| 查看: 939 | 回复: 2 | ||
[求助]
NBO计算不出来! Please check you input data.
|
|
NBO计算不出来，最后out文件显示： NATURAL BOND ORBITAL ANALYSIS: A bond orbital with an occupancy of 2.31812 electrons was found! Please check you input data. 我的输入文件为： %chk=NM112.chk %nprocshared=12 %mem=4000MB # m062x/6-311+g(d,p) pop=nbo NM112 0 1 C -4.73913300 2.65737700 0.09211400 C -4.90341300 1.24221700 0.25920600 N -3.59775000 3.26787400 0.28445500 C -2.48489200 2.53577900 0.59350900 C -0.10149700 2.37205000 0.68931000 C -1.24477500 3.15904400 0.52068400 N -2.60482000 1.14240300 0.85099400 C -3.82072400 0.49298800 0.59806100 C -3.79477800 -0.95319900 0.63841900 C -2.63573800 -1.61526800 0.89306900 C -0.28150200 1.04983000 1.11316100 C -1.47566900 0.40628800 1.08499000 N -1.46238300 -0.97586500 1.14961600 C -0.19744000 -1.71637800 1.07675600 C 0.93596500 0.35474100 1.02840200 C 0.99289700 -1.06247800 0.92534800 N 3.04379400 0.86215600 0.07280800 C 1.83425900 1.25693900 0.54039600 C 3.25818800 -0.48428400 0.03382400 C 2.32876800 -1.48296800 0.48477200 C 2.68451500 -2.84741200 0.29323700 N 3.80044200 -3.29514600 -0.25348400 C 4.69448300 -2.34155900 -0.66091000 C 4.45168700 -0.96801600 -0.54051700 C 5.95817300 -2.48836500 -1.30368500 C 6.42520900 -1.21069200 -1.54021800 N 5.51513200 -0.29679900 -1.09175100 N 1.23444800 2.50294200 0.40497300 N -5.82203200 3.39735000 -0.27440200 O 1.74870100 -3.74528900 0.65769500 C -4.99416400 -1.68305500 0.11777200 C -5.21622300 -1.35703600 -1.36431500 N -6.49201000 -1.34273000 -1.78526800 O -4.28145900 -1.13195400 -2.13833400 O 3.82666200 1.75200600 -0.58314400 H -5.85965900 0.78445100 0.04580300 H -1.22474400 4.19830700 0.22002900 H -2.57025200 -2.69577300 0.83940400 H -0.34648300 -2.78344700 1.04139200 H 6.46618500 -3.41312500 -1.53889100 H 7.34758700 -0.88611300 -2.00082800 H 5.54139500 0.71946900 -1.09898900 H 1.63087600 3.26450100 -0.13778900 H -5.60457800 4.35172800 -0.53774900 H -6.46384800 2.93316200 -0.90764500 H 2.02836800 -4.67884600 0.41817300 H -4.83069300 -2.76512600 0.18815100 H -5.90494300 -1.45828400 0.68840000 H -6.68815900 -1.13949800 -2.75800000 H -7.26839900 -1.51731900 -1.16401100 O -2.02095000 0.69616100 -1.83748700 H -1.17617600 0.29675900 -2.13408600 H -2.73763900 0.07779000 -2.05972500 O -2.68438400 3.25319300 -2.58789200 H -2.90417800 3.71033700 -1.75846100 H -2.34763200 2.37536800 -2.29779100 O 0.48770400 -0.47602100 -2.04659500 H 1.03992700 0.34314900 -2.13449900 H 1.08713000 -1.20025000 -2.32658100 O -1.64435300 -2.42939600 -1.63121800 H -1.00158400 -1.69196400 -1.60463700 H -2.48734600 -2.06140000 -1.94797700 O -5.16729100 1.73735500 -2.78494700 H -4.78003200 0.85925300 -2.92616900 H -4.41874300 2.35816700 -2.90213700 O 2.14173100 1.62620900 -2.61901600 H 2.59960400 1.08711500 -3.29732100 H 2.85499900 1.79760400 -1.93299400 O 0.30027600 3.67791400 -2.05273900 H -0.55527200 3.70325200 -2.51294300 H 0.86376900 3.03443600 -2.52550400 O 0.29489100 -4.32278900 -1.72997300 H 0.53562500 -3.95735100 -0.85651200 H -0.56650600 -3.90191900 -1.92640300 O 1.94714100 -6.17453700 -0.36484400 H 1.29362100 -6.00840600 -1.06632000 H 2.80570100 -6.31923500 -0.81795400 O 2.18565400 -2.65082100 -2.84296800 H 1.50749700 -3.35171100 -2.71488400 H 2.84946100 -2.84976000 -2.16005500 O 3.62380900 -0.41204100 -3.84607100 H 4.33187900 -0.48429100 -3.18592700 H 3.11048600 -1.23639400 -3.75982700 O 4.43775900 -5.78955200 -1.44148800 H 4.30575000 -4.92883300 -0.97848100 H 4.53969900 -5.57651000 -2.37887100 看到有人说这是G09某些版本的BUG，需要价格FIXDM关键词（然后我并不知道如何加入），具体该如何解决呢，望各位大神赐教！！！！ @jiewei |
回复此楼» 猜你喜欢
求助ORCA计算单点能的输入输出文件
已经有0人回复
-
中教金源的流动池
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有233人回复
-
RSC ADV状态问题
已经有4人回复
-
湖南大学招收锂离子电池、离子液体、高分子与凝胶材料、电催化方向博士生多名
已经有7人回复
-
南京大学蔡亮课题组诚招2026年申请-考核制博士生2-3名（电解水制氢，XAFS谱学等）
已经有32人回复
-
需要一个圆偏振光诱导化学反应，请问使用圆偏振光作为光源，应该需要哪些设备搭建
已经有0人回复
-
求助各位大佬配位化学学习教材！！！
已经有0人回复
-
大连海事大学国家级人才团队2026年博士研究生招生启事
已经有10人回复
-
内蒙古大学青年长江学者王蕾教授课题组2026年博士招聘，2-3人
已经有11人回复
-
多相催化-2026年CSC博士及洪堡合作博士后招生！
已经有0人回复
2楼2017-05-28 14:50:50
3楼2017-05-28 14:52:05