diff --git a/Butadien/p_{0,5}/orca.inp b/Butadien/p_{0,5}/orca.inp new file mode 100644 index 0000000..fda744c --- /dev/null +++ b/Butadien/p_{0,5}/orca.inp @@ -0,0 +1,5 @@ +!PBE D4 DEF2-SVP OPT + +%PAL NPROCS 10 END + +* xyzfile 0 1 orca.xyz diff --git a/Butadien/p_{0,5}/orca.xyz b/Butadien/p_{0,5}/orca.xyz new file mode 100644 index 0000000..216bb80 --- /dev/null +++ b/Butadien/p_{0,5}/orca.xyz @@ -0,0 +1,26 @@ +24 +Coordinates from ORCA-job orca E -388.653628426552 + C -3.19746330276483 -0.04472215427282 -0.25429597396951 + C -2.34029222982804 1.07608999497665 -0.78132600127420 + C -0.87642871444694 0.95414808092415 -0.33692059539385 + C -0.36591901451598 -0.48575604098212 -0.48450314855397 + C 1.09952833381580 -0.67985082058384 -0.21414277605715 + C 1.98688277132805 0.25441917583013 0.20872989913996 + C 3.39144293800790 -0.02026676892482 0.46875369825495 + C 4.29261978466482 0.89680200834662 0.88981500192516 + C -1.21021263241485 -1.43782920155386 0.39769740332953 + C -2.68795026809369 -1.16785735371339 0.29038349989552 + H -4.29226947204563 0.07573533568060 -0.32267839935707 + H -2.75875358419715 2.05367763889536 -0.45619902303660 + H -2.40397764551194 1.09589483175026 -1.89503906564696 + H -0.78569292981808 1.25787648209480 0.72946338638060 + H -0.24084084506467 1.65157856685904 -0.92055850179702 + H -0.54956436718158 -0.79863673036354 -1.54158608494186 + H 1.47013392174724 -1.71256441270550 -0.36135492304183 + H 1.65235306634676 1.29403229350072 0.37244346515869 + H 3.72317620471789 -1.06203095713632 0.30383877234675 + H 4.00069851969646 1.94558499038532 1.06552525614714 + H 5.34481387697211 0.63143003223056 1.07166436551489 + H -0.88374750374922 -1.34242702118081 1.46025363034472 + H -0.99653055638679 -2.49495945050402 0.12517301102150 + H -3.37200535127768 -1.94036951955318 0.68151910361063 diff --git a/Butadien/p_{0,5}/orca_nmr.inp b/Butadien/p_{0,5}/orca_nmr.inp new file mode 100644 index 0000000..d403bf1 --- /dev/null +++ b/Butadien/p_{0,5}/orca_nmr.inp @@ -0,0 +1,5 @@ +!TPSS pcSseg-3 autoaux tightscf NMR + +%PAL NPROCS 10 END + +*xyzfile 0 1 orca_opt.xyz diff --git a/Butadien/p_{0,5}/orca_opt.xyz b/Butadien/p_{0,5}/orca_opt.xyz new file mode 100644 index 0000000..4013c5c --- /dev/null +++ b/Butadien/p_{0,5}/orca_opt.xyz @@ -0,0 +1,26 @@ +24 + + C -3.197463 -0.044722 -0.254296 + C -2.340292 1.076090 -0.781326 + C -0.876429 0.954148 -0.336921 + C -0.365919 -0.485756 -0.484503 + C 1.099528 -0.679851 -0.214143 + C 1.986883 0.254419 0.208730 + C 3.391443 -0.020267 0.468754 + C 4.292620 0.896802 0.889815 + C -1.210213 -1.437829 0.397697 + C -2.687950 -1.167857 0.290383 + H -4.292269 0.075735 -0.322678 + H -2.758754 2.053678 -0.456199 + H -2.403978 1.095895 -1.895039 + H -0.785693 1.257876 0.729463 + H -0.240841 1.651579 -0.920559 + H -0.549564 -0.798637 -1.541586 + H 1.470134 -1.712564 -0.361355 + H 1.652353 1.294032 0.372443 + H 3.723176 -1.062031 0.303839 + H 4.000699 1.945585 1.065525 + H 5.344814 0.631430 1.071664 + H -0.883748 -1.342427 1.460254 + H -0.996531 -2.494959 0.125173 + H -3.372005 -1.940370 0.681519 diff --git a/Butadien/p_{0,5}/orca_trj.xyz b/Butadien/p_{0,5}/orca_trj.xyz new file mode 100644 index 0000000..e938e2c --- /dev/null +++ b/Butadien/p_{0,5}/orca_trj.xyz @@ -0,0 +1,338 @@ +24 +Coordinates from ORCA-job orca E -388.620362524807 + C -3.021353 0.220393 0.117818 + C -2.201865 0.954392 -0.914682 + C -0.770206 0.869294 -0.365514 + C -0.333930 -0.556883 -0.632020 + C 1.108830 -0.765488 -0.321564 + C 1.868339 0.196092 0.207611 + C 3.279647 -0.005117 0.512267 + C 3.976445 1.012587 1.044009 + C -1.225615 -1.492478 0.106816 + C -2.503153 -0.921768 0.553851 + H -3.975166 0.616305 0.472013 + H -2.465084 2.018135 -0.964581 + H -2.234531 0.398081 -1.849864 + H -0.847873 1.066377 0.729282 + H -0.123246 1.608472 -0.883559 + H -0.446895 -0.713666 -1.736916 + H 1.520817 -1.722751 -0.539354 + H 1.388977 1.145265 0.404838 + H 3.732547 -0.964566 0.304534 + H 3.425165 1.921809 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ORCA-job orca E -388.644984289231 + C -3.149937 0.124961 0.049433 + C -2.342618 0.978612 -0.916652 + C -0.864506 0.948697 -0.435610 + C -0.336569 -0.486211 -0.620588 + C 1.123733 -0.681901 -0.286792 + C 1.962469 0.250334 0.236331 + C 3.364710 -0.004069 0.540243 + C 4.193267 0.935535 1.063815 + C -1.225838 -1.502214 0.162324 + C -2.597538 -1.008181 0.536330 + H -4.156688 0.446328 0.361454 + H -2.712693 2.020985 -0.958477 + H -2.391291 0.508212 -1.922428 + H -0.865423 1.197508 0.645506 + H -0.242483 1.674927 -0.995637 + H -0.429009 -0.708720 -1.709869 + H 1.523758 -1.693984 -0.493444 + H 1.566669 1.259560 0.446433 + H 3.742155 -1.019546 0.323418 + H 3.789647 1.940250 1.270120 + H 5.246178 0.700500 1.278674 + H -0.701070 -1.830098 1.087784 + H -1.325505 -2.440899 -0.429346 + H -3.171416 -1.610588 1.263635 +24 +Coordinates from ORCA-job orca E -388.648795029146 + C -3.165667 0.081808 0.006387 + C -2.358548 1.002674 -0.884793 + C -0.878727 0.960229 -0.452006 + C -0.343526 -0.475331 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