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木虫 (著名写手)

应助: 12 (小学生)
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虫号: 355942
注册: 2007-04-26
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[求助] 请问高斯频率计算的虚频怎么看？已有1人参与

实在是菜鸟一个，请大家不吝指教

我的目的就是算一下分子的LUMO,HOMO这种，根据我所了解的知识（如有不对，敬请斧正），要先优化分子结构，再进行频率计算，最后才能算能量，得出LUMO,HOMO。

我现在用乙烯分子进行了结构优化（设置如图1所示）

再进行频率计算，得到的结果如下，想请问虚频在哪里看？（估计乙烯这么简单不会有吧，那么请告诉我应该是在哪里出现，谢谢！）

Title Card Required
Freq    RB3LYP                                                    6-31G(d)
Number of atoms                         I             6
Info1-9                                  I N=          9
      21       20          0          0          0       100
         6       18       -502
Full Title                               C N=          2
Title Card Required
Route                                     C N=          4
# freq b3lyp/6-31g(d) geom=connectivity pop=reg
Charge                                  I             0
Multiplicity                            I             1
Number of electrons                      I             16
Number of alpha electrons                I             8
Number of beta electrons                I             8
Number of basis functions                I             38
Number of independent functions          I             38
Number of point charges in /Mol/          I             0
Number of translation vectors             I             0
Atomic numbers                            I N=          6
         6          1          1          6          1          1
Nuclear charges                         R N=          6
  6.00000000E+00  1.00000000E+00  1.00000000E+00  6.00000000E+00  1.00000000E+00
  1.00000000E+00
Current cartesian coordinates             R N=       18
  0.00000000E+00  1.25747780E+00  0.00000000E+00  1.74552285E+00  2.34237720E+00
  0.00000000E+00 -1.74545055E+00  2.34245999E+00  0.00000000E+00 -1.53991530E-16
-1.25747780E+00  0.00000000E+00 -1.74552285E+00 -2.34237720E+00  0.00000000E+00
  1.74545055E+00 -2.34245999E+00  0.00000000E+00
Number of symbols in /Mol/                I             0
Force Field                               I             0
Atom Types                               C N=          6


Int Atom Types                            I N=          6
         0          0          0          0          0          0
MM charges                               R N=          6
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00
Integer atomic weights                   I N=          6
      12          1          1       12          1          1
Real atomic weights                      R N=          6
  1.20000000E+01  1.00782504E+00  1.00782504E+00  1.20000000E+01  1.00782504E+00
  1.00782504E+00
Atom fragment info                      I N=          6
         0          0          0          0          0          0
Atom residue num                         I N=          6
         0          0          0          0          0          0
Nuclear spins                            I N=          6
         0          1          1          0          1          1
Nuclear ZEff                            R N=          6
-3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00
-1.00000000E+00
Nuclear QMom                            R N=          6
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00
Nuclear GFac                            R N=          6
  0.00000000E+00  2.79284600E+00  2.79284600E+00  0.00000000E+00  2.79284600E+00
  2.79284600E+00
MicOpt                                  I N=          6
      -1       -1       -1       -1       -1       -1
Number of residues                      I             0
Number of secondary structures          I             0
Number of contracted shells             I             16
Number of primitive shells                I             38
Pure/Cartesian d shells                   I             1
Pure/Cartesian f shells                   I             0
Highest angular momentum                I             2
Largest degree of contraction             I             6
Shell types                               I N=       16
