GENERAL INFO
| Title: | /Ru(tda)_edp2/building_blocks/graphene_for_oligomer graphene_for_oligomer |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97309 |
| Program: | AMS 2021.101 |
| Author: | Nicaso, Marco |
| Formula: | C550H110 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | D(2H) |
ATOM INFO
Atomic coordinates [Å] (optimized)
| 660 | |||
|---|---|---|---|
| /Ru(tda)_edp2/building_blocks/graphene_for_oligomer graphene_for_oligomer | |||
| C | 0.000000 | 1.225280 | 52.064225 |
| H | 0.000000 | -7.086066 | 50.204263 |
| C | -0.000000 | 2.459325 | 45.638450 |
| C | -0.000000 | -0.000000 | 27.091059 |
| C | 0.000000 | -6.123470 | 43.469123 |
| H | 0.000000 | 4.881940 | 53.876793 |
| C | 0.000000 | -1.230627 | 34.934107 |
| H | 0.000000 | -7.084153 | 48.274835 |
| H | 0.000000 | -7.082909 | 39.695008 |
| H | -0.000000 | -7.082853 | 37.301661 |
| H | -0.000000 | -7.082546 | 41.586122 |
| C | -0.000000 | -2.457609 | 49.920750 |
| H | -0.000000 | -7.085737 | 31.134282 |
| H | -0.000000 | 7.082338 | 28.741116 |
| C | 0.000000 | 3.692652 | 26.378205 |
| C | 0.000000 | -6.119749 | 50.703165 |
| C | -0.000000 | 4.931749 | 49.952246 |
| H | -0.000000 | -7.085053 | 24.470968 |
| C | 0.000000 | 1.233660 | 47.778994 |
| C | 0.000000 | -4.899911 | 52.785594 |
| C | 0.000000 | -4.923935 | 44.206430 |
| C | -0.000000 | -2.458128 | 44.212054 |
| C | -0.000000 | -6.123153 | 42.097160 |
| H | -0.000000 | -7.084835 | 26.859223 |
| C | 0.000000 | 1.230520 | 37.785760 |
| C | -0.000000 | -0.000000 | 44.210165 |
| C | -0.000000 | -2.457482 | 24.237152 |
| C | 0.000000 | -4.922663 | 32.797782 |
| C | 0.000000 | -2.457592 | 32.791682 |
| H | 0.000000 | -7.084623 | 45.877858 |
| C | -0.000000 | -1.230101 | 29.228562 |
| C | -0.000000 | -6.125849 | 30.624418 |
| C | -0.000000 | -0.000000 | 45.635776 |
| H | -0.000000 | 7.084623 | 45.877858 |
| C | 0.000000 | 1.230101 | 29.228562 |
| C | -0.000000 | 6.123470 | 43.469123 |
| H | -0.000000 | 7.084153 | 48.274835 |
| C | -0.000000 | 4.899911 | 52.785594 |
| C | -0.000000 | 1.231152 | 42.067358 |
| C | 0.000000 | 2.445170 | 52.753346 |
| C | -0.000000 | -6.125285 | 26.349237 |
| C | 0.000000 | 6.125344 | 33.533547 |
| H | 0.000000 | -7.085529 | 35.413736 |
| C | -0.000000 | -3.693171 | 42.068904 |
| C | -0.000000 | 3.693018 | 30.655036 |
| C | -0.000000 | 4.922040 | 24.244604 |
| C | 0.000000 | 1.230487 | 33.505912 |
| C | -0.000000 | 3.698481 | 47.786242 |
| H | 0.000000 | -7.082338 | 28.741116 |
| C | 0.000000 | 2.457099 | 39.928953 |
| C | -0.000000 | -6.125344 | 33.533547 |
| C | 0.000000 | -1.231152 | 42.067358 |
| C | 0.000000 | 3.692686 | 24.951524 |
| C | 0.000000 | 3.693199 | 33.505783 |
| C | -0.000000 | 0.000000 | 48.486915 |
| C | 0.000000 | -2.459325 | 45.638450 |
| C | 0.000000 | -1.230691 | 50.620992 |
| C | -0.000000 | -6.099789 | 52.100425 |
| C | -0.000000 | -1.230627 | 39.215133 |
| C | -0.000000 | 1.230691 | 50.620992 |
| C | -0.000000 | -0.000000 | 32.793410 |
| C | -0.000000 | -3.692160 | 29.228069 |
| C | -0.000000 | 2.457381 | 27.092444 |
| C | 0.000000 | 3.673596 | 52.078235 |
| H | -0.000000 | 2.438503 | 53.845178 |
| C | 0.000000 | -4.931749 | 49.952246 |
| C | 0.000000 | -6.124277 | 46.387428 |
| C | -0.000000 | 1.230363 | 30.655665 |
| C | 0.000000 | -4.921288 | 28.520580 |
| C | 0.000000 | -6.125396 | 24.980719 |
| C | 0.000000 | -2.457684 | 35.648105 |
| C | -0.000000 | 4.923935 | 44.206430 |
| C | -0.000000 | 6.125396 | 24.980719 |
| H | 0.000000 | -2.438503 | 53.845178 |
| C | 0.000000 | 6.124574 | 47.762721 |
| C | 0.000000 | 2.457482 | 24.237152 |
