Molecular Structures of Alumina Nanoballs and Nanotubes: A Theoretical Study Mikko Linnolahti* and Tapani A. Pakkanen Department of Chemistry, University of Joensuu, P.O. Box 111, FIN-80101 Joensuu, Finland SUPPORTING INFORMATION Al4O6 (Tetrahedron) Input keywords: opt freq HF/3-21G* symm=loose Input coordinates: Al -0.089683 -0.071524 0.102709 O 0.794429 0.264284 -3.220534 Al -0.113786 1.355753 -1.919213 O 0.705930 1.655770 -0.202339 Al -0.023800 -1.107409 -2.144171 O 0.826806 -1.652952 -0.504522 O -1.867161 -1.573576 -2.451265 O -1.988037 1.735146 -2.149082 Al -2.095193 -0.012432 -1.346534 O -1.955661 -0.182090 0.566930 Output coordinates: Al 0.956526 -0.956526 0.956526 O 0.000000 2.010940 0.000000 Al -0.956526 0.956526 0.956526 O 0.000000 0.000000 2.010940 Al 0.956526 0.956526 -0.956526 O 2.010940 0.000000 0.000000 O 0.000000 0.000000 -2.010940 O -2.010940 0.000000 0.000000 Al -0.956526 -0.956526 -0.956526 O 0.000000 -2.010940 0.000000 Input keywords: opt B3LYP/6-31G* Input coordinates: Al 0.956526 -0.956526 0.956526 O 0.000000 2.010940 0.000000 Al -0.956526 0.956526 0.956526 O 0.000000 0.000000 2.010940 Al 0.956526 0.956526 -0.956526 O 2.010940 0.000000 0.000000 O 0.000000 0.000000 -2.010940 O -2.010940 0.000000 0.000000 Al -0.956526 -0.956526 -0.956526 O 0.000000 -2.010940 0.000000 Output coordinates: Al 0.952092 -0.952092 0.952092 O 0.000000 2.059702 0.000000 Al -0.952092 0.952092 0.952092 O 0.000000 0.000000 2.059702 Al 0.952092 0.952092 -0.952092 O 2.059702 0.000000 0.000000 O 0.000000 0.000000 -2.059702 O -2.059702 0.000000 0.000000 Al -0.952092 -0.952092 -0.952092 O 0.000000 -2.059702 0.000000 Input keywords: opt MP2/6-311G* Input coordinates: Al 0.956526 -0.956526 0.956526 O 0.000000 2.010940 0.000000 Al -0.956526 0.956526 0.956526 O 0.000000 0.000000 2.010940 Al 0.956526 0.956526 -0.956526 O 2.010940 0.000000 0.000000 O 0.000000 0.000000 -2.010940 O -2.010940 0.000000 0.000000 Al -0.956526 -0.956526 -0.956526 O 0.000000 -2.010940 0.000000 Output coordinates: Al 0.951884 -0.951884 0.951884 O 0.000000 2.058157 0.000000 Al -0.951884 0.951884 0.951884 O 0.000000 0.000000 2.058157 Al 0.951884 0.951884 -0.951884 O 2.058157 0.000000 0.000000 O 0.000000 0.000000 -2.058157 O -2.058157 0.000000 0.000000 Al -0.951884 -0.951884 -0.951884 O 0.000000 -2.058157 0.000000 Al8O12 (Cube) Input keywords: opt freq HF/3-21G* symm=loose Input coordinates: Al 2.698546 0.872511 1.099146 O 0.410017 1.445054 -2.461096 Al -0.841722 2.148814 -1.201742 O -0.349871 3.618968 -0.086024 Al 0.421821 2.959939 1.532084 O 2.305331 2.661742 1.639642 O 2.725091 -0.532035 2.393227 O -2.585312 1.382418 -1.058105 O -0.689998 2.599105 3.042633 Al 1.435004 0.061386 -1.634679 O 3.065218 0.487828 -0.735430 O 0.829776 -1.748723 -1.707512 Al -0.282042 -2.109556 -0.196962 Al -2.558768 -0.022129 0.235975 Al -1.295225 0.788996 2.969801 Al 0.981501 -1.298431 2.536863 O -2.165552 -1.811359 -0.304521 O -2.925439 0.362555 2.070552 O -0.270238 -0.594672 3.796218 O 0.489649 -2.768586 1.421145 Output coordinates: Al 2.628642 0.860616 1.087669 O 0.367515 1.317616 -2.070150 Al -0.817479 2.102977 -1.152031 O -0.297419 3.219886 0.008142 Al 0.412462 2.892531 1.509093 O 2.025998 2.382271 1.518175 O 2.393306 -0.412424 2.177594 O -2.253528 1.262806 -0.842472 O -0.595045 2.327461 2.745853 Al 1.398701 0.071061 -1.573455 O 2.690932 0.480001 -0.560117 O 0.734824 -1.477079 -1.410731 Al -0.272683 -2.042149 -0.173972 Al -2.488863 -0.010233 0.247452 Al -1.258922 0.779321 2.908576 Al 0.957258 -1.252594 2.487152 O -1.886220 -1.531888 -0.183053 O -2.551154 0.370382 1.895239 O -0.227737 -0.467233 3.405272 O 0.437198 -2.369503 1.326980 Input keywords: opt B3LYP/6-31G* Input coordinates: Al 2.628642 0.860616 1.087669 O 0.367515 1.317616 -2.070150 Al -0.817479 2.102977 -1.152031 O -0.297419 3.219886 0.008142 Al 0.412462 2.892531 1.509093 O 2.025998 2.382271 1.518175 O 2.393306 -0.412424 2.177594 O -2.253528 1.262806 -0.842472 O -0.595045 2.327461 2.745853 Al 1.398701 0.071061 -1.573455 O 2.690932 0.480001 -0.560117 O 0.734824 -1.477079 -1.410731 Al -0.272683 -2.042149 -0.173972 Al -2.488863 -0.010233 0.247452 Al -1.258922 0.779321 2.908576 Al 0.957258 -1.252594 2.487152 O -1.886220 -1.531888 -0.183053 O -2.551154 0.370382 1.895239 O -0.227737 -0.467233 3.405272 O 0.437198 -2.369503 1.326980 Output coordinates: Al 1.508796 1.508796 1.508796 O 2.084735 0.000000 2.084735 Al 1.508796 -1.508796 1.508796 O 1.508796 1.508796 -1.508796 Al 2.084735 2.084735 0.000000 O 0.000000 2.084735 2.084735 O 0.000000 -2.084735 2.084735 O 0.000000 2.084735 -2.084735 O 1.508796 1.508796 -1.508796 Al 1.508796 1.508796 1.508796 O 1.508796 -1.508796 1.508796 O 2.084735 2.084735 0.000000 Al 2.084735 -2.084735 0.000000 Al 2.084735 0.000000 2.084735 Al 2.084735 0.000000 -2.084735 Al 1.508796 -1.508796 -1.508796 O 2.084735 -2.084735 0.000000 O 1.508796 -1.508796 -1.508796 O 2.084735 0.000000 -2.084735 O 0.000000 -2.084735 -2.084735 Input keywords: opt MP2/6-311G* Input coordinates: Al 2.628642 0.860616 1.087669 O 0.367515 1.317616 -2.070150 Al -0.817479 2.102977 -1.152031 O -0.297419 3.219886 0.008142 Al 0.412462 2.892531 1.509093 O 2.025998 2.382271 1.518175 O 2.393306 -0.412424 2.177594 O -2.253528 1.262806 -0.842472 O -0.595045 2.327461 2.745853 Al 1.398701 0.071061 -1.573455 O 2.690932 0.480001 -0.560117 O 0.734824 -1.477079 -1.410731 Al -0.272683 -2.042149 -0.173972 Al -2.488863 -0.010233 0.247452 Al -1.258922 0.779321 2.908576 Al 0.957258 -1.252594 2.487152 O -1.886220 -1.531888 -0.183053 O -2.551154 0.370382 1.895239 O -0.227737 -0.467233 3.405272 O 0.437198 -2.369503 1.326980 Output coordinates: Al 1.514363 1.514363 1.514363 O 2.084404 0.000000 2.084404 Al 1.514363 -1.514363 1.514363 O 1.514363 1.514363 -1.514363 Al 2.084404 2.084404 0.000000 O 0.000000 2.084404 2.084404 O 0.000000 -2.084404 2.084404 O 0.000000 2.084404 -2.084404 O 1.514363 1.514363 -1.514363 Al 1.514363 1.514363 1.514363 O 1.514363 -1.514363 1.514363 O 2.084404 2.084404 0.000000 Al 2.084404 -2.084404 0.000000 Al 2.084404 0.000000 2.084404 Al 2.084404 0.000000 -2.084404 Al 1.514363 -1.514363 -1.514363 O 2.084404 -2.084404 0.000000 O 1.514363 -1.514363 -1.514363 O 2.084404 0.000000 -2.084404 O 0.000000 -2.084404 -2.084404 Al20O30 (Dodecahedron) Input keywords: opt freq HF/3-21G* symm=loose Input coordinates: Al 0.000000 4.895349 0.000000 O 0.257838 4.993798 1.889954 O -1.765668 4.993798 -0.721683 O 1.507829 4.993798 -1.168272 Al 0.441148 3.648778 3.233613 Al -3.020965 3.648778 -1.234761 Al 2.579817 3.648778 -1.998852 O 2.182859 3.086337 3.779693 O -1.090638 3.086337 4.226282 O -4.364739 3.086337 0.000565 O -3.114748 3.086337 -3.057661 O 4.205387 3.086337 -1.168621 O 2.181881 3.086337 -3.780258 Al -4.446876 1.631783 1.235727 Al -2.307172 1.631783 3.997334 Al 3.293609 1.631783 3.233244 Al 4.615379 1.631783 -0.000597 Al 1.153267 1.631783 -4.468971 Al -2.308207 1.631783 -3.996737 O -0.675030 1.907461 -4.947964 O -3.947548 1.907461 3.058575 O 4.622578 1.907461 1.889390 O -2.022528 0.000000 4.948314 O 3.274101 0.000000 4.225717 O 5.296629 0.000000 -0.722596 O 2.022528 0.000000 -4.948314 O -3.274101 0.000000 -4.225717 O -5.296629 0.000000 0.722596 Al -1.153267 -1.631783 4.468971 Al 2.308207 -1.631783 3.996737 Al 4.446876 -1.631783 -1.235727 Al 2.307172 -1.631783 -3.997334 Al -3.293609 -1.631783 -3.233244 Al -4.615379 -1.631783 0.000597 O 1.090638 -3.086337 -4.226282 O -2.182859 -3.086337 -3.779693 O -4.622578 -1.907461 -1.889390 O -2.181881 -3.086337 3.780258 O -4.205387 -3.086337 1.168621 O 0.675029 -1.907461 4.947965 O 3.114748 -3.086337 3.057661 O 4.364739 -3.086337 -0.000565 O 3.947548 -1.907461 -3.058575 Al -2.579817 -3.648777 1.998852 Al 3.020965 -3.648777 1.234761 Al -0.441148 -3.648777 -3.233613 O -1.507829 -4.993798 1.168272 O 1.765668 -4.993798 0.721683 O -0.257838 -4.993798 -1.889954 Al -0.000000 -4.895349 0.000000 Output coordinates: Al 0.000000 -2.751858 3.602229 O -1.450165 -1.995981 3.991962 O 1.450165 -1.995981 3.991962 O 0.000000 -3.991962 2.467168 Al -2.617173 -0.850371 3.602229 Al 2.617173 -0.850371 3.602229 Al 0.000000 -4.452600 0.850371 O -3.796581 -1.233584 2.467168 O -2.346416 0.762397 3.991962 O 2.346416 0.762397 3.991962 O 3.796581 -1.233584 2.467168 O -1.450165 -4.463149 0.000000 O 1.450165 -4.463149 0.000000 Al 1.617502 2.226300 3.602229 Al -1.617502 2.226300 3.602229 Al -4.234674 -1.375929 0.850371 Al -2.617173 -3.602229 -0.850371 Al 2.617173 -3.602229 -0.850371 Al 4.234674 -1.375929 0.850371 O 3.796581 -2.758378 0.000000 O 0.000000 2.467168 3.991962 O -3.796581 -2.758378 0.000000 O -2.346416 3.229565 2.467168 O -4.692832 0.000000 0.000000 O -2.346416 -3.229565 -2.467168 O 2.346416 -3.229565 -2.467168 O 4.692832 0.000000 0.000000 O 2.346416 3.229565 2.467168 Al -2.617173 3.602229 0.850371 Al -4.234674 1.375929 -0.850371 Al -1.617502 -2.226300 -3.602229 Al 1.617502 -2.226300 -3.602229 Al 4.234674 1.375929 -0.850371 Al 2.617173 3.602229 0.850371 O 2.346416 -0.762397 -3.991962 O 3.796581 1.233584 -2.467168 O 3.796581 2.758378 0.000000 O -1.450165 4.463149 0.000000 O 1.450165 4.463149 0.000000 O -3.796581 2.758378 0.000000 O -3.796581 1.233584 -2.467168 O -2.346416 -0.762397 -3.991962 O 0.000000 -2.467168 -3.991962 Al 0.000000 4.452600 -0.850371 Al -2.617173 0.850371 -3.602229 Al 2.617173 0.850371 -3.602229 O 0.000000 3.991962 -2.467168 O -1.450165 1.995981 -3.991962 O 1.450165 1.995981 -3.991962 Al 0.000000 2.751858 -3.602229 Input keywords: opt B3LYP/6-31G* iop(2/17=5) Input coordinates: Al 0.000000 -2.751858 3.602229 O -1.450165 -1.995981 3.991962 O 1.450165 -1.995981 3.991962 O 0.000000 -3.991962 2.467168 Al -2.617173 -0.850371 3.602229 Al 2.617173 -0.850371 3.602229 Al 0.000000 -4.452600 0.850371 O -3.796581 -1.233584 2.467168 O -2.346416 0.762397 3.991962 O 2.346416 0.762397 3.991962 O 3.796581 -1.233584 2.467168 O -1.450165 -4.463149 0.000000 O 1.450165 -4.463149 0.000000 Al 1.617502 2.226300 3.602229 Al -1.617502 2.226300 3.602229 Al -4.234674 -1.375929 0.850371 Al -2.617173 -3.602229 -0.850371 Al 2.617173 -3.602229 -0.850371 Al 4.234674 -1.375929 0.850371 O 3.796581 -2.758378 0.000000 O 0.000000 2.467168 3.991962 O -3.796581 -2.758378 0.000000 O -2.346416 3.229565 2.467168 O -4.692832 0.000000 0.000000 O -2.346416 -3.229565 -2.467168 O 2.346416 -3.229565 -2.467168 O 4.692832 0.000000 0.000000 O 2.346416 3.229565 2.467168 Al -2.617173 3.602229 0.850371 Al -4.234674 1.375929 -0.850371 Al -1.617502 -2.226300 -3.602229 Al 1.617502 -2.226300 -3.602229 Al 4.234674 1.375929 -0.850371 Al 2.617173 3.602229 0.850371 O 2.346416 -0.762397 -3.991962 O 3.796581 1.233584 -2.467168 O 3.796581 2.758378 0.000000 O -1.450165 4.463149 0.000000 O 1.450165 4.463149 0.000000 O -3.796581 2.758378 0.000000 O -3.796581 1.233584 -2.467168 O -2.346416 -0.762397 -3.991962 O 0.000000 -2.467168 -3.991962 Al 0.000000 4.452600 -0.850371 Al -2.617173 0.850371 -3.602229 Al 2.617173 0.850371 -3.602229 O 0.000000 3.991962 -2.467168 O -1.450165 1.995981 -3.991962 O 1.450165 1.995981 -3.991962 Al 0.000000 2.751858 -3.602229 Output coordinates: Al 0.000000 -2.752392 3.602928 O -1.470333 -2.023740 4.047480 O 1.470333 -2.023740 4.047480 O 0.000000 -4.047480 2.501480 Al -2.617680 -0.850536 3.602928 Al 2.617680 -0.850536 3.602928 Al 0.000000 -4.453463 0.850536 O -3.849382 -1.250740 2.501480 O -2.379049 0.773000 4.047480 O 2.379049 0.773000 4.047480 O 3.849382 -1.250740 2.501480 O -1.470333 -4.525220 0.000000 O 1.470333 -4.525220 0.000000 Al 1.617815 2.226732 3.602928 Al -1.617815 2.226732 3.602928 Al -4.235495 -1.376196 0.850536 Al -2.617680 -3.602928 -0.850536 Al 2.617680 -3.602928 -0.850536 Al 4.235495 -1.376196 0.850536 O 3.849382 -2.796740 0.000000 O 0.000000 2.501480 4.047480 O -3.849382 -2.796740 0.000000 O -2.379049 3.274480 2.501480 O -4.758098 0.000000 0.000000 O -2.379049 -3.274480 -2.501480 O 2.379049 -3.274480 -2.501480 O 4.758098 0.000000 0.000000 O 2.379049 3.274480 2.501480 Al -2.617680 3.602928 0.850536 Al -4.235495 1.376196 -0.850536 Al -1.617815 -2.226732 -3.602928 Al 1.617815 -2.226732 -3.602928 Al 4.235495 1.376196 -0.850536 Al 2.617680 3.602928 0.850536 O 2.379049 -0.773000 -4.047480 O 3.849382 1.250740 -2.501480 O 3.849382 2.796740 0.000000 O -1.470333 4.525220 0.000000 O 1.470333 4.525220 0.000000 O -3.849382 2.796740 0.000000 O -3.849382 1.250740 -2.501480 O -2.379049 -0.773000 -4.047480 O 0.000000 -2.501480 -4.047480 Al 0.000000 4.453463 -0.850536 Al -2.617680 0.850536 -3.602928 Al 2.617680 0.850536 -3.602928 O 0.000000 4.047480 -2.501480 O -1.470333 2.023740 -4.047480 O 1.470333 2.023740 -4.047480 Al 0.000000 2.752392 -3.602928 Al12O18 (Truncated tetrahedron) Input keywords: opt freq HF/3-21G* symm=loose Input coordinates: Al 0.899827 -1.343256 3.326938 Al -0.185876 1.643399 3.308660 Al -0.266852 -3.442897 1.325821 Al 2.747174 1.012481 2.260632 Al -2.420640 2.481951 1.289561 Al 0.394572 -3.221432 -1.774609 Al -2.538478 -2.590514 -0.726582 Al 3.397864 1.230352 -0.789488 Al -1.759216 2.703415 -1.810869 Al -3.606563 0.347678 -0.744564 Al 2.211942 -0.903921 -2.823613 Al 1.126239 2.082735 -2.841891 O 1.534404 2.352741 2.877878 O 2.675734 -0.786939 2.897093 O -0.407594 -0.123695 3.998817 O 1.255271 0.433082 -3.795880 O 3.643286 -0.462973 -1.638320 O 2.501956 2.676707 -1.657535 O -3.035291 1.356010 -2.262791 O -1.788606 3.599635 -0.124445 O -3.730603 1.123198 0.996494 O 0.940926 -3.909025 -0.078492 O -1.447089 -3.012969 -2.236053 O -2.142401 -3.245781 1.023232 O -1.729919 2.737954 3.051794 O 0.420100 -3.176523 3.087991 O -4.078403 -1.488549 -0.976385 O 1.729917 -2.737956 -3.051795 O -0.420101 3.176521 -3.087991 O 4.078402 1.488547 0.976384 Output coordinates: Al -1.108934 3.228938 1.108934 Al -1.108934 1.108934 3.228938 Al 1.108934 3.228938 -1.108934 Al -3.228938 1.108934 1.108934 Al 1.108934 -1.108934 3.228938 Al 1.108934 1.108934 -3.228938 Al 3.228938 1.108934 -1.108934 Al -3.228938 -1.108934 -1.108934 Al 1.108934 -3.228938 1.108934 Al 3.228938 -1.108934 1.108934 Al -1.108934 -1.108934 -3.228938 Al -1.108934 -3.228938 -1.108934 O -2.620496 0.638441 2.620496 O -2.620496 2.620496 0.638441 O -0.638441 2.620496 2.620496 O -0.638441 -2.620496 -2.620496 O -2.620496 -0.638441 -2.620496 O -2.620496 -2.620496 -0.638441 O 2.620496 -2.620496 0.638441 O 0.638441 -2.620496 2.620496 O 2.620496 -0.638441 2.620496 O 0.638441 2.620496 -2.620496 O 2.620496 0.638441 -2.620496 O 2.620496 2.620496 -0.638441 O 0.000000 0.000000 3.835331 O 0.000000 3.835331 0.000000 O 3.835331 0.000000 0.000000 O 0.000000 0.000000 -3.835331 O 0.000000 -3.835331 0.000000 O -3.835331 0.000000 0.000000 Input keywords: opt B3LYP/6-31G* Input coordinates: Al -1.108934 3.228938 1.108934 Al -1.108934 1.108934 3.228938 Al 1.108934 3.228938 -1.108934 Al -3.228938 1.108934 1.108934 Al 1.108934 -1.108934 3.228938 Al 1.108934 1.108934 -3.228938 Al 3.228938 1.108934 -1.108934 Al -3.228938 -1.108934 -1.108934 Al 1.108934 -3.228938 1.108934 Al 3.228938 -1.108934 1.108934 Al -1.108934 -1.108934 -3.228938 Al -1.108934 -3.228938 -1.108934 O -2.620496 0.638441 2.620496 O -2.620496 2.620496 0.638441 O -0.638441 2.620496 2.620496 O -0.638441 -2.620496 -2.620496 O -2.620496 -0.638441 -2.620496 O -2.620496 -2.620496 -0.638441 O 2.620496 -2.620496 0.638441 O 0.638441 -2.620496 2.620496 O 2.620496 -0.638441 2.620496 O 0.638441 2.620496 -2.620496 O 2.620496 0.638441 -2.620496 O 2.620496 2.620496 -0.638441 O 0.000000 0.000000 3.835331 O 0.000000 3.835331 0.000000 O 3.835331 0.000000 0.000000 O 0.000000 0.000000 -3.835331 O 0.000000 -3.835331 0.000000 O -3.835331 0.000000 0.000000 Output coordinates: Al -1.088766 3.207122 1.088766 Al -1.088766 1.088766 3.207122 Al 1.088766 3.207122 -1.088766 Al -3.207122 1.088766 1.088766 Al 1.088766 -1.088766 3.207122 Al 1.088766 1.088766 -3.207122 Al 3.207122 1.088766 -1.088766 Al -3.207122 -1.088766 -1.088766 Al 1.088766 -3.207122 1.088766 Al 3.207122 -1.088766 1.088766 Al -1.088766 -1.088766 -3.207122 Al -1.088766 -3.207122 -1.088766 O -2.616731 0.571410 2.616731 O -2.616731 2.616731 0.571410 O -0.571410 2.616731 2.616731 O -0.571410 -2.616731 -2.616731 O -2.616731 -0.571410 -2.616731 O -2.616731 -2.616731 -0.571410 O 2.616731 -2.616731 0.571410 O 0.571410 -2.616731 2.616731 O 2.616731 -0.571410 2.616731 O 0.571410 2.616731 -2.616731 O 2.616731 0.571410 -2.616731 O 2.616731 2.616731 -0.571410 O 0.000000 0.000000 3.935590 O 0.000000 3.935590 0.000000 O 3.935590 0.000000 0.000000 O 0.000000 0.000000 -3.935590 O 0.000000 -3.935590 0.000000 O -3.935590 0.000000 0.000000 Al24O36 (Truncated octahedron) Input keywords: opt freq HF/3-21G* symm=loose Input coordinates: Al -0.000013 4.793523 -2.471755 Al 2.471708 4.793547 -0.000025 Al -0.000000 2.471696 -4.793553 Al -2.471742 4.793529 -0.000034 Al 4.793529 2.471742 -0.000007 Al -0.000021 4.793553 2.471696 Al -2.471717 -0.000038 -4.793542 Al 2.471734 -0.000020 -4.793534 Al -4.793547 2.471708 -0.000024 Al 4.793534 0.000032 2.471734 Al 4.793542 0.000002 -2.471717 Al -0.000017 2.471755 4.793523 Al 0.000017 -2.471755 -4.793523 Al -4.793534 -0.000032 -2.471734 Al -4.793542 -0.000002 2.471717 Al 4.793547 -2.471708 0.000024 Al 2.471717 0.000038 4.793542 Al -2.471734 0.000021 4.793534 Al 0.000021 -4.793553 -2.471696 Al -4.793529 -2.471742 0.000007 Al 2.471742 -4.793529 0.000034 Al 0.000000 -2.471696 4.793553 Al -2.471708 -4.793547 0.000025 Al 0.000013 -4.793523 2.471755 O 1.752590 5.037135 -1.752633 O 1.752620 -1.752630 -5.037125 O 5.037129 1.752634 1.752603 O 1.752590 1.752642 5.037131 O -1.752626 5.037144 1.752571 O -1.752608 -1.752581 5.037147 O -1.752620 5.037122 -1.752639 O -5.037142 1.752576 -1.752625 O -5.037148 1.752598 1.752586 O -1.752620 1.752630 5.037125 O 1.752603 -1.752568 5.037153 O -1.752590 -5.037134 1.752633 O 1.752620 -5.037122 1.752639 O 5.037148 -1.752598 -1.752586 O 5.037142 -1.752576 1.752625 O 1.752584 5.037156 1.752577 O 1.752608 1.752581 -5.037147 O -1.752603 1.752568 -5.037153 O -1.752590 -1.752642 -5.037131 O 1.752626 -5.037143 -1.752571 O -1.752584 -5.037156 -1.752577 O -5.037136 -1.752612 1.752607 O -5.037130 -1.752634 -1.752603 O 5.037136 1.752612 -1.752607 O -0.000023 4.322837 4.322784 O -4.322818 0.000011 4.322803 O -4.322826 4.322795 -0.000034 O -0.000008 4.322784 -4.322837 O -4.322803 -0.000042 -4.322818 O -4.322795 -4.322826 0.000019 O 0.000023 -4.322837 -4.322784 O 4.322818 -0.000011 -4.322803 O 4.322825 -4.322795 0.000034 O 0.000008 -4.322784 4.322837 O 4.322803 0.000042 4.322818 O 4.322795 4.322826 -0.000019 Output coordinates: Al 0.000000 2.276445 4.574928 Al 2.276445 0.000000 4.574928 Al 0.000000 4.574928 2.276445 Al -2.276445 0.000000 4.574928 Al 4.574928 0.000000 2.276445 Al 0.000000 -2.276445 4.574928 Al -2.276445 4.574928 0.000000 Al 2.276445 4.574928 0.000000 Al -4.574928 0.000000 2.276445 Al 4.574928 -2.276445 0.000000 Al 4.574928 2.276445 0.000000 Al 0.000000 -4.574928 2.276445 Al 0.000000 4.574928 -2.276445 Al -4.574928 2.276445 0.000000 Al -4.574928 -2.276445 0.000000 Al 4.574928 0.000000 -2.276445 Al 2.276445 -4.574928 0.000000 Al -2.276445 -4.574928 0.000000 Al 0.000000 2.276445 -4.574928 Al -4.574928 0.000000 -2.276445 Al 2.276445 0.000000 -4.574928 Al 0.000000 -4.574928 -2.276445 Al -2.276445 0.000000 -4.574928 Al 0.000000 -2.276445 -4.574928 O 1.434992 1.434992 4.836694 O 1.434992 4.836694 -1.434992 O 4.836694 -1.434992 1.434992 O 1.434992 -4.836694 1.434992 O -1.434992 -1.434992 4.836694 O -1.434992 -4.836694 -1.434992 O -1.434992 1.434992 4.836694 O -4.836694 1.434992 1.434992 O -4.836694 -1.434992 1.434992 O -1.434992 -4.836694 1.434992 O 1.434992 -4.836694 -1.434992 O -1.434992 -1.434992 -4.836694 O 1.434992 -1.434992 -4.836694 O 4.836694 1.434992 -1.434992 O 4.836694 -1.434992 -1.434992 O 1.434992 -1.434992 4.836694 O 1.434992 4.836694 1.434992 O -1.434992 4.836694 1.434992 O -1.434992 4.836694 -1.434992 O 1.434992 1.434992 -4.836694 O -1.434992 1.434992 -4.836694 O -4.836694 -1.434992 -1.434992 O -4.836694 1.434992 -1.434992 O 4.836694 1.434992 1.434992 O 0.000000 -3.721303 3.721303 O -3.721303 -3.721303 0.000000 O -3.721303 0.000000 3.721303 O 0.000000 3.721303 3.721303 O -3.721303 3.721303 0.000000 O -3.721303 0.000000 -3.721303 O 0.000000 3.721303 -3.721303 O 3.721303 3.721303 0.000000 O 3.721303 0.000000 -3.721303 O 0.000000 -3.721303 -3.721303 O 3.721303 -3.721303 0.000000 O 3.721303 0.000000 3.721303 Input keywords: opt B3LYP/6-31G* Input coordinates: Al 0.000000 2.276445 4.574928 Al 2.276445 0.000000 4.574928 Al 0.000000 4.574928 2.276445 Al -2.276445 0.000000 4.574928 Al 4.574928 0.000000 2.276445 Al 0.000000 -2.276445 4.574928 Al -2.276445 4.574928 0.000000 Al 2.276445 4.574928 0.000000 Al -4.574928 0.000000 2.276445 Al 4.574928 -2.276445 0.000000 Al 4.574928 2.276445 0.000000 Al 0.000000 -4.574928 2.276445 Al 0.000000 4.574928 -2.276445 Al -4.574928 2.276445 0.000000 Al -4.574928 -2.276445 0.000000 Al 4.574928 0.000000 -2.276445 Al 2.276445 -4.574928 0.000000 Al -2.276445 -4.574928 0.000000 Al 0.000000 2.276445 -4.574928 Al -4.574928 0.000000 -2.276445 Al 2.276445 0.000000 -4.574928 Al 0.000000 -4.574928 -2.276445 Al -2.276445 0.000000 -4.574928 Al 0.000000 -2.276445 -4.574928 O 1.434992 1.434992 4.836694 O 1.434992 4.836694 -1.434992 O 4.836694 -1.434992 1.434992 O 1.434992 -4.836694 1.434992 O -1.434992 -1.434992 4.836694 O -1.434992 -4.836694 -1.434992 O -1.434992 1.434992 4.836694 O -4.836694 1.434992 1.434992 O -4.836694 -1.434992 1.434992 O -1.434992 -4.836694 1.434992 O 1.434992 -4.836694 -1.434992 O -1.434992 -1.434992 -4.836694 O 1.434992 -1.434992 -4.836694 O 4.836694 1.434992 -1.434992 O 4.836694 -1.434992 -1.434992 O 1.434992 -1.434992 4.836694 O 1.434992 4.836694 1.434992 O -1.434992 4.836694 1.434992 O -1.434992 4.836694 -1.434992 O 1.434992 1.434992 -4.836694 O -1.434992 1.434992 -4.836694 O -4.836694 -1.434992 -1.434992 O -4.836694 1.434992 -1.434992 O 4.836694 1.434992 1.434992 O 0.000000 -3.721303 3.721303 O -3.721303 -3.721303 0.000000 O -3.721303 0.000000 3.721303 O 0.000000 3.721303 3.721303 O -3.721303 3.721303 0.000000 O -3.721303 0.000000 -3.721303 O 0.000000 3.721303 -3.721303 O 3.721303 3.721303 0.000000 O 3.721303 0.000000 -3.721303 O 0.000000 -3.721303 -3.721303 O 3.721303 -3.721303 0.000000 O 3.721303 0.000000 3.721303 Output coordinates: Al 0.000000 2.285842 4.558925 Al 2.285842 0.000000 4.558925 Al 0.000000 4.558925 2.285842 Al -2.285842 0.000000 4.558925 Al 4.558925 0.000000 2.285842 Al 0.000000 -2.285842 4.558925 Al -2.285842 4.558925 0.000000 Al 2.285842 4.558925 0.000000 Al -4.558925 0.000000 2.285842 Al 4.558925 -2.285842 0.000000 Al 4.558925 2.285842 0.000000 Al 0.000000 -4.558925 2.285842 Al 0.000000 4.558925 -2.285842 Al -4.558925 2.285842 0.000000 Al -4.558925 -2.285842 0.000000 Al 4.558925 0.000000 -2.285842 Al 2.285842 -4.558925 0.000000 Al -2.285842 -4.558925 0.000000 Al 0.000000 2.285842 -4.558925 Al -4.558925 0.000000 -2.285842 Al 2.285842 0.000000 -4.558925 Al 0.000000 -4.558925 -2.285842 Al -2.285842 0.000000 -4.558925 Al 0.000000 -2.285842 -4.558925 O 1.470589 1.470589 4.823376 O 1.470589 4.823376 -1.470589 O 4.823376 -1.470589 1.470589 O 1.470589 -4.823376 1.470589 O -1.470589 -1.470589 4.823376 O -1.470589 -4.823376 -1.470589 O -1.470589 1.470589 4.823376 O -4.823376 1.470589 1.470589 O -4.823376 -1.470589 1.470589 O -1.470589 -4.823376 1.470589 O 1.470589 -4.823376 -1.470589 O -1.470589 -1.470589 -4.823376 O 1.470589 -1.470589 -4.823376 O 4.823376 1.470589 -1.470589 O 4.823376 -1.470589 -1.470589 O 1.470589 -1.470589 4.823376 O 1.470589 4.823376 1.470589 O -1.470589 4.823376 1.470589 O -1.470589 4.823376 -1.470589 O 1.470589 1.470589 -4.823376 O -1.470589 1.470589 -4.823376 O -4.823376 -1.470589 -1.470589 O -4.823376 1.470589 -1.470589 O 4.823376 1.470589 1.470589 O 0.000000 -3.809724 3.809724 O -3.809724 -3.809724 0.000000 O -3.809724 0.000000 3.809724 O 0.000000 3.809724 3.809724 O -3.809724 3.809724 0.000000 O -3.809724 0.000000 -3.809724 O 0.000000 3.809724 -3.809724 O 3.809724 3.809724 0.000000 O 3.809724 0.000000 -3.809724 O 0.000000 -3.809724 -3.809724 O 3.809724 -3.809724 0.000000 O 3.809724 0.000000 3.809724 Al24O36 (Truncated Cube) Input keywords: opt freq HF/3-21G* symm=loose Input coordinates: Al 2.935239 -3.750939 -1.552133 Al 0.979062 -4.904132 0.137874 Al 2.890783 -1.880558 -3.627950 Al 3.235549 -3.611897 1.256350 Al -1.790754 -4.652108 0.421702 Al 3.129909 0.934541 -3.792743 Al 0.874859 -0.361798 -4.909255 Al 3.610510 -1.547564 3.102257 Al -3.508594 -2.998554 1.947294 Al -3.808998 -3.137484 -0.861248 Al 3.508669 2.998594 -1.947295 Al -1.894763 -0.109989 -4.625625 Al 3.849701 1.267541 2.937448 Al 1.894636 0.109904 4.625518 Al -3.129911 -0.934569 3.792808 Al -3.849744 -1.267583 -2.937644 Al 3.809013 3.137522 0.861155 Al 1.790803 4.652134 -0.421683 Al -3.610441 1.547624 -3.102133 Al -0.874932 0.361754 4.909239 Al -2.890764 1.880548 3.627955 Al -0.979016 4.904055 -0.137910 Al -3.235640 3.612030 -1.256340 Al -2.935299 3.750912 1.552089 O -2.668256 -4.628594 2.034415 O -2.988772 -4.776841 -0.964167 O -4.822150 -3.016815 0.664928 O -4.893337 0.242868 -2.952004 O -3.063502 -1.525083 -4.576622 O -2.808102 1.477683 -4.752012 O 2.012687 1.039254 -5.245887 O 1.757658 -1.963585 -5.070128 O 4.162755 -0.580836 -3.879969 O 4.239560 -3.840992 -0.263408 O 1.832035 -5.215489 -1.458037 O 2.152683 -5.067030 1.540535 O -2.012788 -1.039215 5.246017 O -4.162758 0.580815 3.879873 O -1.757683 1.963541 5.070173 O -1.831952 5.215350 1.458025 O -4.239654 3.841154 0.263407 O -2.152673 5.067087 -1.540529 O 2.988881 4.776907 0.964123 O 2.668219 4.628580 -2.034446 O 4.822238 3.016956 -0.664959 O 3.063214 1.525135 4.576303 O 2.808170 -1.477632 4.752131 O 4.893411 -0.242822 2.952118 O 4.263659 -3.213008 2.716680 O -0.505689 -5.953022 0.348645 O -4.133904 -2.449300 3.577023 O 0.635307 0.293841 5.940510 O 3.627960 -3.507155 -3.228266 O 4.769736 2.743415 2.367944 O -3.627926 3.507152 3.228263 O -4.769758 -2.743442 -2.368053 O -4.263690 3.213070 -2.716684 O 0.505704 5.953006 -0.348590 O 4.133956 2.449250 -3.577000 O -0.635372 -0.293889 -5.940571 Output coordinates: Al 3.769256 3.816902 1.513127 Al 1.628857 5.329518 0.000000 Al 3.769164 1.513166 3.816508 Al 3.769256 3.816902 -1.513127 Al -1.628857 5.329518 0.000000 Al 3.769164 -1.513166 3.816508 Al 1.628879 0.000000 5.329227 Al 3.769164 1.513166 -3.816508 Al -3.769256 3.816902 -1.513127 Al -3.769256 3.816902 1.513127 Al 3.769256 -3.816902 1.513127 Al -1.628879 0.000000 5.329227 Al 3.769164 -1.513166 -3.816508 Al 1.628879 0.000000 -5.329227 Al -3.769164 1.513166 -3.816508 Al -3.769164 1.513166 3.816508 Al 3.769256 -3.816902 -1.513127 Al 1.628857 -5.329518 0.000000 Al -3.769164 -1.513166 3.816508 Al -1.628879 0.000000 -5.329227 Al -3.769164 -1.513166 -3.816508 Al -1.628857 -5.329518 0.000000 Al -3.769256 -3.816902 1.513127 Al -3.769256 -3.816902 -1.513127 O -2.488398 4.920341 -1.401569 O -2.488398 4.920341 1.401569 O -4.471248 3.519753 0.000000 O -4.470956 0.000000 3.519087 O -2.488407 1.401584 4.920073 O -2.488407 -1.401584 4.920073 O 2.488407 -1.401584 4.920073 O 2.488407 1.401584 4.920073 O 4.470956 0.000000 3.519087 O 4.471248 3.519753 0.000000 O 2.488398 4.920341 1.401569 O 2.488398 4.920341 -1.401569 O -2.488407 1.401584 -4.920073 O -4.470956 0.000000 -3.519087 O -2.488407 -1.401584 -4.920073 O -2.488398 -4.920341 -1.401569 O -4.471248 -3.519753 0.000000 O -2.488398 -4.920341 1.401569 O 2.488398 -4.920341 -1.401569 O 2.488398 -4.920341 1.401569 O 4.471248 -3.519753 0.000000 O 2.488407 -1.401584 -4.920073 O 2.488407 1.401584 -4.920073 O 4.470956 0.000000 -3.519087 O 4.042679 2.858150 -2.857968 O 0.000000 5.716013 0.000000 O -4.042679 2.858150 -2.857968 O 0.000000 0.000000 -5.715605 O 4.042679 2.858150 2.857968 O 4.042679 -2.858150 -2.857968 O -4.042679 -2.858150 -2.857968 O -4.042679 2.858150 2.857968 O -4.042679 -2.858150 2.857968 O 0.000000 -5.716013 0.000000 O 4.042679 -2.858150 2.857968 O 0.000000 0.000000 5.715605 Input keywords: opt B3LYP/6-31G* Input coordinates: Al 3.769256 3.816902 1.513127 Al 1.628857 5.329518 0.000000 Al 3.769164 1.513166 3.816508 Al 3.769256 3.816902 -1.513127 Al -1.628857 5.329518 0.000000 Al 3.769164 -1.513166 3.816508 Al 1.628879 0.000000 5.329227 Al 3.769164 1.513166 -3.816508 Al -3.769256 3.816902 -1.513127 Al -3.769256 3.816902 1.513127 Al 3.769256 -3.816902 1.513127 Al -1.628879 0.000000 5.329227 Al 3.769164 -1.513166 -3.816508 Al 1.628879 0.000000 -5.329227 Al -3.769164 1.513166 -3.816508 Al -3.769164 1.513166 3.816508 Al 3.769256 -3.816902 -1.513127 Al 1.628857 -5.329518 0.000000 Al -3.769164 -1.513166 3.816508 Al -1.628879 0.000000 -5.329227 Al -3.769164 -1.513166 -3.816508 Al -1.628857 -5.329518 0.000000 Al -3.769256 -3.816902 1.513127 Al -3.769256 -3.816902 -1.513127 O -2.488398 4.920341 -1.401569 O -2.488398 4.920341 1.401569 O -4.471248 3.519753 0.000000 O -4.470956 0.000000 3.519087 O -2.488407 1.401584 4.920073 O -2.488407 -1.401584 4.920073 O 2.488407 -1.401584 4.920073 O 2.488407 1.401584 4.920073 O 4.470956 0.000000 3.519087 O 4.471248 3.519753 0.000000 O 2.488398 4.920341 1.401569 O 2.488398 4.920341 -1.401569 O -2.488407 1.401584 -4.920073 O -4.470956 0.000000 -3.519087 O -2.488407 -1.401584 -4.920073 O -2.488398 -4.920341 -1.401569 O -4.471248 -3.519753 0.000000 O -2.488398 -4.920341 1.401569 O 2.488398 -4.920341 -1.401569 O 2.488398 -4.920341 1.401569 O 4.471248 -3.519753 0.000000 O 2.488407 -1.401584 -4.920073 O 2.488407 1.401584 -4.920073 O 4.470956 0.000000 -3.519087 O 4.042679 2.858150 -2.857968 O 0.000000 5.716013 0.000000 O -4.042679 2.858150 -2.857968 O 0.000000 0.000000 -5.715605 O 4.042679 2.858150 2.857968 O 4.042679 -2.858150 -2.857968 O -4.042679 -2.858150 -2.857968 O -4.042679 2.858150 2.857968 O -4.042679 -2.858150 2.857968 O 0.000000 -5.716013 0.000000 O 4.042679 -2.858150 2.857968 O 0.000000 0.000000 5.715605 Output coordinates: Al 3.746522 1.605590 3.746522 Al 1.605590 3.746522 3.746522 Al 3.746522 -1.605590 3.746522 Al 3.746522 3.746522 1.605590 Al -1.605590 3.746522 3.746522 Al 3.746522 -3.746522 1.605590 Al 1.605590 -3.746522 3.746522 Al 3.746522 3.746522 -1.605590 Al -3.746522 3.746522 1.605590 Al -3.746522 1.605590 3.746522 Al 3.746522 -3.746522 -1.605590 Al -1.605590 -3.746522 3.746522 Al 3.746522 1.605590 -3.746522 Al 1.605590 3.746522 -3.746522 Al -3.746522 3.746522 -1.605590 Al -3.746522 -1.605590 3.746522 Al 3.746522 -1.605590 -3.746522 Al 1.605590 -3.746522 -3.746522 Al -3.746522 -3.746522 1.605590 Al -1.605590 3.746522 -3.746522 Al -3.746522 1.605590 -3.746522 Al -1.605590 -3.746522 -3.746522 Al -3.746522 -3.746522 -1.605590 Al -3.746522 -1.605590 -3.746522 O -2.428018 4.473955 2.428018 O -2.428018 2.428018 4.473955 O -4.473955 2.428018 2.428018 O -4.473955 -2.428018 2.428018 O -2.428018 -2.428018 4.473955 O -2.428018 -4.473955 2.428018 O 2.428018 -4.473955 2.428018 O 2.428018 -2.428018 4.473955 O 4.473955 -2.428018 2.428018 O 4.473955 2.428018 2.428018 O 2.428018 2.428018 4.473955 O 2.428018 4.473955 2.428018 O -2.428018 4.473955 -2.428018 O -4.473955 2.428018 -2.428018 O -2.428018 2.428018 -4.473955 O -2.428018 -2.428018 -4.473955 O -4.473955 -2.428018 -2.428018 O -2.428018 -4.473955 -2.428018 O 2.428018 -2.428018 -4.473955 O 2.428018 -4.473955 -2.428018 O 4.473955 -2.428018 -2.428018 O 2.428018 2.428018 -4.473955 O 2.428018 4.473955 -2.428018 O 4.473955 2.428018 -2.428018 O 4.131264 4.131264 0.000000 O 0.000000 4.131264 4.131264 O -4.131264 4.131264 0.000000 O 0.000000 4.131264 -4.131264 O 4.131264 0.000000 4.131264 O 4.131264 0.000000 -4.131264 O -4.131264 0.000000 -4.131264 O -4.131264 0.000000 4.131264 O -4.131264 -4.131264 0.000000 O 0.000000 -4.131264 -4.131264 O 4.131264 -4.131264 0.000000 O 0.000000 -4.131264 4.131264 Al48O72 (Truncated Cuboctahedron) Input keywords: opt freq HF/3-21G* symm=loose Input coordinates: Al -1.547863 3.749783 5.950704 Al 1.547863 3.749783 5.950704 Al -1.547864 5.950868 3.749709 Al -3.750047 1.547861 5.950761 Al 1.547864 5.950868 3.749709 Al 3.750047 1.547861 5.950761 Al -3.750120 5.950955 1.547862 Al -3.750047 -1.547861 5.950761 Al -5.951218 1.547865 3.749841 Al 3.750120 5.950955 1.547862 Al 3.750047 -1.547861 5.950761 Al 5.951218 1.547865 3.749841 Al -3.750120 5.950955 -1.547862 Al -5.951249 3.749987 1.547864 Al -5.951218 -1.547865 3.749841 Al -1.547863 -3.749783 5.950704 Al 3.750120 5.950955 -1.547862 Al 5.951249 3.749987 1.547864 Al 5.951218 -1.547865 3.749841 Al 1.547863 -3.749783 5.950704 Al -5.951249 3.749987 -1.547864 Al -1.547864 5.950868 -3.749709 Al -5.951249 -3.749987 1.547864 Al -1.547864 -5.950868 3.749709 Al 5.951249 3.749987 -1.547864 Al 1.547864 5.950868 -3.749709 Al 5.951249 -3.749987 1.547864 Al 1.547864 -5.950868 3.749709 Al -5.951218 1.547865 -3.749841 Al -1.547863 3.749783 -5.950704 Al -5.951249 -3.749987 -1.547864 Al -3.750120 -5.950955 1.547862 Al 5.951218 1.547865 -3.749841 Al 1.547863 3.749783 -5.950704 Al 5.951249 -3.749987 -1.547864 Al 3.750120 -5.950955 1.547862 Al -5.951218 -1.547865 -3.749841 Al -3.750047 1.547861 -5.950761 Al -3.750120 -5.950955 -1.547862 Al 5.951218 -1.547865 -3.749841 Al 3.750047 1.547861 -5.950761 Al 3.750120 -5.950955 -1.547862 Al -3.750047 -1.547861 -5.950761 Al -1.547864 -5.950868 -3.749709 Al 3.750047 -1.547861 -5.950761 Al 1.547864 -5.950868 -3.749709 Al -1.547863 -3.749783 -5.950704 Al 1.547863 -3.749783 -5.950704 O -2.568945 -5.891990 -2.568721 O -3.528415 -6.018566 0.000000 O -2.568945 -5.891990 2.568721 O 0.000000 -6.018486 3.527945 O 2.568945 -5.891990 2.568721 O 3.528415 -6.018566 0.000000 O 2.568945 -5.891990 -2.568721 O 0.000000 -6.018486 -3.527945 O -2.568910 -2.568767 -5.891800 O 0.000000 -3.528027 -6.018314 O 2.568910 -2.568767 -5.891800 O 3.528328 0.000000 -6.018366 O 2.568910 2.568767 -5.891800 O 0.000000 3.528027 -6.018314 O -2.568910 2.568767 -5.891800 O -3.528328 0.000000 -6.018366 O -6.018874 -3.528269 0.000000 O -5.892331 -2.568863 -2.568783 O -6.018846 0.000000 -3.528102 O -5.892331 2.568863 -2.568783 O -6.018874 3.528269 0.000000 O -5.892331 2.568863 2.568783 O -6.018846 0.000000 3.528102 O -5.892331 -2.568863 2.568783 O -3.528328 0.000000 6.018366 O -2.568910 2.568767 5.891800 O 0.000000 3.528027 6.018314 O 2.568910 2.568767 5.891800 O 3.528328 0.000000 6.018366 O 2.568910 -2.568767 5.891800 O 0.000000 -3.528027 6.018314 O -2.568910 -2.568767 5.891800 O 5.892331 -2.568863 2.568783 O 6.018846 0.000000 3.528102 O 5.892331 2.568863 2.568783 O 6.018874 3.528269 0.000000 O 5.892331 2.568863 -2.568783 O 6.018846 0.000000 -3.528102 O 5.892331 -2.568863 -2.568783 O 6.018874 -3.528269 0.000000 O 3.528415 6.018566 0.000000 O 2.568945 5.891990 2.568721 O 0.000000 6.018486 3.527945 O -2.568945 5.891990 2.568721 O -3.528415 6.018566 0.000000 O -2.568945 5.891990 -2.568721 O 0.000000 6.018486 -3.527945 O 2.568945 5.891990 -2.568721 O 4.821689 4.821473 -1.703784 O 4.821689 4.821473 1.703784 O 4.821644 1.703778 4.821309 O 4.821644 -1.703778 4.821309 O 4.821689 -4.821473 1.703784 O 4.821689 -4.821473 -1.703784 O 4.821644 -1.703778 -4.821309 O 4.821644 1.703778 -4.821309 O -4.821689 -4.821473 1.703784 O -4.821644 -1.703778 4.821309 O -4.821644 1.703778 4.821309 O -4.821689 4.821473 1.703784 O -4.821689 4.821473 -1.703784 O -4.821644 1.703778 -4.821309 O -4.821644 -1.703778 -4.821309 O -4.821689 -4.821473 -1.703784 O -1.703769 4.821349 -4.821229 O 1.703769 4.821349 -4.821229 O 1.703769 4.821349 4.821229 O -1.703769 4.821349 4.821229 O -1.703769 -4.821349 4.821229 O 1.703769 -4.821349 4.821229 O 1.703769 -4.821349 -4.821229 