&FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 280 REL_CUTOFF 30 &END MGRID &QS EPS_DEFAULT 1.0E-12 WF_INTERPOLATION PS EXTRAPOLATION_ORDER 3 &END QS &SCF SCF_GUESS ATOMIC &OT ON MINIMIZER DIIS &END OT &PRINT &RESTART OFF &END &END # SCF_GUESS RESTART # EPS_SCF 1.0E-7 &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC 24.8630 24.8630 24.8630 &END CELL # 512 H2O (TIP5P,1bar,300K) a = 24.8630 &COORD O 5.357672 6.517790 6.936854 O 4.887309 4.899408 9.024651 O 3.704028 18.190211 17.070457 O 10.744906 13.792984 12.230983 O 22.465103 6.037655 5.674296 O 23.685353 1.494315 9.535479 O 2.716637 23.129008 5.494492 O 14.310945 5.694160 5.278034 O 11.784980 2.098577 13.358818 O 9.564986 11.564551 5.429830 O 2.554286 8.707963 21.720312 O 2.209220 10.848472 6.577872 O 2.329277 11.901974 2.001279 O 9.021675 4.043125 20.545760 O 16.684808 1.128290 4.854912 O 2.101754 8.733456 9.496156 O 6.713834 1.819340 11.658394 O 7.823417 4.752648 4.630713 O 4.247169 2.138667 3.895984 O 6.352877 2.780506 8.189811 O 24.592511 10.607364 1.634240 O 5.416903 4.290060 22.023861 O 5.960434 6.439007 1.823941 O 8.352339 7.568577 8.138398 O 2.390981 4.129449 9.503580 O 7.112722 15.530819 3.815938 O 7.844036 10.170873 6.887484 O 11.857819 10.459720 3.551882 O 7.135817 11.620657 2.193342 O 6.359557 12.734225 13.425503 O 5.173458 17.008853 15.051378 O 7.610957 7.640854 3.630923 O 1.491928 6.030857 7.800444 O 12.187191 2.783914 1.090348 O 23.406962 4.221159 10.197556 O 17.721963 24.561249 8.627677 O 6.122085 11.779548 8.123560 O 5.085116 24.238840 3.200855 O 11.153865 6.623649 8.284463 O 16.899124 3.317139 8.830483 O 7.180868 1.790253 3.725346 O 11.731813 2.684916 9.995532 O 10.114287 13.936704 8.642131 O 6.393670 3.652447 1.903166 O 1.143654 0.744108 5.414528 O 4.797499 10.881720 12.103062 O 8.384307 24.632905 1.655937 O 1.723619 2.525143 22.299914 O 0.586466 8.541199 4.604103 O 9.685970 2.568459 2.775733 O 8.330993 5.072039 10.913098 O 23.932773 3.991176 0.165970 O 3.435642 12.355673 8.541284 O 9.206849 11.418170 11.571746 O 10.666485 23.864498 3.269145 O 1.674053 6.214854 4.215126 O 11.316282 4.009067 7.626862 O 20.686646 0.895772 1.404600 O 10.663838 14.045325 5.351935 O 8.727838 4.290575 7.258732 O 7.485573 7.735102 10.703638 O 11.322974 11.528560 9.469609 O 5.922839 9.165646 5.486712 O 13.053158 14.954409 4.536846 O 0.797970 7.131394 20.385825 O 1.401983 11.858711 16.688151 O 22.855752 13.034168 12.633482 O 6.837371 10.238487 21.729585 O 1.842998 2.780732 19.560102 O 6.322436 4.699619 13.005328 O 6.863409 22.656109 22.071176 O 13.545326 5.177995 18.899193 O 8.418722 2.740734 0.205648 O 8.712718 8.099770 21.736511 O 0.369425 3.543151 14.390014 O 22.210958 9.793594 19.344973 O 7.337967 14.514631 11.833136 O 8.574648 4.809495 14.446586 O 1.316619 23.628628 17.636176 O 5.797061 6.788479 18.550235 O 21.411485 23.094177 18.747743 O 9.107359 24.508636 18.643791 O 2.546206 17.764947 20.104451 O 5.583979 0.358909 0.581748 O 6.972668 10.480214 10.560283 O 3.302496 9.577433 14.351027 O 12.975697 10.461308 17.736236 O 3.009522 9.696814 18.887301 O 2.217698 23.175509 22.592761 O 8.563817 17.486934 16.931842 O 7.098998 10.884072 17.319724 