| C | -0.000000 | -1.230520 | 37.785760 |
| C | -0.000000 | -4.928688 | 48.500014 |
| C | -0.000000 | 4.923095 | 31.361430 |
| C | 0.000000 | 4.928688 | 48.500014 |
| C | -0.000000 | -1.233660 | 47.778994 |
| C | 0.000000 | -3.690191 | 50.640532 |
| C | 0.000000 | 2.457609 | 49.920750 |
| C | -0.000000 | -2.457099 | 39.928953 |
| C | -0.000000 | -3.692652 | 26.378205 |
| H | 0.000000 | 7.084835 | 26.859223 |
| C | 0.000000 | 3.694181 | 43.497689 |
| H | 0.000000 | 7.085053 | 24.470968 |
| C | -0.000000 | 4.922663 | 32.797782 |
| C | 0.000000 | -2.457381 | 27.092444 |
| C | -0.000000 | 6.124721 | 29.255270 |
| C | 0.000000 | 3.693171 | 42.068904 |
| C | -0.000000 | 0.000000 | 39.928302 |
| C | 0.000000 | 6.125285 | 26.349237 |
| C | -0.000000 | -4.922218 | 39.921355 |
| H | -0.000000 | 0.000000 | 53.837982 |
| C | -0.000000 | 3.690191 | 50.640532 |
| C | -0.000000 | -1.231884 | 43.498173 |
| C | 0.000000 | 6.125849 | 30.624418 |
| H | -0.000000 | -7.083338 | 33.020032 |
| C | 0.000000 | 2.458128 | 44.212054 |
| C | -0.000000 | -1.230044 | 24.951535 |
| C | -0.000000 | 1.230627 | 34.934107 |
| H | -0.000000 | -4.881940 | 53.876793 |
| C | 0.000000 | -6.123538 | 39.184350 |
| C | -0.000000 | -0.000000 | 28.516234 |
| C | 0.000000 | 6.124003 | 37.813764 |
| C | 0.000000 | -3.698481 | 47.786242 |
| C | 0.000000 | -4.921946 | 27.085112 |
| C | 0.000000 | 4.922218 | 39.921355 |
| C | -0.000000 | 4.921946 | 27.085112 |
| C | -0.000000 | -1.230069 | 26.378130 |
| C | -0.000000 | -3.692686 | 24.951524 |
| C | 0.000000 | -4.922040 | 24.244604 |
| C | 0.000000 | 4.923276 | 35.640102 |
| C | 0.000000 | 1.230627 | 39.215133 |
| C | 0.000000 | -1.230363 | 30.655665 |
| C | 0.000000 | 1.232647 | 46.347395 |
| C | 0.000000 | 2.457192 | 41.353616 |
| C | 0.000000 | 2.457051 | 28.514147 |
| H | -0.000000 | 7.086066 | 50.204263 |
| C | 0.000000 | 1.231884 | 43.498173 |
| C | -0.000000 | -1.230487 | 33.505912 |
| C | -0.000000 | -3.673596 | 52.078235 |
| C | -0.000000 | -0.000000 | 31.368170 |
| C | -0.000000 | 3.693422 | 34.933326 |
| C | -0.000000 | 0.000000 | 24.238597 |
| C | 0.000000 | -3.693018 | 30.655036 |
| C | -0.000000 | 6.123538 | 39.184350 |
| C | -0.000000 | 6.125829 | 34.903405 |
| C | 0.000000 | -4.922355 | 37.077473 |
| C | -0.000000 | 4.922444 | 41.360461 |
| H | -0.000000 | -7.083113 | 43.979861 |
| C | 0.000000 | 3.692869 | 37.785751 |
| H | -0.000000 | 7.042683 | 52.649560 |
| C | -0.000000 | 1.229969 | -0.713068 |
| H | 0.000000 | -7.042683 | 52.649560 |
| C | -0.000000 | -6.124574 | 47.762721 |
| C | -0.000000 | -3.694181 | 43.497689 |
| C | 0.000000 | -3.693939 | 13.546247 |
| C | -0.000000 | -2.457704 | 31.369506 |
| C | -0.000000 | 4.925924 | 45.648760 |
| C | -0.000000 | 4.921288 | 28.520580 |
| C | 0.000000 | 4.923396 | 11.410891 |
| C | 0.000000 | -4.922444 | 41.360461 |
| C | -0.000000 | 3.696416 | 46.356246 |
| C | -0.000000 | 0.000000 | 11.406586 |
| C | -0.000000 | -3.693751 | 7.840842 |
| C | -0.000000 | 2.457684 | 35.648105 |
| C | 0.000000 | 1.230069 | 26.378130 |
| H | 0.000000 | 7.082853 | 37.301661 |
| C | 0.000000 | 2.458253 | 48.491799 |
| C | -0.000000 | -0.000000 | 35.646956 |
| C | -0.000000 | 3.692724 | 39.213832 |
| H | -0.000000 | 7.082909 | 39.695008 |
| C | -0.000000 | 6.124277 | 46.387428 |
| C | -0.000000 | -2.457051 | 28.514147 |
| H | -0.000000 | 7.085529 | 35.413736 |
| C | -0.000000 | 2.457213 | 37.071431 |
| H | 0.000000 | 7.083338 | 33.020032 |
| C | 0.000000 | -6.124721 | 29.255270 |
| C | 0.000000 | -4.923095 | 31.361430 |
| C | -0.000000 | -4.923276 | 35.640102 |