O -1.703769 -4.821349 -4.821229 Output coordinates: Al 1.606676 -3.934289 6.252149 Al -1.606676 -3.934289 6.252149 Al 1.606676 -6.252149 3.934289 Al 3.934289 -1.606676 6.252149 Al -1.606676 -6.252149 3.934289 Al -3.934289 -1.606676 6.252149 Al 3.934289 -6.252149 1.606676 Al 3.934289 1.606676 6.252149 Al 6.252149 -1.606676 3.934289 Al -3.934289 -6.252149 1.606676 Al -3.934289 1.606676 6.252149 Al -6.252149 -1.606676 3.934289 Al 3.934289 -6.252149 -1.606676 Al 6.252149 -3.934289 1.606676 Al 6.252149 1.606676 3.934289 Al 1.606676 3.934289 6.252149 Al -3.934289 -6.252149 -1.606676 Al -6.252149 -3.934289 1.606676 Al -6.252149 1.606676 3.934289 Al -1.606676 3.934289 6.252149 Al 6.252149 -3.934289 -1.606676 Al 1.606676 -6.252149 -3.934289 Al 6.252149 3.934289 1.606676 Al 1.606676 6.252149 3.934289 Al -6.252149 -3.934289 -1.606676 Al -1.606676 -6.252149 -3.934289 Al -6.252149 3.934289 1.606676 Al -1.606676 6.252149 3.934289 Al 6.252149 -1.606676 -3.934289 Al 1.606676 -3.934289 -6.252149 Al 6.252149 3.934289 -1.606676 Al 3.934289 6.252149 1.606676 Al -6.252149 -1.606676 -3.934289 Al -1.606676 -3.934289 -6.252149 Al -6.252149 3.934289 -1.606676 Al -3.934289 6.252149 1.606676 Al 6.252149 1.606676 -3.934289 Al 3.934289 -1.606676 -6.252149 Al 3.934289 6.252149 -1.606676 Al -6.252149 1.606676 -3.934289 Al -3.934289 -1.606676 -6.252149 Al -3.934289 6.252149 -1.606676 Al 3.934289 1.606676 -6.252149 Al 1.606676 6.252149 -3.934289 Al -3.934289 1.606676 -6.252149 Al -1.606676 6.252149 -3.934289 Al 1.606676 3.934289 -6.252149 Al -1.606676 3.934289 -6.252149 O 2.783311 6.563711 -2.783311 O 3.713783 6.702924 0.000000 O 2.783311 6.563711 2.783311 O 0.000000 6.702924 3.713783 O -2.783311 6.563711 2.783311 O -3.713783 6.702924 0.000000 O -2.783311 6.563711 -2.783311 O 0.000000 6.702924 -3.713783 O 2.783311 2.783311 -6.563711 O 0.000000 3.713783 -6.702924 O -2.783311 2.783311 -6.563711 O -3.713783 0.000000 -6.702924 O -2.783311 -2.783311 -6.563711 O 0.000000 -3.713783 -6.702924 O 2.783311 -2.783311 -6.563711 O 3.713783 0.000000 -6.702924 O 6.702924 3.713783 0.000000 O 6.563711 2.783311 -2.783311 O 6.702924 0.000000 -3.713783 O 6.563711 -2.783311 -2.783311 O 6.702924 -3.713783 0.000000 O 6.563711 -2.783311 2.783311 O 6.702924 0.000000 3.713783 O 6.563711 2.783311 2.783311 O 3.713783 0.000000 6.702924 O 2.783311 -2.783311 6.563711 O 0.000000 -3.713783 6.702924 O -2.783311 -2.783311 6.563711 O -3.713783 0.000000 6.702924 O -2.783311 2.783311 6.563711 O 0.000000 3.713783 6.702924 O 2.783311 2.783311 6.563711 O -6.563711 2.783311 2.783311 O -6.702924 0.000000 3.713783 O -6.563711 -2.783311 2.783311 O -6.702924 -3.713783 0.000000 O -6.563711 -2.783311 -2.783311 O -6.702924 0.000000 -3.713783 O -6.563711 2.783311 -2.783311 O -6.702924 3.713783 0.000000 O -3.713783 -6.702924 0.000000 O -2.783311 -6.563711 2.783311 O 0.000000 -6.702924 3.713783 O 2.783311 -6.563711 2.783311 O 3.713783 -6.702924 0.000000 O 2.783311 -6.563711 -2.783311 O 0.000000 -6.702924 -3.713783 O -2.783311 -6.563711 -2.783311 O -5.227698 -5.227698 -1.930743 O -5.227698 -5.227698 1.930743 O -5.227698 -1.930743 5.227698 O -5.227698 1.930743 5.227698 O -5.227698 5.227698 1.930743 O -5.227698 5.227698 -1.930743 O -5.227698 1.930743 -5.227698 O -5.227698 -1.930743 -5.227698 O 5.227698 5.227698 1.930743 O 5.227698 1.930743 5.227698 O 5.227698 -1.930743 5.227698 O 5.227698 -5.227698 1.930743 O 5.227698 -5.227698 -1.930743 O 5.227698 -1.930743 -5.227698 O 5.227698 1.930743 -5.227698 O 5.227698 5.227698 -1.930743 O 1.930743 -5.227698 -5.227698 O -1.930743 -5.227698 -5.227698 O -1.930743 -5.227698 5.227698 O 1.930743 -5.227698 5.227698 O 1.930743 5.227698 5.227698 O -1.930743 5.227698 5.227698 O -1.930743 5.227698 -5.227698 O 1.930743 5.227698 -5.227698 Input keywords: opt B3LYP/6-31G* Input coordinates: Al 1.606676 -3.934289 6.252149 Al -1.606676 -3.934289 6.252149 Al 1.606676 -6.252149 3.934289 Al 3.934289 -1.606676 6.252149 Al -1.606676 -6.252149 3.934289 Al -3.934289 -1.606676 6.252149 Al 3.934289 -6.252149 1.606676 Al 3.934289 1.606676 6.252149 Al 6.252149 -1.606676 3.934289 Al -3.934289 -6.252149 1.606676 Al -3.934289 1.606676 6.252149 Al -6.252149 -1.606676 3.934289 Al 3.934289 -6.252149 -1.606676 Al 6.252149 -3.934289 1.606676 Al 6.252149 1.606676 3.934289 Al 1.606676 3.934289 6.252149 Al -3.934289 -6.252149 -1.606676 Al -6.252149 -3.934289 1.606676 Al -6.252149 1.606676 3.934289 Al -1.606676 3.934289 6.252149 Al 6.252149 -3.934289 -1.606676 Al 1.606676 -6.252149 -3.934289 Al 6.252149 3.934289 1.606676 Al 1.606676 6.252149 3.934289 Al -6.252149 -3.934289 -1.606676 Al -1.606676 -6.252149 -3.934289 Al -6.252149 3.934289 1.606676 Al -1.606676 6.252149 3.934289 Al 6.252149 -1.606676 -3.934289 Al 1.606676 -3.934289 -6.252149 Al 6.252149 3.934289 -1.606676 Al 3.934289 6.252149 1.606676 Al -6.252149 -1.606676 -3.934289 Al -1.606676 -3.934289 -6.252149 Al -6.252149 3.934289 -1.606676 Al -3.934289 6.252149 1.606676 Al 6.252149 1.606676 -3.934289 Al 3.934289 -1.606676 -6.252149 Al 3.934289 6.252149 -1.606676 Al -6.252149 1.606676 -3.934289 Al -3.934289 -1.606676 -6.252149 Al -3.934289 6.252149 -1.606676 Al 3.934289 1.606676 -6.252149 Al 1.606676 6.252149 -3.934289 Al -3.934289 1.606676 -6.252149 Al -1.606676 6.252149 -3.934289 Al 1.606676 3.934289 -6.252149 Al -1.606676 3.934289 -6.252149 O 2.783311 6.563711 -2.783311 O 3.713783 6.702924 0.000000 O 2.783311 6.563711 2.783311 O 0.000000 6.702924 3.713783 O -2.783311 6.563711 2.783311 O -3.713783 6.702924 0.000000 O -2.783311 6.563711 -2.783311 O 0.000000 6.702924 -3.713783 O 2.783311 2.783311 -6.563711 O 0.000000 3.713783 -6.702924 O -2.783311 2.783311 -6.563711 O -3.713783 0.000000 -6.702924 O -2.783311 -2.783311 -6.563711 O 0.000000 -3.713783 -6.702924 O 2.783311 -2.783311 -6.563711 O 3.713783 0.000000 -6.702924 O 6.702924 3.713783 0.000000 O 6.563711 2.783311 -2.783311 O 6.702924 0.000000 -3.713783 O 6.563711 -2.783311 -2.783311 O 6.702924 -3.713783 0.000000 O 6.563711 -2.783311 2.783311 O 6.702924 0.000000 3.713783 O 6.563711 2.783311 2.783311 O 3.713783 0.000000 6.702924 O 2.783311 -2.783311 6.563711 O 0.000000 -3.713783 6.702924 O -2.783311 -2.783311 6.563711 O -3.713783 0.000000 6.702924 O -2.783311 2.783311 6.563711 O 0.000000 3.713783 6.702924 O 2.783311 2.783311 6.563711 O -6.563711 2.783311 2.783311 O -6.702924 0.000000 3.713783 O -6.563711 -2.783311 2.783311 O -6.702924 -3.713783 0.000000 O -6.563711 -2.783311 -2.783311 O -6.702924 0.000000 -3.713783 O -6.563711 2.783311 -2.783311 O -6.702924 3.713783 0.000000 O -3.713783 -6.702924 0.000000 O -2.783311 -6.563711 2.783311 O 0.000000 -6.702924 3.713783 O 2.783311 -6.563711 2.783311 O 3.713783 -6.702924 0.000000 O 2.783311 -6.563711 -2.783311 O 0.000000 -6.702924 -3.713783 O -2.783311 -6.563711 -2.783311 O -5.227698 -5.227698 -1.930743 O -5.227698 -5.227698 1.930743 O -5.227698 -1.930743 5.227698 O -5.227698 1.930743 5.227698 O -5.227698 5.227698 1.930743 O -5.227698 5.227698 -1.930743 O -5.227698 1.930743 -5.227698 O -5.227698 -1.930743 -5.227698 O 5.227698 5.227698 1.930743 O 5.227698 1.930743 5.227698 O 5.227698 -1.930743 5.227698 O 5.227698 -5.227698 1.930743 O 5.227698 -5.227698 -1.930743 O 5.227698 -1.930743 -5.227698 O 5.227698 1.930743 -5.227698 O 5.227698 5.227698 -1.930743 O 1.930743 -5.227698 -5.227698 O -1.930743 -5.227698 -5.227698 O -1.930743 -5.227698 5.227698 O 1.930743 -5.227698 5.227698 O 1.930743 5.227698 5.227698 O -1.930743 5.227698 5.227698 O -1.930743 5.227698 -5.227698 O 1.930743 5.227698 -5.227698 Output coordinates: Al 1.622001 -3.930959 6.252195 Al -1.622001 -3.930959 6.252195 Al 1.622001 -6.252195 3.930959 Al 3.930959 -1.622001 6.252195 Al -1.622001 -6.252195 3.930959 Al -3.930959 -1.622001 6.252195 Al 3.930959 -6.252195 1.622001 Al 3.930959 1.622001 6.252195 Al 6.252195 -1.622001 3.930959 Al -3.930959 -6.252195 1.622001 Al -3.930959 1.622001 6.252195 Al -6.252195 -1.622001 3.930959 Al 3.930959 -6.252195 -1.622001 Al 6.252195 -3.930959 1.622001 Al 6.252195 1.622001 3.930959 Al 1.622001 3.930959 6.252195 Al -3.930959 -6.252195 -1.622001 Al -6.252195 -3.930959 1.622001 Al -6.252195 1.622001 3.930959 Al -1.622001 3.930959 6.252195 Al 6.252195 -3.930959 -1.622001 Al 1.622001 -6.252195 -3.930959 Al 6.252195 3.930959 1.622001 Al 1.622001 6.252195 3.930959 Al -6.252195 -3.930959 -1.622001 Al -1.622001 -6.252195 -3.930959 Al -6.252195 3.930959 1.622001 Al -1.622001 6.252195 3.930959 Al 6.252195 -1.622001 -3.930959 Al 1.622001 -3.930959 -6.252195 Al 6.252195 3.930959 -1.622001 Al 3.930959 6.252195 1.622001 Al -6.252195 -1.622001 -3.930959 Al -1.622001 -3.930959 -6.252195 Al -6.252195 3.930959 -1.622001 Al -3.930959 6.252195 1.622001 Al 6.252195 1.622001 -3.930959 Al 3.930959 -1.622001 -6.252195 Al 3.930959 6.252195 -1.622001 Al -6.252195 1.622001 -3.930959 Al -3.930959 -1.622001 -6.252195 Al -3.930959 6.252195 -1.622001 Al 3.930959 1.622001 -6.252195 Al 1.622001 6.252195 -3.930959 Al -3.930959 1.622001 -6.252195 Al -1.622001 6.252195 -3.930959 Al 1.622001 3.930959 -6.252195 Al -1.622001 3.930959 -6.252195 O 2.783129 6.708065 -2.783129 O 3.728852 6.721896 0.000000 O 2.783129 6.708065 2.783129 O 0.000000 6.721896 3.728852 O -2.783129 6.708065 2.783129 O -3.728852 6.721896 0.000000 O -2.783129 6.708065 -2.783129 O 0.000000 6.721896 -3.728852 O 2.783129 2.783129 -6.708065 O 0.000000 3.728852 -6.721896 O -2.783129 2.783129 -6.708065 O -3.728852 0.000000 -6.721896 O -2.783129 -2.783129 -6.708065 O 0.000000 -3.728852 -6.721896 O 2.783129 -2.783129 -6.708065 O 3.728852 0.000000 -6.721896 O 6.721896 3.728852 0.000000 O 6.708065 2.783129 -2.783129 O 6.721896 0.000000 -3.728852 O 6.708065 -2.783129 -2.783129 O 6.721896 -3.728852 0.000000 O 6.708065 -2.783129 2.783129 O 6.721896 0.000000 3.728852 O 6.708065 2.783129 2.783129 O 3.728852 0.000000 6.721896 O 2.783129 -2.783129 6.708065 O 0.000000 -3.728852 6.721896 O -2.783129 -2.783129 6.708065 O -3.728852 0.000000 6.721896 O -2.783129 2.783129 6.708065 O 0.000000 3.728852 6.721896 O 2.783129 2.783129 6.708065 O -6.708065 2.783129 2.783129 O -6.721896 0.000000 3.728852 O -6.708065 -2.783129 2.783129 O -6.721896 -3.728852 0.000000 O -6.708065 -2.783129 -2.783129 O -6.721896 0.000000 -3.728852 O -6.708065 2.783129 -2.783129 O -6.721896 3.728852 0.000000 O -3.728852 -6.721896 0.000000 O -2.783129 -6.708065 2.783129 O 0.000000 -6.721896 3.728852 O 2.783129 -6.708065 2.783129 O 3.728852 -6.721896 0.000000 O 2.783129 -6.708065 -2.783129 O 0.000000 -6.721896 -3.728852 O -2.783129 -6.708065 -2.783129 O -5.194041 -5.194041 -2.041716 O -5.194041 -5.194041 2.041716 O -5.194041 -2.041716 5.194041 O -5.194041 2.041716 5.194041 O -5.194041 5.194041 2.041716 O -5.194041 5.194041 -2.041716 O -5.194041 2.041716 -5.194041 O -5.194041 -2.041716 -5.194041 O 5.194041 5.194041 2.041716 O 5.194041 2.041716 5.194041 O 5.194041 -2.041716 5.194041 O 5.194041 -5.194041 2.041716 O 5.194041 -5.194041 -2.041716 O 5.194041 -2.041716 -5.194041 O 5.194041 2.041716 -5.194041 O 5.194041 5.194041 -2.041716 O 2.041716 -5.194041 -5.194041 O -2.041716 -5.194041 -5.194041 O -2.041716 -5.194041 5.194041 O 2.041716 -5.194041 5.194041 O 2.041716 5.194041 5.194041 O -2.041716 5.194041 5.194041 O -2.041716 5.194041 -5.194041 O 2.041716 5.194041 -5.194041 Al60O90 (Truncated Icosahedron) Input keywords: opt freq HF/3-21G* iop(2/17=2) Input coordinates: Al -4.309045 -4.891665 5.951256 Al -6.792525 -4.571079 3.298567 Al -6.317392 -6.156559 0.317873 Al -3.325542 -8.173535 -0.218643 Al -1.004432 -8.473160 2.260613 Al -1.512802 -6.776771 5.449817 Al -4.059652 -1.676528 7.656513 Al -6.388998 0.631121 6.057731 Al -8.078006 -1.157810 3.364372 Al -8.804310 0.446821 0.445180 Al -7.094503 -4.439679 -2.805527 Al -2.253589 -7.703214 -3.673627 Al 1.069390 -7.563269 -4.423469 Al 3.552870 -7.883854 -1.770780 Al 2.551001 -8.323425 1.458317 Al 4.240009 -6.534495 4.151676 Al 1.728440 -5.578609 6.618558 Al 1.961529 -2.573678 8.212326 Al -1.030321 -0.556703 8.748841 Al -5.536720 3.907723 5.655806 Al -2.295477 5.105884 6.824547 Al -0.118424 2.949108 8.318800 Al 3.437009 3.098843 7.516505 Al 4.722490 -0.314426 7.450700 Al 7.069853 -1.207816 5.145102 Al 6.820459 -4.422952 3.439845 Al 7.892413 -3.952632 -0.015139 Al 6.313832 -5.624603 -2.532406 Al -4.582935 -5.395564 -5.272409 Al 4.059652 1.676528 -7.656513 Al 1.030321 0.556703 -8.748841 Al -1.961529 2.573678 -8.212326 Al -1.728440 5.578609 -6.618558 Al 1.512802 6.776771 -5.449817 Al 6.792525 4.571079 -3.298567 Al 8.078006 1.157810 -3.364372 Al 6.388998 -0.631121 -6.057731 Al 5.536720 -3.907723 -5.655806 Al 2.295477 -5.105884 -6.824547 Al 0.118424 -2.949108 -8.318800 Al -4.722490 0.314426 -7.450700 Al -7.069853 1.207816 -5.145102 Al -6.820459 4.422952 -3.439845 Al -4.240009 6.534495 -4.151676 Al -2.551001 8.323425 -1.458317 Al 1.004432 8.473160 -2.260613 Al 3.325542 8.173535 0.218643 Al 6.317392 6.156559 -0.317873 Al 8.804310 -0.446821 -0.445180 Al 8.295940 1.249569 2.744024 Al 7.094503 4.439679 2.805527 Al 4.582935 5.395564 5.272409 Al 2.253589 7.703214 3.673627 Al -1.069390 7.563269 4.423469 Al -3.552870 7.883854 1.770780 Al -6.313832 5.624603 2.532406 Al -7.892413 3.952632 0.015139 Al -3.437009 -3.098843 -7.516505 Al -8.295940 -1.249569 -2.744024 Al 4.309045 4.891665 -5.951256 O 5.173549 0.167460 -7.295896 O 3.906341 3.532211 -7.231027 O 1.775159 7.854933 -3.895200 O 0.110160 6.091432 -6.550273 O -3.711174 1.864328 -7.923082 O -0.206281 2.011935 -8.713973 O 7.621727 -0.148569 -4.680915 O 7.867575 3.020866 -2.999898 O 5.571340 5.295713 -4.575953 O 7.222535 5.173314 1.046695 O 4.926300 7.448161 -0.529361 O -0.700708 8.797231 -1.463384 O -3.895878 7.616101 -2.615511 O -3.394734 5.943825 -5.759382 O -7.399099 4.749470 -1.649129 O -6.897955 3.077194 -4.793000 O -4.610109 -1.591649 -7.499154 O -1.660788 -3.579954 -8.028043 O 1.060928 -1.352817 -8.778843 O 1.294781 -6.507994 -5.999443 O 4.016497 -4.280857 -6.750243 O 6.464675 -4.596885 -4.135261 O 7.399099 -4.749470 1.649129 O 8.607757 -2.327016 -0.717818 O 8.853606 0.842418 0.963199 O 6.165819 4.709679 4.452568 O 6.897955 -3.077194 4.793000 O 7.796890 0.378783 4.369072 O 3.711174 -1.864328 7.923082 O 4.610109 1.591649 7.499154 O 3.216497 6.697984 4.981457 O 2.450432 8.390459 1.902456 O -1.294781 6.507994 5.999443 O -2.060846 8.200469 2.920442 O -5.256016 7.019339 1.768314 O -8.607757 2.327016 0.717818 O -8.853606 -0.842418 -0.963199 O -7.796890 -0.378783 -4.369072 O -7.222535 -5.173314 -1.046695 O -6.165819 -4.709679 -4.452568 O -3.216497 -6.697984 -4.981457 O 2.060846 -8.200469 -2.920442 O 5.256016 -7.019339 -1.768314 O 0.700708 -8.797231 1.463384 O 3.895878 -7.616101 2.615511 O 3.394734 -5.943825 5.759382 O 0.206281 -2.011935 8.713973 O -1.060928 1.352817 8.778843 O 1.660788 3.579954 8.028043 O -4.016497 4.280857 6.750243 O -6.464675 4.596885 4.135261 O -5.173549 -0.167460 7.295896 O -7.621727 0.148569 4.680915 O -4.926300 -7.448161 0.529361 O -2.450432 -8.390459 -1.902456 O -1.775159 -7.854933 3.895200 O -0.110160 -6.091432 6.550273 O -5.571340 -5.295713 4.575953 O -7.867575 -3.020866 2.999898 O -3.906341 -3.532211 7.231027 O -2.380330 -9.151239 1.122539 O 3.355500 -8.909678 -0.171771 O 6.080305 -6.023671 4.173310 O 2.028498 -4.481582 8.153028 O -3.200462 -6.414526 6.267547 O -0.650993 -8.392491 -4.451242 O 1.327001 -4.428096 -8.324799 O 6.555962 -2.495153 -6.439319 O 7.809643 -5.264923 -1.400470 O -4.408829 -4.669657 -7.030489 O -8.460636 -3.127568 -3.050772 O -7.206955 -5.897338 1.988077 O -6.555962 2.495153 6.439319 O -2.798127 -1.227681 9.018566 O -9.280768 -0.390854 2.094237 O 6.482641 -0.836827 6.924329 O -1.327001 4.428096 8.324799 O 4.408829 4.669657 7.030489 O 0.650993 8.392491 4.451242 O 2.380330 9.151239 -1.122539 O 7.206955 5.897338 -1.988077 O 3.200462 6.414526 -6.267547 O -6.482641 0.836827 -6.924329 O -6.080305 6.023671 -4.173310 O -2.028498 4.481582 -8.153028 O -3.355500 8.909678 0.171771 O 2.798127 1.227681 -9.018566 O 8.460636 3.127568 3.050772 O -7.809643 5.264923 1.400470 O 9.280768 0.390854 -2.094237 Output coordinates: Al 1.655079 -2.278021 7.706165 Al -1.655079 -2.278021 7.706165 Al -3.311197 -4.557471 5.964820 Al -1.656117 -6.835493 4.224567 Al 1.656117 -6.835493 4.224567 Al 3.311197 -4.557471 5.964820 Al 2.677975 0.870127 7.706165 Al 0.000000 2.815789 7.706165 Al -2.677975 0.870127 7.706165 Al -5.357629 1.740799 5.964820 Al -5.989172 -3.687345 4.224567 Al -3.311197 -7.373261 1.408778 Al -1.655079 -7.911366 -1.408778 Al 1.655079 -7.911366 -1.408778 Al 3.311197 -7.373261 1.408778 Al 5.989172 -5.427598 1.408778 Al 5.989172 -3.687345 4.224567 Al 7.012708 -0.537222 4.224567 Al 5.357629 1.740799 5.964820 Al 0.000000 5.633345 5.964820 Al 2.677975 6.503471 4.224567 Al 5.357629 4.556588 4.224567 Al 7.012708 4.018821 1.408778 Al 8.035604 0.870672 1.408778 Al 8.035604 -0.870672 -1.408778 Al 7.012708 -4.018821 -1.408778 Al 5.357629 -4.556588 -4.224567 Al 2.677975 -6.503471 -4.224567 Al -5.989172 -5.427598 1.408778 Al -2.677975 -0.870127 -7.706165 Al -5.357629 -1.740799 -5.964820 Al -7.012708 0.537222 -4.224567 Al -5.989172 3.687345 -4.224567 Al -3.311197 4.557471 -5.964820 Al 1.655079 2.278021 -7.706165 Al 2.677975 -0.870127 -7.706165 Al 0.000000 -2.815789 -7.706165 Al 0.000000 -5.633345 -5.964820 Al -2.677975 -6.503471 -4.224567 Al -5.357629 -4.556588 -4.224567 Al -8.035604 -0.870672 -1.408778 Al -8.035604 0.870672 1.408778 Al -7.012708 4.018821 1.408778 Al -5.989172 5.427598 -1.408778 Al -3.311197 7.373261 -1.408778 Al -1.656117 6.835493 -4.224567 Al 1.656117 6.835493 -4.224567 Al 3.311197 4.557471 -5.964820 Al 5.357629 -1.740799 -5.964820 Al 7.012708 0.537222 -4.224567 Al 5.989172 3.687345 -4.224567 Al 5.989172 5.427598 -1.408778 Al 3.311197 7.373261 -1.408778 Al 1.655079 7.911366 