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saradzj银虫 (小有名气)
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【求助】Gaussian 频率计算问题
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对一个已经优化过的大分子进行频率计算时，它就一直停在＂SE2nd: IAtom= ＂10个小时了还是一点也没往前计算，也没报错． 请高人指点下 谢谢！！！！ 以下是我的输入文件 %Chk=PMBCD_min.chk # RPM3 Freq=NoRaman PMBCD_min 0 1 C 0 -4.750921 2.216964 0.369116 C 0 -4.794441 3.214404 -0.827237 C 0 -3.377978 3.613715 -1.324804 C 0 -2.406136 3.932050 -0.147586 C 0 -2.507554 2.830966 0.939200 C 0 -1.711243 3.075947 2.239449 O 0 -5.513421 2.584500 -1.883586 O 0 -3.542382 4.822996 -2.076113 O 0 -1.064577 3.868435 -0.650597 O 0 -3.861879 2.661558 1.360319 O 0 -2.241027 4.036045 3.126421 C 0 -4.645405 -3.080582 0.851110 C 0 -5.866438 -2.465994 0.113719 C 0 -5.530491 -1.059639 -0.437056 C 0 -4.899021 -0.168542 0.677320 C 0 -3.773690 -0.914527 1.454293 C 0 -3.328399 -0.259355 2.786972 O 0 -6.228450 -3.311597 -0.982378 O 0 -6.757429 -0.421982 -0.807073 O 0 -4.294159 0.937144 -0.007283 O 0 -4.146337 -2.239623 1.846556 O 0 -4.287889 -0.292334 3.821905 C 0 -0.869620 -6.210371 -1.018002 C 0 -1.676248 -5.582860 -2.195920 C 0 -2.389499 -4.291463 -1.729149 C 0 -3.226271 -4.562690 -0.447540 C 0 -2.434270 -5.373200 0.618690 C 0 -3.320790 -6.005242 1.720762 O 0 -0.914588 -5.443808 -3.380575 O 0 -3.116524 -3.667513 -2.775735 O 0 -3.497282 -3.255051 0.053932 O 0 -1.687761 -6.466819 0.089639 O 0 -4.064326 -7.140916 1.331922 C 0 4.023012 -5.310105 0.770828 C 0 3.601813 -6.661477 0.119616 C 0 2.346206 -6.427332 -0.753975 C 0 1.218247 -5.871307 0.172570 C 0 1.713464 -4.660703 1.024921 C 0 0.782376 -4.413841 2.236885 O 0 4.667592 -7.395688 -0.441879 O 0 1.903118 -7.686616 -1.265939 O 0 0.157461 -5.323434 -0.617213 O 0 3.006960 -4.838207 1.610222 O 0 0.845096 -3.089721 2.726933 C 0 6.579553 -1.013180 -0.592577 C 0 6.417193 -1.882890 -1.875912 C 0 5.244164 -2.868408 -1.680870 C 0 5.462951 -3.715102 -0.390814 C 0 5.995074 -2.900449 0.826233 C 0 6.860448 -3.812986 1.740062 O 0 6.967450 -3.355595 3.069155 O 0 6.368686 -1.142336 -3.078402 O 0 5.248480 -3.747522 -2.811120 O 0 4.157249 -4.230625 -0.126999 O 0 6.868132 -1.814148 0.517641 C 0 4.041034 3.328477 1.102017 C 0 5.529012 3.336115 0.636541 C 0 5.771896 2.124997 -0.294282 C 0 5.470485 0.833527 0.528948 C 0 4.059069 0.909065 1.188358 C 0 3.878763 -0.158662 2.293362 O 0 6.007135 4.596377 0.221700 O 0 7.150941 2.088087 -0.669271 O 0 5.383272 -0.298101 -0.345384 O 0 3.746141 2.157798 1.813002 O 0 4.812045 -0.073155 3.349464 C 0 -0.450935 5.105041 -0.940319 C 0 0.593410 4.961796 -2.086656 C 0 1.721535 3.987860 -1.666132 C 0 2.325605 4.397463 -0.283046 C 0 1.221153 4.716880 0.761324 C 0 1.727170 5.491192 2.003124 O 0 -0.103338 4.488591 -3.239737 O 0 2.751079 4.109254 -2.653741 O 0 3.068097 3.235800 0.085562 O 0 0.166306 5.532456 0.245210 O 0 2.525884 6.621891 1.730811 C 0 -6.477234 3.389755 -2.510656 C 0 -3.080898 4.756658 -3.400568 C 0 -1.938103 5.376370 2.835450 C 0 -7.386397 -4.078908 -0.763763 C 0 -7.006918 -0.382202 -2.188136 C 0 -5.169620 0.800063 3.877121 C 0 0.011599 -4.384922 -3.437066 C 0 -4.357192 -4.223299 -3.133030 C 0 -5.327533 -6.885630 0.775479 C 0 5.241346 -6.956407 -1.644702 C 0 2.011138 -7.822602 -2.659571 C 0 0.346642 -2.116341 1.841375 C 0 5.759713 -3.383007 3.791245 C 0 5.204824 -0.394261 -3.333482 C 0 3.983879 -4.022895 -3.352888 C 0 5.636926 5.096086 -1.035824 C 0 7.386397 2.274802 -2.041058 C 0 4.415396 0.687880 4.462456 C 0 0.356771 5.014734 -4.462456 C 0 3.275122 2.895074 -3.121908 C 0 1.836308 7.822602 1.488400 H 0 -5.726123 2.187265 0.912748 H 0 -5.326185 4.130013 -0.461393 H 0 -2.952108 2.786276 -1.947126 H 0 -2.635161 4.934750 0.305001 H 0 -2.119672 1.871535 0.507059 H 0 -0.645103 3.277444 1.995749 H 0 -1.776264 2.155779 2.861542 H 0 -4.934361 -4.001355 1.420561 H 0 -6.702489 -2.380823 0.853813 H 0 -4.827039 -1.146668 -1.304000 H 0 -5.691867 0.179042 1.395872 H 0 -2.864309 -0.972919 0.802878 H 0 -2.924596 0.764790 2.615190 H 0 -2.511605 -0.861429 3.231538 H 0 -0.499504 -7.231784 -1.270389 H 0 -2.418726 -6.340452 -2.545788 H 0 -1.616754 -3.493745 -1.560922 H 0 -4.172707 -5.107578 -0.708192 H 0 -1.715760 -4.674174 1.128342 H 0 -3.968197 -5.224638 2.175307 H 0 -2.682456 -6.430440 2.516647 H 0 4.892515 -5.439596 1.462452 H 0 3.349839 -7.371526 0.948232 H 0 2.565591 -5.692119 -1.578553 H 0 0.843384 -6.685879 0.840299 H 0 1.738156 -3.731797 0.389910 H 0 1.077405 -4.997157 3.127020 H 0 -0.265539 -4.677974 1.980869 H 0 7.482048 -0.359789 -0.643501 H 0 7.373378 -2.434256 -2.048386 H 0 4.285836 -2.282404 -1.632510 H 0 6.161378 -4.565098 -0.623235 H 0 5.131806 -2.472761 1.416814 H 0 7.918238 -3.841342 1.423820 H 0 6.471083 -4.854390 1.729975 H 0 3.836723 4.139385 1.844272 H 0 6.162969 3.230477 1.554238 H 0 5.093410 2.176016 -1.191121 H 0 6.259567 0.682062 1.306465 H 0 3.279125 0.724335 0.407484 H 0 4.101090 -1.163949 1.873934 H 0 2.832847 -0.161767 2.660998 H 0 -1.173708 5.929143 -1.148110 H 0 1.025562 5.977620 -2.275778 H 0 1.316449 2.945146 -1.618675 H 0 3.009767 5.278433 -0.403278 H 0 0.765566 3.756820 1.130439 H 0 2.436392 4.858538 2.574233 H 0 0.864359 5.738326 2.665079 H 0 -6.953232 2.688537 -3.202611 H 0 -6.020488 4.218951 -3.063707 H 0 -7.220567 3.783338 -1.806983 H 0 -3.319789 5.749103 -3.791110 H 0 -3.607020 3.991241 -3.982642 H 0 -1.987989 4.582061 -3.438186 H 0 -2.450177 5.925055 3.628991 H 0 -2.322893 5.684522 1.851200 H 0 -0.853236 5.573594 2.876649 H 0 -7.254334 -4.782274 0.068992 H 0 -7.495790 -4.628091 -1.702860 H 0 -8.271730 -3.457649 -0.585839 H 0 -7.952013 0.164401 -2.247691 H 0 -7.123691 -1.386190 -2.612685 H 0 -6.227994 0.160905 -2.737530 H 0 -5.751465 0.602735 4.780504 H 0 -5.836246 0.831724 3.001171 H 0 -4.643526 1.758539 3.965116 H 0 -0.300887 -3.499892 -2.862750 H 0 0.067115 -4.146196 -4.502042 H 0 0.993221 -4.722481 -3.078046 H 0 -4.332514 -5.314049 -3.242190 H 0 -4.559673 -3.757978 -4.101058 H 0 -5.142532 -3.933458 -2.406838 H 0 -5.731191 -7.886299 0.604742 H 0 -5.262814 -6.338013 -0.178131 H 0 -5.980320 -6.327269 1.460178 H 0 4.506178 -6.872182 -2.460849 H 0 5.954278 -7.753960 -1.870360 H 0 5.773661 -6.001344 -1.522851 H 0 1.715579 -8.860833 -2.827766 H 0 3.041288 -7.657645 -3.013506 H 0 1.330007 -7.142925 -3.187508 H 0 -0.746370 -2.174210 1.749686 H 0 0.805662 -2.206033 0.844286 H 0 0.639213 -1.172259 2.308508 H 0 6.010007 -2.879529 4.727100 H 0 5.432877 -4.411722 3.984900 H 0 4.961696 -2.837751 3.263285 H 0 4.300696 -0.817616 -2.871127 H 0 5.112895 -0.405928 -4.422462 H 0 5.359490 0.638400 -2.982047 H 0 4.221898 -4.651852 -4.214979 H 0 3.462188 -3.115060 -3.680880 H 0 3.339628 -4.581317 -2.651760 H 0 4.572138 5.364462 -1.079392 H 0 5.877240 4.407590 -1.860442 H 0 6.249490 5.998204 -1.117471 H 0 6.846828 1.539236 -2.660062 H 0 8.465371 2.129868 -2.128142 H 0 7.109324 3.289709 -2.365203 H 0 3.461429 0.345077 4.881370 H 0 4.348296 1.757594 4.235589 H 0 5.222970 0.508519 5.177187 H 0 -0.302722 4.537753 -5.193127 H 0 1.398720 4.747344 -4.671186 H 0 0.241753 6.104447 -4.508161 H 0 2.505609 2.243948 -3.552838 H 0 3.821772 2.350438 -2.334373 H 0 3.973719 3.216617 -3.899496 H 0 1.129725 8.066852 2.290749 H 0 1.306328 7.806062 0.529527 H 0 2.640045 8.562849 1.458262 |
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