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hxqiuling

金虫 (小有名气)

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[交流] 【求助】急寻大侠帮助!!!麻烦帮我看看Tc-配合物的频率和NBO结果为什么这样了啊!!

各位好!麻烦帮我看看我计算的Tc-配合物的频率和NBO结果为什么这样了啊!!

第一个问题:
优化频率计算的输入文件如下:
% nproclinda=2
% nprocshared=4
% chk=mdp-tc1-4
% mem=800mb
# ub3lyp/lanl2dz  opt freq=noram

mdp-tc1 charge=-2 s=4

  -2  4
c 0 3.536957 -0.661240 -0.928772
p 0 2.528488 0.836655 -1.321152
p 0 2.537613 -1.772568 0.157898
o 0 2.994400 -3.232971 -0.102936
o 0 0.830719 -1.832153 -0.203430
o 0 2.981750 1.362579 -2.709534
o 0 0.816757 0.560410 -1.549271
o 0 2.745026 -1.602539 1.873795
o 0 2.751816 2.218185 -0.290253
c 0 -3.670593 -0.137314 0.661087
p 0 -2.872955 -0.018341 -1.001282
p 0 -2.349274 -0.085876 1.952118
o 0 -1.966614 1.468369 2.628143
o 0 -0.861588 -0.905121 1.540848
o 0 -3.775665 -0.769196 -2.017517
o 0 -1.340347 -0.842178 -1.160812
o 0 -2.851761 -0.884628 3.184525
o 0 -2.741241 1.567703 -1.698105
tc 0 -0.016663 -0.141525 0.013474
o 0 -0.853485 1.534439 0.195450
o 0 1.287369 0.526947 1.195328
h 0 4.484070 -0.373535 -0.427689
h 0 3.761246 -1.196274 -1.874527
h 0 3.720367 -1.484512 1.999146
h 0 2.177414 2.924423 -0.680542
h 0 -4.199387 -1.110977 0.733185
h 0 -4.392900 0.691467 0.808000
h 0 -2.843765 1.909653 2.755478
h 0 -2.183533 1.444885 -2.506790
h 0 -0.164871 2.219879 0.008011
h 0 0.803314 0.878372 1.983887

频率输出结果全部都是" nan":
Full mass-weighted force constant matrix:
Low frequencies ---    nan    nan    nan    nan    nan    nan
Low frequencies ---    nan    nan    nan
Diagonal vibrational polarizability:
         nan          nan          nan
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
                  1                   2                   3
               ?A                   ?A                   ?A
Frequencies --       nan                   nan                   nan
Red. masses --    -nan                -nan                -nan
Frc consts  --       nan                   nan                   nan
IR Inten --    -nan                -nan                -nan
Atom AN    X    Y    Z       X    Y    Z       X    Y    Z
  1 6    -nan -nan -nan    -nan -nan -nan    -nan -nan -nan
  2  15    -nan -nan -nan    -nan -nan -nan    -nan -nan -nan
  3  15    -nan -nan -nan    -nan -nan -nan    -nan -nan -nan
  4 8    -nan -nan -nan    -nan -nan -nan    -nan -nan -nan
  5 8    -nan -nan -nan    -nan -nan -nan    -nan -nan -nan
  6 8    -nan -nan -nan    -nan -nan -nan    -nan -nan -nan
  7 8    -nan -nan -nan    -nan -nan -nan    -nan -nan -nan
  8 8    -nan -nan -nan    -nan -nan -nan    -nan -nan -nan
  9 8    -nan -nan -nan    -nan -nan -nan    -nan -nan -nan
10 6    -nan -nan -nan    -nan -nan -nan    -nan -nan -nan
11  15    -nan -nan -nan    -nan -nan -nan    -nan -nan -nan
12  15    -nan -nan -nan    -nan -nan -nan    -nan -nan -nan
13 8    -nan -nan -nan    -nan -nan -nan    -nan -nan -nan
14 8    -nan -nan -nan    -nan -nan -nan    -nan -nan -nan
15 8    -nan -nan -nan    -nan -nan -nan    -nan -nan -nan
16 8    -nan -nan -nan    -nan -nan -nan    -nan -nan -nan
17 8    -nan -nan -nan    -nan -nan -nan    -nan -nan -nan
18 8    -nan -nan -nan    -nan -nan -nan    -nan -nan -nan
19  43    -nan -nan -nan    -nan -nan -nan    -nan -nan -nan
20 8    -nan -nan -nan    -nan -nan -nan    -nan -nan -nan
21 8    -nan -nan -nan    -nan -nan -nan    -nan -nan -nan
22 1    -nan -nan -nan    -nan -nan -nan    -nan -nan -nan
23 1    -nan -nan -nan    -nan -nan -nan    -nan -nan -nan
24 1    -nan -nan -nan    -nan -nan -nan    -nan -nan -nan
25 1    -nan -nan -nan    -nan -nan -nan    -nan -nan -nan
26 1    -nan -nan -nan    -nan -nan -nan    -nan -nan -nan
27 1    -nan -nan -nan    -nan -nan -nan    -nan -nan -nan
28 1    -nan -nan -nan    -nan -nan -nan    -nan -nan -nan
29 1    -nan -nan -nan    -nan -nan -nan    -nan -nan -nan
30 1    -nan -nan -nan    -nan -nan -nan    -nan -nan -nan
31 1    -nan -nan -nan    -nan -nan -nan    -nan -nan -nan