1.408778 Al -1.655079 7.911366 1.408778 Al -2.677975 6.503471 4.224567 Al -5.357629 4.556588 4.224567 Al -7.012708 -4.018821 -1.408778 Al -7.012708 -0.537222 4.224567 Al -1.655079 2.278021 -7.706165 O -1.444746 -1.988523 -7.915178 O -2.337649 0.759548 -7.915178 O -2.469717 5.857223 -5.318364 O -4.807366 4.158822 -5.318364 O -7.778481 -0.069432 -2.860415 O -6.333735 -0.538859 -5.318364 O 1.444746 -1.988523 -7.915178 O 2.337649 0.759548 -7.915178 O 0.000000 2.457949 -7.915178 O 4.807366 4.158822 -5.318364 O 2.469717 5.857223 -5.318364 O -2.469717 7.376319 -2.860415 O -4.807366 6.616771 -1.341319 O -6.252112 4.628249 -2.860415 O -6.333735 4.515904 2.860415 O -7.778481 2.527382 1.341319 O -7.778481 -2.527382 -1.341319 O -6.333735 -4.515904 -2.860415 O -5.440832 -3.286930 -5.318364 O -2.337649 -7.419231 -2.860415 O -1.444746 -6.190256 -5.318364 O 1.444746 -6.190256 -5.318364 O 6.333735 -4.515904 -2.860415 O 5.440832 -3.286930 -5.318364 O 6.333735 -0.538859 -5.318364 O 6.252112 4.628249 -2.860415 O 7.778481 -2.527382 -1.341319 O 7.778481 -0.069432 -2.860415 O 7.778481 0.069432 2.860415 O 7.778481 2.527382 1.341319 O 4.807366 6.616771 -1.341319 O 2.469717 7.376319 -2.860415 O 2.337649 7.419231 2.860415 O 0.000000 8.178779 1.341319 O -2.337649 7.419231 2.860415 O -5.440832 3.286930 5.318364 O -6.333735 0.538859 5.318364 O -7.778481 0.069432 2.860415 O -4.807366 -4.158822 5.318364 O -6.252112 -4.628249 2.860415 O -4.807366 -6.616771 1.341319 O 0.000000 -8.178779 -1.341319 O 2.337649 -7.419231 -2.860415 O 2.469717 -7.376319 2.860415 O 4.807366 -6.616771 1.341319 O 6.252112 -4.628249 2.860415 O 6.333735 0.538859 5.318364 O 5.440832 3.286930 5.318364 O 6.333735 4.515904 2.860415 O 1.444746 6.190256 5.318364 O -1.444746 6.190256 5.318364 O 1.444746 1.988523 7.915178 O -1.444746 1.988523 7.915178 O -2.469717 -5.857223 5.318364 O -2.469717 -7.376319 2.860415 O 2.469717 -5.857223 5.318364 O 4.807366 -4.158822 5.318364 O 0.000000 -2.457949 7.915178 O -2.337649 -0.759548 7.915178 O 2.337649 -0.759548 7.915178 O 0.000000 -7.054066 4.359653 O 2.562540 -7.886686 0.000000 O 6.708816 -4.874240 0.000000 O 6.708816 -2.179826 4.359653 O 2.562540 -3.527033 7.054066 O -2.562540 -7.886686 0.000000 O -4.146276 -5.706859 -4.359653 O 0.000000 -4.359653 -7.054066 O 4.146276 -5.706859 -4.359653 O -6.708816 -4.874240 0.000000 O -6.708816 -2.179826 4.359653 O -2.562540 -3.527033 7.054066 O 0.000000 4.359653 7.054066 O 4.146276 1.347207 7.054066 O -4.146276 1.347207 7.054066 O 8.292552 0.000000 0.000000 O 4.146276 5.706859 4.359653 O 6.708816 4.874240 0.000000 O 2.562540 7.886686 0.000000 O 0.000000 7.054066 -4.359653 O 2.562540 3.527033 -7.054066 O -2.562540 3.527033 -7.054066 O -8.292552 0.000000 0.000000 O -6.708816 4.874240 0.000000 O -6.708816 2.179826 -4.359653 O -2.562540 7.886686 0.000000 O -4.146276 -1.347207 -7.054066 O 6.708816 2.179826 -4.359653 O -4.146276 5.706859 4.359653 O 4.146276 -1.347207 -7.054066 Input keywords: opt B3LYP/6-31G* iop(2/17=4) Input coordinates: Al 1.655079 -2.278021 7.706165 Al -1.655079 -2.278021 7.706165 Al -3.311197 -4.557471 5.964820 Al -1.656117 -6.835493 4.224567 Al 1.656117 -6.835493 4.224567 Al 3.311197 -4.557471 5.964820 Al 2.677975 0.870127 7.706165 Al 0.000000 2.815789 7.706165 Al -2.677975 0.870127 7.706165 Al -5.357629 1.740799 5.964820 Al -5.989172 -3.687345 4.224567 Al -3.311197 -7.373261 1.408778 Al -1.655079 -7.911366 -1.408778 Al 1.655079 -7.911366 -1.408778 Al 3.311197 -7.373261 1.408778 Al 5.989172 -5.427598 1.408778 Al 5.989172 -3.687345 4.224567 Al 7.012708 -0.537222 4.224567 Al 5.357629 1.740799 5.964820 Al 0.000000 5.633345 5.964820 Al 2.677975 6.503471 4.224567 Al 5.357629 4.556588 4.224567 Al 7.012708 4.018821 1.408778 Al 8.035604 0.870672 1.408778 Al 8.035604 -0.870672 -1.408778 Al 7.012708 -4.018821 -1.408778 Al 5.357629 -4.556588 -4.224567 Al 2.677975 -6.503471 -4.224567 Al -5.989172 -5.427598 1.408778 Al -2.677975 -0.870127 -7.706165 Al -5.357629 -1.740799 -5.964820 Al -7.012708 0.537222 -4.224567 Al -5.989172 3.687345 -4.224567 Al -3.311197 4.557471 -5.964820 Al 1.655079 2.278021 -7.706165 Al 2.677975 -0.870127 -7.706165 Al 0.000000 -2.815789 -7.706165 Al 0.000000 -5.633345 -5.964820 Al -2.677975 -6.503471 -4.224567 Al -5.357629 -4.556588 -4.224567 Al -8.035604 -0.870672 -1.408778 Al -8.035604 0.870672 1.408778 Al -7.012708 4.018821 1.408778 Al -5.989172 5.427598 -1.408778 Al -3.311197 7.373261 -1.408778 Al -1.656117 6.835493 -4.224567 Al 1.656117 6.835493 -4.224567 Al 3.311197 4.557471 -5.964820 Al 5.357629 -1.740799 -5.964820 Al 7.012708 0.537222 -4.224567 Al 5.989172 3.687345 -4.224567 Al 5.989172 5.427598 -1.408778 Al 3.311197 7.373261 -1.408778 Al 1.655079 7.911366 1.408778 Al -1.655079 7.911366 1.408778 Al -2.677975 6.503471 4.224567 Al -5.357629 4.556588 4.224567 Al -7.012708 -4.018821 -1.408778 Al -7.012708 -0.537222 4.224567 Al -1.655079 2.278021 -7.706165 O -1.444746 -1.988523 -7.915178 O -2.337649 0.759548 -7.915178 O -2.469717 5.857223 -5.318364 O -4.807366 4.158822 -5.318364 O -7.778481 -0.069432 -2.860415 O -6.333735 -0.538859 -5.318364 O 1.444746 -1.988523 -7.915178 O 2.337649 0.759548 -7.915178 O 0.000000 2.457949 -7.915178 O 4.807366 4.158822 -5.318364 O 2.469717 5.857223 -5.318364 O -2.469717 7.376319 -2.860415 O -4.807366 6.616771 -1.341319 O -6.252112 4.628249 -2.860415 O -6.333735 4.515904 2.860415 O -7.778481 2.527382 1.341319 O -7.778481 -2.527382 -1.341319 O -6.333735 -4.515904 -2.860415 O -5.440832 -3.286930 -5.318364 O -2.337649 -7.419231 -2.860415 O -1.444746 -6.190256 -5.318364 O 1.444746 -6.190256 -5.318364 O 6.333735 -4.515904 -2.860415 O 5.440832 -3.286930 -5.318364 O 6.333735 -0.538859 -5.318364 O 6.252112 4.628249 -2.860415 O 7.778481 -2.527382 -1.341319 O 7.778481 -0.069432 -2.860415 O 7.778481 0.069432 2.860415 O 7.778481 2.527382 1.341319 O 4.807366 6.616771 -1.341319 O 2.469717 7.376319 -2.860415 O 2.337649 7.419231 2.860415 O 0.000000 8.178779 1.341319 O -2.337649 7.419231 2.860415 O -5.440832 3.286930 5.318364 O -6.333735 0.538859 5.318364 O -7.778481 0.069432 2.860415 O -4.807366 -4.158822 5.318364 O -6.252112 -4.628249 2.860415 O -4.807366 -6.616771 1.341319 O 0.000000 -8.178779 -1.341319 O 2.337649 -7.419231 -2.860415 O 2.469717 -7.376319 2.860415 O 4.807366 -6.616771 1.341319 O 6.252112 -4.628249 2.860415 O 6.333735 0.538859 5.318364 O 5.440832 3.286930 5.318364 O 6.333735 4.515904 2.860415 O 1.444746 6.190256 5.318364 O -1.444746 6.190256 5.318364 O 1.444746 1.988523 7.915178 O -1.444746 1.988523 7.915178 O -2.469717 -5.857223 5.318364 O -2.469717 -7.376319 2.860415 O 2.469717 -5.857223 5.318364 O 4.807366 -4.158822 5.318364 O 0.000000 -2.457949 7.915178 O -2.337649 -0.759548 7.915178 O 2.337649 -0.759548 7.915178 O 0.000000 -7.054066 4.359653 O 2.562540 -7.886686 0.000000 O 6.708816 -4.874240 0.000000 O 6.708816 -2.179826 4.359653 O 2.562540 -3.527033 7.054066 O -2.562540 -7.886686 0.000000 O -4.146276 -5.706859 -4.359653 O 0.000000 -4.359653 -7.054066 O 4.146276 -5.706859 -4.359653 O -6.708816 -4.874240 0.000000 O -6.708816 -2.179826 4.359653 O -2.562540 -3.527033 7.054066 O 0.000000 4.359653 7.054066 O 4.146276 1.347207 7.054066 O -4.146276 1.347207 7.054066 O 8.292552 0.000000 0.000000 O 4.146276 5.706859 4.359653 O 6.708816 4.874240 0.000000 O 2.562540 7.886686 0.000000 O 0.000000 7.054066 -4.359653 O 2.562540 3.527033 -7.054066 O -2.562540 3.527033 -7.054066 O -8.292552 0.000000 0.000000 O -6.708816 4.874240 0.000000 O -6.708816 2.179826 -4.359653 O -2.562540 7.886686 0.000000 O -4.146276 -1.347207 -7.054066 O 6.708816 2.179826 -4.359653 O -4.146276 5.706859 4.359653 O 4.146276 -1.347207 -7.054066 Output coordinates: Al -1.666973 -2.294391 7.749860 Al -2.697219 0.876379 7.749860 Al -5.386191 1.750080 6.002459 Al -7.053164 -0.544312 4.249700 Al -6.026068 -3.705389 4.249700 Al -3.328849 -4.581768 6.002459 Al 1.666973 -2.294391 7.749860 Al 2.697219 0.876379 7.749860 Al 0.000000 2.836024 7.749860 Al 0.000000 5.663377 6.002459 Al -5.386191 4.586103 4.249700 Al -8.083410 0.873700 1.413677 Al -8.083410 -0.873700 -1.413677 Al -7.053164 -4.044471 -1.413677 Al -6.026068 -5.458148 1.413677 Al -3.328849 -7.417792 1.413677 Al -1.661877 -6.876159 4.249700 Al 1.661877 -6.876159 4.249700 Al 3.328849 -4.581768 6.002459 Al 5.386191 1.750080 6.002459 Al 7.053164 -0.544312 4.249700 Al 6.026068 -3.705389 4.249700 Al 6.026068 -5.458148 1.413677 Al 3.328849 -7.417792 1.413677 Al 1.666973 -7.957768 -1.413677 Al -1.666973 -7.957768 -1.413677 Al -2.697219 -6.539756 -4.249700 Al -5.386191 -4.586103 -4.249700 Al -7.053164 4.044471 1.413677 Al -1.666973 2.294391 -7.749860 Al -3.328849 4.581768 -6.002459 Al -1.661877 6.876159 -4.249700 Al 1.661877 6.876159 -4.249700 Al 3.328849 4.581768 -6.002459 Al 2.697219 -0.876379 -7.749860 Al 0.000000 -2.836024 -7.749860 Al -2.697219 -0.876379 -7.749860 Al -5.386191 -1.750080 -6.002459 Al -7.053164 0.544312 -4.249700 Al -6.026068 3.705389 -4.249700 Al -3.328849 7.417792 -1.413677 Al -1.666973 7.957768 1.413677 Al 1.666973 7.957768 1.413677 Al 3.328849 7.417792 -1.413677 Al 6.026068 5.458148 -1.413677 Al 6.026068 3.705389 -4.249700 Al 7.053164 0.544312 -4.249700 Al 5.386191 -1.750080 -6.002459 Al 0.000000 -5.663377 -6.002459 Al 2.697219 -6.539756 -4.249700 Al 5.386191 -4.586103 -4.249700 Al 7.053164 -4.044471 -1.413677 Al 8.083410 -0.873700 -1.413677 Al 8.083410 0.873700 1.413677 Al 7.053164 4.044471 1.413677 Al 5.386191 4.586103 4.249700 Al 2.697219 6.539756 4.249700 Al -6.026068 5.458148 -1.413677 Al -2.697219 6.539756 4.249700 Al 1.666973 2.294391 -7.749860 O -2.375348 0.771797 -7.981931 O 0.000000 2.497589 -7.981931 O 4.852879 4.181826 -5.376900 O 2.477531 5.907618 -5.376900 O -2.477531 7.451213 -2.879311 O -2.477531 5.907618 -5.376900 O -1.468046 -2.020592 -7.981931 O 1.468046 -2.020592 -7.981931 O 2.375348 0.771797 -7.981931 O 5.476776 -3.323107 -5.376900 O 6.384078 -0.530718 -5.376900 O 6.320925 4.658824 -2.879311 O 4.852879 6.679416 -1.335716 O 2.477531 7.451213 -2.879311 O 2.375348 7.484414 2.879311 O 0.000000 8.256212 1.335716 O -4.852879 6.679416 -1.335716 O -6.320925 4.658824 -2.879311 O -4.852879 4.181826 -5.376900 O -7.852124 -0.053721 -2.879311 O -6.384078 -0.530718 -5.376900 O -5.476776 -3.323107 -5.376900 O -2.375348 -7.484414 -2.879311 O -1.468046 -6.235620 -5.376900 O 1.468046 -6.235620 -5.376900 O 6.384078 -4.571902 -2.879311 O 0.000000 -8.256212 -1.335716 O 2.375348 -7.484414 -2.879311 O 2.477531 -7.451213 2.879311 O 4.852879 -6.679416 1.335716 O 7.852124 -2.551310 -1.335716 O 7.852124 -0.053721 -2.879311 O 7.852124 0.053721 2.879311 O 7.852124 2.551310 1.335716 O 6.384078 4.571902 2.879311 O 1.468046 6.235620 5.376900 O -1.468046 6.235620 5.376900 O -2.375348 7.484414 2.879311 O -5.476776 3.323107 5.376900 O -6.384078 4.571902 2.879311 O -7.852124 2.551310 1.335716 O -7.852124 -2.551310 -1.335716 O -6.384078 -4.571902 -2.879311 O -6.320925 -4.658824 2.879311 O -4.852879 -6.679416 1.335716 O -2.477531 -7.451213 2.879311 O 2.477531 -5.907618 5.376900 O 4.852879 -4.181826 5.376900 O 6.320925 -4.658824 2.879311 O 6.384078 0.530718 5.376900 O 5.476776 3.323107 5.376900 O 2.375348 -0.771797 7.981931 O 1.468046 2.020592 7.981931 O -6.384078 0.530718 5.376900 O -7.852124 0.053721 2.879311 O -4.852879 -4.181826 5.376900 O -2.477531 -5.907618 5.376900 O -2.375348 -0.771797 7.981931 O -1.468046 2.020592 7.981931 O 0.000000 -2.497589 7.981931 O -6.805005 -2.211080 4.422160 O -6.805005 -4.944125 0.000000 O -2.599281 -7.999763 0.000000 O 0.000000 -7.155206 4.422160 O -2.599281 -3.577603 7.155206 O -8.411449 0.000000 0.000000 O -6.805005 2.211080 -4.422160 O -4.205724 -1.366523 -7.155206 O -4.205724 -5.788683 -4.422160 O -6.805005 4.944125 0.000000 O -4.205724 5.788683 4.422160 O -4.205724 1.366523 7.155206 O 4.205724 1.366523 7.155206 O 2.599281 -3.577603 7.155206 O 0.000000 4.422160 7.155206 O 2.599281 -7.999763 0.000000 O 6.805005 -2.211080 4.422160 O 6.805005 -4.944125 0.000000 O 8.411449 0.000000 0.000000 O 6.805005 2.211080 -4.422160 O 4.205724 -1.366523 -7.155206 O 2.599281 3.577603 -7.155206 O -2.599281 7.999763 0.000000 O 2.599281 7.999763 0.000000 O 0.000000 7.155206 -4.422160 O 6.805005 4.944125 0.000000 O -2.599281 3.577603 -7.155206 O 4.205724 -5.788683 -4.422160 O 4.205724 5.788683 4.422160 O 0.000000 -4.422160 -7.155206 Al60O90 (Truncated Dodecahedron) Input keywords: opt freq HF/3-21G* iop(2/17=2) Input coordinates: Al 8.256917 -3.377257 1.725548 Al 6.817198 -5.925553 0.986766 Al 9.042039 -0.547617 0.708311 Al 6.660175 -4.867238 3.809480 Al 5.204073 -7.340796 -1.261115 Al 8.679244 2.409642 1.193490 Al 8.836267 1.351327 -1.629224 Al 4.785485 -4.519568 6.263602 Al 2.511761 -8.506765 -1.971311 Al 4.108504 -7.016785 -4.055243 Al 7.289786 4.506126 3.018926 Al 7.708374 1.684898 -4.505791 Al 3.435848 -2.483167 8.036722 Al 1.996128 -5.031463 7.297940 Al -0.359894 -9.033763 -0.906455 Al 3.896660 -5.061813 -6.461746 Al 5.468823 4.843832 5.402715 Al 5.263051 6.742777 3.065180 Al 5.778684 3.267474 -6.204070 Al 6.141480 0.310215 -6.689250 Al 3.062348 0.561345 8.536216 Al -0.775619 -6.231834 6.566790 Al -2.180857 -8.696057 1.477334 Al -3.276426 -8.372046 -1.316794 Al 1.966970 -3.479237 -8.160025 Al 4.659282 -2.313267 -7.449829 Al 3.824969 3.309890 7.548133 Al 3.276426 8.372046 1.316794 Al 3.692150 5.570117 -6.156451 Al 1.035612 2.797995 8.582470 Al -3.692150 -5.570117 6.156451 Al -2.342513 -7.606517 4.383332 Al -5.263051 -6.742777 -3.065180 Al -1.035612 -2.797995 -8.582470 Al 0.359894 9.033763 0.906455 Al 2.180857 8.696057 -1.477334 Al 2.342513 7.606517 -4.383332 Al 0.775619 6.231834 -6.566790 Al -1.966970 3.479237 8.160025 Al -5.778684 -3.267474 6.204070 Al -7.289786 -4.506126 -3.018926 Al -5.468823 -4.843832 -5.402715 Al -3.824969 -3.309890 -7.548133 Al -3.062348 -0.561345 -8.536216 Al -2.511761 8.506765 1.971311 Al -1.996128 5.031463 -7.297940 Al -3.896660 5.061813 6.461746 Al -4.659282 2.313267 7.449829 Al -6.141480 -0.310215 6.689250 Al -7.708374 -1.684898 4.505791 Al -8.679244 -2.409642 -1.193490 Al -3.435848 2.483167 -8.036722 Al -4.108504 7.016785 4.055243 Al -5.204073 7.340796 1.261115 Al -4.785485 4.519568 -6.263602 Al -8.836267 -1.351327 1.629224 Al -9.042039 0.547617 -0.708311 Al -6.817198 5.925553 -0.986766 Al -6.660175 4.867238 -3.809480 Al -8.256917 3.377258 -1.725548 O 4.979037 -6.869176 -2.748824 O 2.944136 -7.750438 -3.285604 O 3.772188 -7.995332 -1.173748 O 7.607582 -4.563074 0.914039 O 6.400733 -5.689230 2.489115 O 7.488901 -3.763179 3.047501 O 4.434143 -3.196660 7.046429 O 3.345975 -5.122711 6.488043 O 2.325893 -3.583560 7.828201 O -2.190597 -5.539533 6.636812 O -1.170515 -7.078684 5.296653 O -3.374886 -6.578546 4.986512 O -0.907101 -8.854061 0.561406 O -1.735152 -8.609168 -1.550449 O -3.111471 -8.353923 0.251265 O 2.598942 -4.564862 -7.206938 O 4.633843 -3.683599 -6.670158 O 3.175346 -2.487458 -7.953750 O 8.886918 0.047751 -0.743522 O 8.768237 0.847646 1.389940 O 8.612710 2.282905 -0.376814 O 3.825534 1.764293 7.860342 O 1.717284 1.377393 8.642114 O 2.293688 3.454797 7.895301 O -5.590549 -1.787438 6.714406 O -6.774838 -2.826450 5.064105 O -7.049046 -0.591296 5.430813 O -3.175346 2.487458 7.953750 O -4.633843 3.683599 6.670158 O -2.598942 4.564862 7.206938 O -2.944136 7.750438 3.285604 O -3.772188 7.995332 1.173748 O -4.979037 6.869176 2.748824 O -8.886918 -0.047751 0.743522 O -8.612710 -2.282905 0.376814 O -8.768237 -0.847646 -1.389940 O -7.607582 4.563074 -0.914039 O -7.488901 3.763179 -3.047501 O -6.400733 5.689230 -2.489115 O -3.345975 5.122711 -6.488043 O -4.434143 3.196660 -7.046429 O -2.325893 3.583560 -7.828201 O 1.170515 7.078684 -5.296653 O 3.374886 6.578546 -4.986512 O 2.190597 5.539533 -6.636812 O 6.774838 2.826450 -5.064105 O 5.590549 1.787438 -6.714406 O 7.049046 0.591296 -5.430813 O 0.907101 8.854061 -0.561406 O 3.111471 8.353923 -0.251265 O 1.735152 8.609168 1.550449 O 6.504152 4.263812 4.364439 O 4.972306 5.954316 4.399399 O 6.348625 5.699071 2.597685 O -6.504152 -4.263812 -4.364439 O -6.348625 -5.699071 -2.597685 O -4.972306 -5.954316 -4.399399 O -2.293688 -3.454797 -7.895301 O -1.717284 -1.377393 -8.642114 O -3.825534 -1.764293 -7.860342 O -2.219710 -8.000005 2.875948 O -4.190495 -7.417152 -2.150324 O -7.836328 -3.393708 -2.067118 O -8.118792 -1.489938 3.010577 O -4.647531 -4.336786 6.065560 O -8.488951 1.926016 -1.194344 O -5.300154 0.982938 6.938334 O 0.598929 -5.527129 6.803705 O 1.055965 -8.607495 -1.412178 O -4.560653 -4.001198 -6.355245 O 5.616618 -4.606297 4.943066 O 3.188797 -0.943077 8.132678 O 4.560653 4.001198 6.355245 O 7.836328 3.393708 2.067118 O 8.488951 -1.926016 1.194344 O 4.190495 7.417152 2.150324 O -0.457036 3.080366 8.215884 O 5.899082 -6.510068 -0.134629 O 8.118792 1.489938 -3.010577 O -3.928297 5.927214 5.160900 O -5.899082 6.510068 0.134629 O -5.616618 4.606297 -4.943066 O -0.598929 5.527129 -6.803705 O 2.219710 8.000005 -2.875948 O -1.055965 8.607495 1.412178 O 4.647531 4.336786 -6.065560 O 5.300154 -0.982938 -6.938334 O 0.457036 -3.080366 -8.215884 O -3.188797 0.943077 -8.132678 O 3.928297 -5.927214 -5.160900 Output coordinates: Al -1.520521 -4.909997 7.873371 Al 1.520521 -4.909997 7.873371 Al -4.199818 -2.963374 7.873371 Al 0.000000 -7.002815 6.274601 Al 4.199818 -2.963374 7.873371 Al -6.660073 -2.163989 6.274601 Al -5.139552 -0.071171 7.873371 Al 0.000000 -8.743928 3.457421 Al 6.660073 -2.163989 6.274601 Al 5.139552 -0.071171 7.873371 Al -8.315969 -2.702022 3.457421 Al -4.116151 3.078532 7.873371 Al -1.520521 -9.237975 0.870556 Al 1.520521 -9.237975 0.870556 Al 8.315969 -2.702022 3.457421 Al 4.116151 3.078532 7.873371 Al -8.315969 -4.300793 0.870556 Al -9.255703 -1.408590 0.870556 Al -4.116151 5.665396 6.274601 Al -1.655897 4.866011 7.873371 Al -4.199818 -8.367418 -0.870556 Al 4.199818 -8.367418 -0.870556 Al 8.315969 -4.300793 0.870556 Al 9.255703 -1.408590 0.870556 Al 4.116151 5.665396 6.274601 Al 1.655897 4.866011 7.873371 Al -6.660073 -6.579939 -0.870556 Al -9.255703 1.408590 -0.870556 Al -5.139552 7.073986 3.457421 Al -5.139552 -7.073986 -3.457421 Al 5.139552 -7.073986 -3.457421 Al 6.660073 -6.579939 -0.870556 Al 9.255703 1.408590 -0.870556 Al 5.139552 7.073986 3.457421 Al -8.315969 2.702022 -3.457421 Al -8.315969 4.300793 -0.870556 Al -6.660073 6.579939 0.870556 Al -4.199818 8.367418 0.870556 Al -4.116151 -5.665396 -6.274601 Al 4.116151 -5.665396 -6.274601 Al 8.315969 2.702022 -3.457421 Al 8.315969 4.300793 -0.870556 Al 6.660073 6.579939 0.870556 Al 4.199818 8.367418 0.870556 Al -6.660073 2.163989 -6.274601 Al -1.520521 9.237975 -0.870556 Al -4.116151 -3.078532 -7.873371 Al -1.655897 -4.866011 -7.873371 Al 1.655897 -4.866011 -7.873371 Al 4.116151 -3.078532 -7.873371 Al 6.660073 2.163989 -6.274601 Al 1.520521 9.237975 -0.870556 Al -5.139552 0.071171 -7.873371 Al -4.199818 2.963374 -7.873371 Al 0.000000 8.743928 -3.457421 Al 5.139552 0.071171 -7.873371 Al 4.199818 2.963374 -7.873371 Al -1.520521 4.909997 -7.873371 Al 0.000000 7.002815 -6.274601 Al 1.520521 4.909997 -7.873371 O 4.166610 -1.353814 8.399801 O 6.433556 -0.617238 6.926650 O 5.567659 -3.282193 6.926650 O 0.000000 -4.381033 8.399801 O 1.401050 -6.309412 6.926650 O -1.401050 -6.309412 6.926650 O -1.401050 -9.017039 2.545618 O 1.401050 -9.017039 2.545618 O 0.000000 -9.472268 0.162010 O 4.166610 -8.118454 -2.545618 O 5.567659 -7.663226 -0.162010 O 6.433556 -6.471422 -2.545618 O 8.142766 -4.118896 2.545618 O 9.008662 -1.453941 2.545618 O 9.008662 -2.927092 0.162010 O 4.842052 4.280905 6.926650 O 2.575106 3.544330 8.399801 O 2.575106 5.927938 6.926650 O -4.166610 -1.353814 8.399801 O -5.567659 -3.282193 6.926650 O -6.433556 -0.617238 6.926650 O -5.567659 -7.663226 -0.162010 O -4.166610 -8.118454 -2.545618 O -6.433556 -6.471422 -2.545618 O 2.575106 -5.927938 -6.926650 O 4.842052 -4.280905 -6.926650 O 2.575106 -3.544330 -8.399801 O -2.575106 -5.927938 -6.926650 O -2.575106 -3.544330 -8.399801 O -4.842052 -4.280905 -6.926650 O -6.433556 0.617238 -6.926650 O -5.567659 3.282193 -6.926650 O -4.166610 1.353814 -8.399801 O 4.166610 1.353814 -8.399801 O 6.433556 0.617238 -6.926650 O 5.567659 3.282193 -6.926650 O 0.000000 4.381033 -8.399801 O 1.401050 6.309412 -6.926650 O -1.401050 6.309412 -6.926650 O -1.401050 9.017039 -2.545618 O 1.401050 9.017039 -2.545618 O 0.000000 9.472268 -0.162010 O -5.567659 7.663226 0.162010 O -6.433556 6.471422 2.545618 O -4.166610 8.118454 2.545618 O -4.842052 4.280905 6.926650 O -2.575106 5.927938 6.926650 O -2.575106 3.544330 8.399801 O -8.142766 4.118896 -2.545618 O -9.008662 2.927092 -0.162010 O -9.008662 1.453941 -2.545618 O -8.142766 -4.118896 2.545618 O -9.008662 -2.927092 0.162010 O -9.008662 -1.453941 2.545618 O 8.142766 4.118896 -2.545618 O 9.008662 1.453941 -2.545618 O 9.008662 2.927092 -0.162010 O 6.433556 6.471422 2.545618 O 4.166610 8.118454 2.545618 O 5.567659 7.663226 0.162010 O 7.664815 -5.568814 0.000000 O 9.474232 0.000000 0.000000 O 7.664815 2.490449 -4.980898 O 4.737116 -1.539182 -8.059263 O 4.737116 -6.520081 -4.980898 O 2.927699 4.029631 -8.059263 O 0.000000 -4.980898 -8.059263 O 2.927699 -9.010530 0.000000 O 7.664815 -2.490449 4.980898 O 7.664815 5.568814 0.000000 O 0.000000 -8.059263 4.980898 O -2.927699 -9.010530 0.000000 O -7.664815 -5.568814 0.000000 O -7.664815 -2.490449 4.980898 O -2.927699 -4.029631 8.059263 O -9.474232 0.000000 0.000000 O -4.737116 -6.520081 -4.980898 O 2.927699 -4.029631 8.059263 O -4.737116 1.539182 8.059263 O -4.737116 -1.539182 -8.059263 O -2.927699 4.029631 -8.059263 O 0.000000 8.059263 -4.980898 O -2.927699 9.010530 0.000000 O -7.664815 5.568814 0.000000 O -7.664815 2.490449 -4.980898 O -4.737116 6.520081 4.980898 O 0.000000 4.980898 8.059263 O 4.737116 6.520081 4.980898 O 2.927699 9.010530 0.000000 O 4.737116 1.539182 8.059263 Input keywords: opt B3LYP/6-31G* iop(2/17=3) iop(2/16=3) Input coordinates: Al -1.520521 -4.909997 7.873371 Al 1.520521 -4.909997 7.873371 Al -4.199818 -2.963374 7.873371 Al 0.000000 -7.002815 6.274601 Al 4.199818 -2.963374 7.873371 Al -6.660073 -2.163989 6.274601 Al -5.139552 -0.071171 7.873371 Al 0.000000 -8.743928 3.457421 Al 6.660073 -2.163989 6.274601 Al 5.139552 -0.071171 7.873371 Al -8.315969 -2.702022 3.457421 Al -4.116151 3.078532 7.873371 Al -1.520521 -9.237975 0.870556 Al 1.520521 -9.237975 0.870556 Al 8.315969 -2.702022 3.457421 Al 4.116151 3.078532 7.873371 Al -8.315969 -4.300793 0.870556 Al -9.255703 -1.408590 0.870556 Al -4.116151 5.665396 6.274601 Al -1.655897 4.866011 7.873371 Al -4.199818 -8.367418 -0.870556 Al 4.199818 -8.367418 -0.870556 Al 8.315969 -4.300793 0.870556 Al 9.255703 -1.408590 0.870556 Al 4.116151 5.665396 6.274601 Al 1.655897 4.866011 7.873371 Al -6.660073 -6.579939 -0.870556 Al -9.255703 1.408590 -0.870556 Al -5.139552 7.073986 3.457421 Al -5.139552 -7.073986 -3.457421 Al 5.139552 -7.073986 -3.457421 Al 6.660073 -6.579939 -0.870556 Al 9.255703 1.408590 -0.870556 Al 5.139552 7.073986 3.457421 Al -8.315969 2.702022 -3.457421 Al -8.315969 4.300793 -0.870556 Al -6.660073 6.579939 0.870556 Al -4.199818 8.367418 0.870556 Al -4.116151 -5.665396 -6.274601 Al 4.116151 -5.665396 -6.274601 Al 8.315969 2.702022 -3.457421 Al 8.315969 4.300793 -0.870556 Al 6.660073 6.579939 0.870556 Al 4.199818 8.367418 0.870556 Al -6.660073 2.163989 -6.274601 Al -1.520521 9.237975 -0.870556 Al -4.116151 -3.078532 -7.873371 Al -1.655897 -4.866011 -7.873371 Al 1.655897 -4.866011 -7.873371 Al 4.116151 -3.078532 -7.873371 Al 6.660073 2.163989 -6.274601 Al 1.520521 9.237975 -0.870556 Al -5.139552 0.071171 -7.873371 Al -4.199818 2.963374 -7.873371 Al 0.000000 8.743928 -3.457421 Al 5.139552 0.071171 -7.873371 Al 4.199818 2.963374 -7.873371 Al -1.520521 4.909997 -7.873371 Al 0.000000 7.002815 -6.274601 Al 1.520521 4.909997 -7.873371 O 4.166610 -1.353814 8.399801 O 6.433556 -0.617238 6.926650 O 5.567659 -3.282193 6.926650 O 0.000000 -4.381033 8.399801 O 1.401050 -6.309412 6.926650 O -1.401050 -6.309412 6.926650 O -1.401050 -9.017039 2.545618 O 1.401050 -9.017039 2.545618 O 0.000000 -9.472268 0.162010 O 4.166610 -8.118454 -2.545618 O 5.567659 -7.663226 -0.162010 O 6.433556 -6.471422 -2.545618 O 8.142766 -4.118896 2.545618 O 9.008662 -1.453941 2.545618 O 9.008662 -2.927092 0.162010 O 4.842052 4.280905 6.926650 O 2.575106 3.544330 8.399801 O 2.575106 5.927938 6.926650 O -4.166610 -1.353814 8.399801 O -5.567659 -3.282193 6.926650 O -6.433556 -0.617238 6.926650 O -5.567659 -7.663226 -0.162010 O -4.166610 -8.118454 -2.545618 O -6.433556 -6.471422 -2.545618 O 2.575106 -5.927938 -6.926650 O 4.842052 -4.280905 -6.926650 O 2.575106 -3.544330 -8.399801 O -2.575106 -5.927938 -6.926650 O -2.575106 -3.544330 -8.399801 O -4.842052 -4.280905 -6.926650 O -6.433556 0.617238 -6.926650 O -5.567659 3.282193 -6.926650 O -4.166610 1.353814 -8.399801 O 4.166610 1.353814 -8.399801 O 6.433556 0.617238 -6.926650 O 5.567659 3.282193 -6.926650 O 0.000000 4.381033 -8.399801 O 1.401050 6.309412 -6.926650 O -1.401050 6.309412 -6.926650 O -1.401050 9.017039 -2.545618 O 1.401050 9.017039 -2.545618 O 0.000000 9.472268 -0.162010 O -5.567659 7.663226 0.162010 O -6.433556 6.471422 2.545618 O -4.166610 8.118454 2.545618 O -4.842052 4.280905 6.926650 O -2.575106 5.927938 6.926650 O -2.575106 3.544330 8.399801 O -8.142766 4.118896 -2.545618 O -9.008662 2.927092 -0.162010 O -9.008662 1.453941 -2.545618 O -8.142766 -4.118896 2.545618 O -9.008662 -2.927092 0.162010 O -9.008662 -1.453941 2.545618 O 8.142766 4.118896 -2.545618 O 9.008662 1.453941 -2.545618 O 9.008662 2.927092 -0.162010 O 6.433556 6.471422 2.545618 O 4.166610 8.118454 2.545618 O 5.567659 7.663226 0.162010 O 7.664815 -5.568814 0.000000 O 9.474232 0.000000 0.000000 O 7.664815 2.490449 -4.980898 O 4.737116 -1.539182 -8.059263 O 4.737116 -6.520081 -4.980898 O 2.927699 4.029631 -8.059263 O 0.000000 -4.980898 -8.059263 O 2.927699 -9.010530 0.000000 O 7.664815 -2.490449 4.980898 O 7.664815 5.568814 0.000000 O 0.000000 -8.059263 4.980898 O -2.927699 -9.010530 0.000000 O -7.664815 -5.568814 0.000000 O -7.664815 -2.490449 4.980898 O -2.927699 -4.029631 8.059263 O -9.474232 0.000000 0.000000 O -4.737116 -6.520081 -4.980898 O 2.927699 -4.029631 8.059263 O -4.737116 1.539182 8.059263 O -4.737116 -1.539182 -8.059263 O -2.927699 4.029631 -8.059263 O 0.000000 8.059263 -4.980898 O -2.927699 9.010530 0.000000 O -7.664815 5.568814 0.000000 O -7.664815 2.490449 -4.980898 O -4.737116 6.520081 4.980898 O 0.000000 4.980898 8.059263 O 4.737116 6.520081 4.980898 O 2.927699 9.010530 0.000000 O 4.737116 1.539182 8.059263 Output coordinates: Al -4.198485 2.960244 -7.868006 Al -6.654589 2.162207 -6.271932 Al -1.517956 4.907762 -7.868006 Al -5.136633 0.072920 -7.868006 Al -8.311247 2.700488 -3.453457 Al 1.517956 4.907762 -7.868006 Al 0.000000 6.997049 -6.271932 Al -4.112762 -3.078231 -7.868006 Al -9.249395 1.409238 -0.870957 Al -8.311247 4.296561 -0.870957 Al 4.198485 2.960244 -7.868006 Al 0.000000 8.738962 -3.453457 Al -1.656658 -4.862695 -7.868006 Al -4.112762 -5.660732 -6.271932 Al -9.249395 -1.409238 0.870957 Al -6.654589 6.576755 0.870957 Al 5.136633 0.072920 -7.868006 Al 6.654589 2.162207 -6.271932 Al 1.517956 9.232176 -0.870957 Al -1.517956 9.232176 -0.870957 Al 1.656658 -4.862695 -7.868006 Al -5.136633 -7.069969 -3.453457 Al -8.311247 -4.296561 0.870957 Al -8.311247 -2.700488 3.453457 Al -5.136633 7.069969 3.453457 Al -4.198485 8.361219 0.870957 Al 4.112762 -3.078231 -7.868006 Al 8.311247 2.700488 -3.453457 Al 4.198485 8.361219 0.870957 Al 4.112762 -5.660732 -6.271932 Al -4.198485 -8.361219 -0.870957 Al -6.654589 -6.576755 -0.870957 Al -6.654589 -2.162207 6.271932 Al -4.112762 5.660732 6.271932 Al 9.249395 1.409238 -0.870957 Al 8.311247 4.296561 -0.870957 Al 6.654589 6.576755 0.870957 Al 5.136633 7.069969 3.453457 Al 5.136633 -7.069969 -3.453457 Al -1.517956 -9.232176 0.870957 Al -4.198485 -2.960244 7.868006 Al -5.136633 -0.072920 7.868006 Al -4.112762 3.078231 7.868006 Al -1.656658 4.862695 7.868006 Al 9.249395 -1.409238 0.870957 Al 4.112762 5.660732 6.271932 Al 6.654589 -6.576755 -0.870957 Al 4.198485 -8.361219 -0.870957 Al 1.517956 -9.232176 0.870957 Al 0.000000 -8.738962 3.453457 Al -1.517956 -4.907762 7.868006 Al 1.656658 4.862695 7.868006 Al 8.311247 -4.296561 0.870957 Al 8.311247 -2.700488 3.453457 Al 4.112762 3.078231 7.868006 Al 0.000000 -6.997049 6.271932 Al 1.517956 -4.907762 7.868006 Al 6.654589 -2.162207 6.271932 Al 5.136633 -0.072920 7.868006 Al 4.198485 -2.960244 7.868006 O -8.100606 4.153233 -2.566839 O -8.994737 2.922567 -0.105507 O -8.994737 1.401380 -2.566839 O -5.559053 3.327432 -6.890787 O -6.453184 0.575580 -6.890787 O -4.112319 1.336173 -8.411973 O -2.541553 -3.498147 -8.411973 O -4.882418 -4.258740 -6.890787 O -2.541553 -5.959479 -6.890787 O -4.112319 -8.121453 -2.566839 O -6.453184 -6.420714 -2.566839 O -5.559053 -7.651380 -0.105507 O -8.994737 -2.922567 0.105507 O -8.994737 -1.401380 2.566839 O -8.100606 -4.153233 2.566839 O -6.453184 6.420714 2.566839 O -5.559053 7.651380 0.105507 O -4.112319 8.121453 2.566839 O -1.446734 6.315207 -6.890787 O 0.000000 4.323948 -8.411973 O 1.446734 6.315207 -6.890787 O 2.541553 -3.498147 -8.411973 O 2.541553 -5.959479 -6.890787 O 4.882418 -4.258740 -6.890787 O 0.000000 -9.457626 0.105507 O -1.446734 -8.987553 2.566839 O 1.446734 -8.987553 2.566839 O 4.112319 -8.121453 -2.566839 O 5.559053 -7.651380 -0.105507 O 6.453184 -6.420714 -2.566839 O 8.994737 -2.922567 0.105507 O 8.994737 -1.401380 2.566839 O 8.100606 -4.153233 2.566839 O 1.446734 -6.315207 6.890787 O -1.446734 -6.315207 6.890787 O 0.000000 -4.323948 8.411973 O 5.559053 -3.327432 6.890787 O 4.112319 -1.336173 8.411973 O 6.453184 -0.575580 6.890787 O 4.882418 4.258740 6.890787 O 2.541553 3.498147 8.411973 O 2.541553 5.959479 6.890787 O 6.453184 6.420714 2.566839 O 5.559053 7.651380 0.105507 O 4.112319 8.121453 2.566839 O 1.446734 8.987553 -2.566839 O 0.000000 9.457626 -0.105507 O -1.446734 8.987553 -2.566839 O 8.994737 2.922567 -0.105507 O 8.100606 4.153233 -2.566839 O 8.994737 1.401380 -2.566839 O 4.112319 1.336173 -8.411973 O 6.453184 0.575580 -6.890787 O 5.559053 3.327432 -6.890787 O -4.112319 -1.336173 8.411973 O -5.559053 -3.327432 6.890787 O -6.453184 -0.575580 6.890787 O -4.882418 4.258740 6.890787 O -2.541553 5.959479 6.890787 O -2.541553 3.498147 8.411973 O -7.752627 -5.632613 0.000000 O -7.752627 -2.518981 5.037962 O -2.961240 -4.075797 8.151594 O 0.000000 -8.151594 5.037962 O -2.961240 -9.113759 0.000000 O 2.961240 -4.075797 8.151594 O 2.961240 -9.113759 0.000000 O -4.791387 -6.594778 -5.037962 O -9.582773 0.000000 0.000000 O -4.791387 1.556816 8.151594 O -4.791387 -1.556816 -8.151594 O 0.000000 -5.037962 -8.151594 O 4.791387 -1.556816 -8.151594 O 2.961240 4.075797 -8.151594 O -2.961240 4.075797 -8.151594 O 7.752627 2.518981 -5.037962 O 4.791387 -6.594778 -5.037962 O -7.752627 2.518981 -5.037962 O 0.000000 8.151594 -5.037962 O 7.752627 -5.632613 0.000000 O 7.752627 -2.518981 5.037962 O 4.791387 1.556816 8.151594 O 4.791387 6.594778 5.037962 O 7.752627 5.632613 0.000000 O 9.582773 0.000000 0.000000 O 2.961240 9.113759 0.000000 O -2.961240 9.113759 0.000000 O -4.791387 6.594778 5.037962 O 0.000000 5.037962 8.151594 O -7.752627 5.632613 0.000000 Al80O120 (Ih) Input keywords: opt freq HF/3-21G* iop(2/17=2) Input coordinates: Al 5.855200 4.984417 -4.105652 Al 7.185023 2.176577 -4.429686 Al 3.467053 5.158706 -6.111584 Al 5.618751 0.615527 -6.635882 Al 3.320919 2.458583 -7.675352 Al 4.715990 5.200035 -1.205028 Al 6.879973 0.630915 -1.732320 Al 7.092060 5.002556 0.813190 Al 8.421883 2.194717 0.489156 Al 0.829823 5.483651 -4.469226 Al 4.331222 -1.909340 -5.322401 Al 3.361015 7.995172 -0.874623 Al 8.184601 -2.189538 -2.049972 Al 0.592023 1.089816 -7.013902 Al 0.972868 8.169461 -2.880554 Al 6.618329 -3.750589 -4.256168 Al -1.570326 5.634745 -6.462808 Al 2.740637 -3.467591 -7.513247 Al 5.936438 5.194921 3.708862 Al 8.088136 0.651741 3.184564 Al -1.716460 2.934623 -8.026576 Al 0.442805 -1.624534 -8.552717 Al 7.850855 -3.732513 0.645437 Al 2.205393 8.187537 2.021050 Al 6.552047 2.505970 5.174452 Al 5.316573 -6.258346 -2.924263 Al -1.658711 8.469543 -1.224616 Al 6.336876 -1.879926 2.653845 Al 2.835478 5.513065 3.507021 Al 1.438881 -5.975348 -6.181342 Al -4.201904 5.934827 -4.806869 Al 6.078316 -6.247175 0.105095 Al -0.896968 8.480714 1.804742 Al -2.279089 -2.993220 -7.863240 Al -4.438354 1.565937 -7.337098 Al 2.212910 -5.990145 -3.155029 Al -3.452473 5.971966 -1.774562 Al -1.663481 -5.682171 -6.397650 Al -5.974443 3.420165 -5.347210 Al -3.837241 -1.137409 -5.891935 Al 3.837241 1.137409 5.891935 Al 5.974443 -3.420165 5.347210 Al 1.663481 5.682171 6.397650 Al 3.452472 -5.971966 1.774562 Al -2.212910 5.990145 3.155029 Al 4.438354 -1.565937 7.337098 Al 2.279090 2.993220 7.863240 Al 0.896968 -8.480714 -1.804742 Al -6.078316 6.247175 -0.105095 Al 4.201904 -5.934827 4.806869 Al -1.438881 5.975348 6.181343 Al -2.835478 -5.513065 -3.507020 Al -6.336877 1.879926 -2.653845 Al 1.658711 -8.469543 1.224616 Al -5.316573 6.258346 2.924263 Al -6.552047 -2.505970 -5.174452 Al -2.205393 -8.187537 -2.021050 Al -7.850855 3.732513 -0.645437 Al -0.442805 1.624534 8.552717 Al 1.716460 -2.934622 8.026576 Al -8.088136 -0.651742 -3.184564 Al -5.936438 -5.194921 -3.708862 Al -2.740636 3.467591 7.513247 Al 1.570326 -5.634745 6.462808 Al -6.618329 3.750588 4.256168 Al -0.972868 -8.169461 2.880555 Al -0.592023 -1.089816 7.013902 Al -8.184601 2.189538 2.049972 Al -3.361015 -7.995172 0.874623 Al -4.331222 1.909340 5.322401 Al -0.829823 -5.483651 4.469226 Al -8.421882 -2.194717 -0.489156 Al -7.092060 -5.002556 -0.813190 Al -6.879973 -0.630915 1.732320 Al -4.715990 -5.200035 1.205028 Al -3.320919 -2.458583 7.675352 Al -5.618751 -0.615527 6.635882 Al -3.467053 -5.158706 6.111584 Al -7.185023 -2.176577 4.429686 Al -5.855200 -4.984417 4.105652 O 7.411483 -2.970905 -3.159586 O 8.029638 -2.961840 -0.701259 O 6.412046 1.394593 -5.538964 O 4.474062 1.536029 -7.166780 O 2.095921 -4.728598 -6.854694 O 1.596354 -2.546512 -8.044021 O 3.394910 3.814593 -6.903826 O 4.665941 5.081387 -5.113496 O 6.530633 3.585745 -4.269965 O 6.520781 5.108590 2.262978 O 7.767319 3.603882 0.648182 O 8.266886 1.421796 1.837510 O 6.973262 -4.996887 0.379583 O 5.702231 -6.263681 -1.410747 O 5.973066 -5.011556 -3.598074 O -0.112899 -5.839288 -6.295182 O -1.977591 -4.343645 -7.138713 O -0.921215 -2.308598 -8.219555 O -5.215703 2.493432 -6.349692 O -3.080175 2.249915 -7.693488 O -1.641758 4.290565 -7.255000 O -0.345461 8.329631 -2.058457 O 2.172108 8.091718 -1.882923 O 2.790263 8.100783 0.575404 O 6.249945 3.856464 4.450305 O 7.329097 1.577900 4.187351 O 3.080175 -2.249915 7.693488 O 5.215703 -2.493432 6.349692 O 5.097115 -4.684583 5.080693 O 0.345461 -8.329631 2.058456 O 1.283249 -8.485736 -0.291385 O -0.654735 -8.344300 -1.919200 O -6.520781 -5.108590 -2.262978 O -6.249945 -3.856464 -4.450305 O -7.329097 -1.577900 -4.187351 O -5.097115 4.684584 -5.080693 O -2.888296 5.795273 -5.640204 O -1.283249 8.485736 0.291384 O 0.654735 8.344300 1.919200 O -2.095921 4.728598 6.854693 O 0.112899 5.839288 6.295182 O 1.977591 4.343645 7.138713 O 0.921215 2.308598 8.219555 O 1.641758 -4.290566 7.255000 O 2.888296 -5.795273 5.640204 O -2.172108 -8.091718 1.882923 O -2.790263 -8.100783 -0.575404 O -7.767319 -3.603882 -0.648182 O -8.266886 -1.421796 -1.837510 O -7.411483 2.970905 3.159586 O -8.029638 2.961840 0.701259 O -6.973262 4.996887 -0.379583 O -5.702231 6.263681 1.410747 O -5.973066 5.011556 3.598073 O -1.596354 2.546512 8.044021 O -6.412046 -1.394593 5.538964 O -6.530634 -3.585745 