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faqianliu

银虫 (小有名气)

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专业: 无机纳米化学

[交流] 【求助】关于一个配合物的自旋多重度和P原子的警告已有4人参与

想了想，还是放在新手直通车吧，因为问题可能非常初级

算一个一价铜配合物的TD，利用GV生成GJF文件，显示自旋多重度为2，但是我怎么感觉一价Cu的话，应该是d(10)，应该是闭壳层啊，不解，高手给指点下

另，按自旋多重度为2计算的话，2个P原子都出现警告，高手给看看是什么原因造成的
输入文件：
%chk=C:\l.chk
# b3lyp/lanl2dz td

test

0 2
Cu                4.08380000 8.63430000 2.60870000
Br                3.47340000 6.21750000 2.27300000
P                6.06510000 8.74430000 3.68540000
P                3.62740000 9.76340000 0.68030000
N                2.67350000 9.22570000 3.98310000
N                1.56050000 10.26900000 5.57920000
C                6.79690000 13.06170000 5.29520000
H                6.97980000 13.92570000 5.58740000
C                6.61790000 11.95650000 6.19640000
H                6.64930000 12.11570000 7.11200000
C                6.40310000 10.68200000 5.75910000
H                6.29030000 9.99620000 6.37630000
C                6.35050000 10.39030000 4.37140000
C                6.46350000 11.48790000 3.50290000
H                6.38790000 11.34260000 2.58730000
C                6.67300000 12.72950000 3.94020000
H                6.73980000 13.41160000 3.31080000
C                5.25980000 6.20810000 6.78300000
H                4.49480000 5.86840000 7.18760000
C                5.13200000 7.09100000 5.70800000
H                4.29020000 7.33860000 5.40140000
C                6.27820000 7.59880000 5.09280000
C                7.49900000 7.20220000 5.58940000
H                8.28040000 7.54320000 5.21340000
C                7.58160000 6.30030000 6.63990000
H                8.41350000 6.00600000 6.93420000
C                6.45020000 5.84820000 7.23870000
H                6.51100000 5.28100000 7.97240000
C                9.88480000 7.74910000 1.31610000
H                10.64150000 7.51540000 0.82970000
C                8.72600000 7.04810000 1.14450000
H                8.68530000 6.34200000 0.53950000
C                7.61000000 7.40560000 1.88430000
H                6.82600000 6.91800000 1.77390000
C                7.61290000 8.42110000 2.74870000
C                8.79790000 9.14110000 2.93880000
H                8.81570000 9.84080000 3.55190000
C                9.94070000 8.82780000 2.22960000
H                10.72590000 9.31280000 2.34820000
C                1.92180000 9.60330000 0.08990000
C                1.38140000 8.32760000 -0.06540000
H                1.89620000 7.59380000 0.18190000
C                0.15160000 8.10910000 -0.55590000
H                -0.14390000 7.24390000 -0.72550000
C                -0.71150000 9.25090000 -0.81750000
H                -1.58950000 9.13350000 -1.10150000
C                -0.22200000 10.43450000 -0.63970000
H                -0.75140000 11.17720000 -0.81950000
C                1.10300000 10.62010000 -0.17980000
H                1.41550000 11.48920000 -0.06130000
C                4.51350000 12.38720000 -0.05720000
H                4.92350000 12.01330000 -0.80320000
C                3.82750000 11.55480000 0.82560000
C                3.28810000 12.21540000 1.95580000
H                2.84550000 11.70640000 2.59750000
C                3.38250000 13.51390000 2.14180000
H                2.99090000 13.90550000 2.88980000
C                4.07030000 14.30710000 1.21800000
H                4.15740000 15.22290000 1.35500000
C                4.60040000 13.72990000 0.14100000
H                5.03810000 14.25530000 -0.48840000
C                6.13310000 8.55880000 -3.00010000
H                6.64030000 8.26190000 -3.71950000
C                6.67110000 8.61690000 -1.76780000
H                7.56540000 8.39330000 -1.64520000
C                5.89640000 9.01220000 -0.67030000
H                6.29030000 9.05770000 0.17170000
C                4.58180000 9.33180000 -0.80930000
C                4.05730000 9.30150000 -2.07230000
H                3.16370000 9.52760000 -2.19900000
C                4.83780000 8.93770000 -3.18000000
H                4.47290000 8.95540000 -4.03420000
C                1.38730000 8.68000000 4.06280000
H                1.03330000 7.99790000 3.54170000
C                0.75770000 9.36340000 5.07440000
H                -0.11360000 9.20670000 5.36060000
C                2.69380000 10.15530000 4.90890000
H                3.43780000 10.68710000 5.07850000