第二个问题,在优化的结构基础上作NBo计算,输入文件如下:
% nproclinda=2
% nprocshared=4
% mem=2gb
# b3lyp/lanl2dz  pop=nboread

tc-mdp1-cc nboread

-2 4
c,0,3.4318364315,-0.7689990722,-1.3635636894
p,0,2.8372364131,1.0093493662,-1.5291459532
p,0,2.7072023657,-1.8759499705,-0.0192249559
o,0,3.2069871473,-3.3755367092,-0.1782478292
o,0,1.0547460795,-1.5933830655,-0.0548317228
o,0,3.428802288,1.7094142717,-2.8278041638
o,0,1.1676467175,0.9290969225,-1.386876729
o,0,3.2157468332,-1.1611246247,1.4488903495
o,0,3.3126022763,1.8041058503,-0.0914044684
c,0,-3.6739438057,-0.5949027049,0.6124233145
p,0,-3.0814666551,-0.2287225447,-1.1404032982
p,0,-2.6584694227,-0.0042092801,2.0833320594
o,0,-2.6888409655,1.7048291865,2.0253502699
o,0,-1.0683731932,-0.3705897755,1.6942750275
o,0,-3.9804091834,-0.9732224869,-2.2180963136
o,0,-1.4370783078,-0.5573334733,-1.1309486395
o,0,-3.22595705,-0.5702646262,3.4559589065
o,0,-3.1602143915,1.4743195221,-1.2756113939
tc,0,0.0217721694,0.1227646048,0.0674055317
o,0,-0.9591073207,1.9653428032,0.1116576906
o,0,1.453529537,0.8152940111,1.420132059
h,0,4.516798812,-0.744222092,-1.216415928
h,0,3.2179092937,-1.2565221879,-2.3202714108
h,0,2.6104798511,-0.3859978821,1.6883503782
h,0,2.6642147739,1.6177976834,0.6688501285
h,0,-3.7397290453,-1.6842574134,0.7002395645
h,0,-4.6795921287,-0.1727754902,0.7118300124
h,0,-2.0094709869,2.0665936876,1.3614554703
h,0,-2.3416924124,1.8967860517,-0.8559169505
h,0,-0.3474408452,2.6382085998,-0.2501036743
h,0,0.9967793986,1.0143256884,2.26247467

$nbo bndidx $end

Natural Bond Orbitals (Summary)中显示的Tc-O键不全,应该有6个,但只出现了3个.我又换了其它方法做了,也是显示不全Tc-O键的信息,而且每种方法显示的键不一样,比如这个显示了Tc-O1和Tc-O2,而那个却显示了Tc-O3和Tc-O4.(不知道我说的是否明白了?)

请高手帮忙解答一下吧,谢谢啦!

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