4.269965 O -4.665941 -5.081387 5.113496 O -3.394910 -3.814594 6.903826 O -4.474062 -1.536029 7.166780 O -4.385873 -5.353507 -3.607653 O -2.249179 -5.597157 -4.952182 O -2.520162 -6.849966 -2.763662 O -5.903743 -5.100842 0.195715 O -5.285251 -5.091772 2.655384 O -4.038032 -6.597301 1.039706 O -7.650419 -1.412841 0.621322 O -7.031927 -1.403770 3.080991 O -7.531767 0.779507 1.891014 O -5.474522 2.829894 4.788777 O -3.535480 2.688381 6.417481 O -4.974682 0.646617 5.978754 O -0.517356 0.267588 7.782790 O -1.956558 -1.774176 7.344063 O 0.562385 -2.012219 7.519692 O -2.148500 -5.320695 5.290107 O -0.901282 -6.826225 3.674429 O 0.370443 -5.558739 5.465736 O 3.826932 -5.952886 3.290717 O 2.555207 -7.220371 1.499410 O 4.765233 -6.109075 0.939593 O 1.554684 -7.235045 -2.479549 O 3.764709 -6.123749 -3.039366 O 1.825668 -5.982236 -4.668070 O 3.535480 -2.688381 -6.417481 O 5.474522 -2.829894 -4.788777 O 4.974682 -0.646617 -5.978754 O 1.956558 1.774176 -7.344063 O 0.517356 -0.267589 -7.782790 O -0.562385 2.012219 -7.519692 O -6.155102 2.649963 -4.000438 O -7.212054 0.613805 -2.919005 O -7.093402 2.806152 -1.649314 O -4.765232 6.109075 -0.939593 O -2.555207 7.220371 -1.499410 O -3.826932 5.952886 -3.290717 O -0.370443 5.558739 -5.465736 O 0.901282 6.826224 -3.674429 O 2.148500 5.320695 -5.290107 O -3.057760 -2.065311 -6.877185 O -5.194453 -1.821661 -5.532656 O -4.137501 0.214497 -6.614088 O 7.531767 -0.779507 -1.891014 O 7.031927 1.403770 -3.080991 O 7.650419 1.412841 -0.621323 O 6.155102 -2.649963 4.000437 O 7.093402 -2.806153 1.649313 O 7.212055 -0.613804 2.919005 O 3.057759 2.065311 6.877185 O 4.137501 -0.214497 6.614088 O 5.194453 1.821661 5.532656 O 4.038032 6.597301 -1.039706 O 5.285251 5.091772 -2.655384 O 5.903743 5.100842 -0.195715 O 2.520162 6.849966 2.763662 O 4.385873 5.353507 3.607653 O 2.249179 5.597157 4.952182 O -1.825668 5.982236 4.668069 O -3.764709 6.123749 3.039366 O -1.554684 7.235045 2.479549 Output coordinates: Al -2.683718 -0.871993 9.085112 Al 0.000000 -2.821828 9.085112 Al -1.658629 2.282907 9.085112 Al 2.683718 -0.871993 9.085112 Al 1.658629 2.282907 9.085112 Al -5.489123 -1.783524 7.555129 Al 0.000000 -5.771605 7.555129 Al -5.518087 -4.773168 6.104880 Al -2.834370 -6.723003 6.104880 Al -3.392464 4.669327 7.555129 Al 5.489123 -1.783524 7.555129 Al -7.269824 0.618123 6.104880 Al 2.834370 -6.723003 6.104880 Al 3.392464 4.669327 7.555129 Al -6.244735 3.773023 6.104880 Al 5.518087 -4.773168 6.104880 Al -1.658629 7.105024 6.104880 Al 7.269824 0.618123 6.104880 Al -7.176716 -5.312089 3.283052 Al -2.834370 -8.466989 3.283052 Al 1.658629 7.105024 6.104880 Al 6.244735 3.773023 6.104880 Al 2.834370 -8.466989 3.283052 Al -8.928453 0.079202 3.283052 Al -5.518087 -7.594996 1.539066 Al 7.176716 -5.312089 3.283052 Al -7.269824 5.183937 3.283052 Al 0.000000 -9.338653 1.783524 Al -8.881587 -2.885803 1.783524 Al 8.928453 0.079202 3.283052 Al -2.683718 8.515938 3.283052 Al 5.518087 -7.594996 1.539066 Al -8.928453 2.901030 1.539066 Al 7.269824 5.183937 3.283052 Al 2.683718 8.515938 3.283052 Al 8.881587 -2.885803 1.783524 Al -5.489123 7.555129 1.783524 Al 8.928453 2.901030 1.539066 Al 0.000000 9.387931 1.539066 Al 5.489123 7.555129 1.783524 Al -5.489123 -7.555129 -1.783524 Al 0.000000 -9.387931 -1.539066 Al -8.928453 -2.901030 -1.539066 Al 5.489123 -7.555129 -1.783524 Al -8.881587 2.885803 -1.783524 Al -2.683718 -8.515938 -3.283052 Al -7.269824 -5.183937 -3.283052 Al 8.928453 -2.901030 -1.539066 Al -5.518087 7.594996 -1.539066 Al 2.683718 -8.515938 -3.283052 Al -8.928453 -0.079202 -3.283052 Al 8.881587 2.885803 -1.783524 Al 0.000000 9.338653 -1.783524 Al 7.269824 -5.183937 -3.283052 Al -7.176716 5.312089 -3.283052 Al 5.518087 7.594996 -1.539066 Al 8.928453 -0.079202 -3.283052 Al -2.834370 8.466989 -3.283052 Al -6.244735 -3.773023 -6.104880 Al -1.658629 -7.105024 -6.104880 Al 2.834370 8.466989 -3.283052 Al 7.176716 5.312089 -3.283052 Al -7.269824 -0.618123 -6.104880 Al 1.658629 -7.105024 -6.104880 Al -5.518087 4.773168 -6.104880 Al 6.244735 -3.773023 -6.104880 Al -3.392464 -4.669327 -7.555129 Al -2.834370 6.723003 -6.104880 Al 7.269824 -0.618123 -6.104880 Al -5.489123 1.783524 -7.555129 Al 3.392464 -4.669327 -7.555129 Al 2.834370 6.723003 -6.104880 Al 5.518087 4.773168 -6.104880 Al 0.000000 5.771605 -7.555129 Al 5.489123 1.783524 -7.555129 Al -1.658629 -2.282907 -9.085112 Al -2.683718 0.871993 -9.085112 Al 1.658629 -2.282907 -9.085112 Al 0.000000 2.821828 -9.085112 Al 2.683718 0.871993 -9.085112 O 4.225775 -5.816280 6.342191 O 2.781311 -7.804413 4.823393 O 1.444463 -1.988133 9.266635 O 2.337191 0.759399 9.266635 O 8.281910 0.233488 4.823393 O 6.837447 2.221621 6.342191 O 0.000000 2.457468 9.266635 O -2.337191 0.759399 9.266635 O -1.444463 -1.988133 9.266635 O -6.562965 -5.056880 4.823393 O -4.225775 -5.816280 6.342191 O -2.781311 -7.804413 4.823393 O 4.225775 -8.273748 2.365925 O 6.562965 -6.575679 2.365925 O 6.562965 -5.056880 4.823393 O 9.174638 1.462222 2.365925 O 8.281910 4.209754 2.365925 O 6.837447 4.679089 4.823393 O 1.444463 9.177450 2.365925 O 2.337191 7.948717 4.823393 O 0.000000 7.189317 6.342191 O -6.837447 4.679089 4.823393 O -6.837447 2.221621 6.342191 O -8.281910 0.233488 4.823393 O -6.562965 -6.575679 2.365925 O -4.225775 -8.273748 2.365925 O -2.337191 -7.948717 -4.823393 O -1.444463 -9.177450 -2.365925 O 1.444463 -9.177450 -2.365925 O 6.837447 -4.679089 -4.823393 O 8.281910 -4.209754 -2.365925 O 9.174638 -1.462222 -2.365925 O 6.562965 5.056880 -4.823393 O 6.562965 6.575679 -2.365925 O 4.225775 8.273748 -2.365925 O -1.444463 9.177450 2.365925 O -2.337191 7.948717 4.823393 O -8.281910 4.209754 2.365925 O -9.174638 1.462222 2.365925 O -8.281910 -0.233488 -4.823393 O -9.174638 -1.462222 -2.365925 O -8.281910 -4.209754 -2.365925 O -6.837447 -4.679089 -4.823393 O 0.000000 -7.189317 -6.342191 O 2.337191 -7.948717 -4.823393 O 6.837447 -2.221621 -6.342191 O 8.281910 -0.233488 -4.823393 O 4.225775 5.816280 -6.342191 O 2.781311 7.804413 -4.823393 O -4.225775 5.816280 -6.342191 O -2.781311 7.804413 -4.823393 O -4.225775 8.273748 -2.365925 O -6.562965 6.575679 -2.365925 O -6.562965 5.056880 -4.823393 O -6.837447 -2.221621 -6.342191 O -1.444463 1.988133 -9.266635 O 1.444463 1.988133 -9.266635 O 2.337191 -0.759399 -9.266635 O 0.000000 -2.457468 -9.266635 O -2.337191 -0.759399 -9.266635 O 8.216631 4.194873 -2.592574 O 9.113079 2.961019 -0.124865 O 9.113079 1.435891 -2.592574 O 5.632193 3.355138 -6.989484 O 4.181710 1.358720 -8.514612 O 6.528640 0.596156 -6.989484 O 1.450483 6.393328 -6.989484 O 0.000000 4.396910 -8.514612 O -1.450483 6.393328 -6.989484 O -5.632193 3.355138 -6.989484 O -6.528640 0.596156 -6.989484 O -4.181710 1.358720 -8.514612 O -4.931369 -4.319739 -6.989484 O -2.584439 -3.557175 -8.514612 O -2.584439 -6.024883 -6.989484 O 2.584439 -3.557175 -8.514612 O 4.931369 -4.319739 -6.989484 O 2.584439 -6.024883 -6.989484 O 4.181710 -8.223338 -2.592574 O 6.528640 -6.518194 -2.592574 O 5.632193 -7.752048 -0.124865 O 9.113079 -2.961019 0.124865 O 8.216631 -4.194873 2.592574 O 9.113079 -1.435891 2.592574 O 6.528640 -0.596156 6.989484 O 5.632193 -3.355138 6.989484 O 4.181710 -1.358720 8.514612 O 2.584439 3.557175 8.514612 O 4.931369 4.319739 6.989484 O 2.584439 6.024883 6.989484 O 0.000000 9.582058 -0.124865 O 1.450483 9.110768 -2.592574 O -1.450483 9.110768 -2.592574 O -5.632193 7.752048 0.124865 O -6.528640 6.518194 2.592574 O -4.181710 8.223338 2.592574 O -2.584439 6.024883 6.989484 O -4.931369 4.319739 6.989484 O -2.584439 3.557175 8.514612 O 6.528640 6.518194 2.592574 O 5.632193 7.752048 0.124865 O 4.181710 8.223338 2.592574 O 1.450483 -6.393328 6.989484 O 0.000000 -4.396910 8.514612 O -1.450483 -6.393328 6.989484 O 0.000000 -9.582058 0.124865 O 1.450483 -9.110768 2.592574 O -1.450483 -9.110768 2.592574 O -6.528640 -6.518194 -2.592574 O -4.181710 -8.223338 -2.592574 O -5.632193 -7.752048 -0.124865 O -6.528640 -0.596156 6.989484 O -4.181710 -1.358720 8.514612 O -5.632193 -3.355138 6.989484 O -9.113079 -1.435891 2.592574 O -8.216631 -4.194873 2.592574 O -9.113079 -2.961019 0.124865 O -9.113079 1.435891 -2.592574 O -8.216631 4.194873 -2.592574 O -9.113079 2.961019 -0.124865 Al30O45 (D5h) Input keywords: opt HF/3-21G* symm=loose Input coordinates: Al 4.57935 5.29107 -1.31798 O 4.15746 5.66845 0.50055 O 3.63299 6.18076 -2.71136 O 6.12874 4.26421 -1.73465 Al 3.02008 4.84703 1.79501 Al 2.10858 5.68128 -3.73868 Al 6.37486 2.40511 -2.06906 O 3.73832 3.60786 3.06356 O 1.25244 5.51682 2.0907 O 0.37656 6.26558 -3.20373 O 2.34466 4.86183 -5.44204 O 6.90505 1.25219 -0.64879 O 6.38287 1.76079 -3.86167 Al -1.02338 5.48562 -2.16652 Al -0.52618 5.35218 1.40027 Al 4.16571 1.74916 3.23645 Al 5.95847 0.12409 0.56585 Al 5.01377 1.0117 -4.95396 Al 2.37707 3.03648 -5.98584 O 4.04418 2.13014 -6.15297 O -1.1952 5.90338 -0.30733 O 5.51702 0.74892 2.31951 O 5.77015 -1.7446 0.2009 O 4.82224 -0.88008 -5.06341 O 0.78741 2.21836 -6.64245 O -2.47843 4.58968 -3.0272 Al 4.64347 -2.95714 -0.76226 Al 3.73103 -2.15626 -4.15534 Al -0.584 1.15735 -5.84404 Al -2.94817 2.87267 -3.73326 O 2.09237 -2.75707 -4.93922 O -0.51965 -0.75124 -5.96143 O -2.21245 1.96964 -5.25332 O 4.4218 -3.12496 -2.65699 Al 0.24685 -2.26277 -5.06978 Al -1.81162 -4.57012 5.16236 O 0.08054 -4.56258 5.37955 O -2.63553 -5.92328 4.10462 O -2.88966 -3.41986 6.23164 Al 1.51257 -3.66402 4.49308 Al -3.17271 -5.96354 2.27746 Al -3.60713 -1.68416 5.91344 O 2.23472 -2.04774 5.21889 O 2.48784 -4.54126 3.10027 O -2.00227 -6.69486 0.96493 O -4.97422 -5.55392 1.81332 O -2.66705 -0.14632 6.5289 O -5.38542 -1.50331 5.25493 Al -0.71488 -5.94437 -0.22811 Al 2.40577 -4.86375 1.21439 Al 1.92801 -0.15745 5.2131 Al -1.42582 1.05893 5.72224 Al -6.0779 -1.29395 3.49274 Al -5.80941 -3.93875 1.24558 O -6.67374 -2.82224 2.52425 O 1.1395 -5.92162 0.24239 O 0.45602 0.8112 5.96293 O -2.02986 2.72016 4.99008 O -6.44796 0.4508 2.82461 O -6.0371 -3.59642 -0.61411 O -1.18993 -5.55373 -2.03984 Al -2.76388 3.44556 3.37691 Al -5.46929 1.69752 1.76071 Al -5.02991 -2.63076 -1.91681 Al -1.99085 -4.16939 -3.09314 O -5.76073 1.79302 -0.12782 O -5.49475 -0.82702 -2.35394 O -3.80195 -3.5479 -3.06206 O -4.4775 3.10672 2.59205 Al -5.18587 0.96605 -1.75662 O -1.86781 4.99582 2.7122 O 4.003 -4.44048 0.25637 O 3.46045 0.90413 4.79742 O -0.98993 -3.65194 -4.63537 O -4.61829 2.18002 -3.11759 Output coordinates: Al -1.612135 2.218913 6.049976 O -2.331064 3.208434 4.897465 O 0.000000 2.468173 6.457298 O -2.347372 0.762708 6.457298 Al -2.589173 3.563691 3.274330 Al 1.612135 2.218913 6.049976 Al -2.608488 -0.847549 6.049976 O -3.785949 2.743591 2.431730 O -1.439387 4.448468 2.431730 O 2.331064 3.208434 4.897465 O 2.347372 0.762708 6.457298 O -3.771740 -1.225513 4.897465 O -1.450756 -1.996794 6.457298 Al 2.589173 3.563691 3.274330 Al 0.000000 4.786991 1.636052 Al -4.552699 1.479262 1.636052 Al -4.189370 -1.361209 3.274330 Al 0.000000 -2.742727 6.049976 Al 2.608488 -0.847549 6.049976 O 1.450756 -1.996794 6.457298 O 1.439387 4.448468 2.431730 O -4.675540 0.005714 2.431730 O -3.779233 -2.752836 2.431730 O 0.000000 -3.965842 4.897465 O 3.771740 -1.225513 4.897465 O 3.785949 2.743591 2.431730 Al -2.813723 -3.872757 1.636052 Al 0.000000 -4.404964 3.274330 Al 4.189370 -1.361209 3.274330 Al 4.552699 1.479262 1.636052 O 1.450255 -4.444937 2.431730 O 3.779233 -2.752836 2.431730 O 4.675540 0.005714 2.431730 O -1.450255 -4.444937 2.431730 Al 2.813723 -3.872757 1.636052 Al -2.608488 -0.847549 -6.049976 O -3.771740 -1.225513 -4.897465 O -1.450756 -1.996794 -6.457298 O -2.347372 0.762708 -6.457298 Al -4.189370 -1.361209 -3.274330 Al 0.000000 -2.742727 -6.049976 Al -1.612135 2.218913 -6.049976 O -4.675540 0.005714 -2.431730 O -3.779233 -2.752836 -2.431730 O 0.000000 -3.965842 -4.897465 O 1.450756 -1.996794 -6.457298 O -2.331064 3.208434 -4.897465 O 0.000000 2.468173 -6.457298 Al 0.000000 -4.404964 -3.274330 Al -2.813723 -3.872757 -1.636052 Al -4.552699 1.479262 -1.636052 Al -2.589173 3.563691 -3.274330 Al 1.612135 2.218913 -6.049976 Al 2.608488 -0.847549 -6.049976 O 2.347372 0.762708 -6.457298 O -1.450255 -4.444937 -2.431730 O -3.785949 2.743591 -2.431730 O -1.439387 4.448468 -2.431730 O 2.331064 3.208434 -4.897465 O 3.771740 -1.225513 -4.897465 O 1.450255 -4.444937 -2.431730 Al 0.000000 4.786991 -1.636052 Al 2.589173 3.563691 -3.274330 Al 4.189370 -1.361209 -3.274330 Al 2.813723 -3.872757 -1.636052 O 3.785949 2.743591 -2.431730 O 4.675540 0.005714 -2.431730 O 3.779233 -2.752836 -2.431730 O 1.439387 4.448468 -2.431730 Al 4.552699 1.479262 -1.636052 O 0.000000 5.155524 0.000000 O -3.030341 -4.170907 0.000000 O -4.903195 1.593145 0.000000 O 3.030341 -4.170907 0.000000 O 4.903195 1.593145 0.000000 Al40O60 (D5d) Input keywords: opt HF/3-21G* iop(2/17=1) Input coordinates: Al 2.217997 -8.502713 -1.611469 O 3.205508 -7.347755 -2.328938 O 0.762902 -8.911355 -2.347971 O 2.468802 -8.911355 -0.000000 Al 3.562910 -5.725306 -2.588605 Al -0.847199 -8.502713 -2.607412 Al 2.217997 -8.502713 1.611469 O 4.450214 -4.883445 -1.440097 O 2.744806 -4.883445 -3.787390 O -1.224395 -7.347755 -3.768300 O -1.997303 -8.911355 -1.451126 O 3.205508 -7.347755 2.328938 O 0.762902 -8.911355 2.347971 Al -1.360910 -5.725306 -4.188451 Al 1.473910 -4.080303 -4.536229 Al 4.769673 -4.080303 0.000000 Al 3.562910 -5.725306 2.588605 Al -0.847199 -8.502713 2.607412 Al -2.741595 -8.502713 0.000000 O -1.997303 -8.911355 1.451126 O 0.005578 -4.883445 -4.677419 O 4.450214 -4.883445 1.440097 O 2.744806 -4.883445 3.787390 O -1.224395 -7.347755 3.768300 O -3.962225 -7.347755 0.000000 O -2.753830 -4.883445 -3.780833 Al 1.473910 -4.080303 4.536229 Al -1.360910 -5.725306 4.188451 Al -4.403998 -5.725306 0.000000 Al -3.858747 -4.080303 -2.803544 O -2.753830 -4.883445 3.780833 O -4.446766 -4.883445 1.450707 O -4.446766 -4.883445 -1.450707 O 0.005578 -4.883445 4.677419 Al -3.858747 -4.080303 2.803544 Al 3.830796 0.799016 2.783236 O 4.441743 -0.001488 1.443480 O 2.745405 -0.001488 3.778289 Al -1.463234 0.799016 4.503371 Al 1.464451 -0.799453 4.507116 Al 4.739063 -0.799453 0.000000 Al 3.830796 0.799016 -2.783236 O -0.000257 -0.001488 4.670408 O 4.441743 -0.001488 -1.443480 O 2.745405 -0.001488 -3.778289 O -2.744989 -0.001488 3.778591 Al 1.464451 -0.799453 -4.507116 Al -1.463234 0.799016 -4.503371 Al -4.735124 0.799016 0.000000 Al -3.833982 -0.799453 2.785551 O -2.744989 -0.001488 -3.778591 O -4.441901 -0.001488 -1.442991 O -4.441901 -0.001488 1.442991 O -0.000257 -0.001488 -4.670408 Al -3.833982 -0.799453 -2.785551 O 1.576973 -2.437766 -4.853425 O 1.576973 -2.437766 4.853425 O 5.103193 -2.437766 0.000000 O -4.128570 -2.437766 2.999582 O -4.128570 -2.437766 -2.999582 Al 0.847227 8.506466 2.607498 O 1.224539 7.351847 3.768742 O -0.763054 8.914606 2.348438 O 1.997700 8.914606 1.451414 Al 1.360989 5.729381 4.188693 Al -2.218070 8.506466 1.611522 Al 2.741685 8.506466 0.000000 O 2.753588 4.887121 3.780663 O -0.005481 4.887121 4.677139 O -3.205884 7.351847 2.329211 O -2.469294 8.914606 0.000000 O 3.962690 7.351847 0.000000 O 1.997700 8.914606 -1.451414 Al -3.563115 5.729381 2.588755 Al -1.472701 4.082560 4.532509 Al 3.855582 4.082560 2.801244 Al 4.404253 5.729381 0.000000 Al 0.847227 8.506466 -2.607498 Al -2.218070 8.506466 -1.611522 O -0.763054 8.914606 -2.348438 O -2.744719 4.887122 3.787107 O 4.446530 4.887121 1.450529 O 4.446530 4.887121 -1.450529 O 1.224539 7.351847 -3.768742 O -3.205884 7.351847 -2.329211 O -4.449917 4.887121 1.440102 Al 3.855582 4.082560 -2.801244 Al 1.360989 5.729381 -4.188693 Al -3.563115 5.729381 -2.588755 Al -4.765761 4.082560 0.000000 O -0.005481 4.887121 -4.677139 O -2.744719 4.887122 -3.787107 O -4.449917 4.887121 -1.440102 O 2.753588 4.887121 -3.780663 Al -1.472701 4.082560 -4.532509 O -5.092189 2.438722 0.000000 O -1.573573 2.438722 4.842960 O 4.119668 2.438722 2.993114 O 4.119668 2.438722 -2.993114 O -1.573573 2.438722 -4.842960 Output coordinates: Al 2.607337 0.847175 8.503111 O 3.768208 1.224365 7.348118 O 2.347885 -0.762874 8.912055 O 1.451073 1.997230 8.912055 Al 4.188203 1.360830 5.725638 Al 1.611423 -2.217934 8.503111 Al 0.000000 2.741517 8.503111 O 3.780497 2.753371 4.883242 O 4.676877 -0.005404 4.883242 O 2.328881 -3.205429 7.348118 O 0.000000 -2.468712 8.912055 O 0.000000 3.962128 7.348118 O -1.451073 1.997230 8.912055 Al 2.588452 -3.562698 5.725638 Al 4.535474 -1.473665 4.080076 Al 2.803077 3.858104 4.080076 Al 0.000000 4.403738 5.725638 Al -2.607337 0.847175 8.503111 Al -1.611423 -2.217934 8.503111 O -2.347885 -0.762874 8.912055 O 3.786849 -2.744628 4.883242 O 1.450374 4.446304 4.883242 O -1.450374 4.446304 4.883242 O -3.768208 1.224365 7.348118 O -2.328881 -3.205429 7.348118 O 1.440095 -4.449644 4.883242 Al -2.803077 3.858104 4.080076 Al -4.188203 1.360830 5.725638 Al -2.588452 -3.562698 5.725638 Al 0.000000 -4.768879 4.080076 O -4.676877 -0.005404 4.883242 O -3.786849 -2.744628 4.883242 O -1.440095 -4.449644 4.883242 O -3.780497 2.753371 4.883242 Al -4.535474 -1.473665 4.080076 Al 0.000000 4.738471 -0.798807 O 1.443226 4.441793 0.000000 O -1.443226 4.441793 0.000000 Al -4.506554 1.464268 -0.798807 Al -2.785203 3.833504 0.798807 Al 2.785203 3.833504 0.798807 Al 4.506554 1.464268 -0.798807 O -3.778415 2.745179 0.000000 O 3.778415 2.745179 0.000000 O 4.670378 0.000000 0.000000 O -4.670378 0.000000 0.000000 Al 4.506554 -1.464268 0.798807 Al 2.785203 -3.833504 -0.798807 Al -2.785203 -3.833504 -0.798807 Al -4.506554 -1.464268 0.798807 O 1.443226 -4.441793 0.000000 O -1.443226 -4.441793 0.000000 O -3.778415 -2.745179 0.000000 O 3.778415 -2.745179 0.000000 Al 0.000000 -4.738471 0.798807 O 4.851441 -1.576329 2.437299 O -2.998356 4.126883 2.437299 O 2.998356 4.126883 2.437299 O -4.851441 -1.576329 2.437299 O 0.000000 -5.101107 2.437299 Al -1.611423 2.217934 -8.503111 O -2.328881 