O 11.670059 5.840564 16.977906 O 10.228646 7.902647 18.383917 O 5.266490 8.149376 22.724135 O 22.564492 8.410275 1.359939 O 5.791903 9.402529 19.384884 O 2.124142 14.037266 15.363204 O 5.694274 20.424565 19.290210 O 5.199312 24.123009 14.220643 O 12.862734 3.669963 15.538763 O 23.404455 14.008160 15.189744 O 5.740468 1.943015 20.128737 O 12.145426 12.483223 20.717252 O 10.870202 8.268760 23.705759 O 7.968843 5.848698 17.079682 O 4.934048 23.005336 23.819312 O 9.176409 14.560373 16.852081 O 4.069662 6.528520 20.541153 O 23.893273 3.019422 19.585859 O 24.503240 8.661798 24.039531 O 8.443427 1.795428 22.103733 O 0.864631 4.763111 11.474500 O 23.570954 7.015743 16.678121 O 10.970669 1.787293 18.397634 O 10.641283 4.982946 2.050351 O 5.022342 6.531793 11.244147 O 0.430091 4.841776 22.693640 O 3.907910 8.266005 2.213034 O 17.072488 1.326614 2.305467 O 3.739327 17.125760 10.442362 O 7.928957 5.560702 22.509520 O 5.613844 23.166567 17.474036 O 10.748880 12.115281 16.176036 O 1.712701 9.096907 16.484555 O 4.699391 6.198443 24.246626 O 9.727986 14.294761 21.794279 O 9.009544 3.504671 17.817240 O 16.025184 7.157583 23.139984 O 22.631297 18.720577 14.996927 O 24.250959 22.376518 22.750033 O 4.661139 4.880401 4.921825 O 12.455828 24.797012 8.113004 O 3.223312 20.384877 23.356598 O 4.112313 16.419630 0.090189 O 22.913922 7.489335 14.135209 O 13.329513 24.374764 3.484039 O 8.872099 12.364771 14.346871 O 11.823162 17.150561 7.799296 O 4.782890 1.378211 6.496227 O 24.350547 19.810546 3.989225 O 11.777564 2.127570 4.527857 O 8.164846 8.313992 1.107735 O 19.961655 9.687250 6.996069 O 2.300405 3.228746 6.270491 O 24.631272 18.149659 10.994207 O 7.038668 22.087271 14.024561 O 3.822013 11.058027 4.412963 O 24.348460 15.563389 4.506717 O 9.992786 20.464843 1.272327 O 5.389782 13.856461 19.981235 O 2.262236 24.012434 0.792417 O 9.388614 19.200093 9.795799 O 20.109291 9.809493 1.826189 O 6.668490 22.599740 7.142765 O 14.483553 22.857211 1.253274 O 8.267137 17.839075 14.186074 O 9.719129 15.500156 3.338952 O 10.251720 21.682249 10.697148 O 3.671258 0.953569 12.510377 O 17.087224 15.130035 11.566949 O 4.664774 21.475290 4.442102 O 14.707475 14.619338 2.472155 O 6.088297 12.498366 4.434618 O 7.016034 14.283535 8.976047 O 23.331375 21.840886 2.075237 O 1.031608 10.359150 13.013887 O 15.205392 0.706050 8.324756 O 11.185230 18.085279 11.626079 O 2.224814 18.571560 8.591280 O 2.489587 11.880895 11.193538 O 10.542976 18.186835 2.912389 O 2.091245 19.446032 4.518946 O 23.506589 20.319744 6.607068 O 4.056026 24.028041 7.520700 O 5.656116 21.723823 11.860820 O 24.272929 12.352342 5.068588 O 24.515168 20.122116 18.062025 O 5.205340 16.222336 7.534733 O 13.952803 1.054588 12.199961 O 3.088342 15.359642 18.597987 O 7.453531 0.392750 8.478920 O 9.674361 0.411915 12.620403 O 15.769876 11.679333 3.561627 O 19.326664 18.061867 24.151116 O 6.346184 17.267060 11.972311 O 1.901263 12.987793 19.278689 O 12.950084 17.809738 4.077894 O 2.210460 1.350129 9.662382 O 3.356569 22.320453 15.481402 O 10.412311 4.547734 12.555064 O 6.343748 19.352745 10.339340 O 13.772755 22.000814 7.800310 O 6.795333 13.585880 17.337948 O 4.550442 15.364853 21.881945 O 7.994243 