -1.161836 H -2.143017 1.338657 0.976680 H -0.805560 -1.810419 -0.699754 H -1.123931 -1.788026 1.036237 H -2.314553 -1.124380 -0.089871 > 14 Coordinates from ORCA-job 000-Rot Relaxed Surface Scan Step 9 E -321.114681529201 C 0.681352 0.543486 -0.105141 C 1.835549 -0.192952 -0.700979 N 0.763342 1.869621 0.212888 N -0.356283 2.262116 0.718797 N -1.171084 1.205364 0.734232 C -0.572475 0.098981 0.229299 C -1.245754 -1.226876 0.119820 H 2.351880 0.444411 -1.420196 H 2.557619 -0.483706 0.066582 H 1.505719 -1.097227 -1.215951 H -2.104579 1.307797 1.095291 H -0.564862 -1.951432 -0.326603 H -1.541956 -1.607925 1.100742 H -2.138469 -1.171659 -0.508780 > 14 Coordinates from ORCA-job 000-Rot Relaxed Surface Scan Step 10 E -321.114537782201 C 0.700329 0.530641 -0.054077 C 1.819447 -0.183859 -0.736263 N 0.819933 1.823734 0.367491 N -0.286752 2.204582 0.911247 N -1.129324 1.172118 0.847582 C -0.562509 0.093038 0.255863 C -1.275959 -1.196110 0.024458 H 1.872150 0.082675 -1.795205 H 2.771033 0.086373 -0.276234 H 1.695518 -1.266621 -0.667246 H -2.054037 1.265065 1.233119 H -0.562934 -2.021342 0.003669 H -2.000042 -1.398484 0.816905 H -1.806853 -1.191810 -0.931308 > 14 Coordinates from ORCA-job 000-Rot Relaxed Surface Scan Step 11 E -321.114160001903 C 0.695361 0.541006 -0.066765 C 1.786175 -0.155638 -0.810649 N 0.827699 1.818820 0.391479 N -0.260955 2.179422 0.985669 N -1.102444 1.146573 0.918138 C -0.556032 0.090418 0.270811 C -1.260323 -1.205617 0.042059 H 1.794385 0.133413 -1.865137 H 2.756201 0.105986 -0.385471 H 1.665041 -1.239836 -0.758560 H -2.015727 1.225305 1.333111 H -0.713221 -2.031869 0.501841 H -2.265113 -1.190005 0.468816 H -1.351047 -1.417977 -1.025342 > 14 Coordinates from ORCA-job 000-Rot Relaxed Surface Scan Step 12 E -321.114528425631 C 0.660711 0.565055 -0.141925 C 1.742739 -0.111220 -0.916519 N 0.769194 1.862838 0.268294 N -0.290898 2.198673 0.923033 N -1.091162 1.131348 0.945520 C -0.547288 0.078114 0.289129 C -1.206314 -1.254830 0.172296 H 2.172247 0.580738 -1.642461 H 2.548476 -0.448841 -0.259328 H 1.357970 -0.981766 -1.451908 H -1.983772 1.193114 1.405751 H -0.951387 -1.901769 1.015896 H -2.293828 -1.157384 0.135498 H -0.886687 -1.754068 -0.743276