3.205429 -7.348118 O -2.347885 0.762874 -8.912055 O 0.000000 2.468712 -8.912055 Al -2.588452 3.562698 -5.725638 Al -2.607337 -0.847175 -8.503111 Al 1.611423 2.217934 -8.503111 O -1.440095 4.449644 -4.883242 O -3.786849 2.744628 -4.883242 O -3.768208 -1.224365 -7.348118 O -1.451073 -1.997230 -8.912055 O 2.328881 3.205429 -7.348118 O 2.347885 0.762874 -8.912055 Al -4.188203 -1.360830 -5.725638 Al -4.535474 1.473665 -4.080076 Al 0.000000 4.768879 -4.080076 Al 2.588452 3.562698 -5.725638 Al 2.607337 -0.847175 -8.503111 Al 0.000000 -2.741517 -8.503111 O 1.451073 -1.997230 -8.912055 O -4.676877 0.005404 -4.883242 O 1.440095 4.449644 -4.883242 O 3.786849 2.744628 -4.883242 O 3.768208 -1.224365 -7.348118 O 0.000000 -3.962128 -7.348118 O -3.780497 -2.753371 -4.883242 Al 4.535474 1.473665 -4.080076 Al 4.188203 -1.360830 -5.725638 Al 0.000000 -4.403738 -5.725638 Al -2.803077 -3.858104 -4.080076 O 3.780497 -2.753371 -4.883242 O 1.450374 -4.446304 -4.883242 O -1.450374 -4.446304 -4.883242 O 4.676877 0.005404 -4.883242 Al 2.803077 -3.858104 -4.080076 O -2.998356 -4.126883 -2.437299 O -4.851441 1.576329 -2.437299 O 0.000000 5.101107 -2.437299 O 4.851441 1.576329 -2.437299 O 2.998356 -4.126883 -2.437299 Al50O75 (D5h) Input keywords: opt HF/3-21G* iop(2/17=1) Input coordinates: Al 1.287357 4.489492 -0.953731 O 1.326154 3.411758 0.331492 O -0.171928 4.826612 -1.709807 Al -0.280348 4.302544 -5.885527 Al -1.427488 4.695004 -2.816958 Al 1.479025 1.949964 1.143481 Al 4.050692 0.217431 0.009998 O -1.043715 4.722534 -4.451430 O 2.860149 1.035552 0.868008 O 3.862863 -1.423404 -0.298635 O -0.966866 3.138005 -6.879665 Al 3.424449 -2.820797 -1.119989 Al 4.184247 -2.613534 -4.323942 Al 1.516695 -0.083530 -7.970709 Al -1.278388 1.620770 -7.528115 O 3.060767 -3.100923 -5.470997 O 1.573912 -1.696671 -7.496998 O 0.028335 0.697475 -8.037565 O 3.939137 -2.996059 -2.708673 Al 1.720274 -3.024251 -6.479330 Al -4.442370 -3.812197 1.203654 O -2.954746 -3.556037 1.942336 O -4.601703 -5.058156 0.085970 O -5.604764 -2.598350 1.253016 Al -1.412493 -2.890532 1.865185 Al -4.356943 -5.573592 -1.495623 Al -6.160467 -1.150812 0.602749 O -1.194210 -1.270942 2.244782 O -0.191496 -3.729899 1.078139 O -2.831222 -6.102925 -1.960680 O -5.480376 -5.163056 -2.677307 O -5.439025 0.292188 1.073457 O -7.103363 -1.183007 -0.788987 Al -1.275292 -5.719426 -2.469997 Al 0.696703 -4.372592 -0.193705 Al -1.248721 0.398170 2.069766 Al -4.171847 1.383792 0.900099 Al -7.136881 -1.267382 -2.467909 Al -6.022242 -4.000810 -3.764774 O -7.026487 -2.768083 -3.218060 O -0.115222 -5.302553 -1.331899 O -2.728205 1.105263 1.708266 O -4.226287 2.520118 -0.333033 O -6.850870 0.123635 -3.366556 O -5.239159 -3.828762 -5.241756 O -0.993592 -5.407418 -4.094222 Al -4.155235 3.143209 -1.890674 Al -5.740020 1.196575 -4.031539 Al -3.949850 -3.193455 -6.114373 Al -1.007472 -4.576045 -5.553045 O -5.021225 0.831511 -5.502890 O -4.026024 -1.609019 -6.660791 O -2.480447 -4.003166 -6.120224 O -5.098074 2.416039 -3.074656 Al -4.006135 0.068975 -6.601830 O -2.961583 4.243286 -2.311995 O 2.263888 -3.851130 -0.484382 O 0.168692 1.286916 1.953344 O 0.428514 -4.070247 -6.256320 O -2.801005 0.932378 -7.385847 Al 4.287809 1.509004 -8.915846 O 5.756802 0.698570 -8.923958 O 4.212083 3.094376 -9.459606 Al 2.501149 5.896491 -6.824656 Al 4.232849 4.772260 -9.397895 Al 7.229849 0.124023 -8.358654 Al 6.963401 -1.024300 -5.277324 O 3.218833 5.533492 -8.297061 O 7.244233 -0.709758 -6.901210 O 8.126612 -0.607355 -4.136170 O 3.144308 7.114057 -5.866172 Al 8.935289 0.315272 -3.003165 Al 6.830348 1.797519 -0.937404 Al 4.072525 6.074803 -1.893708 Al 4.090766 7.841117 -4.682472 O 7.049681 3.416372 -0.555278 O 5.516537 5.794224 -1.086912 O 4.017876 7.213186 -3.124932 O 8.050458 0.958945 -1.726668 Al 6.995894 5.085797 -0.727511 Al 13.970110 4.860463 -7.722999 O 13.573585 3.237865 -7.537960 O 14.405769 5.759801 -6.370810 O 13.525301 5.659889 -9.133701 Al 12.422987 2.081723 -7.129484 Al 13.887265 6.617453 -5.020771 Al 12.304166 6.437811 -9.988505 O 11.298876 1.596977 -8.276744 O 12.179040 1.696853 -5.514808 O 13.453796 5.778383 -3.630678 O 13.404674 8.218181 -5.199083 O 11.164717 5.518630 -10.813765 O 11.980047 8.056522 -9.669534 Al 12.289935 4.903542 -2.789564 Al 11.665442 1.869755 -3.925513 Al 9.957786 1.675979 -9.284104 Al 9.747394 4.615028 -10.768006 Al 11.191713 9.169656 -8.686437 Al 12.170122 9.280682 -5.616209 O 11.905496 9.637633 -7.237807 O 12.105073 3.265575 -3.102136 O 9.811446 3.005306 -10.299492 O 8.266726 5.401111 -10.835140 O 9.556167 9.468737 -8.931042 O 10.970895 9.629274 -4.491650 O 11.104324 5.723107 -1.930813 Al 6.960787 6.324216 -10.323345 Al 7.960735 9.002514 -8.676816 Al 9.532112 9.180827 -3.745868 Al 9.723832 6.637754 -1.652962 O 7.198951 9.420792 -7.241706 O 8.072519 9.519920 -4.500466 O 9.571180 8.100958 -2.462447 O 7.273477 7.840226 -9.672595 Al 6.816195 9.390762 -5.607040 O 5.437917 5.636351 -10.181250 O 10.504766 0.838957 -3.290871 O 8.665644 0.630262 -9.062001 O 8.413678 5.974026 -0.843364 O 5.279685 8.936668 -5.100970 O 2.896627 0.709998 -8.441562 O 1.110058 5.099666 -6.354851 O 5.573471 -1.818892 -4.800912 O 2.679881 5.282084 -1.423561 O 5.434358 1.003871 -0.461787 Output coordinates: Al 2.771273 -3.814331 1.646068 O 1.442875 -4.441239 2.453835 O 3.777996 -2.744674 2.453835 Al 4.484014 1.456945 1.646068 Al 4.502127 -1.462830 3.254625 Al 0.000000 -4.733817 3.254625 Al -2.771273 -3.814331 1.646068 O 4.669742 -0.000162 2.453835 O -1.442875 -4.441239 2.453835 O -3.777996 -2.744674 2.453835 O 3.777805 2.744937 2.453835 Al -4.502127 -1.462830 3.254625 Al -4.484014 1.456945 1.646068 Al 0.000000 4.714772 1.646068 Al 2.782468 3.829738 3.254625 O -3.777805 2.744937 2.453835 O -1.443184 4.441139 2.453835 O 1.443184 4.441139 2.453835 O -4.669742 -0.000162 2.453835 Al -2.782468 3.829738 3.254625 Al -1.611079 -2.217460 10.963573 O -2.327644 -3.203727 9.807105 O -2.347254 -0.762669 11.374251 O 0.000000 -2.468049 11.374251 Al -2.588054 -3.562151 8.184974 Al -2.606781 0.846994 10.963573 Al 1.611079 -2.217460 10.963573 O -1.440106 -4.450095 7.342998 O -3.787275 -2.744777 7.342998 O -3.766207 1.223715 9.807105 O -1.450683 1.996693 11.374251 O 2.327644 -3.203727 9.807105 O 2.347254 -0.762669 11.374251 Al -4.187559 1.360620 8.184974 Al -4.532215 -1.472606 6.538294 Al 0.000000 -4.765453 6.538294 Al 2.588054 -3.562151 8.184974 Al 2.606781 0.846994 10.963573 Al 0.000000 2.740932 10.963573 O 1.450683 1.996693 11.374251 O -4.677309 -0.005533 7.342998 O 1.440106 -4.450095 7.342998 O 3.787275 -2.744777 7.342998 O 3.766207 1.223715 9.807105 O 0.000000 3.960024 9.807105 O -3.780771 2.753729 7.342998 Al 4.532215 -1.472606 6.538294 Al 4.187559 1.360620 8.184974 Al 0.000000 4.403060 8.184974 Al -2.801063 3.855332 6.538294 O 3.780771 2.753729 7.342998 O 1.450630 4.446676 7.342998 O -1.450630 4.446676 7.342998 O 4.677309 -0.005533 7.342998 Al 2.801063 3.855332 6.538294 O 4.841939 -1.573241 4.894399 O -4.841939 -1.573241 4.894399 O 0.000000 -5.091116 4.894399 O -2.992483 4.118799 4.894399 O 2.992483 4.118799 4.894399 Al 0.000000 4.714772 -1.646068 O -1.443184 4.441139 -2.453835 O 1.443184 4.441139 -2.453835 Al 4.484014 1.456945 -1.646068 Al 2.782468 3.829738 -3.254625 Al -2.782468 3.829738 -3.254625 Al -4.484014 1.456945 -1.646068 O 3.777805 2.744937 -2.453835 O -3.777805 2.744937 -2.453835 O -4.669742 -0.000162 -2.453835 O 4.669742 -0.000162 -2.453835 Al -4.502127 -1.462830 -3.254625 Al -2.771273 -3.814331 -1.646068 Al 2.771273 -3.814331 -1.646068 Al 4.502127 -1.462830 -3.254625 O -1.442875 -4.441239 -2.453835 O 1.442875 -4.441239 -2.453835 O 3.777996 -2.744674 -2.453835 O -3.777996 -2.744674 -2.453835 Al 0.000000 -4.733817 -3.254625 Al -2.606781 0.846994 -10.963573 O -3.766207 1.223715 -9.807105 O -2.347254 -0.762669 -11.374251 O -1.450683 1.996693 -11.374251 Al -4.187559 1.360620 -8.184974 Al -1.611079 -2.217460 -10.963573 Al 0.000000 2.740932 -10.963573 O -3.780771 2.753729 -7.342998 O -4.677309 -0.005533 -7.342998 O -2.327644 -3.203727 -9.807105 O 0.000000 -2.468049 -11.374251 O 0.000000 3.960024 -9.807105 O 1.450683 1.996693 -11.374251 Al -2.588054 -3.562151 -8.184974 Al -4.532215 -1.472606 -6.538294 Al -2.801063 3.855332 -6.538294 Al 0.000000 4.403060 -8.184974 Al 2.606781 0.846994 -10.963573 Al 1.611079 -2.217460 -10.963573 O 2.347254 -0.762669 -11.374251 O -3.787275 -2.744777 -7.342998 O -1.450630 4.446676 -7.342998 O 1.450630 4.446676 -7.342998 O 3.766207 1.223715 -9.807105 O 2.327644 -3.203727 -9.807105 O -1.440106 -4.450095 -7.342998 Al 2.801063 3.855332 -6.538294 Al 4.187559 1.360620 -8.184974 Al 2.588054 -3.562151 -8.184974 Al 0.000000 -4.765453 -6.538294 O 4.677309 -0.005533 -7.342998 O 3.787275 -2.744777 -7.342998 O 1.440106 -4.450095 -7.342998 O 3.780771 2.753729 -7.342998 Al 4.532215 -1.472606 -6.538294 O 2.992483 4.118799 -4.894399 O -4.841939 -1.573241 -4.894399 O -2.992483 4.118799 -4.894399 O 0.000000 -5.091116 -4.894399 O 4.841939 -1.573241 -4.894399 O 0.000000 5.034958 0.000000 O 4.788529 1.555887 0.000000 O -4.788529 1.555887 0.000000 O 2.959474 -4.073366 0.000000 O -2.959474 -4.073366 0.000000 Al60O90 (D5d) Input keywords: opt HF/3-21G* iop(2/17=1) Input coordinates: Al 4.583596 1.088387 4.103993 O 4.657145 -0.376693 4.915565 O 3.991134 2.430659 4.915416 Al 0.381209 4.695528 4.103890 Al 3.093433 3.603782 5.706590 Al 4.383527 -1.828500 5.706622 Al 2.451640 -4.022683 4.103642 O 1.797451 4.312673 4.915198 O 3.545116 -3.044597 4.915277 O 1.080660 -4.544807 4.914999 O -1.078318 4.547038 4.915588 Al -0.384491 -4.733040 5.706376 Al -3.068993 -3.574425 4.103924 Al -4.347978 1.814077 4.104112 Al -2.471503 4.056057 5.706796 O -3.989752 -2.432266 4.915224 O -4.657257 0.379958 4.915770 O -3.546459 3.042847 4.915409 O -1.800325 -4.311309 4.915463 Al -4.621101 -1.096877 5.706764 Al 1.426937 -2.340759 13.400244 O 2.062580 -3.383373 12.245795 O -0.199293 -2.460513 13.810352 O 2.278440 -0.950123 13.810404 Al 2.291311 -3.758629 10.622585 Al -1.785007 -2.080337 13.400312 Al 2.667096 0.633522 13.400324 O 3.550968 -3.040102 9.779295 O 1.075242 -4.548689 9.779241 O -2.580238 -3.006973 12.245845 O -2.401396 -0.570719 13.810515 O 3.855055 0.915791 12.245804 O 1.607740 1.873133 13.810552 Al -2.866452 -3.340325 10.622610 Al -0.385950 -4.762511 8.979292 Al 4.410636 -1.839236 8.979447 Al 4.282543 1.017302 10.622572 Al 0.221684 2.732133 13.400521 Al -2.529871 1.054867 13.400481 O -1.284595 2.107576 13.810661 O -1.793663 -4.315939 9.779147 O 4.658392 -0.383326 9.779240 O 3.988088 2.437168 9.779116 O 0.320270 3.949298 12.246126 O -3.656955 1.524843 12.246079 O -3.993812 -2.428045 9.779371 Al 3.111777 3.626082 8.979489 Al 0.355742 4.387307 10.622911 Al -4.062615 1.694043 10.622887 Al -4.649016 -1.104474 8.979631 O -1.085668 4.546216 9.779578 O -3.543353 3.048051 9.779521 O -4.659196 0.372339 9.779486 O 1.803902 4.311771 9.779489 Al -2.487055 4.080174 8.979727 O 3.343073 3.895081 7.341332 O -0.415146 -5.115680 7.341060 O 4.737964 -1.976062 7.341294 O -4.994370 -1.185856 7.341485 O -2.671211 4.383404 7.341576 Al -2.451311 4.022934 -4.103866 O -3.544464 3.044613 -4.915656 O -1.080502 4.545672 -4.915132 Al 3.068775 3.574482 -4.103836 Al 0.384683 4.733634 -5.706517 Al -4.383176 1.828551 -5.706691 Al -4.583484 -1.088250 -4.103934 O 1.800444 4.311780 -4.915515 O -4.656872 0.376931 -4.915321 O -3.991054 -2.430372 -4.915615 O 3.989621 2.432354 -4.915066 Al -3.093293 -3.603545 -5.706654 Al -0.381273 -4.695331 -4.103647 Al 4.348169 -1.813826 -4.104100 Al 4.621170 1.097113 -5.706691 O 1.078375 -4.546793 -4.915125 O 3.546445 -3.042432 -4.915448 O 4.657556 -0.379755 -4.915778 O -1.797394 -4.312444 -4.915153 Al 2.471420 -4.055780 -5.706564 Al -2.666961 -0.633587 -13.400440 O -3.855000 -0.915791 -12.245983 O -1.607658 -1.873252 -13.810679 O -2.278172 0.950029 -13.810516 Al -4.282485 -1.017422 -10.622756 Al -0.221591 -2.732203 -13.400564 Al -1.426717 2.340695 -13.400350 O -4.658331 0.383169 -9.779354 O -3.988045 -2.437348 -9.779401 O -0.320063 -3.949397 -12.246188 O 1.284670 -2.107551 -13.810637 O -2.062329 3.383270 -12.245851 O 0.199495 2.460510 -13.810512 Al -0.355616 -4.387461 -10.622992 Al -3.111638 -3.626106 -8.979642 Al -4.410423 1.839020 -8.979509 Al -2.291006 3.758458 -10.622621 Al 1.785213 2.080392 -13.400428 Al 2.529905 -1.054824 -13.400396 O 2.401524 0.570728 -13.810592 O -1.803796 -4.311900 -9.779601 O -3.550533 3.039749 -9.779311 O -1.074985 4.548555 -9.779247 O 2.580486 3.007044 -12.246007 O 3.656802 -1.524690 -12.245771 O 1.085743 -4.546448 -9.779579 Al 0.386236 4.762660 -8.979429 Al 2.866717 3.340498 -10.622792 Al 4.062464 -1.693879 -10.622585 Al 2.486936 -4.080153 -8.979528 O 3.994131 2.428283 -9.779552 O 4.659090 -0.372208 -9.779171 O 3.543162 -3.047859 -9.779197 O 1.793923 4.316142 -9.779367 Al 4.649100 1.104744 -8.979567 O 0.415497 5.116086 -7.341247 O -3.342772 -3.894794 -7.341420 O -4.737660 1.976064 -7.341356 O 2.670964 -4.383262 -7.341339 O 4.994376 1.186243 -7.341414 O 2.615518 -4.288239 2.456188 O 4.886273 1.161729 2.456433 O 0.404645 5.005999 2.456318 O -3.271058 -3.812684 2.456547 O -4.636337 1.932016 2.456570 O -2.615409 4.288017 -2.456368 O 3.270407 3.812251 -2.456326 O 4.636610 -1.931912 -2.456582 O -0.404957 -5.005851 -2.456103 O -4.886378 -1.161964 -2.456413 Al -3.090885 -3.555217 0.809207 Al 2.425460 -4.036998 0.808983 Al 4.588871 1.059162 0.809162 Al 0.410358 4.691550 0.809030 Al -4.335592 1.840102 0.809274 Al -2.426024 4.036817 -0.809090 Al -4.589239 -1.059701 -0.809087 Al 3.089893 3.554400 -0.809096 Al 4.335379 -1.840499 -0.809347 Al -0.411197 -4.691889 -0.808740 O -1.840515 -4.290784 -0.030473 O 3.510981 -3.075244 -0.031363 O 4.009155 2.388986 -0.030475 O -4.648006 0.423235 -0.030026 O -1.033508 4.550984 -0.030617 O 1.839397 4.289762 0.030557 O -3.511899 3.074941 0.030692 O 4.648018 -0.424133 0.030715 O -4.010288 -2.389840 0.030625 O 1.032565 -4.550988 0.031029 Output coordinates: Al -4.480843 -1.455914 4.103208 O -4.669788 0.000000 4.912307 O -3.777938 -2.744832 4.912307 Al 0.000000 -4.711437 4.103208 Al -2.782958 -3.830413 5.712453 Al -4.502921 1.463088 5.712453 Al -2.769313 3.811632 4.103208 O -1.443044 -4.441232 4.912307 O -3.777938 2.744832 4.912307 O -1.443044 4.441232 4.912307 O 1.443044 -4.441232 4.912307 Al 0.000000 4.734651 5.712453 Al 2.769313 3.811632 4.103208 Al 4.480843 -1.455914 4.103208 Al 2.782958 -3.830413 5.712453 O 3.777938 2.744832 4.912307 O 4.669788 0.000000 4.912307 O 3.777938 -2.744832 4.912307 O 1.443044 4.441232 4.912307 Al 4.502921 1.463088 5.712453 Al -1.611044 2.217412 13.421030 O -2.327604 3.203673 12.264593 O 0.000000 2.468784 13.831388 O -2.347953 0.762896 13.831388 Al -2.587692 3.561652 10.642166 Al 1.611044 2.217412 13.421030 Al -2.606724 -0.846976 13.421030 O -3.787073 2.744281 9.800735 O -1.439696 4.449750 9.800735 O 2.327604 3.203673 12.264593 O 2.347953 0.762896 13.831388 O -3.766143 -1.223694 12.264593 O -1.451115 -1.997288 13.831388 Al 2.587692 3.561652 10.642166 Al 0.000000 4.766131 8.995282 Al -4.532860 1.472816 8.995282 Al -4.186973 -1.360430 10.642166 Al 0.000000 -2.740871 13.421030 Al 2.606724 -0.846976 13.421030 O 1.451115 -1.997288 13.831388 O 1.439696 4.449750 9.800735 O -4.676855 0.005816 9.800735 O -3.780237 -2.753691 9.800735 O 0.000000 -3.959957 12.264593 O 3.766143 -1.223694 12.264593 O 3.787073 2.744281 9.800735 Al -2.801462 -3.855881 8.995282 Al 0.000000 -4.402444 10.642166 Al 4.186973 -1.360430 10.642166 Al 4.532860 1.472816 8.995282 O 1.450759 -4.446156 9.800735 O 3.780237 -2.753691 9.800735 O 4.676855 0.005816 9.800735 O -1.450759 -4.446156 9.800735 Al 2.801462 -3.855881 8.995282 O -2.994109 -4.121037 7.351984 O 0.000000 5.093882 7.351984 O -4.844570 1.574096 7.351984 O 4.844570 1.574096 7.351984 O 2.994109 -4.121037 7.351984 Al 2.769313 -3.811632 -4.103208 O 3.777938 -2.744832 -4.912307 O 1.443044 -4.441232 -4.912307 Al -2.769313 -3.811632 -4.103208 Al 0.000000 -4.734651 -5.712453 Al 4.502921 -1.463088 -5.712453 Al 4.480843 1.455914 -4.103208 O -1.443044 -4.441232 -4.912307 O 4.669788 0.000000 -4.912307 O 3.777938 2.744832 -4.912307 O -3.777938 -2.744832 -4.912307 Al 2.782958 3.830413 -5.712453 Al 0.000000 4.711437 -4.103208 Al -4.480843 1.455914 -4.103208 Al -4.502921 -1.463088 -5.712453 O -1.443044 4.441232 -4.912307 O -3.777938 2.744832 -4.912307 O -4.669788 0.000000 -4.912307 O 1.443044 4.441232 -4.912307 Al -2.782958 3.830413 -5.712453 Al 2.606724 0.846976 -13.421030 O 3.766143 1.223694 -12.264593 O 1.451115 1.997288 -13.831388 O 2.347953 -0.762896 -13.831388 Al 4.186973 1.360430 -10.642166 Al 0.000000 2.740871 -13.421030 Al 1.611044 -2.217412 -13.421030 O 4.676855 -0.005816 -9.800735 O 3.780237 2.753691 -9.800735 O 0.000000 3.959957 -12.264593 O -1.451115 1.997288 -13.831388 O 2.327604 -3.203673 -12.264593 O 0.000000 -2.468784 -13.831388 Al 0.000000 4.402444 -10.642166 Al 2.801462 3.855881 -8.995282 Al 4.532860 -1.472816 -8.995282 Al 2.587692 -3.561652 -10.642166 Al -1.611044 -2.217412 -13.421030 Al -2.606724 0.846976 -13.421030 O -2.347953 -0.762896 -13.831388 O 1.450759 4.446156 -9.800735 O 3.787073 -2.744281 -9.800735 O 1.439696 -4.449750 -9.800735 O -2.327604 -3.203673 -12.264593 O -3.766143 1.223694 -12.264593 O -1.450759 4.446156 -9.800735 Al 0.000000 -4.766131 -8.995282 Al -2.587692 -3.561652 -10.642166 Al -4.186973 1.360430 -10.642166 Al -2.801462 3.855881 -8.995282 O -3.787073 -2.744281 -9.800735 O -4.676855 -0.005816 -9.800735 O -3.780237 2.753691 -9.800735 O -1.439696 -4.449750 -9.800735 Al -4.532860 -1.472816 -8.995282 O 0.000000 -5.093882 -7.351984 O 2.994109 4.121037 -7.351984 O 4.844570 -1.574096 -7.351984 O -2.994109 4.121037 -7.351984 O -4.844570 -1.574096 -7.351984 O -2.954333 4.066290 2.456237 O -4.780211 -1.553185 2.456237 O 0.000000 -5.026211 