diff --git a/Butadien/p_{0,9}/orca.xyz b/Butadien/p_{0,9}/orca.xyz new file mode 100644 index 0000000..aa48bcf --- /dev/null +++ b/Butadien/p_{0,9}/orca.xyz @@ -0,0 +1,26 @@ +24 +Coordinates from ORCA-job orca E -388.641066456016 + C 1.00889882672206 2.31701896073731 0.27647102215318 + C -0.45843764129608 2.47272366507780 0.56966599463485 + C -1.28721859308458 1.34164125585283 -0.04762348627560 + C -0.64599117780148 -0.03806709363118 0.20448119935422 + C -1.52445860148748 -1.15310243795017 -0.29115038841458 + C -2.04411286591441 -2.13611469008546 0.46237248427983 + C 0.76781641328921 -0.09982782902092 -0.44721246934947 + C 1.54605982545468 -1.29309719976778 0.05145920335317 + C 1.98092121309079 -2.31251966616651 -0.70707707145830 + C 1.54789797302129 1.17794394922940 -0.20152641195572 + H 1.66233672780611 3.18876611860247 0.45275091823261 + H -0.81400559043194 3.45862414326967 0.19813244358406 + H -0.61540683971183 2.50942825627453 1.67358348813663 + H -1.37202297282570 1.49933178535217 -1.14596867972113 + H -2.32143895428727 1.34965181915768 0.35329514558094 + H -0.51096543371323 -0.15664513029894 1.30415789590369 + H -1.74685382548001 -1.13221694811524 -1.37565993300014 + H -1.84083813216822 -2.19630938224436 1.54492005488826 + H -2.68626037714500 -2.91896086474940 0.02948943078669 + H 0.63656976728240 -0.22177984069127 -1.54959284485665 + H 1.76243521260330 -1.29249572592268 1.13638693877844 + H 1.78118502570737 -2.34572262756262 -1.79148101925294 + H 2.54631310365599 -3.15337585654137 -0.27597707463233 + H 2.62757591671403 1.13510633919405 -0.42389784074971 diff --git a/Butadien/p_{0,9}/orca_opt.xyz b/Butadien/p_{0,9}/orca_opt.xyz new file mode 100644 index 0000000..7a72d73 --- /dev/null +++ b/Butadien/p_{0,9}/orca_opt.xyz @@ -0,0 +1,26 @@ +24 + + C 1.008899 2.317019 0.276471 + C -0.458438 2.472724 0.569666 + C -1.287219 1.341641 -0.047623 + C -0.645991 -0.038067 0.204481 + C -1.524459 -1.153102 -0.291150 + C -2.044113 -2.136115 0.462372 + C 0.767816 -0.099828 -0.447212 + C 1.546060 -1.293097 0.051459 + C 1.980921 -2.312520 -0.707077 + C 1.547898 1.177944 -0.201526 + H 1.662337 3.188766 0.452751 + H -0.814006 3.458624 0.198132 + H -0.615407 2.509428 1.673583 + H -1.372023 1.499332 -1.145969 + H -2.321439 1.349652 0.353295 + H -0.510965 -0.156645 1.304158 + H -1.746854 -1.132217 -1.375660 + H -1.840838 -2.196309 1.544920 + H -2.686260 -2.918961 0.029489 + H 0.636570 -0.221780 -1.549593 + H 1.762435 -1.292496 1.136387 + H 1.781185 -2.345723 -1.791481 + H 2.546313 -3.153376 -0.275977 + H 2.627576 1.135106 -0.423898 diff --git a/Butadien/p_{0,9}/orca_trj.xyz b/Butadien/p_{0,9}/orca_trj.xyz new file mode 100644 index 0000000..874ba18 --- /dev/null +++ b/Butadien/p_{0,9}/orca_trj.xyz @@ -0,0 +1,416 @@ +24 +Coordinates from ORCA-job orca E -388.614898450361 + C 0.922975 2.160207 0.616854 + C -0.462402 2.443410 0.151378 + C -1.231160 1.229481 -0.262086 + C -0.604098 -0.013610 0.332685 + C -1.412779 -1.202267 -0.028599 + C -1.878543 -2.035901 0.899179 + C 0.787077 -0.075688 -0.315170 + C 1.407260 -1.395506 -0.203627 + C 1.823407 -2.073949 -1.269226 + C 1.535623 0.995357 0.415630 + H 1.433156 2.953629 1.139755 + H -0.324857 3.130891 -0.732183 + H -1.060524 2.955771 0.933320 + H -1.211512 1.085593 -1.367706 + H -2.293063 1.251883 0.051594 + H -0.478524 0.106894 1.414210 + H -1.610440 -1.365696 -1.085893 + H -1.645849 -1.816346 1.936628 + H -2.465746 -2.891457 0.579292 + H 0.723319 0.200884 -1.388465 + H 1.529313 -1.833649 0.800324 + H 1.675187 -1.587189 -2.239056 + H 2.279534 -3.050271 -1.156026 + H 2.562645 0.827530 0.777187 +24 +Coordinates from ORCA-job orca E -388.630108965366 + C 0.957958 2.219759 0.584464 + C -0.463887 2.505369 0.181682 + C -1.268625 1.263850 -0.226206 + C -0.630267 -0.031838 0.315752 + C -1.458606 -1.228622 -0.046836 + C -1.943451 -2.093196 0.862679 + C 0.801193 -0.081394 -0.321215 + C 1.461275 -1.412040 -0.190728 + C 1.893895 -2.134462 -1.239239 + C 1.567582 1.039842 0.363498 + H 1.500059 3.029013 1.095236 + H -0.392598 3.210970 -0.681531 + H -1.003408 3.026763 1.000932 + H -1.298830 1.157469 -1.331712 + H -2.323869 1.310540 0.113062 + H -0.511771 0.056064 1.411847 + H -1.660716 -1.374295 -1.120374 + H -1.721810 -1.917361 1.924363 + H -2.545269 -2.948940 0.527974 + H 0.717863 0.154675 -1.404890 + H 1.593870 -1.813369 0.830497 + H 1.746253 -1.709919 -2.244828 + H 2.374038 -3.109997 -1.091702 + H 2.609123 0.881120 0.687274 +24 +Coordinates from ORCA-job orca E -388.634636117330 + C 0.979793 2.253009 0.540486 + C -0.468629 2.536081 0.224991 + C -1.287264 1.285082 -0.180261 + C -0.637394 -0.040048 0.295379 + C -1.474744 -1.229308 -0.083326 + C -1.975800 -2.121100 0.793911 + C 0.803596 -0.084152 -0.331764 + C 1.490394 -1.409453 -0.156985 + C 1.929309 -2.181831 -1.169842 + C 1.582357 1.072773 0.285596 + H 1.552938 3.068976 1.015296 + H -0.482809 3.276106 -0.606069 + H -0.946081 3.040779 1.092159 + H -1.373646 1.224514 -1.286363 + H -2.326748 1.343322 0.201662 + H -0.518314 -0.000046 1.399590 + H -1.673323 -1.350853 -1.165113 + H -1.773361 -1.998125 1.870594 + H -2.583756 -2.968820 0.442569 + H 0.696781 0.096843 -1.426160 + H 1.634109 -1.755874 0.883944 + H 1.783333 -1.838312 -2.208038 + H 2.426407 -3.144682 -0.979185 + H 2.642854 0.925120 0.546928 +24 +Coordinates from ORCA-job orca E -388.637184991296 + C 0.996753 2.277514 0.480223 + C -0.474034 2.547569 0.289279 + C -1.296768 1.298356 -0.125377 + C -0.635581 -0.044039 0.273216 + C -1.481591 -1.216705 -0.134475 + C -2.004871 -2.131329 0.702595 + C 0.800570 -0.086766 -0.351380 + C 1.511935 -1.394222 -0.109307 + C 1.955732 -2.225370 -1.069645 + C 1.588029 1.102973 0.179323 + H 1.604009 3.103158 0.893819 + H -0.591198 3.338468 -0.484437 + H -0.879089 3.004361 1.219195 + H -1.439412 1.292344 -1.228056 + H -2.317273 1.353899 0.304845 + H -0.511209 -0.061857 1.380234 + H -1.672143 -1.308716 -1.222275 + H -1.827862 -2.066340 1.790138 + H -2.619582 -2.965610 0.329655 + H 0.671128 0.023031 -1.454846 + H 1.670886 -1.665094 0.952022 + H 1.808995 -1.982294 -2.136121 + H 2.472430 -3.166426 -0.823765 + H 2.670144 0.973094 0.345140 +24 +Coordinates from ORCA-job orca E -388.638681918802 + C 1.006190 2.292822 0.416891 + C -0.476313 2.539350 0.363700 + C -1.297950 1.304766 -0.078945 + C -0.629788 -0.044975 0.253537 + C -1.484618 -1.198843 -0.186181 + C -2.031055 -2.127061 0.616276 + C 0.794766 -0.089839 -0.377314 + C 1.526077 -1.370936 -0.060995 + C 1.974322 -2.257594 -0.964194 + C 1.585202 1.127182 0.067007 + H 1.638632 3.130532 0.760314 + H -0.686024 3.385284 -0.328765 + H -0.810311 2.919255 1.356182 + H -1.474433 1.350440 -1.176300 + H -2.305565 1.345004 0.382666 + H -0.498398 -0.111755 1.358849 + H -1.667096 -1.263190 -1.277395 + H -1.875374 -2.109007 1.708990 + H -2.654064 -2.945385 0.222385 + H 0.652285 -0.051664 -1.485234 + H 1.699446 -1.562731 1.015152 + H 1.823991 -2.109368 -2.047360 + H 2.508788 -3.172397 -0.662602 + H 2.681289 1.020111 0.123337 +24 +Coordinates from ORCA-job orca E -388.639806788921 + C 1.009800 2.302614 0.351749 + C -0.472698 2.514805 0.448537 + C -1.294309 1.309839 -0.044616 + C -0.625715 -0.045664 0.233882 + C -1.491206 -1.180618 -0.235703 + C -2.060030 -2.115192 0.540474 + C 0.786674 -0.094482 -0.409241 + C 1.538283 -1.340825 -0.014397 + C 1.993671 -2.279987 -0.856361 + C 1.574917 1.148537 -0.052194 + H 1.656949 3.154536 0.622010 + H -0.762431 3.419298 -0.132894 + H -0.730842 2.784783 1.499474 + H -1.476762 1.407194 -1.137992 + H -2.299178 1.329251 0.424871 + H -0.487084 -0.149962 1.335402 + H -1.667182 -1.220483 -1.328581 + H -1.918774 -2.132014 1.634918 + H -2.693455 -2.916189 0.128188 + H 0.640545 -0.128016 -1.517158 + H 1.722798 -1.451846 1.071035 + H 1.838368 -2.220315 -1.947125 + H 2.544508 -3.164010 -0.497988 + H 2.673153 1.068745 -0.116293 +24 +Coordinates from ORCA-job orca E -388.640606243680 + C 1.008681 2.307534 0.298741 + C -0.463688 2.481343 0.527262 + C -1.288609 1.316950 -0.029663 + C -0.627533 -0.046915 0.216469 + C -1.503005 -1.167295 -0.273669 + C -2.086539 -2.103379 0.489206 + C 0.777697 -0.099862 -0.439128 + C 1.548908 -1.310400 0.022706 + C 2.011847 -2.291005 -0.765967 + C 1.559790 1.165522 -0.155882 + H 1.659351 3.173257 0.507964 + H -0.806365 3.435511 0.066668 + H -0.654056 2.626432 1.617329 + H -1.445389 1.458207 -1.122438 + H -2.302462 1.320339 0.421137 + H -0.484587 -0.170857 1.314796 + H -1.676693 -1.189387 -1.366758 + H -1.948068 -2.138328 1.583275 + H -2.729866 -2.889875 0.064563 + H 0.636743 -0.192034 -1.543858 + H 1.741079 -1.353724 1.111374 + H 1.848590 -2.298400 -1.857029 + H 2.575925 -3.145494 -0.360073 + H 2.648246 1.111862 -0.327027 +24 +Coordinates from ORCA-job orca E -388.640940261964 + C 1.007211 2.309784 0.274453 + C -0.457570 2.460134 0.571294 + C -1.285712 1.325520 -0.032641 + C -0.634223 -0.047459 0.206969 + C -1.513857 -1.162338 -0.290369 + C -2.096608 -2.101113 0.471409 + C 0.771486 -0.103121 -0.454210 + C 1.554295 -1.293385 0.041707 + C 2.018752 -2.295239 -0.720665 + C 1.549422 1.174828 -0.208999 + H 1.656930 3.183361 0.452353 + H -0.818203 3.440951 0.188426 + H -0.613231 2.517532 1.674794 + H -1.403599 1.487273 -1.127421 + H -2.311960 1.324178 0.389318 + H -0.491934 -0.172640 1.304608 + H -1.690790 -1.175178 -1.382832 + H -1.948756 -2.138286 1.563981 + H -2.744037 -2.881459 0.041631 + H 0.637860 -0.223743 -1.556348 + H 1.751777 -1.302965 1.130079 + H 1.845585 -2.328729 -1.809625 + H 2.589051 -3.133823 -0.291278 + H 2.628110 1.135918 -0.436636 +24 +Coordinates from ORCA-job orca E -388.641029191382 + C 1.007756 2.311203 0.276664 + C -0.458973 2.462036 0.573728 + C -1.287035 1.330744 -0.040966 + C -0.639155 -0.046424 0.206092 + C -1.517082 -1.163171 -0.288961 + C -2.087701 -2.107949 0.476119 + C 0.770296 -0.103014 -0.452949 + C 1.553109 -1.294118 0.043204 + C 2.012404 -2.298341 -0.720799 + C 1.549085 1.175979 -0.207750 + H 1.658420 3.184798 0.453103 + H -0.815390 3.447257 0.200134 + H -0.616095 2.501634 1.677418 + H -1.383646 1.489683 -1.138092 + H -2.318936 1.331394 0.366435 + H -0.499706 -0.165155 1.304754 + H -1.700557 -1.172998 -1.380546 + H -1.927184 -2.141429 1.566993 + H -2.733010 -2.890072 0.046371 + H 0.639035 -0.222788 -1.555257 + H 1.753303 -1.304390 1.131091 + H 1.832023 -2.324553 -1.808805 + H 2.581479 -3.137853 -0.291752 + H 2.627561 1.137529 -0.436228 +24 +Coordinates from ORCA-job orca E -388.641051024349 + C 1.007952 2.312686 0.279595 + C -0.460441 2.466627 0.570349 + C -1.287817 1.333947 -0.046367 + C -0.641627 -0.044857 0.205592 + C -1.518552 -1.162870 -0.286784 + C -2.077036 -2.114833 0.478989 + C 0.770007 -0.102425 -0.449830 + C 1.551087 -1.296584 0.043133 + C 2.005084 -2.301424 -0.723874 + C 1.549438 1.175810 -0.200976 + H 1.659665 3.185342 0.458290 + H -0.813892 3.451969 0.195393 + H -0.620880 2.504618 1.673579 + H -1.375333 1.489970 -1.144684 + H -2.321644 1.337219 0.355480 + H -0.504233 -0.160352 1.305183 + H -1.709591 -1.168778 -1.377337 + H -1.905967 -2.148718 1.568278 + H -2.720342 -2.898779 0.049597 + H 0.638362 -0.219643 -1.552563 + H 1.753976 -1.309375 1.130553 + H 1.819788 -2.321798 -1.811202 + H 2.572824 -3.143028 -0.297200 + H 2.629169 1.135277 -0.423197 +24 +Coordinates from ORCA-job orca E -388.641058061337 + C 1.007913 2.313810 0.279777 + C -0.460697 2.468851 0.568873 + C -1.287719 1.335878 -0.048683 + C -0.642799 -0.043291 0.204871 + C -1.519892 -1.161245 -0.286491 + C -2.068977 -2.119860 0.477834 + C 0.769772 -0.101913 -0.448061 + C 1.549668 -1.297212 0.044236 + C 1.999570 -2.303851 -0.722865 + C 1.549250 1.175844 -0.198328 + H 1.660088 3.186063 0.458976 + H -0.814345 3.454188 0.194335 + H -0.621252 2.506409 1.672171 + H -1.371972 1.491620 -1.147318 + H -2.322093 1.340988 0.351534 + H -0.506694 -0.158250 1.304896 + H -1.718042 -1.162178 -1.375907 + H -1.889884 -2.157428 1.565710 + H -2.711590 -2.904219 0.048286 + H 0.637601 -0.219091 -1.550900 + H 1.755125 -1.309241 1.131214 + H 1.810916 -2.323766 -1.809621 + H 2.566556 -3.146129 -0.296596 + H 2.629497 1.134025 -0.417941 +24 +Coordinates from ORCA-job orca E -388.641062402440 + C 1.007982 2.314968 0.278886 + C -0.460355 2.470400 0.568155 + C -1.287339 1.337755 -0.049803 + C -0.643837 -0.041348 0.204279 + C -1.521466 -1.158668 -0.287170 + C -2.060093 -2.125398 0.474222 + C 0.769408 -0.101249 -0.446796 + C 1.548130 -1.296810 0.046272 + C 1.993306 -2.306569 -0.719320 + C 1.548915 1.176123 -0.197430 + H 1.660482 3.187009 0.457623 + H -0.815269 3.455773 0.194806 + H -0.619809 2.507668 1.671698 + H -1.370225 1.494121 -1.148469 + H -2.321868 1.344537 0.350020 + H -0.508859 -0.156774 1.304497 + H -1.728223 -1.152742 -1.375016 + H -1.872108 -2.169354 1.560337 + H -2.702505 -2.909511 0.044077 + H 0.637048 -0.219483 -1.549603 + H 1.756750 -1.306112 1.132694 + H 1.801134 -2.328704 -1.805394 + H 2.559481 -3.149000 -0.292390 + H 2.629319 1.133370 -0.416177 +24 +Coordinates from ORCA-job orca E -388.641064392190 + C 1.008199 2.315763 0.277905 + C -0.459763 2.471180 0.568250 + C -1.287079 1.339093 -0.049649 + C -0.644571 -0.039929 0.204186 + C -1.522598 -1.156552 -0.288262 + C -2.053805 -2.129430 0.470368 + C 0.768969 -0.100721 -0.446480 + C 1.547064 -1.295836 0.048126 + C 1.988659 -2.308611 -0.715418 + C 1.548626 1.176568 -0.198096 + H 1.660927 3.187728 0.455795 + H -0.815587 3.456644 0.195862 + H -0.618101 2.508270 1.671984 + H -1.370144 1.496145 -1.148213 + H -2.321552 1.346713 0.350440 + H -0.510020 -0.156215 1.304331 + H -1.735631 -1.145098 -1.374842 + H -1.859614 -2.179163 1.555121 + H -2.696229 -2.913083 0.039480 + H 0.636878 -0.220162 -1.549182 + H 1.758183 -1.302102 1.134087 + H 1.793987 -2.333932 -1.800962 + H 2.554303 -3.150789 -0.287330 + H 2.628898 1.133521 -0.417503 +24 +Coordinates from ORCA-job orca E -388.641065714610 + C 1.008542 2.316490 0.276992 + C -0.459047 2.471929 0.568744 + C -1.286988 1.340449 -0.048886 + C -0.645341 -0.038696 0.204342 + C -1.523653 -1.154538 -0.289646 + C -2.048052 -2.133259 0.466124 + C 0.768380 -0.100212 -0.446626 + C 1.546200 -1.294524 0.049997 + C 1.984236 -2.310663 -0.711055 + C 1.548295 1.177187 -0.199538 + H 1.661587 3.188364 0.453933 + H -0.815253 3.457565 0.197066 + H -0.616429 2.508847 1.672626 + H -1.370780 1.498041 -1.147320 + H -2.321355 1.348554 0.351603 + H -0.510805 -0.156078 1.304283 + H -1.742340 -1.137722 -1.375000 + H -1.848351 -2.188885 1.549579 + H -2.690413 -2.916451 0.034291 + H 0.636767 -0.220940 -1.549180 + H 1.759917 -1.297328 1.135459 + H 1.787068 -2.339895 -1.796038 + H 2.549515 -3.152334 -0.281484 + H 2.628299 1.134101 -0.420267 +24 +Coordinates from ORCA-job orca E -388.641066277471 + C 1.008798 2.316887 0.276563 + C -0.458599 2.472462 0.569291 + C -1.287086 1.341305 -0.048109 + C -0.645827 -0.038142 0.204487 + C -1.524254 -1.153448 -0.290642 + C -2.045004 -2.135406 0.463463 + C 0.767959 -0.099931 -0.446964 + C 1.545927 -1.293570 0.051074 + C 1.981769 -2.311950 -0.708260 + C 1.548038 1.177672 -0.200812 + H 1.662111 3.188675 0.452984 + H -0.814551 3.458267 0.197823 + H -0.615599 2.509240 1.673219 + H -1.371516 1.499043 -1.146475 + H -2.321374 1.349464 0.352641 + H -0.511033 -0.156313 1.304248 + H -1.745845 -1.133609 -1.375337 + H -1.842496 -2.194434 1.546217 + H -2.687234 -2.918355 0.030936 + H 0.636652 -0.221479 -1.549405 + H 1.761391 -1.294057 1.136187 + H 1.782928 -2.343889 -1.792862 + H 2.547020 -3.153132 -0.277645 + H 2.627825 1.134701 -0.422622 +24 +Coordinates from ORCA-job orca E -388.641066456016 + C 1.008899 2.317019 0.276471 + C -0.458438 2.472724 0.569666 + C -1.287219 1.341641 -0.047623 + C -0.645991 -0.038067 0.204481 + C -1.524459 -1.153102 -0.291150 + C -2.044113 -2.136115 0.462372 + C 0.767816 -0.099828 -0.447212 + C 1.546060 -1.293097 0.051459 + C 1.980921 -2.312520 -0.707077 + C 1.547898 1.177944 -0.201526 + H 1.662337 3.188766 0.452751 + H -0.814006 3.458624 0.198132 + H -0.615407 2.509428 1.673583 + H -1.372023 1.499332 -1.145969 + H -2.321439 1.349652 0.353295 + H -0.510965 -0.156645 1.304158 + H -1.746854 -1.132217 -1.375660 + H -1.840838 -2.196309 1.544920 + H -2.686260 -2.918961 0.029489 + H 0.636570 -0.221780 -1.549593 + H 1.762435 -1.292496 1.136387 + H 1.781185 -2.345723 -1.791481 + H 2.546313 -3.153376 -0.275977 + H 2.627576 1.135106 -0.423898