21.028718 3.001289 O 14.448589 1.542696 24.740703 O 24.229430 15.654757 17.159753 O 24.425216 14.769591 22.780811 O 4.982668 14.321992 15.313478 O 13.950447 15.815660 20.850799 O 9.771939 10.592773 1.548600 O 11.087016 16.975741 17.757042 O 3.246307 18.210770 13.496597 O 22.079612 18.711338 18.435244 O 4.269089 7.343863 16.177659 O 7.620149 2.050915 14.397398 O 19.514965 16.991981 21.755116 O 0.690551 17.895801 16.904338 O 22.054323 9.410978 21.946606 O 9.336924 10.725812 20.658238 O 2.232717 13.622579 22.444930 O 5.761464 9.643619 0.942361 O 8.412256 0.491906 5.847342 O 3.192643 20.863248 12.139319 O 8.410205 20.914658 18.015197 O 11.069621 22.895924 0.608662 O 1.398269 5.541176 16.299162 O 5.055230 20.522892 16.385295 O 13.637518 24.081059 10.311756 O 9.474763 22.377142 13.465278 O 10.272838 20.926132 15.583390 O 3.246653 1.559369 24.581540 O 22.188474 20.126268 24.878569 O 12.047195 15.875351 22.828579 O 9.189871 22.878454 8.263875 O 9.537786 10.376961 17.914001 O 17.845946 14.083694 14.521778 O 11.916892 7.003329 21.506489 O 1.017758 21.839065 14.245447 O 8.421462 15.093698 19.483923 O 13.536075 18.314859 17.009689 O 11.803457 20.631075 23.428133 O 3.941103 11.971177 21.393414 O 3.983204 11.150358 24.022433 O 5.382558 19.230136 24.562566 O 7.513531 20.071348 15.639871 O 22.732754 17.025508 23.796054 O 7.194855 23.251533 4.353152 O 6.561310 15.330937 23.577662 O 20.815710 15.298978 5.727334 O 4.423841 1.041119 16.244832 O 10.640664 22.506589 19.183428 O 13.865293 19.045921 21.519262 O 8.681949 24.017521 15.852147 O 0.646598 17.376710 21.927335 O 9.172705 23.901931 23.837472 O 7.527748 17.665431 19.563096 O 1.504777 20.639041 10.144230 O 8.218835 19.537119 24.251147 O 1.433281 16.146528 13.295000 O 8.567408 20.358187 21.875011 O 9.805494 20.349184 4.870391 O 5.140730 17.711735 20.859468 O 12.954116 19.873346 19.168221 O 12.245320 22.297783 16.918670 O 6.722971 24.181952 19.771818 O 15.274594 7.530591 9.158599 O 20.152541 7.066288 6.589186 O 13.637276 12.611356 10.958421 O 23.538620 12.769542 9.126198 O 11.824667 9.395722 6.943535 O 15.456882 23.790289 5.190583 O 19.331183 2.613437 9.804066 O 23.971109 4.652663 7.218057 O 20.739179 8.142581 11.982935 O 13.094262 5.750299 0.310024 O 20.087162 2.057798 3.982808 O 11.022410 10.962397 23.062375 O 17.439075 9.437587 2.601588 O 0.271227 1.577553 0.489560 O 17.078222 22.427068 3.616360 O 19.729164 6.750742 9.397226 O 11.309291 7.716638 14.892375 O 22.675154 3.808916 4.121674 O 16.235660 3.711778 6.098191 O 17.314130 23.526912 13.373581 O 18.196504 7.957193 0.261578 O 15.405716 4.305511 1.354442 O 21.262199 3.584491 0.081230 O 23.981479 9.438136 8.742137 O 12.583534 6.498808 3.064052 O 14.318929 8.103346 6.575600 O 24.498307 1.333328 3.026132 O 0.179486 4.390857 3.018343 O 22.216200 8.622945 4.640929 O 18.004409 8.867452 15.750580 O 11.667143 6.928921 11.840196 O 24.746634 8.233117 12.356497 O 16.796606 8.628142 5.094720 O 20.025274 23.639965 3.194822 O 14.314061 2.729925 3.360092 O 22.680376 7.219091 10.016704 O 10.263700 8.049857 4.058730 O 19.039628 24.132882 10.988488 O 2.884377 14.721258 5.788796 O 0.634829 14.346403 11.587760 O 22.758848 10.281584 