| C | -0.000000 | -2.458253 | 48.491799 |
| C | -0.000000 | 6.119749 | 50.703165 |
| H | 0.000000 | 7.082546 | 41.586122 |
| C | -0.000000 | -0.000000 | 41.354579 |
| C | 0.000000 | 6.123153 | 42.097160 |
| C | 0.000000 | 6.099789 | 52.100425 |
| C | -0.000000 | -1.232647 | 46.347395 |
| C | -0.000000 | -6.124003 | 37.813764 |
| C | -0.000000 | -0.000000 | 49.912007 |
| C | 0.000000 | -3.696416 | 46.356246 |
| C | 0.000000 | -4.925924 | 45.648760 |
| C | 0.000000 | 3.692160 | 29.228069 |
| C | 0.000000 | -6.125829 | 34.903405 |
| C | -0.000000 | -1.225280 | 52.064225 |
| C | 0.000000 | -3.693422 | 34.933326 |
| C | 0.000000 | -2.457213 | 37.071431 |
| C | -0.000000 | -3.692869 | 37.785751 |
| C | -0.000000 | 0.000000 | 52.746145 |
| C | -0.000000 | -2.457192 | 41.353616 |
| C | 0.000000 | 1.230044 | 24.951535 |
| C | 0.000000 | -3.692724 | 39.213832 |
| C | -0.000000 | 4.922355 | 37.077473 |
| C | -0.000000 | -3.693199 | 33.505783 |
| H | 0.000000 | 7.083113 | 43.979861 |
| H | 0.000000 | 7.085737 | 31.134282 |
| C | 0.000000 | 2.457704 | 31.369506 |
| C | -0.000000 | -2.445170 | 52.753346 |
| C | -0.000000 | 2.457592 | 32.791682 |
| C | -0.000000 | 0.000000 | 37.072872 |
| C | -0.000000 | -2.457532 | 2.849116 |
| H | 0.000000 | 7.086984 | 9.748480 |
| C | -0.000000 | 2.458140 | 19.959819 |
| C | 0.000000 | 0.000000 | 1.426193 |
| C | -0.000000 | -6.126413 | 17.796035 |
| C | 0.000000 | 2.458329 | 7.126592 |
| C | 0.000000 | -1.230497 | 9.268462 |
| H | 0.000000 | -7.082595 | 22.588949 |
| H | 0.000000 | -7.085020 | 14.029025 |
| H | 0.000000 | -7.085095 | 11.636129 |
| H | 0.000000 | -7.086890 | 15.916634 |
| C | -0.000000 | 2.458523 | 11.404603 |
| H | 0.000000 | -7.086744 | 5.469064 |
| H | 0.000000 | 7.083040 | 3.076251 |
| C | -0.000000 | 3.692911 | 0.713433 |
| H | -0.000000 | 7.084408 | 7.355288 |
| C | -0.000000 | -6.125569 | 3.590682 |
| H | -0.000000 | -7.085518 | -1.194010 |
| C | 0.000000 | 1.230052 | 22.100841 |
| C | -0.000000 | -4.923479 | 5.697154 |
| C | 0.000000 | -4.922971 | 18.532395 |
| C | 0.000000 | -2.458183 | 18.538274 |
| C | -0.000000 | -6.127286 | 16.427060 |
| H | 0.000000 | -7.085518 | 1.194010 |
| C | -0.000000 | 1.230358 | 12.119206 |
| C | -0.000000 | 0.000000 | 18.536068 |
| C | -0.000000 | -2.457801 | -1.427910 |
| C | -0.000000 | -4.923068 | 7.132497 |
| C | -0.000000 | -2.458329 | 7.126592 |
| H | -0.000000 | -7.086472 | 20.195992 |
| C | 0.000000 | -1.229988 | 3.564225 |
| C | -0.000000 | -6.126853 | 4.959232 |
| C | -0.000000 | -0.000000 | 19.961477 |
| H | 0.000000 | 7.086472 | 20.195992 |
| C | -0.000000 | 1.229988 | 3.564225 |
| C | 0.000000 | 6.126413 | 17.796035 |
| H | -0.000000 | 7.082595 | 22.588949 |
| C | 0.000000 | -4.923994 | 9.975541 |
| C | 0.000000 | 1.230514 | 16.396434 |
| C | -0.000000 | -2.457263 | 22.815619 |
| C | -0.000000 | -6.125964 | 0.684063 |
| C | 0.000000 | 6.126640 | 7.869091 |
| H | -0.000000 | -7.086984 | 9.748480 |
| C | -0.000000 | -3.694082 | 16.396532 |
| C | 0.000000 | 3.693409 | 4.990443 |
| C | -0.000000 | 4.922200 | -1.420566 |
| C | 0.000000 | 1.230349 | 7.841667 |
| C | -0.000000 | 3.692332 | 22.101683 |
| H | -0.000000 | -7.083040 | 3.076251 |
| C | -0.000000 | 2.458489 | 14.260354 |
| C | -0.000000 | -6.126640 | 7.869091 |
| C | -0.000000 | -1.230514 | 16.396434 |
| C | 0.000000 | 3.692911 | -0.713433 |
| C | 0.000000 | 3.693751 | 7.840842 |
| C | -0.000000 | 0.000000 | 22.813335 |
| C | 0.000000 | -2.458140 | 19.959819 |
| C | 0.000000 | -3.694142 | 9.268483 |
| H | -0.000000 | 7.086890 | 15.916634 |