         0       -1       -1          2          0          0
         0          0          0       -1       -1          2
         0          0          0          0
Number of primitives per shell          I N=       16
         6          3          1          1          3          1
         3          1          6          3          1          1
         3          1          3          1
Shell to atom map                         I N=       16
         1          1          1          1          2          2
         3          3          4          4          4          4
         5          5          6          6
Primitive exponents                      R N=       38
  3.04752488E+03  4.57369518E+02  1.03948685E+02  2.92101553E+01  9.28666296E+00
  3.16392696E+00  7.86827235E+00  1.88128854E+00  5.44249258E-01  1.68714478E-01
  8.00000000E-01  1.87311370E+01  2.82539436E+00  6.40121692E-01  1.61277759E-01
  1.87311370E+01  2.82539436E+00  6.40121692E-01  1.61277759E-01  3.04752488E+03
  4.57369518E+02  1.03948685E+02  2.92101553E+01  9.28666296E+00  3.16392696E+00
  7.86827235E+00  1.88128854E+00  5.44249258E-01  1.68714478E-01  8.00000000E-01
  1.87311370E+01  2.82539436E+00  6.40121692E-01  1.61277759E-01  1.87311370E+01
  2.82539436E+00  6.40121692E-01  1.61277759E-01
Contraction coefficients                R N=       38
  1.83473713E-03  1.40373228E-02  6.88426223E-02  2.32184443E-01  4.67941348E-01
  3.62311985E-01 -1.19332420E-01 -1.60854152E-01  1.14345644E+00  1.00000000E+00
  1.00000000E+00  3.34946043E-02  2.34726953E-01  8.13757326E-01  1.00000000E+00
  3.34946043E-02  2.34726953E-01  8.13757326E-01  1.00000000E+00  1.83473713E-03
  1.40373228E-02  6.88426223E-02  2.32184443E-01  4.67941348E-01  3.62311985E-01
-1.19332420E-01 -1.60854152E-01  1.14345644E+00  1.00000000E+00  1.00000000E+00
  3.34946043E-02  2.34726953E-01  8.13757326E-01  1.00000000E+00  3.34946043E-02
  2.34726953E-01  8.13757326E-01  1.00000000E+00
P(S=P) Contraction coefficients          R N=       38
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  6.89990666E-02  3.16423961E-01  7.44308291E-01  1.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  6.89990666E-02  3.16423961E-01  7.44308291E-01  1.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
Coordinates of each shell                R N=       48
  0.00000000E+00  1.25747780E+00  0.00000000E+00  0.00000000E+00  1.25747780E+00
  0.00000000E+00  0.00000000E+00  1.25747780E+00  0.00000000E+00  0.00000000E+00
  1.25747780E+00  0.00000000E+00  1.74552285E+00  2.34237720E+00  0.00000000E+00
  1.74552285E+00  2.34237720E+00  0.00000000E+00 -1.74545055E+00  2.34245999E+00
  0.00000000E+00 -1.74545055E+00  2.34245999E+00  0.00000000E+00 -1.53991530E-16
-1.25747780E+00  0.00000000E+00 -1.53991530E-16 -1.25747780E+00  0.00000000E+00
-1.53991530E-16 -1.25747780E+00  0.00000000E+00 -1.53991530E-16 -1.25747780E+00
  0.00000000E+00 -1.74552285E+00 -2.34237720E+00  0.00000000E+00 -1.74552285E+00
-2.34237720E+00  0.00000000E+00  1.74545055E+00 -2.34245999E+00  0.00000000E+00
  1.74545055E+00 -2.34245999E+00  0.00000000E+00
Constraint Structure                      R N=       18
  0.00000000E+00  1.25747780E+00  0.00000000E+00  1.74552285E+00  2.34237720E+00
  0.00000000E+00 -1.74545055E+00  2.34245999E+00  0.00000000E+00 -1.53991530E-16
-1.25747780E+00  0.00000000E+00 -1.74552285E+00 -2.34237720E+00  0.00000000E+00
  1.74545055E+00 -2.34245999E+00  0.00000000E+00
Num ILSW                                  I             100
ILSW                                     I N=       100
         0          1          0          0          2          0
         0          0          0          0       402       -1
         0          0          0          0          0          0
         0          0          1          0          1          0
         1          0          0          0          0          0
         0          0    100000          0       -1          0
         0          0          0          0          0          0
         0          0          0          1          0          0
         0          0          1          0          0          0
