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kongtingyue

金虫 (小有名气)

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虫号: 871928

[交流] 【求助】这样的输出文件可用吗？

计算一个铜配合物出现好几次WARNING，但是能正常结束，结果可以用吗？

WARNING:  1 low occupancy (<1.9990e) core orbital  found on  C 1
         1 low occupancy (<1.9990e) core orbital  found on  C 2
         1 low occupancy (<1.9990e) core orbital  found on  C 3
         1 low occupancy (<1.9990e) core orbital  found on  C 4
         1 low occupancy (<1.9990e) core orbital  found on  C 7
         1 low occupancy (<1.9990e) core orbital  found on  C 8
         1 low occupancy (<1.9990e) core orbital  found on  C 9
         1 low occupancy (<1.9990e) core orbital  found on  C 10
         1 low occupancy (<1.9990e) core orbital  found on  C 12
         1 low occupancy (<1.9990e) core orbital  found on  C 25
         1 low occupancy (<1.9990e) core orbital  found on  C 26
         1 low occupancy (<1.9990e) core orbital  found on  C 27
         1 low occupancy (<1.9990e) core orbital  found on  C 28
         1 low occupancy (<1.9990e) core orbital  found on  C 31
         1 low occupancy (<1.9990e) core orbital  found on  C 32
         1 low occupancy (<1.9990e) core orbital  found on  C 33
         1 low occupancy (<1.9990e) core orbital  found on  C 34
         1 low occupancy (<1.9990e) core orbital  found on  C 36

WARNING:  Population inversion found on atom  C 1
         Population inversion found on atom  C 2
         Population inversion found on atom  C 3
         Population inversion found on atom  C 4
         Population inversion found on atom  C 5
         Population inversion found on atom  C 6
         Population inversion found on atom  C 7
         Population inversion found on atom  C 8
         Population inversion found on atom  C 9
         Population inversion found on atom  C 10
         Population inversion found on atom  C 12
         Population inversion found on atom  C 13
         Population inversion found on atom  N 21
         Population inversion found on atom  N 22
         Population inversion found on atom  C 25
         Population inversion found on atom  C 26
         Population inversion found on atom  C 27
         Population inversion found on atom  C 28
         Population inversion found on atom  C 29
         Population inversion found on atom  C 30
         Population inversion found on atom  C 31
         Population inversion found on atom  C 32
         Population inversion found on atom  C 33
         Population inversion found on atom  C 34
         Population inversion found on atom  C 36
         Population inversion found on atom  C 37
         Population inversion found on atom  N 45
         Population inversion found on atom  N 46

Structure accepted: RESONANCE keyword permits strongly delocalized structure

WARNING:  1 low occupancy (<1.9990e) core orbital  found on  C 1
         1 low occupancy (<1.9990e) core orbital  found on  C 2
         1 low occupancy (<1.9990e) core orbital  found on  C 3
         1 low occupancy (<1.9990e) core orbital  found on  C 4
         1 low occupancy (<1.9990e) core orbital  found on  C 7
         1 low occupancy (<1.9990e) core orbital  found on  C 8
         1 low occupancy (<1.9990e) core orbital  found on  C 9
         1 low occupancy (<1.9990e) core orbital  found on  C 10
         1 low occupancy (<1.9990e) core orbital  found on  C 12
         1 low occupancy (<1.9990e) core orbital  found on  C 25
         1 low occupancy (<1.9990e) core orbital  found on  C 26
         1 low occupancy (<1.9990e) core orbital  found on  C 27
         1 low occupancy (<1.9990e) core orbital  found on  C 28
         1 low occupancy (<1.9990e) core orbital  found on  C 31
         1 low occupancy (<1.9990e) core orbital  found on  C 32
         1 low occupancy (<1.9990e) core orbital  found on  C 33
         1 low occupancy (<1.9990e) core orbital  found on  C 34
         1 low occupancy (<1.9990e) core orbital  found on  C 36

         --- Apparent excited state configuration ---
The following "inverted" NBO labels reflect the actual hybrid overlap:

               NBO 598 has been relabelled BD

               NBO 124 has been relabelled LP*

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