10.915677 O 15.720217 1.398321 14.069923 O 19.589207 10.399767 9.733964 O 16.200596 5.757291 3.517730 O 13.995477 5.837292 10.859698 O 15.124102 9.370777 13.008660 O 18.704075 9.644845 13.344871 O 15.335620 3.391130 22.883079 O 13.479789 11.553118 24.262199 O 20.159373 21.565285 1.633757 O 2.957961 8.070407 12.131538 O 18.146239 3.963476 2.819999 O 12.125030 8.815605 9.914743 O 22.513778 6.763958 21.624699 O 20.878554 2.584584 7.459093 O 14.155779 10.295726 1.847266 O 20.934398 4.349785 13.475951 O 17.789617 5.928410 6.008589 O 2.846706 8.036790 6.223131 O 17.432364 6.099016 8.585289 O 22.699290 3.387301 15.116758 O 1.881452 15.461049 9.206652 O 17.855405 23.768369 1.545355 O 22.649090 10.679300 6.663128 O 12.867813 4.476229 22.502123 O 19.601780 2.775454 21.201241 O 19.764766 11.544742 22.061644 O 21.337328 15.189180 21.178525 O 16.945102 3.652649 15.002658 O 14.496687 2.639748 18.367712 O 18.505034 22.344152 20.365492 O 24.579262 8.624407 18.561897 O 22.684779 1.080037 24.102399 O 4.762172 4.566669 16.549488 O 14.800986 5.573777 15.121395 O 15.376667 11.859241 17.159962 O 14.599369 9.853542 10.388089 O 0.948552 24.583215 13.372577 O 16.856113 1.501587 21.307579 O 15.427570 7.205873 18.578137 O 8.924685 5.759695 0.180163 O 22.907320 3.249948 22.200846 O 18.422116 23.343609 16.409584 O 16.843987 23.893364 22.118513 O 20.642903 7.064808 15.915469 O 18.888766 2.513322 13.199356 O 22.569768 11.618225 23.570043 O 24.831152 0.419736 22.626335 O 19.861287 7.713247 23.052730 O 22.826888 12.154451 2.763449 O 20.931072 12.649205 10.347388 O 4.902783 3.010805 14.146370 O 23.376447 10.192325 14.306405 O 14.470587 11.060237 21.733993 O 17.914456 8.624644 21.388624 O 3.186096 4.813169 18.534296 O 14.318320 14.342465 17.375624 O 22.364072 23.371120 9.621542 O 12.769707 24.428142 21.522014 O 20.240422 4.988196 22.493794 O 19.979319 5.956769 19.168129 O 19.873636 3.818481 17.556772 O 21.088089 14.174850 23.759796 O 6.359223 2.588946 17.534292 O 17.613893 4.204286 23.766147 O 18.934661 24.925119 19.027239 O 20.794599 11.308745 14.076095 O 13.002638 9.956176 14.741491 O 14.644759 8.430423 20.989971 O 13.960769 8.309365 0.170550 O 17.329484 2.669548 18.014196 O 11.774964 0.184127 16.391056 O 8.649077 7.888485 14.382785 O 22.314508 0.705972 15.984784 O 1.740781 6.567679 24.281420 O 15.344589 8.194364 16.065258 O 20.357023 11.548881 24.833421 O 19.561044 5.681340 1.345057 O 23.484593 22.650173 12.272283 O 6.163186 9.072726 15.332302 O 3.685517 0.439480 18.907729 O 18.967193 1.188580 15.985326 O 17.399182 5.927957 19.833193 O 19.652960 8.775363 19.247227 O 21.859773 5.748454 2.525521 O 0.735808 12.907237 24.504114 O 24.369106 1.089024 17.509905 O 23.649316 11.169058 16.927783 O 17.598820 13.248843 9.734275 O 15.397598 11.849814 8.170940 O 21.496302 21.039775 8.355512 O 22.893547 23.329417 6.427527 O 10.210143 15.029228 0.746166 O 11.207894 15.561342 10.278911 O 9.198232 12.733261 24.440320 O 6.029050 20.229855 7.899508 O 19.302046 14.165676 3.996869 O 4.786518 16.752347 2.658900 O 16.429727 20.951273 1.532584 O 13.311438 19.259098 13.027644 O 16.584299 22.235035 7.819760 O 16.960805 11.747853 21.498412 O 9.578255 18.630371 