Atomic coordinates [Å]
(optimized)
| 153 |
|
|
|
| /UCl UCl-geopt |
|
|
|
| U |
10.048155 |
11.200710 |
5.500804 |
| P |
8.579553 |
12.150307 |
2.268373 |
| P |
8.226164 |
12.154316 |
8.542086 |
| P |
13.584927 |
12.308489 |
5.666218 |
| Cl |
9.925777 |
8.570058 |
5.541034 |
| N |
9.117919 |
11.918215 |
3.727985 |
| N |
12.061101 |
11.987553 |
5.550721 |
| N |
8.950420 |
11.924442 |
7.167458 |
| N |
9.332707 |
11.355689 |
0.977840 |
| N |
6.946408 |
11.764520 |
2.194918 |
| N |
7.794842 |
13.770576 |
8.968913 |
| N |
14.230633 |
12.706386 |
4.123592 |
| N |
14.683385 |
11.166566 |
6.306412 |
| N |
6.850638 |
11.194241 |
8.640054 |
| N |
8.807130 |
13.707191 |
1.558995 |
| C |
6.136602 |
11.593715 |
3.406651 |
| N |
9.091315 |
11.910752 |
9.977384 |
| N |
14.089059 |
13.534592 |
6.723604 |
| C |
6.245523 |
11.707118 |
0.908330 |
| C |
7.292451 |
14.726523 |
7.926509 |
| C |
7.397934 |
14.839112 |
3.262519 |
| C |
13.317259 |
14.784823 |
6.986029 |
| C |
9.182011 |
13.117372 |
10.800477 |
| C |
8.769177 |
9.067496 |
1.777387 |
| C |
8.436323 |
15.300378 |
7.065394 |
| C |
8.805623 |
14.290723 |
9.898671 |
| C |
14.622156 |
9.706811 |
5.959430 |
| C |
5.750918 |
10.142999 |
3.696306 |
| C |
6.276231 |
10.525756 |
7.465726 |
| C |
5.477856 |
12.977784 |
0.537349 |
| C |
11.431639 |
11.106863 |
9.774322 |
| C |
14.940111 |
11.517767 |
7.710587 |
| C |
9.936125 |
12.281889 |
0.016992 |
| C |
15.667724 |
12.977387 |
3.986142 |
| C |
10.006815 |
10.765338 |
10.253084 |
| C |
16.004633 |
14.460020 |
3.831846 |
| C |
6.090951 |
11.107830 |
9.891879 |
| C |
8.643698 |
14.958085 |
2.372153 |
| C |
9.869528 |
15.228181 |
3.266032 |
| C |
12.633613 |
15.259214 |
5.695009 |
| C |
9.747453 |
9.920079 |
0.958787 |
| C |
15.029547 |
13.042678 |
7.736187 |
| C |
4.877925 |
12.037876 |
9.972373 |
| C |
14.224523 |
9.533542 |
4.485506 |
| C |
13.426654 |
12.701383 |
2.989114 |
| C |
6.426181 |
9.004764 |
7.478977 |
| C |
9.519337 |
9.498298 |
9.537215 |
| C |
14.293880 |
15.878253 |
7.451680 |
| C |
10.001738 |
13.642104 |
0.705265 |
| C |
11.165807 |
9.771723 |
1.539625 |
| C |
16.032454 |
9.121636 |
6.150671 |
| C |
12.246312 |
14.535231 |
8.064699 |
| C |
13.616187 |
8.955788 |
6.850258 |
| C |
9.712605 |
9.422482 |
-0.497757 |
| C |
8.432458 |
16.132163 |
1.400549 |
| C |
10.005023 |
10.487113 |
11.766803 |
| C |
13.816808 |
12.932259 |
1.720040 |
| C |
6.556914 |
15.870236 |
8.646369 |
| C |
6.289834 |
14.011279 |
7.007574 |
| H |
5.231163 |
12.220068 |
3.322308 |
| H |
6.718571 |
11.986275 |
4.249609 |
| H |
6.993728 |
11.485541 |
0.134186 |
| H |
5.559009 |
10.843647 |
0.929211 |
| H |
6.502416 |
14.614021 |
2.670815 |
| H |
7.239078 |
15.793721 |
3.782457 |
| H |
7.529140 |
14.061456 |
4.024569 |
| H |
8.498189 |
13.056126 |
11.667761 |
| H |
10.201994 |
13.260586 |
11.186519 |
| H |
7.747999 |
9.147019 |
1.383246 |
| H |
8.767459 |
9.355230 |
2.835330 |
| H |
9.083242 |
8.016372 |
1.726824 |
| H |
8.025024 |
15.965104 |
6.293104 |
| H |
8.985881 |
14.488245 |
6.572368 |
| H |
9.143289 |
15.890479 |
7.664711 |
| H |
8.393908 |
15.116439 |
10.495642 |
| H |
9.706046 |
14.658103 |