| C | -0.000000 | -1.230367 | 13.545774 |
| C | -0.000000 | -0.000000 | 15.683808 |
| C | -0.000000 | 0.000000 | 7.128911 |
| C | 0.000000 | -3.692498 | 3.563207 |
| C | -0.000000 | 2.457801 | 1.427910 |
| C | 0.000000 | 6.127286 | 16.427060 |
| H | -0.000000 | 7.084158 | 18.309894 |
| C | 0.000000 | -2.458523 | 11.404603 |
| C | -0.000000 | -6.126510 | 20.705681 |
| C | 0.000000 | 1.230220 | 4.990634 |
| C | 0.000000 | -4.921533 | 2.855391 |
| C | 0.000000 | -6.125964 | -0.684063 |
| C | -0.000000 | -2.458727 | 9.983182 |
| C | -0.000000 | 4.922971 | 18.532395 |
| C | -0.000000 | 6.125964 | -0.684063 |
| C | -0.000000 | 2.458329 | 5.705234 |
| C | -0.000000 | 6.125136 | 22.074477 |
| C | 0.000000 | 2.457801 | -1.427910 |
| C | 0.000000 | -1.230358 | 12.119206 |
| C | 0.000000 | -4.921364 | 22.809359 |
| C | 0.000000 | 4.923479 | 5.697154 |
| C | -0.000000 | 4.921364 | 22.809359 |
| C | -0.000000 | -1.230052 | 22.100841 |
| C | 0.000000 | -1.230264 | 20.674145 |
| C | 0.000000 | -6.126479 | 12.148126 |
| C | 0.000000 | -2.458489 | 14.260354 |
| C | 0.000000 | -3.692911 | 0.713433 |
| H | -0.000000 | 7.085518 | 1.194010 |
| C | -0.000000 | 3.693666 | 17.824118 |
| H | 0.000000 | 7.085518 | -1.194010 |
| C | 0.000000 | 4.923068 | 7.132497 |
| C | 0.000000 | -2.457801 | 1.427910 |
| C | 0.000000 | 6.125569 | 3.590682 |
| C | 0.000000 | 3.694082 | 16.396532 |
| C | -0.000000 | 0.000000 | 14.258393 |
| C | 0.000000 | 6.125964 | 0.684063 |
| C | 0.000000 | -4.923363 | 14.254105 |
| H | -0.000000 | 7.086744 | 5.469064 |
| C | -0.000000 | -3.693951 | 12.118754 |
| C | -0.000000 | -1.230385 | 17.823369 |
| C | 0.000000 | 6.126853 | 4.959232 |
| H | 0.000000 | -7.084408 | 7.355288 |
| C | -0.000000 | 2.458183 | 18.538274 |
| C | 0.000000 | -1.229969 | -0.713068 |
| C | -0.000000 | 1.230497 | 9.268462 |
| C | -0.000000 | -3.693271 | 20.674561 |
| C | -0.000000 | -6.126439 | 13.516950 |
| C | 0.000000 | -0.000000 | 2.851612 |
| C | -0.000000 | 6.126479 | 12.148126 |
| C | 0.000000 | -3.692332 | 22.101683 |
| C | -0.000000 | -4.922200 | 1.420566 |
| C | -0.000000 | 4.923363 | 14.254105 |
| C | 0.000000 | 4.922200 | 1.420566 |
| C | -0.000000 | -1.229969 | 0.713068 |
| C | -0.000000 | -3.692911 | -0.713433 |
| C | 0.000000 | -4.922200 | -1.420566 |
| C | -0.000000 | 4.923994 | 9.975541 |
| C | 0.000000 | 1.230367 | 13.545774 |
| C | -0.000000 | -1.230220 | 4.990634 |
| C | -0.000000 | 1.230264 | 20.674145 |
| C | 0.000000 | 2.458652 | 15.681835 |
| C | 0.000000 | 2.457532 | 2.849116 |
| C | 0.000000 | -4.923388 | 19.967978 |
| C | 0.000000 | 1.230385 | 17.823369 |
| C | -0.000000 | -1.230349 | 7.841667 |
| C | -0.000000 | 3.692498 | 3.563207 |
| C | 0.000000 | -0.000000 | 5.703415 |
| C | -0.000000 | 3.694142 | 9.268483 |
| C | 0.000000 | 0.000000 | -1.426193 |
| C | -0.000000 | -3.693409 | 4.990443 |
| C | 0.000000 | 6.126439 | 13.516950 |
| C | 0.000000 | 6.127431 | 9.237948 |
| C | -0.000000 | -4.923396 | 11.410891 |
| C | 0.000000 | 4.923966 | 15.689532 |
| H | 0.000000 | -7.084158 | 18.309894 |
| C | 0.000000 | 3.693951 | 12.118754 |
| C | -0.000000 | -6.127431 | 9.237948 |
| C | 0.000000 | -0.000000 | -41.354579 |
| C | -0.000000 | -2.458652 | 15.681835 |
| C | 0.000000 | -6.125136 | 22.074477 |
| C | 0.000000 | -3.693666 | 17.824118 |
| C | -0.000000 | 3.692869 | -37.785751 |
| C | 0.000000 | -2.458329 | 5.705234 |
| C | -0.000000 | 4.923388 | 19.967978 |
| C | -0.000000 | 4.921533 | 2.855391 |
| H | -0.000000 | 7.082853 | -37.301661 |
| C | -0.000000 | -4.923966 | 15.689532 |
| C | 0.000000 | 3.693271 | 20.674561 |