6.946590 O 20.151246 17.739743 6.399470 O 15.510657 12.589374 13.857286 O 17.169838 11.321247 6.237017 O 14.292249 12.640077 5.615832 O 17.152483 14.681816 5.725206 O 16.054442 14.215104 21.245098 O 13.039612 14.235749 0.401622 O 22.480221 17.468612 4.163755 O 20.874667 4.651045 10.831558 O 13.883966 14.814526 8.477048 O 17.724276 19.014147 6.153325 O 18.430417 20.766504 24.585201 O 6.983214 18.162983 6.643133 O 0.151630 19.818751 0.040280 O 15.755488 6.696627 12.815673 O 14.494185 23.476231 13.156230 O 14.451765 16.736777 10.751427 O 10.837478 22.441055 6.160105 O 21.328981 12.775737 19.950459 O 16.373054 17.141393 24.452277 O 2.664444 14.637451 3.080298 O 17.140673 18.358517 9.048089 O 16.638042 17.902030 3.795703 O 21.326138 20.586059 4.559530 O 3.747330 19.543958 6.661842 O 17.148959 12.352831 0.625405 O 17.572457 11.855439 12.026142 O 22.990390 24.093781 3.586952 O 15.455819 16.800594 5.787930 O 10.008985 0.339153 9.738959 O 14.431008 2.991127 10.464616 O 10.707496 18.181044 22.356765 O 9.072934 16.771378 24.130713 O 18.082390 21.559310 5.914184 O 17.473016 14.687534 23.683855 O 3.027123 23.196019 10.466678 O 15.969476 17.909942 20.408615 O 11.808234 18.923153 14.940716 O 0.601503 22.058235 6.952201 O 19.281752 13.849265 1.220122 O 19.020848 0.346634 23.876796 O 20.478723 17.046483 9.170867 O 14.849543 18.025343 1.548847 O 21.218153 16.739289 1.956133 O 13.416894 19.105972 6.729343 O 23.362495 14.800766 7.257425 O 23.755336 1.888978 6.896329 O 18.128386 16.699624 2.047549 O 18.868174 0.664099 6.480688 O 6.671653 12.608558 23.532409 O 17.117194 15.133847 18.775277 O 20.474879 21.633247 22.440216 O 21.628706 19.329189 21.754284 O 10.476569 15.418602 14.391017 O 16.744222 21.316985 12.215592 O 22.507939 4.894387 17.906092 O 1.385369 8.293726 1.289780 O 18.306520 13.225688 17.050465 O 5.854939 24.149145 10.550166 O 12.937388 21.594937 10.230972 O 14.906155 23.011986 16.866967 O 20.922623 1.842812 18.904063 O 20.334192 11.341754 4.430686 O 0.593389 15.055432 1.309094 O 21.648583 20.463892 12.985251 O 10.343235 19.212692 19.508240 O 23.202234 15.608781 10.389460 O 13.151364 15.754614 15.118477 O 11.898182 14.768302 19.106403 O 19.441142 21.391548 11.598761 O 18.586127 17.329375 11.205400 O 21.385193 16.214079 12.621798 O 17.935251 17.540192 17.990611 O 15.403019 16.743742 13.754286 O 20.450990 21.270771 15.914892 O 24.061524 17.968301 8.023433 O 21.555810 16.741950 16.653583 O 19.261638 18.491754 13.453427 O 20.104361 23.232042 5.839002 O 14.398485 23.776943 23.612650 O 23.739279 15.869047 19.869322 O 16.783650 21.364065 18.445262 O 19.902157 14.252941 8.523140 O 16.846698 19.154637 13.966191 O 1.570748 17.104793 24.806261 O 12.762825 2.265438 20.622727 O 17.966496 10.640490 17.602659 O 3.268207 21.296480 20.715658 O 24.245915 12.196603 20.117912 O 19.680863 19.558958 19.385234 O 5.907290 19.478711 2.277812 O 24.645784 20.080088 12.703782 O 22.269700 18.935194 9.908819 O 14.282209 0.795018 16.217722 O 20.902861 23.453632 24.355867 O 20.038827 13.704403 12.622386 O 12.642619 12.545211 13.697993 O 10.808733 22.414229 21.766087 O 19.204343 16.677279 15.497452 O 22.361031 24.065185 21.212471 O 18.615124 20.660658 