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用b3lyp泛函 gfinput pop=(full,nboread)关键词计算了优化后的铀酰分子轨道，请问HOMO LUMO轨道各是哪个？第一次算，不大会用，麻烦老师。
Natural Bond Orbitals (Summary):
Principal Delocalizations
NBO Occupancy Energy (geminal,vicinal,remote)
====================================================================================
Molecular unit 1 (O2U)
1. BD ( 1) U 1 - O 2 1.91288 -1.14353 143(g),140(g),28(g),71(g)
69(g),39(g),31(g),53(g)
23(g),46(g),63(g),68(g)
24(g),36(g),131(v)
2. BD ( 2) U 1 - O 2 1.98388 -0.91512 144(g),132(v)
3. BD ( 3) U 1 - O 2 1.98388 -0.91512 145(g),133(v)
4. BD ( 1) U 1 - O 3 1.91288 -1.14353 140(g),143(g),28(g),71(g)
69(g),39(g),31(g),53(g)
23(g),46(g),63(g),68(g)
24(g),36(g),122(v)
5. BD ( 2) U 1 - O 3 1.98388 -0.91512 141(g),123(v)
6. BD ( 3) U 1 - O 3 1.98388 -0.91512 142(g),124(v)
7. CR ( 1) U 1 1.99992 -12.01676 140(g),143(g)
8. CR ( 2) U 1 1.96984 -2.90161 140(g),143(g),22(g),69(g)
71(g),28(g)
9. CR ( 3) U 1 1.99998 -7.96625
10. CR ( 4) U 1 1.98044 -1.56460 142(g),145(g),25(g)
11. CR ( 5) U 1 1.99998 -7.96625
12. CR ( 6) U 1 1.98044 -1.56460 141(g),144(g),26(g)
13. CR ( 7) U 1 1.99981 -7.90232 140(g),143(g)
14. CR ( 8) U 1 1.67986 -1.37670 140(g),143(g),23(g),125(v)
134(v),47(g),30(g)
15. CR ( 9) U 1 1.99984 -4.44810
16. CR ( 10) U 1 1.99994 -4.41741
17. CR ( 11) U 1 1.99994 -4.41741
18. CR ( 12) U 1 1.99984 -4.44815
19. CR ( 13) U 1 1.99938 -4.39721 140(g),143(g)
20. CR ( 1) O 2 1.99980 -19.43264 22(v),23(v),28(v),140(g)
21. CR ( 1) O 3 1.99980 -19.43264 22(v),23(v),28(v),143(g)
22. LP*( 1) U 1 0.03777 -0.03387
23. LP*( 2) U 1 0.02589 0.06838
24. LP*( 3) U 1 0.00115 1.64212
25. LP*( 4) U 1 0.00093 -0.17482
26. LP*( 5) U 1 0.00093 -0.17482
27. LP*( 6) U 1 0.00016 -0.22392
28. LP*( 7) U 1 0.00016 6.42506
29. LP*( 8) U 1 0.00016 -0.22349
30. LP*( 9) U 1 0.00006 0.78925
31. LP*( 10) U 1 0.00006 9.12319
32. LP ( 1) O 2 1.96660 -1.47893 22(v),23(v),69(v),143(v)
24(v),31(v),46(v),63(v)
71(v),53(v)
33. LP ( 1) O 3 1.96660 -1.47893 22(v),23(v),69(v),140(v)
24(v),31(v),46(v),63(v)
71(v),53(v)
34. RY*( 1) U 1 0.00004 3.54275
35. RY*( 2) U 1 0.00004 3.54275
36. RY*( 3) U 1 0.00003 6.30646
37. RY*( 4) U 1 0.00000 111.52164
38. RY*( 5) U 1 0.00000 54.42893
39. RY*( 6) U 1 0.00000 38.89498
40. RY*( 7) U 1 0.00000 0.83373
41. RY*( 8) U 1 0.00000 0.73073
42. RY*( 9) U 1 0.00000 6.76124
43. RY*( 10) U 1 0.00000 21.28321
44. RY*( 11) U 1 0.00000 111.52164
45. RY*( 12) U 1 0.00000 54.42893
46. RY*( 13) U 1 0.00000 4.45072
47. RY*( 14) U 1 0.00000 1.21331
48. RY*( 15) U 1 0.00000 1.21554
49. RY*( 16) U 1 0.00000 7.01305
50. RY*( 17) U 1 0.00000 21.48760
51. RY*( 18) U 1 0.00000 111.43544
52. RY*( 19) U 1 0.00000 54.46794
53. RY*( 20) U 1 0.00000 35.67075
54. RY*( 21) U 1 0.00000 0.26550
55. RY*( 22) U 1 0.00000 2.18774
56. RY*( 23) U 1 0.00000 6.17601
57. RY*( 24) U 1 0.00000 0.53228
58. RY*( 25) U 1 0.00000 2.05858
59. RY*( 26) U 1 0.00000 6.25375
60. RY*( 27) U 1 0.00000 0.53228
61. RY*( 28) U 1 0.00000 2.05858
62. RY*( 29) U 1 0.00000 6.25375
63. RY*( 30) U 1 0.00000 141.40560
64. RY*( 31) U 1 0.00000 0.26598
65. RY*( 32) U 1 0.00000 2.18795
66. RY*( 33) U 1 0.00000 6.17638