| C | -0.000000 | 2.457051 | -28.514147 |
| C | -0.000000 | 6.125849 | -30.624418 |
| C | 0.000000 | 2.458727 | 9.983182 |
| C | 0.000000 | 1.229969 | 0.713068 |
| H | -0.000000 | 7.085095 | 11.636129 |
| C | 0.000000 | 2.457263 | 22.815619 |
| C | -0.000000 | -0.000000 | 9.981143 |
| C | -0.000000 | 3.693939 | 13.546247 |
| H | -0.000000 | 7.085020 | 14.029025 |
| C | 0.000000 | 6.126510 | 20.705681 |
| C | -0.000000 | -4.923095 | -31.361430 |
| C | -0.000000 | 1.230487 | -33.505912 |
| C | 0.000000 | 2.458329 | -5.705234 |
| C | 0.000000 | 0.000000 | -24.238597 |
| C | 0.000000 | -6.126640 | -7.869091 |
| H | -0.000000 | 4.881940 | -53.876793 |
| C | 0.000000 | -1.230514 | -16.396434 |
| H | 0.000000 | -7.083040 | -3.076251 |
| H | -0.000000 | -7.085095 | -11.636129 |
| H | -0.000000 | -7.085020 | -14.029025 |
| H | 0.000000 | -7.086984 | -9.748480 |
| C | 0.000000 | -1.231884 | -43.498173 |
| H | 0.000000 | -7.086472 | -20.195992 |
| H | 0.000000 | 7.082595 | -22.588949 |
| C | -0.000000 | 3.692686 | -24.951524 |
| C | 0.000000 | 3.698481 | -47.786242 |
| C | 0.000000 | -0.000000 | -45.635776 |
| H | 0.000000 | -7.084835 | -26.859223 |
| C | 0.000000 | 1.229988 | -3.564225 |
| C | -0.000000 | 3.693171 | -42.068904 |
| C | 0.000000 | -4.923068 | -7.132497 |
| C | 0.000000 | -2.458329 | -7.126592 |
| C | 0.000000 | -6.127431 | -9.237948 |
| H | 0.000000 | -7.085053 | -24.470968 |
| C | -0.000000 | 1.230367 | -13.545774 |
| C | 0.000000 | -0.000000 | -7.128911 |
| C | -0.000000 | -2.457381 | -27.092444 |
| C | -0.000000 | -4.922971 | -18.532395 |
| C | -0.000000 | -2.458183 | -18.538274 |
| H | -0.000000 | -7.086744 | -5.469064 |
| C | 0.000000 | -1.230052 | -22.100841 |
| C | 0.000000 | -6.126510 | -20.705681 |
| C | 0.000000 | 0.000000 | -5.703415 |
| H | 0.000000 | 7.086744 | -5.469064 |
| C | -0.000000 | 1.230052 | -22.100841 |
| C | -0.000000 | 6.126640 | -7.869091 |
| H | -0.000000 | 7.083040 | -3.076251 |
| C | 0.000000 | -0.000000 | -52.746145 |
| C | 0.000000 | 1.230497 | -9.268462 |
| C | -0.000000 | -3.696416 | -46.356246 |
| C | -0.000000 | -6.125396 | -24.980719 |
| C | -0.000000 | 6.126413 | -17.796035 |
| H | -0.000000 | -7.086890 | -15.916634 |
| C | -0.000000 | -3.694142 | -9.268483 |
| C | -0.000000 | 3.693271 | -20.674561 |
| C | 0.000000 | 4.921946 | -27.085112 |
| C | -0.000000 | 1.230385 | -17.823369 |
| C | 0.000000 | 3.692498 | -3.563207 |
| H | -0.000000 | -7.082595 | -22.588949 |
| C | 0.000000 | 2.458523 | -11.404603 |
| C | 0.000000 | -6.126413 | -17.796035 |
| C | -0.000000 | -1.230497 | -9.268462 |
| C | -0.000000 | 3.692652 | -26.378205 |
| C | 0.000000 | 3.693666 | -17.824118 |
| C | 0.000000 | 0.000000 | -2.851612 |
| C | -0.000000 | -2.458329 | -5.705234 |
| C | -0.000000 | 6.124003 | -37.813764 |
| C | -0.000000 | 6.123153 | -42.097160 |
| C | -0.000000 | -1.230358 | -12.119206 |
| C | 0.000000 | -4.922218 | -39.921355 |
| C | 0.000000 | 0.000000 | -18.536068 |
| C | -0.000000 | -3.692332 | -22.101683 |
| C | -0.000000 | 2.457482 | -24.237152 |
| C | -0.000000 | 4.923276 | -35.640102 |
| H | 0.000000 | -4.881940 | -53.876793 |
| H | 0.000000 | -7.083338 | -33.020032 |
| C | 0.000000 | -6.126853 | -4.959232 |
| C | 0.000000 | 1.230264 | -20.674145 |
| C | -0.000000 | -4.921364 | -22.809359 |
| C | 0.000000 | -6.125285 | -26.349237 |
| C | 0.000000 | -2.458652 | -15.681835 |
| C | -0.000000 | 4.923068 | -7.132497 |
| C | -0.000000 | 6.125285 | -26.349237 |
| C | -0.000000 | 2.457192 | -41.353616 |
| C | -0.000000 | 6.125569 | -3.590682 |