9.266429 O 14.545610 19.963750 24.255747 O 24.396593 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8.554515 6.602907 0.441313 H 22.061484 3.666885 22.036659 H 22.713879 2.553795 22.828686 H 18.994092 22.588191 16.273867 H 17.580948 22.964904 16.665028 H 17.274873 24.035571 22.961334 H 16.803987 24.762623 21.719740 H 21.197118 7.539545 15.296031 H 20.616251 6.169971 15.576667 H 18.946354 1.766631 13.795483 H 18.081023 2.960438 13.452083 H 23.298190 11.298672 24.102508 H 22.600884 11.084749 22.775898 H 24.325877 0.045384 21.904677 H 24.184446 0.582551 23.312990 H 19.240390 7.756113 23.779972 H 19.422579 8.170554 22.335348 H 23.391620 12.384970 3.501129 H 21.956447 12.055809 3.149239 H 20.677515 13.348403 9.744841 H 20.516116 12.885174 11.177065 H 5.316734 3.720915 13.655838 H 4.595173 3.423950 14.953165 H 23.242342 10.444146 15.220097 H 24.310018 10.336864 14.152177 H 13.751786 11.557267 21.343456 H 14.437101 10.208085 21.299312 H 17.608082 9.464274 21.731245 H 18.422162 8.853941 20.610235 H 2.794858 4.026994 18.915207 H 2.447101 5.290159 18.156673 H 14.689481 13.566278 16.956094 H 14.988935 14.622345 17.998660 H 21.446415 23.137238 9.760954 H 22.537340 23.130906 8.711318 H 12.796824 24.171432 22.443749 H 13.689163 24.498233 21.265264 H 20.150879 4.571980 23.351103 H 19.887641 5.869466 22.616846 H 20.180196 5.334673 18.468932 H 19.025607 5.931008 19.245594 H 20.419147 3.168850 18.000202 H 18.975477 3.540487 17.736388 H 21.129694 14.823216 23.056858 H 21.156822 13.331322 23.312616 H 7.232861 2.959651 17.659059 H 6.148849 2.182162 18.374828 H 17.533674 4.014860 24.700981 H 16.764904 3.959547 23.397973 H 19.016564 24.201961 18.405495 H 19.291138 24.579544 19.845611 H 21.678653 11.066121 13.800752 H 20.786089 11.152807 15.020470 H 12.128184 9.574243 14.666063 H 12.847194 10.896916 14.825614 H 15.307516 8.048285 21.565258 H 14.894255 8.142378 20.111898 H 13.491991 7.474856 0.161874 H 14.793271 8.121491 -0.262896 H 17.467245 1.901774 18.568973 H 16.442055 2.960833 18.223611 H 11.141882 0.463797 15.729827 H 11.727325 -0.771820 16.379752 H 7.776684 8.260032 14.513606 H 8.493214 6.955220 14.238028 H 21.750650 0.595767 16.750389 H 23.198802 0.541863 16.312388 H 2.492204 6.567980 23.688466 H 1.222387 5.809624 24.011508 H 16.240509 8.478815 15.884569 H 14.813390 8.980868 15.940878 H 19.726032 11.502916 24.115111 H 21.207876 11.622251 24.401104 H 20.384113 5.820920 1.813358 H 19.782942 5.063111 0.648792 H 23.305264 22.902802 11.366606 H 24.231114 23.191456 12.529093 H 5.593781 9.692028 14.875712 H 5.608802 8.308578 15.490315 H 3.724427 0.712573 17.991139 H 2.763810 0.534965 19.147671 H 18.371231 1.613461 16.602203 H 18.988009 0.272983 16.263679 H 17.139159 6.200480 20.713165 H 16.829664 6.428405 19.248871 H 19.881805 7.846751 19.286475 H 20.484731 9.220921 19.086392 H 22.756155 5.994162 2.296699 H 21.959327 5.010718 3.127240 H 0.945150 11.974686 24.556620 H 1.404917 13.271129 23.924366 H 24.577350 0.672733 18.346307 H 23.856793 1.861893 17.747480 H 23.830974 10.424721 17.501539 H 22.926874 11.630035 17.354174 H 16.821823 13.260022 9.175363 H 18.297880 13.596366 9.180403 H 14.746395 12.188809 7.556734 H 16.147149 