         0          0          4       40          0          0
         0          0          5          0          0          0
         0          0          0          0          0          0
         0          0          0          0          0          0
         0          0          0          0          0          0
         0          0          0          0          0          0
         0          0          0          0          0          0
         0          0          0          0
Num RLSW                                  I             40
RLSW                                     R N=       40
  8.00000000E-01  7.20000000E-01  1.00000000E+00  8.10000000E-01  2.00000000E-01
  0.00000000E+00  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.00000000E+00  1.00000000E+00
MxBond                                  I             3
NBond                                     I N=          6
         3          1          1          3          1          1
IBond                                     I N=       18
         2          3          4          1          0          0
         1          0          0          5          6          1
         4          0          0          4          0          0
RBond                                     R N=       18
  1.00000000E+00  1.00000000E+00  2.00000000E+00  1.00000000E+00  0.00000000E+00
  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00  1.00000000E+00
  1.00000000E+00  2.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
  1.00000000E+00  0.00000000E+00  0.00000000E+00
Virial Ratio                            R    2.010512753985925E+00
SCF Energy                               R    -7.858745827668548E+01
Total Energy                            R    -7.858745827668548E+01
RMS Force                               R    5.395859452752240E-05
RMS Density                               R    4.240366525961978E-09
External E-field                         R N=       35
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
IOpCl                                     I             0
IROHF                                     I             0
Alpha Orbital Energies                   R N=       38
-1.01842785E+01 -1.01833851E+01 -7.54754139E-01 -5.77298125E-01 -4.64665187E-01
-4.16401855E-01 -3.53188412E-01 -2.66642992E-01  1.88060437E-02  1.22341865E-01
  1.40213393E-01  1.57538869E-01  2.44051071E-01  3.32384408E-01  4.80323035E-01
  5.48449259E-01  5.68605279E-01  6.37279425E-01  6.55230071E-01  6.99095648E-01
  8.47418147E-01  8.72145840E-01  9.31648538E-01  9.41023929E-01  1.10577618E+00
  1.21583230E+00  1.46276711E+00  1.54516243E+00  1.83293280E+00  1.89019137E+00
  1.98780350E+00  2.08833640E+00  2.28539880E+00  2.38633059E+00  2.70138354E+00
  2.70541329E+00  4.09688712E+00  4.24630053E+00
Alpha MO coefficients                   R N=       1444
  7.01781233E-01  3.43943462E-02 -4.76860199E-09  2.99301600E-04  0.00000000E+00
-6.02586513E-03 -3.02263385E-08 -7.15429700E-04  0.00000000E+00 -6.83278106E-03
-6.69191156E-03 -7.00765311E-03 -2.24223055E-08  0.00000000E+00  0.00000000E+00
-2.92479534E-04  1.56140454E-03 -2.92508883E-04  1.56140040E-03  7.01781233E-01
  3.43943462E-02  4.76860199E-09 -2.99301600E-04  0.00000000E+00 -6.02586513E-03
  3.02263385E-08  7.15429700E-04  0.00000000E+00 -6.83278106E-03 -6.69191156E-03
-7.00765311E-03 -2.24223055E-08  0.00000000E+00  0.00000000E+00 -2.92479534E-04
  1.56140454E-03 -2.92508883E-04  1.56140040E-03  7.02131950E-01  3.51860560E-02
-2.08406032E-09 -3.13468567E-04  0.00000000E+00 -1.24303013E-02 -4.30359117E-08
  2.02350447E-03  0.00000000E+00 -6.55474643E-03 -6.27912014E-03 -6.82291426E-03
-1.46456607E-08  0.00000000E+00  0.00000000E+00 -1.84669102E-04  1.54573926E-03
-1.84702375E-04  1.54572800E-03 -7.02131950E-01 -3.51860560E-02 -2.08406032E-09
-3.13468567E-04  0.00000000E+00  1.24303013E-02 -4.30359117E-08  2.02350447E-03
  0.00000000E+00  6.55474643E-03  6.27912014E-03  6.82291426E-03  1.46456607E-08
  0.00000000E+00  0.00000000E+00  1.84669102E-04 -1.54573926E-03  1.84702375E-04
-1.54572800E-03 -1.60408317E-01  3.10069871E-01  3.36113453E-07 -1.00145476E-01