9.374082 |
| H |
5.234233 |
9.675885 |
2.845868 |
| H |
5.071200 |
10.102345 |
4.559974 |
| H |
6.640754 |
9.544128 |
3.930990 |
| H |
5.210790 |
10.805544 |
7.381389 |
| H |
6.782547 |
10.928357 |
6.579638 |
| H |
6.172912 |
13.819197 |
0.420676 |
| H |
4.733200 |
13.241982 |
1.302062 |
| H |
4.941398 |
12.833703 |
-0.412052 |
| H |
11.433375 |
11.292785 |
8.691475 |
| H |
12.120753 |
10.276944 |
9.989314 |
| H |
11.818943 |
12.005155 |
10.277144 |
| H |
15.882227 |
11.068164 |
8.053061 |
| H |
14.129068 |
11.176299 |
8.380022 |
| H |
10.948787 |
11.957525 |
-0.264011 |
| H |
9.330340 |
12.340159 |
-0.906222 |
| H |
16.164318 |
12.559711 |
4.871458 |
| H |
16.035345 |
12.402436 |
3.118907 |
| H |
15.753150 |
15.004640 |
4.750800 |
| H |
15.451760 |
14.913091 |
2.998745 |
| H |
17.079920 |
14.585688 |
3.639763 |
| H |
6.783099 |
11.326725 |
10.717002 |
| H |
5.772455 |
10.060664 |
10.028365 |
| H |
10.780745 |
15.404726 |
2.678192 |
| H |
10.044677 |
14.370941 |
3.928293 |
| H |
9.696842 |
16.120270 |
3.884641 |
| H |
13.367493 |
15.466800 |
4.905821 |
| H |
12.073840 |
16.181603 |
5.901422 |
| H |
11.926457 |
14.508047 |
5.324952 |
| H |
14.765760 |
13.413414 |
8.737052 |
| H |
16.058190 |
13.378647 |
7.510471 |
| H |
5.201180 |
13.085945 |
9.932337 |
| H |
4.335923 |
11.875182 |
10.915578 |
| H |
4.172018 |
11.857223 |
9.149133 |
| H |
14.923197 |
10.051478 |
3.815538 |
| H |
13.210608 |
9.906761 |
4.293404 |
| H |
14.237336 |
8.463578 |
4.239744 |
| H |
12.383045 |
12.475194 |
3.217582 |
| H |
6.004751 |
8.556864 |
8.390496 |
| H |
7.481958 |
8.717046 |
7.397845 |
| H |
5.894294 |
8.570870 |
6.620000 |
| H |
9.516128 |
9.616340 |
8.446716 |
| H |
8.507014 |
9.225563 |
9.860990 |
| H |
10.197364 |
8.668360 |
9.777911 |
| H |
15.077086 |
16.050032 |
6.700169 |
| H |
14.778670 |
15.626863 |
8.404849 |
| H |
13.746536 |
16.819670 |
7.598063 |
| H |
9.990289 |
14.450572 |
-0.038795 |
| H |
10.937315 |
13.724620 |
1.288398 |
| H |
11.898308 |
10.387759 |
0.999474 |
| H |
11.499343 |
8.725538 |
1.488595 |
| H |
11.175231 |
10.079596 |
2.594101 |
| H |
16.761764 |
9.663868 |
5.533030 |
| H |
16.038360 |
8.064443 |
5.850713 |
| H |
16.360437 |
9.164809 |
7.198463 |
| H |
11.523810 |
13.785337 |
7.716373 |
| H |
11.708242 |
15.467634 |
8.290627 |
| H |
12.696889 |
14.176176 |
9.001631 |
| H |
13.567679 |
7.898830 |
6.554835 |
| H |
12.607173 |
9.373653 |
6.744306 |
| H |
13.903979 |
8.991556 |
7.910441 |
| H |
10.437698 |
9.944293 |
-1.136741 |
| H |
8.709773 |
9.554552 |
-0.928542 |
| H |
9.959724 |
8.352433 |
-0.523857 |
| H |
9.317247 |
16.317854 |
0.776870 |
| H |
8.235586 |
17.051444 |
1.969828 |
| H |
7.574229 |
15.940377 |
0.741473 |
| H |
10.638714 |
9.615520 |
11.980274 |
| H |
8.987100 |
10.265348 |
12.117724 |
| H |
10.397194 |
11.332044 |
12.349148 |
| H |
14.838740 |
13.175180 |
1.432674 |
| H |
13.076745 |
12.873004 |
0.924697 |
| H |
6.106638 |
16.545336 |
7.905223 |
| H |
7.234825 |
16.471894 |
9.267145 |
| H |
5.756773 |
15.473684 |
9.286778 |
| H |
5.871417 |
14.738330 |
6.298398 |
| H |
5.465432 |
13.571276 |
7.581839 |
| H |
6.782163 |
13.221347 |
6.426746 |