11.618316 7.622475 H 20.543911 20.962102 8.411646 H 21.827291 20.376368 8.960961 H 23.751327 23.037035 6.735681 H 23.063435 23.701335 5.562052 H 9.840405 15.089748 1.626997 H 11.153428 14.947783 0.886921 H 10.883304 16.454053 10.396987 H 12.064295 15.670098 9.865413 H 9.198715 12.284310 25.285705 H 9.376536 13.648932 24.654766 H 5.164338 20.406459 7.528948 H 6.471740 21.078491 7.890842 H 19.418406 14.356827 3.066195 H 19.461085 13.224641 4.070302 H 4.797257 16.444423 1.752644 H 4.116079 16.218877 3.085693 H 15.624990 20.953858 1.014295 H 17.133198 20.965004 0.883607 H 12.735014 19.270576 13.791736 H 13.896249 18.516657 13.179334 H 15.637093 22.283539 7.690611 H 16.932225 22.001764 6.959084 H 16.130026 11.303916 21.668583 H 16.721081 12.666120 21.373713 H 9.677051 19.193640 6.178997 H 8.710473 18.238902 6.846901 H 19.215387 17.917876 6.306372 H 20.274167 17.585481 7.336127 H 15.368596 12.063919 14.644654 H 14.636114 12.886481 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6.102164 H 16.814812 14.324718 23.091096 H 17.004428 15.357514 24.181634 H 2.576622 22.408454 10.161681 H 3.249898 23.007245 11.378252 H 15.440190 17.121414 20.528246 H 15.465222 18.604117 20.832974 H 11.316048 19.676980 15.265879 H 12.195937 18.533529 15.724368 H -0.045874 21.357290 6.875969 H 1.219079 21.743771 7.612461 H 19.478729 14.651732 0.736926 H 19.759912 13.164258 0.752832 H 19.210146 1.282828 23.939563 H 19.717428 -0.073414 24.381343 H 19.761861 17.224598 9.779648 H 21.243354 17.458175 9.573459 H 15.172794 17.295667 1.020346 H 14.857213 18.774798 0.953455 H 21.703783 17.409426 2.437082 H 21.808810 15.986477 1.931039 H 14.298608 18.737090 6.781673 H 13.488333 19.959956 7.155769 H 22.737441 14.556945 6.574717 H 23.584066 13.974177 7.686248 H 23.671138 1.689884 7.828801 H 22.958565 1.533917 6.502223 H 18.997772 17.088459 1.951600 H 18.290629 15.844251 2.445352 H 19.346417 -0.124341 6.224020 H 18.430804 0.424212 7.297630 H 6.670499 12.130769 22.702983 H 7.585446 12.593146 23.816973 H 17.523889 15.976585 18.573726 H 17.684430 14.487125 18.355485 H 21.175377 21.004529 22.266291 H 20.038621 21.746168 21.595729 H 21.020374 19.397635 21.018431 H 21.580939 18.411008 22.020543 H 10.604271 14.801464 13.670555 H 11.357678 15.728209 14.600833 H 17.660673 21.410815 11.955697 H 16.642839 21.913468 12.957320 H 21.619363 4.920328 18.261043 H 22.430515 4.379799 17.102701 H 1.173313 8.799827 0.505480 H 1.205730 7.385849 1.045399 H 18.084181 12.308209 17.208672 H 19.262689 13.250681 17.087185 H 5.876635 23.253440 10.887023 H 4.923177 24.350139 10.462683 H 12.019486 21.440952 10.454525 H 13.371902 20.761838 10.413659 H 13.980696 22.989154 16.623580 H 15.103110 23.942500 16.974597 H 20.398680 1.081947 18.653464 H 20.755664 1.951330 19.840322 H 20.460393 10.653977 3.777029 H 20.268666 10.873007 5.262680 H -0.324176 15.103846 1.577354 H 0.704501 14.158169 0.994762 H 22.296487 21.105260 12.693534 H 20.804767 20.855869 12.760393 H 9.526136 19.374190 19.036542 H 10.106606 19.292096 20.432325 H 23.970514 15.052360 10.517419 H 22.594970 15.067207 9.885317 H 13.600377 15.465104 15.912708 H 13.833849 16.178053 14.597760 H 11.481112 15.486153 18.629985 