  0.00000000E+00  2.32801621E-01 -9.05045226E-07 -4.34082785E-03  0.00000000E+00
-1.36081376E-04  7.98825314E-03 -1.67273945E-02 -3.86628372E-07  0.00000000E+00
  0.00000000E+00  8.43415785E-02  1.78373313E-02  8.43416146E-02  1.78360483E-02
-1.60408317E-01  3.10069871E-01 -3.36113453E-07  1.00145476E-01  0.00000000E+00
  2.32801621E-01  9.05045226E-07  4.34082785E-03  0.00000000E+00 -1.36081376E-04
  7.98825314E-03 -1.67273945E-02 -3.86628372E-07  0.00000000E+00  0.00000000E+00
  8.43415785E-02  1.78373313E-02  8.43416146E-02  1.78360483E-02 -1.23085909E-01
  2.47464686E-01 -3.06577243E-06  1.72054639E-01  0.00000000E+00  2.30938622E-01
-5.11600828E-07  6.98440189E-02  0.00000000E+00  1.34850907E-02 -8.16493253E-03
-1.13414641E-02 -8.39499423E-07  0.00000000E+00  0.00000000E+00  1.45886506E-01
  6.58794369E-02  1.45894379E-01  6.58832749E-02  1.23085909E-01 -2.47464686E-01
-3.06577243E-06  1.72054639E-01  0.00000000E+00 -2.30938622E-01 -5.11600828E-07
  6.98440189E-02  0.00000000E+00 -1.34850907E-02  8.16493253E-03  1.13414641E-02
  8.39499423E-07  0.00000000E+00  0.00000000E+00 -1.45886506E-01 -6.58794369E-02
-1.45894379E-01 -6.58832749E-02 -1.23103253E-06  2.68847905E-06  3.31051916E-01
-7.97269342E-07  0.00000000E+00  2.09252685E-06  1.21059159E-01  1.32193511E-06
  0.00000000E+00  1.06484789E-06 -8.28247247E-07 -2.38006337E-08  6.10152698E-03
  0.00000000E+00  0.00000000E+00  1.55269565E-01  1.12001829E-01 -1.55263038E-01
-1.11997262E-01  1.23103253E-06 -2.68847905E-06  3.31051916E-01 -7.97269342E-07
  0.00000000E+00 -2.09252685E-06  1.21059159E-01  1.32193511E-06  0.00000000E+00
-1.06484789E-06  8.28247247E-07  2.38006337E-08 -6.10152698E-03  0.00000000E+00
  0.00000000E+00 -1.55269565E-01 -1.12001829E-01  1.55263038E-01  1.11997262E-01
  1.46754202E-02 -3.26558088E-02 -2.08420386E-05  4.14122016E-01  0.00000000E+00
-3.20994164E-03 -3.34470077E-06  1.41545144E-01  0.00000000E+00  1.90521266E-02
-5.44018963E-03  4.93127244E-04 -2.66957711E-06  0.00000000E+00  0.00000000E+00
  1.24833199E-01  1.08166546E-01  1.24866862E-01  1.08196980E-01  1.46754202E-02
-3.26558088E-02  2.08420386E-05 -4.14122016E-01  0.00000000E+00 -3.20994164E-03
  3.34470077E-06 -1.41545144E-01  0.00000000E+00  1.90521266E-02 -5.44018963E-03
  4.93127244E-04 -2.66957711E-06  0.00000000E+00  0.00000000E+00  1.24833199E-01
  1.08166546E-01  1.24866862E-01  1.08196980E-01  2.33397606E-06 -5.58122361E-06
  3.09489546E-01  2.97644245E-05  0.00000000E+00 -1.87745948E-06  1.16806272E-01
  1.32994883E-05  0.00000000E+00  2.60608204E-06 -1.21411216E-06  4.62251469E-08
  3.05818670E-02  0.00000000E+00  0.00000000E+00  1.97290200E-01  1.96970424E-01
-1.97268972E-01 -1.96948939E-01  2.33397606E-06 -5.58122361E-06 -3.09489546E-01
-2.97644245E-05  0.00000000E+00 -1.87745948E-06 -1.16806272E-01 -1.32994883E-05
  0.00000000E+00  2.60608204E-06 -1.21411216E-06  4.62251469E-08  3.05818670E-02
  0.00000000E+00  0.00000000E+00  1.97290200E-01  1.96970424E-01 -1.97268972E-01
-1.96948939E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  4.01445927E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00  2.84524144E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00 -5.84499971E-08
-1.61158679E-02  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  4.01445927E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  2.84524144E-01  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  5.84499971E-08  1.61158679E-02
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  4.18973970E-01  0.00000000E+00
  0.00000000E+00  0.00000000E+00  6.32171768E-01  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00 -1.58026076E-07  2.50611341E-02  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00 -4.18973970E-01  0.00000000E+00  0.00000000E+00
  0.00000000E+00 -6.32171768E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
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-1.37397448E+00  2.16162809E-05 -2.53982023E-01  0.00000000E+00 -6.84327757E-01
  4.62857456E-02  6.96076763E-01 -6.60174056E-06  0.00000000E+00  0.00000000E+00