| C | 0.000000 | 2.457381 | -27.092444 |
| C | 0.000000 | -1.230367 | -13.545774 |
| C | -0.000000 | -4.921533 | -2.855391 |
| C | 0.000000 | 4.923388 | -19.967978 |
| C | 0.000000 | 4.921533 | -2.855391 |
| C | -0.000000 | -1.229988 | -3.564225 |
| C | 0.000000 | 3.692724 | -39.213832 |
| C | 0.000000 | -6.123153 | -42.097160 |
| C | -0.000000 | -2.458523 | -11.404603 |
| C | 0.000000 | -3.692686 | -24.951524 |
| H | -0.000000 | 7.085053 | -24.470968 |
| C | -0.000000 | 3.693751 | -7.840842 |
| H | -0.000000 | 7.084835 | -26.859223 |
| C | 0.000000 | 4.922971 | -18.532395 |
| C | 0.000000 | -2.457482 | -24.237152 |
| C | 0.000000 | 6.125136 | -22.074477 |
| C | 0.000000 | 3.694142 | -9.268483 |
| C | 0.000000 | -0.000000 | -11.406586 |
| C | 0.000000 | 6.125396 | -24.980719 |
| C | 0.000000 | -4.923396 | -11.410891 |
| C | 0.000000 | 1.230691 | -50.620992 |
| H | 0.000000 | 2.438503 | -53.845178 |
| C | 0.000000 | -1.230349 | -7.841667 |
| C | -0.000000 | 6.126510 | -20.705681 |
| H | -0.000000 | -7.084158 | -18.309894 |
| C | -0.000000 | 2.458329 | -7.126592 |
| C | 0.000000 | -1.230069 | -26.378130 |
| C | -0.000000 | 1.230514 | -16.396434 |
| H | 0.000000 | 7.082909 | -39.695008 |
| C | -0.000000 | -6.126479 | -12.148126 |
| C | 0.000000 | -0.000000 | -22.813335 |
| C | -0.000000 | 6.126439 | -13.516950 |
| C | -0.000000 | -3.692498 | -3.563207 |
| C | -0.000000 | -4.922040 | -24.244604 |
| C | -0.000000 | 4.923396 | -11.410891 |
| C | 0.000000 | 4.922040 | -24.244604 |
| C | 0.000000 | -1.230044 | -24.951535 |
| C | 0.000000 | -3.692652 | -26.378205 |
| C | -0.000000 | -4.921946 | -27.085112 |
| C | -0.000000 | 4.923966 | -15.689532 |
| C | 0.000000 | 1.230358 | -12.119206 |
| C | -0.000000 | -1.230264 | -20.674145 |
| C | -0.000000 | 1.230220 | -4.990634 |
| C | -0.000000 | 2.458727 | -9.983182 |
| C | -0.000000 | 2.457263 | -22.815619 |
| C | -0.000000 | -2.457684 | -35.648105 |
| C | -0.000000 | 1.230349 | -7.841667 |
| C | 0.000000 | -1.230385 | -17.823369 |
| C | -0.000000 | -6.124721 | -29.255270 |
| C | 0.000000 | -0.000000 | -19.961477 |
| C | -0.000000 | 3.694082 | -16.396532 |
| C | 0.000000 | -0.000000 | -27.091059 |
| C | 0.000000 | -3.693271 | -20.674561 |
| C | 0.000000 | 6.126479 | -12.148126 |
| C | -0.000000 | 6.127286 | -16.427060 |
| C | -0.000000 | -4.923363 | -14.254105 |
| C | 0.000000 | 4.923994 | -9.975541 |
| H | -0.000000 | -7.084408 | -7.355288 |
| C | 0.000000 | 3.693939 | -13.546247 |
| C | 0.000000 | -3.693199 | -33.505783 |
| C | -0.000000 | 1.225280 | -52.064225 |
| H | 0.000000 | 0.000000 | -53.837982 |
| C | 0.000000 | -6.125569 | -3.590682 |
| C | 0.000000 | -3.693751 | -7.840842 |
| C | 0.000000 | -3.692869 | -37.785751 |
| C | -0.000000 | -2.458140 | -19.959819 |
| C | -0.000000 | 4.923479 | -5.697154 |
| C | 0.000000 | 4.921364 | -22.809359 |
| C | -0.000000 | 4.922218 | -39.921355 |
| C | -0.000000 | -4.923994 | -9.975541 |
| C | -0.000000 | 3.693409 | -4.990443 |
| C | 0.000000 | 0.000000 | -39.928302 |
| C | 0.000000 | -3.694181 | -43.497689 |
| C | -0.000000 | 2.458652 | -15.681835 |
| C | -0.000000 | 1.230044 | -24.951535 |
| H | 0.000000 | 7.085020 | -14.029025 |
| C | -0.000000 | 2.457532 | -2.849116 |
| C | 0.000000 | 0.000000 | -15.683808 |
| C | -0.000000 | 3.693951 | -12.118754 |
| H | 0.000000 | 7.085095 | -11.636129 |
| C | -0.000000 | 6.126853 | -4.959232 |
| C | 0.000000 | -2.457263 | -22.815619 |
| H | 0.000000 | 7.086890 | -15.916634 |
| C | 0.000000 | 2.458489 | -14.260354 |
| H | 0.000000 | 7.084158 | -18.309894 |
| C | -0.000000 | -6.125136 | -22.074477 |