H 12.570816 14.442276 18.508488 H 19.627940 22.324922 11.498014 H 19.345679 21.067855 10.703026 H 18.109191 17.839737 10.550958 H 17.971142 16.645867 11.471564 H 20.890038 15.397529 12.687371 H 21.790156 16.180239 11.755143 H 18.374289 17.315704 17.170194 H 17.306664 18.220144 17.748175 H 16.123479 16.113529 13.754824 H 15.832088 17.598786 13.786398 H 20.442640 20.382757 15.557691 H 21.157923 21.712179 15.444109 H 25.010947 17.921359 8.135787 H 23.837868 17.174685 7.537239 H 20.658329 16.795637 16.325137 H 21.991780 17.511446 16.287473 H 20.016371 19.068068 13.333124 H 19.130237 18.086328 12.596341 H 20.996244 23.035324 6.125497 H 20.191759 23.441855 4.909178 H 14.566096 23.290243 24.419658 H 15.026868 23.422369 22.983647 H 23.494731 16.788868 19.971094 H 24.000344 15.790234 18.951790 H 16.667725 20.550651 17.954191 H 15.992268 21.870203 18.261496 H 20.077976 15.189322 8.615389 H 20.372964 13.997365 7.729885 H 17.797789 19.048139 13.948407 H 16.687517 19.969570 13.489979 H 1.038196 16.412735 25.198276 H 2.466296 16.899785 25.074958 H 11.940297 2.198262 20.137786 H 12.805791 1.458229 21.135367 H 18.093223 9.992585 16.909556 H 18.488158 10.313176 18.335439 H 3.377990 22.211587 20.974035 H 2.455583 21.285731 20.209932 H 24.996127 12.742589 19.882725 H 24.572854 11.299222 20.054265 H 19.152420 18.796687 19.621715 H 19.043644 20.260633 19.251680 H 5.214188 19.816669 2.844932 H 6.083172 18.599111 2.611879 H 24.873757 19.253593 12.278145 H 24.193059 20.582138 12.026125 H 23.031918 18.719516 9.371474 H 22.619936 19.031666 10.794404 H 14.333633 1.554644 16.797856 H 13.368960 0.513383 16.271476 H 20.999295 22.764803 25.013475 H 20.667110 22.988056 23.553438 H 20.569551 13.388604 13.353710 H 19.134839 13.600579 12.919471 H 12.069821 13.264223 13.964744 H 12.687719 12.615419 12.744437 H 10.826586 23.370656 21.800166 H 10.962979 22.203985 20.845089 H 18.825523 15.910264 15.068016 H 19.317656 17.315262 14.792917 H 21.471569 24.067462 21.566142 H 22.242931 23.979122 20.266491 H 18.274589 19.772364 9.160597 H 17.892101 21.228253 8.999398 H 14.675159 19.265787 23.613644 H 13.736369 20.395105 23.981351 H 24.204966 23.330839 -0.598055 H 23.790153 23.186176 0.850702 H 21.729227 13.328189 16.075527 H 21.376665 14.602928 16.812164 H 22.173578 24.020947 14.986030 H 22.503814 23.007671 13.910804 H 22.754531 13.492762 1.410069 H 22.360984 14.458411 0.312556 H 23.996069 17.447086 14.435196 H 23.040862 16.585556 13.636922 H 0.765160 1.251910 16.354593 H 2.148866 0.764357 15.981036 H 16.438369 19.265704 15.548795 H 15.322587 18.892573 16.501526 H 24.540452 19.043901 21.876005 H 23.222285 19.729115 21.584779 H 0.385809 20.989084 19.247099 H 0.277194 21.232784 20.737303 H 14.681740 18.443153 10.570666 H 15.472934 19.553225 11.229186 H 23.553364 22.561730 16.094033 H 24.088577 21.697963 17.216240 &END COORD &KIND H BASIS_SET TZV2P-GTH POTENTIAL GTH-PADE-q1 &END KIND &KIND O BASIS_SET TZV2P-GTH POTENTIAL GTH-PADE-q6 &END KIND &END SUBSYS &END FORCE_EVAL &GLOBAL PROJECT H2O-512 RUN_TYPE MD PRINT_LEVEL LOW &TIMINGS THRESHOLD 0.000001 &END &END GLOBAL &MOTION &MD ENSEMBLE NVE STEPS 10 TIMESTEP 0.5 TEMPERATURE 300.0 &END MD &END MOTION