1 2 1.0 3 1.0 4 1.0 5 1.0
2
3 13 1.0 22 1.0 35 1.0
4 40 1.0 53 1.0 68 1.0
5 73 1.0 77 1.0
6 75 1.0 77 1.0
7 8 1.0 9 1.0 16 1.0
8
9 10 1.0 11 1.0
10
11 12 1.0 13 1.0
12
13 14 1.0
14 15 1.0 16 1.0
15
16 17 1.0
17
18 19 1.0 20 1.0 27 1.0
19
20 21 1.0 22 1.0
21
22 23 1.0
23 24 1.0 25 1.0
24
25 26 1.0 27 1.0
26
27 28 1.0
28
29 30 1.0 31 1.0 38 1.0
30
31 32 1.0 33 1.0
32
33 34 1.0 35 1.0
34
35 36 1.0
36 37 1.0 38 1.0
37
38 39 1.0
39
40 41 1.0 49 1.0
41 42 1.0 43 1.0
42
43 44 1.0 45 1.0
44
45 46 1.0 47 1.0
46
47 48 1.0 49 1.0
48
49 50 1.0
50
51 52 1.0 53 1.0 60 1.0
52
53 54 1.0
54 55 1.0 56 1.0
55
56 57 1.0 58 1.0
57
58 59 1.0 60 1.0
59
60 61 1.0
61
62 63 1.0 64 1.0 71 1.0
63
64 65 1.0 66 1.0
65
66 67 1.0 68 1.0
67
68 69 1.0
69 70 1.0 71 1.0
70
71 72 1.0
72
73 74 1.0 75 1.0
74
75 76 1.0
76
77 78 1.0
78

计算结果

Rotational constants (GHZ):    0.0777527    0.0571545    0.0554375
Standard basis: LANL2DZ (5D, 7F)
There are 481 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
481 basis functions,  1246 primitive gaussians, 483 cartesian basis functions
159 alpha electrons    158 beta electrons
   nuclear repulsion energy    5559.8336536495 Hartrees.

Warning!  P  atom 3 may be hypervalent but has no d functions.
Warning!  P  atom 4 may be hypervalent but has no d functions.

NAtoms= 78 NActive= 78 NUniq= 78 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=T
One-electron integrals computed using PRISM.
1 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 42486 NPrTT=  308207 LenC2= 37169 LenP2D=  137146.
LDataN:  DoStor=F MaxTD1= 5 Len=  102
LDataN:  DoStor=T MaxTD1= 5 Len=  102
NBasis= 481 RedAO= T  NBF= 481
NBsUse= 481 1.00D-06 NBFU= 481
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
HarFok:  IExCor= 402 AccDes= 0.00D+00 IRadAn=       5 IDoV=1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Initial guess orbital symmetries:
Alpha Orbitals:
   Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A)
   Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Beta  Orbitals:
   Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A)
   Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state of the initial guess is 2-A.
of initial guess= 0.7500

请高手心情好的时候就以上两个问题给指点下，谢谢！
看不懂faq的人爬过

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1楼2010-05-11 16:16:46

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

zhangmt

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我叫MT

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yzcluster(金币+3): 2010-05-12 18:01:11

这个不是软件分析的错误，要么你的结构有疑问，要么你的电子数算错了。
假设你的结构没问题，两个P配体电子数成对了，咪唑是丢了1一个H过来跟Cu成σ配位的，也成对了。那么再带来的Br就出现称单电子了。所以总数电子一定是奇数的，多重度只能是2/4/6/8之类的。或者说，Cu与Br成σ配位或者成离子键都好，可以配对，那么咪唑丢了一个H来配位，少了一个电子，自然也出现成单电子了。总之电子个数肯定是单数。
那么单独的这个电子总要找地方分布的。可选的地方也就是N/P/Br上面。然而P价层已满，你的lanl2dz基组没有极化和弥散函数，没地方放这个电子了，所以才会有那个警告的信息。如你所言，给他加一个弥散函数就应该没有这个警告信息了。
如果你非要认为你的结构是闭壳层的——比如你有实验证据，那么你就要考虑一下那个咪唑环上β位的N上是不是还应该接着一个H原子了——这样咪唑应该是以N的孤对电子去配位Cu的，总体电子数才会是偶数——这看着不怎么合理，跟你的图示也有冲突，但由于你的结构从单晶中来，是不会有H原子的信息的，也不排除这个可能。
总体上看，应该就是开壳层的。多重度应该用2/4/6/8之类的去试试看。

[ Last edited by zhangmt on 2010-5-13 at 13:36 ]

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一群自以为正义凛然的年轻人将一切不能以科学解释的事情定性为封建迷信并大刀阔斧地进行消灭，其实这是修养不足学识浅薄的一种体现，也是可恶的偏执和愚蠢的自以

8楼2010-05-12 11:15:23

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lihb734

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小木虫(金币+0.5):给个红包，谢谢回帖交流
yzcluster(金币+2): 2010-05-12 18:00:43

1)你对多重度的认识是对，但软件误以为Cu为+2价，因为它要稳定一些。
2）
Warning! P atom 3 may be hypervalent but has no d functions.
Warning! P atom 4 may be hypervalent but has no d functions. 希望你采用更好的基组，比如6-31+G*

[ Last edited by lihb734 on 2010-5-11 at 18:07 ]

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前途光明，出路难觅！

2楼2010-05-11 18:05:48

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