| C | -0.000000 | -4.923388 | -19.967978 |
| C | 0.000000 | -4.923966 | -15.689532 |
| C | 0.000000 | -2.457532 | -2.849116 |
| C | -0.000000 | -2.459325 | -45.638450 |
| H | -0.000000 | 7.086984 | -9.748480 |
| C | 0.000000 | 0.000000 | -9.981143 |
| C | -0.000000 | 6.127431 | -9.237948 |
| C | 0.000000 | 4.923095 | -31.361430 |
| C | 0.000000 | -1.230220 | -4.990634 |
| C | 0.000000 | -6.126439 | -13.516950 |
| C | -0.000000 | 4.928688 | -48.500014 |
| C | 0.000000 | -3.693409 | -4.990443 |
| C | 0.000000 | -4.923479 | -5.697154 |
| C | 0.000000 | 3.692332 | -22.101683 |
| C | 0.000000 | -6.127286 | -16.427060 |
| H | -0.000000 | -2.438503 | -53.845178 |
| C | 0.000000 | -3.694082 | -16.396532 |
| C | -0.000000 | -2.458489 | -14.260354 |
| C | -0.000000 | -3.693939 | -13.546247 |
| C | 0.000000 | -4.923276 | -35.640102 |
| C | 0.000000 | -2.458727 | -9.983182 |
| C | -0.000000 | 1.230069 | -26.378130 |
| C | 0.000000 | -3.693951 | -12.118754 |
| C | 0.000000 | 4.923363 | -14.254105 |
| C | -0.000000 | -3.693666 | -17.824118 |
| H | 0.000000 | 7.084408 | -7.355288 |
| H | -0.000000 | 7.086472 | -20.195992 |
| C | 0.000000 | 2.458140 | -19.959819 |
| C | 0.000000 | 3.693018 | -30.655036 |
| C | 0.000000 | 2.458183 | -18.538274 |
| C | 0.000000 | 0.000000 | -14.258393 |
| C | 0.000000 | -2.458253 | -48.491799 |
| H | -0.000000 | 7.082546 | -41.586122 |
| C | -0.000000 | 2.457704 | -31.369506 |
| C | 0.000000 | 0.000000 | -49.912007 |
| C | 0.000000 | -6.125344 | -33.533547 |
| C | -0.000000 | 2.458128 | -44.212054 |
| C | -0.000000 | -1.231152 | -42.067358 |
| H | -0.000000 | -7.082338 | -28.741116 |
| H | 0.000000 | -7.082853 | -37.301661 |
| H | -0.000000 | -7.082909 | -39.695008 |
| H | -0.000000 | -7.085529 | -35.413736 |
| C | -0.000000 | 2.457099 | -39.928953 |
| H | -0.000000 | -7.084623 | -45.877858 |
| H | 0.000000 | 7.084153 | -48.274835 |
| C | 0.000000 | 3.690191 | -50.640532 |
| H | -0.000000 | 7.083113 | -43.979861 |
| C | 0.000000 | -6.124574 | -47.762721 |
| H | -0.000000 | -7.042683 | -52.649560 |
| C | -0.000000 | 1.230101 | -29.228562 |
| C | -0.000000 | -4.925924 | -45.648760 |
| C | -0.000000 | -4.922663 | -32.797782 |
| C | -0.000000 | -2.457592 | -32.791682 |
| C | -0.000000 | -6.125829 | -34.903405 |
| H | -0.000000 | -7.086066 | -50.204263 |
| C | -0.000000 | 1.230627 | -39.215133 |
| C | 0.000000 | 0.000000 | -32.793410 |
| C | 0.000000 | -2.445170 | -52.753346 |
| C | -0.000000 | -4.923935 | -44.206430 |
| C | 0.000000 | -2.458128 | -44.212054 |
| H | 0.000000 | -7.085737 | -31.134282 |
| C | 0.000000 | -1.233660 | -47.778994 |
| C | -0.000000 | -6.124277 | -46.387428 |
| C | 0.000000 | 0.000000 | -31.368170 |
| H | -0.000000 | 7.085737 | -31.134282 |
| C | -0.000000 | 1.233660 | -47.778994 |
| C | -0.000000 | 6.125344 | -33.533547 |
| H | 0.000000 | 7.082338 | -28.741116 |
| C | -0.000000 | -4.922444 | -41.360461 |
| C | 0.000000 | 1.230627 | -34.934107 |
| C | 0.000000 | -2.457051 | -28.514147 |
| C | -0.000000 | -6.119749 | -50.703165 |
| C | 0.000000 | 6.123470 | -43.469123 |
| H | 0.000000 | -7.082546 | -41.586122 |
| C | -0.000000 | -3.693422 | -34.933326 |
| C | 0.000000 | 3.696416 | -46.356246 |
| C | 0.000000 | 4.899911 | -52.785594 |
| C | -0.000000 | 1.231884 | -43.498173 |
| C | -0.000000 | 3.692160 | -29.228069 |
| H | -0.000000 | -7.084153 | -48.274835 |
| C | 0.000000 | 2.457213 | -37.071431 |
| C | -0.000000 | -6.123470 | -43.469123 |
| C | -0.000000 | -1.230627 | -34.934107 |
| C | -0.000000 | 3.673596 | -52.078235 |
| C | -0.000000 | 3.694181 | -43.497689 |