2.456237 O 2.954333 4.066290 2.456237 O 4.780211 -1.553185 2.456237 O 2.954333 -4.066290 -2.456237 O -2.954333 -4.066290 -2.456237 O -4.780211 1.553185 -2.456237 O 0.000000 5.026211 -2.456237 O 4.780211 1.553185 -2.456237 Al 2.769148 3.811405 0.809102 Al -2.769148 3.811405 0.809102 Al -4.480575 -1.455827 0.809102 Al 0.000000 -4.711155 0.809102 Al 4.480575 -1.455827 0.809102 Al 2.769148 -3.811405 -0.809102 Al 4.480575 1.455827 -0.809102 Al -2.769148 -3.811405 -0.809102 Al -4.480575 1.455827 -0.809102 Al 0.000000 4.711155 -0.809102 O 1.443324 4.442095 0.000000 O -3.778672 2.745366 0.000000 O -3.778672 -2.745366 0.000000 O 4.670695 0.000000 0.000000 O 1.443324 -4.442095 0.000000 O -1.443324 -4.442095 0.000000 O 3.778672 -2.745366 0.000000 O -4.670695 0.000000 0.000000 O 3.778672 2.745366 0.000000 O -1.443324 4.442095 0.000000 Al70O105 (D5h) Input keywords: opt HF/3-21G* iop(2/17=1) Input coordinates: Al -1.461423 -6.557849 4.483929 O -0.009452 -7.376036 4.664024 O -2.754134 -7.356483 3.775510 Al -4.716074 -6.557849 -0.004286 Al -3.837080 -8.162505 2.782654 Al 1.460739 -8.162505 4.509167 Al 3.812865 -6.557849 2.775506 O -4.438672 -7.376036 1.432273 O 2.739649 -7.356483 3.786033 O 4.432830 -7.376036 1.450252 O -4.441797 -7.356483 -1.452640 Al 4.739866 -8.162505 0.004164 Al 3.817903 -6.557849 -2.768572 Al -1.453271 -6.557849 -4.486577 Al -3.832184 -8.162505 -2.789392 O 2.749092 -7.376036 -3.767719 O 0.008952 -7.356483 -4.673291 O -2.733798 -7.376036 -3.778831 O 4.447330 -7.356483 -1.435612 Al 1.468660 -8.162505 -4.506593 Al 2.217596 -15.863185 1.610860 O 3.204983 -14.707007 2.326324 O 2.468646 -16.273445 -0.000272 O 0.763112 -16.273445 2.347738 Al 3.564630 -13.084644 2.583769 Al 2.217294 -15.863185 -1.611276 Al -0.846744 -15.863185 2.606843 O 2.749229 -12.240069 3.782356 O 4.451574 -12.244100 1.434192 O 3.202859 -14.707007 -2.329246 O 0.762595 -16.273445 -2.347906 O -1.222071 -14.707007 3.766993 O -1.997017 -16.273445 1.451254 Al 3.558842 -13.084644 -2.591736 Al 4.771979 -11.440843 -0.005591 Al 1.479939 -11.440843 4.536694 Al -1.355779 -13.084644 4.188593 Al -2.740913 -15.863185 0.000257 Al -0.847234 -15.863185 -2.606683 O -1.997336 -16.273445 -1.450814 O 4.446793 -12.240069 -1.445860 O 0.011615 -12.244100 4.676888 O -2.747676 -12.240069 3.783484 O -3.960264 -14.707007 0.001806 O -1.225507 -14.707007 -3.765877 O 2.739609 -12.244100 -3.790509 Al -3.857326 -11.440843 2.809422 Al -4.402548 -13.084644 0.004924 Al -1.365145 -13.084644 -4.185550 Al 1.469306 -11.440843 -4.540149 O -4.447386 -12.240069 -1.444034 O -2.758402 -12.244100 -3.776855 O -0.000960 -12.240069 -4.675947 O -4.444395 -12.244100 1.456284 Al -3.863898 -11.440843 -2.800376 O -4.131632 -9.799527 3.009474 O 5.111485 -9.799527 -0.006203 O 1.585435 -9.799527 4.859394 O 1.573636 -9.799527 -4.863228 O -4.138925 -9.799527 -2.999437 Al -4.715284 6.553665 0.003578 O -4.441242 7.363449 -1.438397 O -4.441523 7.358429 1.448590 Al -1.453700 6.553665 4.485608 Al -3.827932 8.161887 2.785103 Al -3.831686 8.161887 -2.779936 Al -1.460506 6.553665 -4.483396 O -2.740416 7.363449 3.779383 O -2.750197 7.358429 -3.776500 O -0.004422 7.363449 -4.668361 O 0.005185 7.358429 4.671778 Al 1.459820 8.161887 -4.503197 Al 3.812642 6.553665 -2.774470 Al 3.816848 6.553665 2.768680 Al 1.465894 8.161887 4.501224 O 4.438509 7.363449 -1.446809 O 4.444727 7.358429 1.438728 O 2.747572 7.363449 3.774184 O 2.741808 7.358429 -3.782595 Al 4.733904 8.161887 -0.003193 Al -0.847844 15.870185 -2.606758 O -1.225161 14.714734 -3.767059 O 0.762203 16.279826 -2.348192 O -1.997730 16.279826 -1.450529 Al -1.360861 13.092269 -4.187536 Al 2.217176 15.870185 -1.611880 Al -2.741172 15.870185 0.000815 O -2.752838 12.248705 -3.780376 O 0.005404 12.250247 -4.676471 O 3.204090 14.714734 -2.329283 O 2.468797 16.279826 -0.000733 O -3.961282 14.714734 0.001112 O -1.996868 16.279826 1.451716 Al 3.562054 13.092269 -2.588275 Al 1.472423 11.445104 -4.532321 Al -3.855490 11.445104 -2.800921 Al -4.403112 13.092269 0.000236 Al -0.846294 15.870185 2.607261 Al 2.218134 15.870185 1.610561 O 0.763598 16.279826 2.347739 O 2.744677 12.248705 -3.786305 O -4.445918 12.250247 -1.450249 O -4.446025 12.248705 1.449905 O -1.223045 14.714734 3.767746 O 3.205398 14.714734 2.327483 O 4.449258 12.250247 -1.439970 Al -3.855246 11.445104 2.801257 Al -1.360412 13.092269 4.187682 Al 3.562331 13.092269 2.587894 Al 4.765497 11.445104 -0.000207 O 0.005044 12.248705 4.676466 O 2.744389 12.250247 3.786521 O 4.449142 12.248705 1.440310 O -2.753133 12.250247 3.780168 Al 1.472817 11.445104 4.532193 O -4.118879 9.801500 2.994584 O 1.572071 9.801500 -4.843685 O -4.120822 9.801500 -2.991909 O 5.092415 9.801500 -0.001653 O 1.575215 9.801500 4.842664 O 4.082364 -4.913263 2.961531 O -1.555064 -4.913263 4.797723 O -5.043446 -4.913263 0.003625 O 4.078103 -4.913263 -2.967396 O -1.561958 -4.913263 -4.795482 O -5.037831 4.908048 0.003767 O -1.553193 4.908048 4.792426 O 4.077905 4.908048 2.958116 O 4.073477 4.908048 -2.964210 O -1.560358 4.908048 -4.790098 Al 1.440834 1.644044 -4.481698 Al 4.707590 1.644044 -0.014606 Al 1.468617 1.644044 4.472671 Al -3.799935 1.644044 2.778869 Al -3.817106 1.644044 -2.755235 Al -4.714124 3.262451 0.013449 Al -1.469535 3.262451 -4.479243 Al -1.443954 3.262451 4.487554 Al 3.821712 3.262451 2.760013 Al 3.805902 3.262451 -2.781773 O 2.723994 2.468609 -3.786581 O 4.443013 2.468609 1.420554 O 0.021939 2.468609 4.664532 O -2.759492 2.468609 -3.760790 O -4.429454 2.468609 1.462285 O -2.729984 2.439876 3.795083 O -4.452950 2.439876 -1.423624 O 2.765727 2.439876 3.769114 O -0.022091 2.439876 -4.674931 O 4.439297 2.439876 -1.465643 Al -4.715640 -3.268415 0.031118 Al -1.486808 -3.268415 -4.475224 Al -1.427617 -3.268415 4.494456 Al 3.833324 -3.268415 2.746608 Al 3.796742 -3.268415 -2.796959 O 5.018752 -0.003200 0.000000 O 1.550880 -0.003200 4.773117 O -4.060256 -0.003200 2.949949 O -4.060256 -0.003200 -2.949949 O 1.550880 -0.003200 -4.773117 Al 1.423585 -1.650493 -4.487479 Al -3.827934 -1.650493 -2.740618 Al 4.707758 -1.650493 -0.032797 Al -3.789379 -1.650493 2.793684 Al 1.485969 -1.650493 4.467209 O -4.459184 -2.433586 -1.399971 O -0.046512 -2.433586 -4.673551 O 4.430438 -2.433586 -1.488442 O 2.784673 -2.433586 3.753643 O -2.709415 -2.433586 3.808321 O 0.046611 -2.489421 4.664181 O -4.421496 -2.489421 1.485641 O 4.450303 -2.489421 1.396981 O 2.703827 -2.489421 -3.800799 O -2.779246 -2.489421 -3.746004 Output coordinates: Al -4.482051 -1.456307 6.558808 O -4.669695 0.000000 7.367908 O -3.777863 -2.744778 7.367908 Al 0.000000 -4.712707 6.558808 Al -2.782382 -3.829620 8.168115 Al -4.501988 1.462785 8.168115 Al -2.770060 3.812660 6.558808 O -1.443015 -4.441144 7.367908 O -3.777863 2.744778 7.367908 O -1.443015 4.441144 7.367908 O 1.443015 -4.441144 7.367908 Al 0.000000 4.733670 8.168115 Al 2.770060 3.812660 6.558808 Al 4.482051 -1.456307 6.558808 Al 2.782382 -3.829620 8.168115 O 3.777863 2.744778 7.367908 O 4.669695 0.000000 7.367908 O 3.777863 -2.744778 7.367908 O 1.443015 4.441144 7.367908 Al 4.501988 1.462785 8.168115 Al -1.611378 2.217871 15.875807 O -2.329009 3.205606 14.721208 O 0.000000 2.468394 16.285245 O -2.347583 0.762776 16.285245 Al -2.588468 3.562721 13.098538 Al 1.611378 2.217871 15.875807 Al -2.607264 -0.847151 15.875807 O -3.787190 2.744526 12.256808 O -1.439893 4.449937 12.256808 O 2.329009 3.205606 14.721208 O 2.347583 0.762776 16.285245 O -3.768416 -1.224433 14.721208 O -1.450886 -1.996973 16.285245 Al 2.588468 3.562721 13.098538 Al 0.000000 4.765356 11.451530 Al -4.532123 1.472576 11.451530 Al -4.188230 -1.360838 13.098538 Al 0.000000 -2.741440 15.875807 Al 2.607264 -0.847151 15.875807 O 1.450886 -1.996973 16.285245 O 1.439893 4.449937 12.256808 O -4.677093 0.005687 12.256808 O -3.780505 -2.753727 12.256808 O 0.000000 -3.962347 14.721208 O 3.768416 -1.224433 14.721208 O 3.787190 2.744526 12.256808 Al -2.801006 -3.855254 11.451530 Al 0.000000 -4.403765 13.098538 Al 4.188230 -1.360838 13.098538 Al 4.532123 1.472576 11.451530 O 1.450710 -4.446423 12.256808 O 3.780505 -2.753727 12.256808 O 4.677093 0.005687 12.256808 O -1.450710 -4.446423 12.256808 Al 2.801006 -3.855254 11.451530 O -2.992848 -4.119302 9.807868 O 0.000000 5.091738 9.807868 O -4.842530 1.573434 9.807868 O 4.842530 1.573434 9.807868 O 2.992848 -4.119302 9.807868 Al 0.000000 -4.712707 -6.558808 O 1.443015 -4.441144 -7.367908 O -1.443015 -4.441144 -7.367908 Al -4.482051 -1.456307 -6.558808 Al -2.782382 -3.829620 -8.168115 Al 2.782382 -3.829620 -8.168115 Al 4.482051 -1.456307 -6.558808 O -3.777863 -2.744778 -7.367908 O 3.777863 -2.744778 -7.367908 O 4.669695 0.000000 -7.367908 O -4.669695 0.000000 -7.367908 Al 4.501988 1.462785 -8.168115 Al 2.770060 3.812660 -6.558808 Al -2.770060 3.812660 -6.558808 Al -4.501988 1.462785 -8.168115 O 1.443015 4.441144 -7.367908 O -1.443015 4.441144 -7.367908 O -3.777863 2.744778 -7.367908 O 3.777863 2.744778 -7.367908 Al 0.000000 4.733670 -8.168115 Al 2.607264 -0.847151 -15.875807 O 3.768416 -1.224433 -14.721208 O 2.347583 0.762776 -16.285245 O 1.450886 -1.996973 -16.285245 Al 4.188230 -1.360838 -13.098538 Al 1.611378 2.217871 -15.875807 Al 0.000000 -2.741440 -15.875807 O 3.780505 -2.753727 -12.256808 O 4.677093 0.005687 -12.256808 O 2.329009 3.205606 -14.721208 O 0.000000 2.468394 -16.285245 O 0.000000 -3.962347 -14.721208 O -1.450886 -1.996973 -16.285245 Al 2.588468 3.562721 -13.098538 Al 4.532123 1.472576 -11.451530 Al 2.801006 -3.855254 -11.451530 Al 0.000000 -4.403765 -13.098538 Al -2.607264 -0.847151 -15.875807 Al -1.611378 2.217871 -15.875807 O -2.347583 0.762776 -16.285245 O 3.787190 2.744526 -12.256808 O 1.450710 -4.446423 -12.256808 O -1.450710 -4.446423 -12.256808 O -3.768416 -1.224433 -14.721208 O -2.329009 3.205606 -14.721208 O 1.439893 4.449937 -12.256808 Al -2.801006 -3.855254 -11.451530 Al -4.188230 -1.360838 -13.098538 Al -2.588468 3.562721 -13.098538 Al 0.000000 4.765356 -11.451530 O -4.677093 0.005687 -12.256808 O -3.787190 2.744526 -12.256808 O -1.439893 4.449937 -12.256808 O -3.780505 -2.753727 -12.256808 Al -4.532123 1.472576 -11.451530 O -2.992848 -4.119302 -9.807868 O 4.842530 1.573434 -9.807868 O 2.992848 -4.119302 -9.807868 O 0.000000 5.091738 -9.807868 O -4.842530 1.573434 -9.807868 O -2.957047 4.070027 4.912501 O -4.784603 -1.554612 4.912501 O 0.000000 -5.030829 4.912501 O 2.957047 4.070027 4.912501 O 4.784603 -1.554612 4.912501 O 0.000000 -5.030829 -4.912501 O -4.784603 -1.554612 -4.912501 O -2.957047 4.070027 -4.912501 O 2.957047 4.070027 -4.912501 O 4.784603 -1.554612 -4.912501 Al 4.478798 1.455250 -1.647139 Al 0.000000 4.709287 -1.647139 Al -4.478798 1.455250 -1.647139 Al -2.768049 -3.809893 -1.647139 Al 2.768049 -3.809893 -1.647139 Al 0.000000 -4.712007 -3.265952 Al 4.481385 -1.456090 -3.265952 Al -4.481385 -1.456090 -3.265952 Al -2.769648 3.812094 -3.265952 Al 2.769648 3.812094 -3.265952 O 3.778034 2.744814 -2.457216 O -1.442996 4.441318 -2.457216 O -4.669855 0.000072 -2.457216 O 3.777950 -2.744930 -2.457216 O -1.443133 -4.441274 -2.457216 O -3.777950 -2.744930 -2.457216 O 1.443133 -4.441274 -2.457216 O -3.778034 2.744814 -2.457216 O 4.669855 0.000072 -2.457216 O 1.442996 4.441318 -2.457216 Al 0.000000 -4.712007 3.265952 Al 4.481385 -1.456090 3.265952 Al -4.481385 -1.456090 3.265952 Al -2.769648 3.812094 3.265952 Al 2.769648 3.812094 3.265952 O 0.000000 5.023756 0.000000 O -4.777876 1.552426 0.000000 O -2.952890 -4.064304 0.000000 O 2.952890 -4.064304 0.000000 O 4.777876 1.552426 0.000000 Al 4.478798 1.455250 1.647139 Al 2.768049 -3.809893 1.647139 Al 0.000000 4.709287 1.647139 Al -2.768049 -3.809893 1.647139 Al -4.478798 1.455250 1.647139 O 1.443133 -4.441274 2.457216 O 4.669855 0.000072 2.457216 O 1.442996 4.441318 2.457216 O -3.778034 2.744814 2.457216 O -3.777950 -2.744930 2.457216 O -4.669855 0.000072 2.457216 O -1.443133 -4.441274 2.457216 O -1.442996 4.441318 2.457216 O 3.778034 2.744814 2.457216 O 3.777950 -2.744930 2.457216 Al80O120 (D5d) Input keywords: opt HF/3-21G* iop(2/17=1) Input coordinates: Al 4.585520 1.089432 10.393412 O 4.656316 -0.376983 11.202511 O 3.988959 2.430887 11.202511 Al 0.382110 4.696055 10.393412 Al 3.084863 3.593246 12.002657 Al 4.371883 -1.821825 12.002657 Al 2.454343 -4.022756 10.393412 O 1.798631 4.310239 11.202511 O 3.545795 -3.040861 11.202511 O 1.081576 -4.543235 11.202511 O -1.078037 4.543224 11.202511 Al -0.380445 -4.719203 12.002657 Al -3.066207 -3.575639 10.393412 Al -4.346917 1.812882 10.393412 Al -2.462887 4.042566 12.002657 O -3.985420 -2.430897 11.202511 O -4.652777 0.376973 11.202511 O -3.542255 3.040850 11.202511 O -1.795092 -4.310249 11.202511 Al -4.604565 -1.094810 12.002657 Al 1.428550 -2.340234 19.711234 O 2.063155 -3.381122 18.554797 O -0.197528 -2.460731 20.121592 O 2.280473 -0.949955 20.121592 Al 2.293494 -3.758929 16.932370 Al -1.783021 -2.080125 19.711234 Al 2.668360 0.633773 19.711234 O 3.554945 -3.041049 16.090938 O 1.077552 -4.551455 16.090938 O -2.576861 -3.005321 18.554797 O -2.400106 -0.570868 20.121592 O 3.854406 0.915666 18.554797 O 1.609384 1.873620 20.121592 Al -2.864998 -3.341136 16.932370 Al -0.382986 -4.750581 15.285486 Al 4.400940 -1.833938 15.285486 Al 4.284901 1.017983 16.932370 Al 0.223032 2.731921 19.711234 Al -2.528072 1.054639 19.711234 O -1.283374 2.107908 20.121592 O -1.792443 -4.319010 16.090938 O 4.662891 -0.383351 16.090938 O 3.991966 2.439532 16.090938 O 0.321445 3.947028 18.554797 O -3.653296 1.523725 18.554797 O -3.994481 -2.429610 16.090938 Al 3.105362 3.617138 15.285486 Al 0.357166 4.388070 16.932370 Al -4.061714 1.693987 16.932370 Al -4.635192 -1.102089 15.285486 O -1.085329 4.548755 16.090938 O -3.543832 3.049866 16.090938 O -4.660290 0.371747 16.090938 O 1.806719 4.314524 16.090938 Al -2.479275 4.069445 15.285486 O 3.318785 3.865876 13.642188 O -0.409444 -5.077262 13.642188 O 4.703456 -1.960051 13.642188 O -4.954060 -1.177876 13.642188 O -2.649888 4.349287 13.642188 Al -2.451416 4.022600 -7.513005 O -3.542868 3.040705 -8.322104 O -1.078649 4.543079 -8.322104 Al 3.069134 3.575483 -7.513005 Al 0.383371 4.719047 -9.122249 Al -4.368956 1.821669 -9.122249 Al -4.582593 -1.089588 -7.513005 O 1.798019 4.310094 -8.322104 O -4.653390 0.376827 -8.322104 O -3.986032 -2.431043 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-4.314680 -13.210531 O -3.552019 3.040893 -13.210531 O -1.074625 4.551299 -13.210531 O 2.579788 3.005165 -15.674389 O 3.656223 -1.523881 -15.674389 O 1.088256 -4.548911 -13.210531 Al 0.385913 4.750425 -12.405078 Al 2.867925 3.340980 -14.051962 Al 4.064641 -1.694143 -14.051962 Al 2.482202 -4.069601 -12.405078 O 3.997408 2.429455 -13.210531 O 4.663217 -0.371903 -13.210531 O 3.546759 -3.050022 -13.210531 O 1.795370 4.318854 -13.210531 Al 4.638119 1.101934 -12.405078 O 0.412371 5.077106 -10.761780 O -3.315859 -3.866032 -10.761780 O -4.700529 1.959896 -10.761780 O 2.652815 -4.349443 -10.761780 O 4.956987 1.177720 -10.761780 O 2.618201 -4.291518 8.746441 O 4.891763 1.162218 8.746441 O 0.407521 5.009802 8.746441 O -3.271180 -3.814529 8.746441 O -4.637456 1.934003 8.746441 O -2.615274 4.291363 -5.866033 O 3.274107 3.814373 -5.866033 O 4.638867 -1.936471 -5.867557 O -0.404594 -5.009957 -5.866033 O -4.888836 -1.162374 -5.866033 Al -3.066023 -3.575425 7.099306 Al 2.450094 -4.024080 7.096914 Al 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O -3.599067 3.072141 1.474472 O 1.813828 4.369997 1.475714 O 4.716765 -0.376931 1.473437 Output coordinates: Al -2.770125 3.812750 9.015448 O -1.442876 4.441396 9.824007 O -3.778146 2.744723 9.824007 Al -4.482156 -1.456341 9.015448 Al -4.501387 1.462589 10.624944 Al 0.000000 4.733038 10.624944 Al 2.770125 3.812750 9.015448 O -4.669892 0.000211 9.824007 O 1.442876 4.441396 9.824007 O 3.778146 2.744723 9.824007 O -3.777898 -2.745064 9.824007 Al 4.501387 1.462589 10.624944 Al 4.482156 -1.456341 9.015448 Al 0.000000 -4.712818 9.015448 Al -2.782010 -3.829108 10.624944 O 3.777898 -2.745064 9.824007 O 1.443276 -4.441266 9.824007 O -1.443276 -4.441266 9.824007 O 4.669892 0.000211 9.824007 Al 2.782010 -3.829108 10.624944 Al 1.611243 2.217685 18.333981 O 2.328424 3.204800 17.178595 O 2.347764 0.762835 18.743743 O 0.000000 2.468585 18.743743 Al 2.588236 3.562401 15.556128 Al 2.607045 -0.847080 18.333981 Al -1.611243 2.217685 18.333981 O 1.439927 4.449657 14.714109 O 3.786914 2.744472 14.714109 O 3.767468 -1.224125 17.178595 O 1.450998 -1.997127 18.743743 O -2.328424 3.204800 17.178595 O -2.347764 0.762835 18.743743 Al 4.187854 -1.360716 15.556128 Al 4.531515 1.472378 13.908770 Al 0.000000 4.764717 13.908770 Al -2.588236 3.562401 15.556128 Al -2.607045 -0.847080 18.333981 Al 0.000000 -2.741210 18.333981 O -1.450998 -1.997127 18.743743 O 4.676838 0.005568 14.714109 O -1.439927 4.449657 14.714109 O -3.786914 2.744472 14.714109 O -3.767468 -1.224125 17.178595 O 0.000000 -3.961351 17.178595 O 3.780369 -2.753480 14.714109 Al -4.531515 1.472378 13.908770 Al -4.187854 -1.360716 15.556128 Al 0.000000 -4.403370 15.556128 Al 2.800630 -3.854737 13.908770 O -3.780369 -2.753480 14.714109 O -1.450517 -4.446216 14.714109 O 1.450517 -4.446216 14.714109 O -4.676838 0.005568 14.714109 Al -2.800630 -3.854737 13.908770 O -4.840870 1.572894 12.264905 O 4.840870 1.572894 12.264905 O 0.000000 5.089992 12.264905 O 2.991822 -4.117890 12.264905 O -2.991822 -4.117890 12.264905 Al -2.770125 -3.812750 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-0.809947 Al 2.768097 3.809959 -0.809947 Al -2.768097 3.809959 -0.809947 O 1.442934 4.440895 0.000000 O -3.777651 2.744624 0.000000 O -3.777651 -2.744624 0.000000 O 1.442934 -4.440895 0.000000 O 4.669433 0.000000 0.000000 O 3.777651 2.744624 0.000000 O 3.777651 -2.744624 0.000000 O -1.442934 -4.440895 0.000000 O -4.669433 0.000000 0.000000 O -1.442934 4.440895 0.000000