67. RY*( 34) U 1 0.00000 601.46267
68. RY*( 35) U 1 0.00000 2.72816
69. RY*( 36) U 1 0.00000 12.96020
70. RY*( 37) U 1 0.00000 126.66849
71. RY*( 38) U 1 0.00000 29.21800
72. RY*( 39) U 1 0.00001 3.95502
73. RY*( 40) U 1 0.00000 0.74507
74. RY*( 41) U 1 0.00000 1.20975
75. RY*( 42) U 1 0.00000 3.35728
76. RY*( 43) U 1 0.00000 0.74507
77. RY*( 44) U 1 0.00000 1.20975
78. RY*( 45) U 1 0.00000 3.35728
79. RY*( 46) U 1 0.00000 -0.63783
80. RY*( 47) U 1 0.00000 0.35056
81. RY*( 48) U 1 0.00000 1.01471
82. RY*( 49) U 1 0.00000 3.60787
83. RY*( 50) U 1 0.00000 -0.63782
84. RY*( 51) U 1 0.00000 0.35059
85. RY*( 52) U 1 0.00000 1.01488
86. RY*( 53) U 1 0.00000 3.60802
87. RY*( 54) U 1 0.00000 -0.64897
88. RY*( 55) U 1 0.00000 0.35259
89. RY*( 56) U 1 0.00000 1.01547
90. RY*( 57) U 1 0.00000 3.59665
91. RY*( 58) U 1 0.00000 -0.64897
92. RY*( 59) U 1 0.00000 0.35259
93. RY*( 60) U 1 0.00000 1.01547
94. RY*( 61) U 1 0.00000 3.59665
95. RY*( 62) U 1 0.00000 0.83373
96. RY*( 63) U 1 0.00000 0.73073
97. RY*( 64) U 1 0.00000 12.66186
98. RY*( 65) U 1 0.00000 4.56001
99. RY*( 66) U 1 0.00000 6.76124
100. RY*( 67) U 1 0.00000 12.70733
101. RY*( 68) U 1 0.00000 4.56001
102. RY*( 69) U 1 0.00000 21.28321
103. RY*( 70) U 1 0.00000 12.70733
104. RY*( 71) U 1 0.00000 1.98471
105. RY*( 72) U 1 0.00000 5.40467
106. RY*( 73) U 1 0.00000 12.75411
107. RY*( 74) U 1 0.00000 1.98499
108. RY*( 75) U 1 0.00000 5.40470
109. RY*( 76) U 1 0.00000 12.75204
110. RY*( 77) U 1 0.00000 2.05130
111. RY*( 78) U 1 0.00000 5.56235
112. RY*( 79) U 1 0.00000 12.75438
113. RY*( 80) U 1 0.00000 2.05130
114. RY*( 81) U 1 0.00000 5.56235
115. RY*( 82) U 1 0.00000 12.75438
116. RY*( 83) U 1 0.00000 2.03836
117. RY*( 84) U 1 0.00000 5.54581
118. RY*( 85) U 1 0.00000 12.73619
119. RY*( 86) U 1 0.00000 2.03823
120. RY*( 87) U 1 0.00000 5.54694
121. RY*( 88) U 1 0.00000 12.73592
122. RY*( 1) O 2 0.00262 0.86425
123. RY*( 2) O 2 0.00168 0.69874
124. RY*( 3) O 2 0.00168 0.69874
125. RY*( 4) O 2 0.00035 1.14837
126. RY*( 5) O 2 0.00002 2.17287
127. RY*( 6) O 2 0.00000 1.76904
128. RY*( 7) O 2 0.00000 1.76904
129. RY*( 8) O 2 0.00000 1.34267
130. RY*( 9) O 2 0.00000 1.34267
131. RY*( 1) O 3 0.00262 0.86425
132. RY*( 2) O 3 0.00168 0.69874
133. RY*( 3) O 3 0.00168 0.69874
134. RY*( 4) O 3 0.00035 1.14837
135. RY*( 5) O 3 0.00002 2.17287
136. RY*( 6) O 3 0.00000 1.76904
137. RY*( 7) O 3 0.00000 1.76904
138. RY*( 8) O 3 0.00000 1.34267
139. RY*( 9) O 3 0.00000 1.34267
140. BD*( 1) U 1 - O 2 0.26075 -0.28364 143(g),22(g),28(g),39(g)
71(g),69(g),31(g),53(g)
68(g),46(g),125(g),63(g)
23(g),36(g),70(g),30(g)
122(g),24(g),126(g),134(v)
141. BD*( 2) U 1 - O 2 0.02377 -0.42681
142. BD*( 3) U 1 - O 2 0.02377 -0.42681
143. BD*( 1) U 1 - O 3 0.26075 -0.28364 140(g),22(g),28(g),39(g)
71(g),69(g),31(g),53(g)
68(g),46(g),134(g),63(g)
23(g),36(g),70(g),30(g)
131(g),24(g),135(g),125(v)
144. BD*( 2) U 1 - O 3 0.02377 -0.42681
145. BD*( 3) U 1 - O 3 0.02377 -0.42681
这是NBO Summary
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发表于 Post on 2015-6-28 23:02:06
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发表于 Post on 2015-6-29 07:46:42
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