| C | 0.000000 | 0.000000 | -28.516234 |
| C | 0.000000 | -2.457704 | -31.369506 |
| C | 0.000000 | -3.693171 | -42.068904 |
| H | 0.000000 | 7.085529 | -35.413736 |
| C | 0.000000 | -1.230520 | -37.785760 |
| C | 0.000000 | 0.000000 | -35.646956 |
| C | 0.000000 | -0.000000 | -44.210165 |
| C | -0.000000 | -3.698481 | -47.786242 |
| C | -0.000000 | 2.457609 | -49.920750 |
| C | 0.000000 | 6.125829 | -34.903405 |
| H | -0.000000 | 7.083338 | -33.020032 |
| C | 0.000000 | -2.457099 | -39.928953 |
| C | 0.000000 | -6.125849 | -30.624418 |
| C | -0.000000 | 1.232647 | -46.347395 |
| C | 0.000000 | -4.928688 | -48.500014 |
| C | 0.000000 | -6.099789 | -52.100425 |
| C | 0.000000 | -2.457192 | -41.353616 |
| C | 0.000000 | 4.922663 | -32.797782 |
| C | -0.000000 | 6.099789 | -52.100425 |
| C | 0.000000 | 2.459325 | -45.638450 |
| C | 0.000000 | 6.124721 | -29.255270 |
| C | -0.000000 | 2.445170 | -52.753346 |
| C | 0.000000 | -1.230627 | -39.215133 |
| C | -0.000000 | -4.921288 | -28.520580 |
| C | 0.000000 | 4.925924 | -45.648760 |
| C | 0.000000 | 4.921288 | -28.520580 |
| C | 0.000000 | -1.230101 | -29.228562 |
| C | -0.000000 | -1.230363 | -30.655665 |
| C | -0.000000 | -6.123538 | -39.184350 |
| C | -0.000000 | -2.457213 | -37.071431 |
| C | -0.000000 | -3.690191 | -50.640532 |
| H | 0.000000 | 7.086066 | -50.204263 |
| C | -0.000000 | 3.693199 | -33.505783 |
| H | 0.000000 | 7.042683 | -52.649560 |
| C | 0.000000 | 4.923935 | -44.206430 |
| C | 0.000000 | -2.457609 | -49.920750 |
| C | -0.000000 | 6.124574 | -47.762721 |
| C | 0.000000 | 3.693422 | -34.933326 |
| C | 0.000000 | 0.000000 | -37.072872 |
| C | 0.000000 | 6.119749 | -50.703165 |
| C | -0.000000 | -4.922355 | -37.077473 |
| H | 0.000000 | 7.084623 | -45.877858 |
| C | -0.000000 | -3.692724 | -39.213832 |
| C | 0.000000 | -1.230487 | -33.505912 |
| C | 0.000000 | 6.124277 | -46.387428 |
| H | 0.000000 | -7.083113 | -43.979861 |
| C | 0.000000 | 2.457592 | -32.791682 |
| C | 0.000000 | -1.225280 | -52.064225 |
| C | 0.000000 | 1.231152 | -42.067358 |
| C | -0.000000 | -3.693018 | -30.655036 |
| C | 0.000000 | -6.124003 | -37.813764 |
| C | 0.000000 | 0.000000 | -48.486915 |
| C | 0.000000 | 6.123538 | -39.184350 |
| C | 0.000000 | -3.692160 | -29.228069 |
| C | -0.000000 | -4.931749 | -49.952246 |
| C | 0.000000 | 4.922355 | -37.077473 |
| C | 0.000000 | 4.931749 | -49.952246 |
| C | -0.000000 | -1.230691 | -50.620992 |
| C | 0.000000 | -3.673596 | -52.078235 |
| C | -0.000000 | -4.899911 | -52.785594 |
| C | 0.000000 | 4.922444 | -41.360461 |
| C | -0.000000 | 1.230520 | -37.785760 |
| C | 0.000000 | -1.232647 | -46.347395 |
| C | 0.000000 | 1.230363 | -30.655665 |
| C | 0.000000 | 2.457684 | -35.648105 |
| C | -0.000000 | 2.458253 | -48.491799 |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -5724.175889 | eV |
| Kinetic Energy | 4467.436136 | eV |
| Coulomb (Steric+OrbInt) Energy | 1107.374384 | eV |
| XC Energy | -5138.764130 | eV |
| Dispersion Energy | -30.968091 | eV |
| Total Bonding Energy | -5319.097590 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000119606 |
| Orthogonalized Fragments: | 0.00276052809645 |
| SCF: | 0.00743236018091 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.00000000 | 0.00000000 | 0.00000153 | 0.000002 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -859.24844146 | 0.00000000 | -0.00000000 | 126.01863495 | 0.00000000 | 733.22980651 |
Timing
| Factor | |
|---|---|
| Cpu | 33156.53215300 |
| System | 2279.38245200 |
| Elapsed | 41399.60085106 |
Input file
Report data
This HTML file
