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【求助】NBO计算不出来~~A bond orbital with an occupancy of 2.01805 electrons wa 已有6人参与
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| 计算NBO时出现A bond orbital with an occupancy of 2.01805 electrons was found!算不下去，请各位大侠支招~~谢谢了~~ |
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3楼2010-11-11 18:07:20
2楼2010-11-08 09:06:15
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%mem=800MB %nprocshared=2 Will use up to 2 processors via shared memory. %chk=a-d-nbo.chk -------------------------- #wb97xd/6-311++g** pop=nbo -------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,74=-58/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1,7; 99/5=1,9=1/99; ------- a-d-nbo ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 2.66022 1.97207 0.37494 C 1.31768 2.11006 0.09706 C 0.79547 0.91687 -0.31145 C 1.88707 -0.02515 -0.29282 C 3.03592 0.67211 0.13897 C -0.62979 0.64883 -0.68827 C 1.9963 -1.38698 -0.61113 C 4.28048 0.0526 0.26393 C -1.4652 0.11474 0.48039 C 3.22659 -2.00367 -0.49043 C 4.35818 -1.28959 -0.05621 H 3.27105 2.71224 0.66927 H 0.83114 3.06819 0.20519 H -0.67249 -0.08108 -1.50209 H -1.09746 1.56404 -1.05592 H 1.12237 -1.94316 -0.93177 H 5.15447 0.60104 0.59792 H -1.4313 0.87052 1.28657 H 3.32652 -3.05599 -0.73093 H 5.30982 -1.80197 0.02954 N -0.98851 -1.1916 0.91447 H -0.0427 -1.11407 1.27031 H -1.57531 -1.56163 1.65183 C -2.93623 0.03581 0.10761 O -3.43959 0.65314 -0.80729 O -3.6308 -0.73994 0.93212 H -4.57505 -0.72785 0.65851 O -6.00453 -0.23366 -0.28565 H -5.39765 0.27967 -0.8412 H -6.52477 -0.78325 -0.8724 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.660222 1.972074 0.374939 2 6 0 1.317677 2.110055 0.097059 3 6 0 0.795466 0.916869 -0.311449 4 6 0 1.887069 -0.025150 -0.292823 5 6 0 3.035919 0.672113 0.138967 6 6 0 -0.629785 0.648827 -0.688270 7 6 0 1.996296 -1.386978 -0.611133 8 6 0 4.280478 0.052595 0.263926 9 6 0 -1.465203 0.114735 0.480388 10 6 0 3.226587 -2.003668 -0.490429 11 6 0 4.358175 -1.289592 -0.056206 12 1 0 3.271051 2.712236 0.669274 13 1 0 0.831140 3.068185 0.205186 14 1 0 -0.672489 -0.081083 -1.502094 15 1 0 -1.097460 1.564042 -1.055923 16 1 0 1.122374 -1.943160 -0.931769 17 1 0 5.154467 0.601039 0.597919 18 1 0 -1.431301 0.870522 1.286573 19 1 0 3.326516 -3.055994 -0.730926 20 1 0 5.309815 -1.801972 0.029537 21 7 0 -0.988508 -1.191600 0.914467 22 1 0 -0.042703 -1.114067 1.270306 23 1 0 -1.575307 -1.561626 1.651827 24 6 0 -2.936229 0.035810 0.107614 25 8 0 -3.439593 0.653139 -0.807291 26 8 0 -3.630798 -0.739941 0.932123 27 1 0 -4.575047 -0.727845 0.658505 28 8 0 -6.004525 -0.233663 -0.285648 29 1 0 -5.397651 0.279674 -0.841198 30 1 0 -6.524771 -0.783251 -0.872399 --------------------------------------------------------------------- NATURAL BOND ORBITAL ANALYSIS: A bond orbital with an occupancy of 2.05950 electrons was found! Please check you input data. 1\1\GINC-CC3\SP\RwB97XD\6-311++G(d,p)\C11H14N2O3\HUANG\29-Sep-2010\0\\ #wb97xd/6-311++g** pop=nbo\\a-d-nbo\\0,1\N,0,2.660222,1.972074,0.37493 9\C,0,1.317677,2.110055,0.097059\C,0,0.795466,0.916869,-0.311449\C,0,1 .887069,-0.02515,-0.292823\C,0,3.035919,0.672113,0.138967\C,0,-0.62978 5,0.648827,-0.68827\C,0,1.996296,-1.386978,-0.611133\C,0,4.280478,0.05 2595,0.263926\C,0,-1.465203,0.114735,0.480388\C,0,3.226587,-2.003668,- 0.490429\C,0,4.358175,-1.289592,-0.056206\H,0,3.271051,2.712236,0.6692 74\H,0,0.83114,3.068185,0.205186\H,0,-0.672489,-0.081083,-1.502094\H,0 ,-1.09746,1.564042,-1.055923\H,0,1.122374,-1.94316,-0.931769\H,0,5.154 467,0.601039,0.597919\H,0,-1.431301,0.870522,1.286573\H,0,3.326516,-3. 055994,-0.730926\H,0,5.309815,-1.801972,0.029537\N,0,-0.988508,-1.1916 ,0.914467\H,0,-0.042703,-1.114067,1.270306\H,0,-1.575307,-1.561626,1.6 51827\C,0,-2.936229,0.03581,0.107614\O,0,-3.439593,0.653139,-0.807291\ O,0,-3.630798,-0.739941,0.932123\H,0,-4.575047,-0.727845,0.658505\O,0, -6.004525,-0.233663,-0.285648\H,0,-5.397651,0.279674,-0.841198\H,0,-6. 524771,-0.783251,-0.872399\\Version=EM64L-G09RevA.01\State=1-A\HF=-762 .7862128\RMSD=4.923e-09\Dipole=0.2954902,0.5893821,0.3012938\Quadrupol e=4.6289057,1.5621866,-6.1910923,9.2160618,7.5951228,3.4355902\PG=C01 [X(C11H14N2O3)]\\@ |
4楼2010-11-16 09:54:47
tephoon78
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5楼2011-03-18 10:33:37