  4.27420320E-01  1.94851760E-02  4.27389567E-01  1.94785168E-02  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00 -1.21022013E-01  0.00000000E+00
  0.00000000E+00  0.00000000E+00 -2.77998955E-01  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  1.13926575E-06  9.07673005E-01  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  1.21022013E-01  0.00000000E+00  0.00000000E+00
  0.00000000E+00  2.77998955E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  1.13926575E-06  9.07673005E-01  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  3.18725580E-06 -1.26795304E-05 -8.16527697E-02
-5.13406789E-06  0.00000000E+00 -4.23307494E-05  5.29100633E-01 -3.40623490E-05
  0.00000000E+00  7.97658664E-06 -6.11771389E-06  2.01921481E-05  9.71812076E-01
  0.00000000E+00  0.00000000E+00 -4.60741403E-01 -2.73878446E-02  4.60783341E-01
  2.74098499E-02  3.18725580E-06 -1.26795304E-05  8.16527697E-02  5.13406789E-06
  0.00000000E+00 -4.23307494E-05 -5.29100633E-01  3.40623490E-05  0.00000000E+00
  7.97658664E-06 -6.11771389E-06  2.01921481E-05  9.71812076E-01  0.00000000E+00
  0.00000000E+00 -4.60741403E-01 -2.73878446E-02  4.60783341E-01  2.74098499E-02
-6.69387018E-02  3.09769006E-01 -7.43759177E-06 -7.89472440E-01  0.00000000E+00
  2.16178427E+00  3.76826045E-06 -1.25665342E+00  0.00000000E+00 -5.45565675E-01
  1.12316052E+00 -5.75646768E-01 -9.83155232E-06  0.00000000E+00  0.00000000E+00
-6.59868185E-03  6.88170190E-02 -6.63070046E-03  6.88469264E-02  6.69387018E-02
-3.09769006E-01 -7.43759177E-06 -7.89472440E-01  0.00000000E+00 -2.16178427E+00
  3.76826045E-06 -1.25665342E+00  0.00000000E+00  5.45565675E-01 -1.12316052E+00
  5.75646768E-01  9.83155232E-06  0.00000000E+00  0.00000000E+00  6.59868185E-03
-6.88170190E-02  6.63070046E-03 -6.88469264E-02 -3.29734021E-01  2.22709133E+00
-4.78217474E-07 -1.08710461E-01  0.00000000E+00  9.45535018E-01  8.75728397E-06
  1.27384703E-01  0.00000000E+00 -1.30160003E+00 -1.24470423E+00 -1.27979497E+00
  9.39385776E-06  0.00000000E+00  0.00000000E+00  1.29704310E-01 -3.06099062E-01
  1.29716967E-01 -3.06099272E-01 -3.29734021E-01  2.22709133E+00  4.78217474E-07
  1.08710461E-01  0.00000000E+00  9.45535018E-01 -8.75728397E-06 -1.27384703E-01
  0.00000000E+00 -1.30160003E+00 -1.24470423E+00 -1.27979497E+00  9.39385776E-06
  0.00000000E+00  0.00000000E+00  1.29704310E-01 -3.06099062E-01  1.29716967E-01
-3.06099272E-01 -3.40042182E-01  2.01507391E+00  5.63803000E-07  3.59144725E-01
  0.00000000E+00  1.92579774E+00  7.93079181E-06 -1.88330283E-01  0.00000000E+00
-1.27868379E+00 -1.70933601E+00 -1.25304553E+00  3.87676722E-06  0.00000000E+00
  0.00000000E+00  1.03537653E-01 -3.46854249E-01  1.03549854E-01 -3.46857867E-01
  3.40042182E-01 -2.01507391E+00  5.63803000E-07  3.59144725E-01  0.00000000E+00
-1.92579774E+00  7.93079181E-06 -1.88330283E-01  0.00000000E+00  1.27868379E+00
  1.70933601E+00  1.25304553E+00 -3.87676722E-06  0.00000000E+00  0.00000000E+00
-1.03537653E-01  3.46854249E-01 -1.03549854E-01  3.46857867E-01
Total SCF Density                         R N=       741
  2.05316502E+00 -6.36677575E-02  3.21739054E-01  6.55136061E-07 -1.62275939E-06
  4.10758301E-01  1.90805645E-03 -3.99774478E-03 -4.88895472E-07  4.22258296E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  3.22317665E-01
-1.57544529E-01  2.57588233E-01 -9.02240390E-07  3.01856350E-02  0.00000000E+00
  2.15460738E-01  4.62457716E-07 -1.25403455E-06  1.52454373E-01  3.99531560E-06
  0.00000000E+00 -5.66741009E-07  5.65980501E-02 -9.80916630E-03  2.27245790E-02
  2.77601342E-06  1.42135628E-01  0.00000000E+00  2.92878727E-02  2.41640154E-06
  4.98733282E-02  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  2.28442118E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.61907977E-01
-2.15116250E-02  4.41416335E-03  1.44129642E-06  2.04474302E-02  0.00000000E+00
  6.28808593E-03  7.26610900E-07  7.26160896E-03  0.00000000E+00  1.26900264E-03
-1.89225200E-02  3.65873103E-04 -1.01760287E-06 -8.91547772E-03  0.00000000E+00
  2.19837243E-04 -4.52934135E-07 -2.76579602E-03  0.00000000E+00 -2.55913373E-04
  4.88566014E-04 -1.12440022E-02 -1.69809429E-02  5.06897177E-08 -1.43844816E-04
  0.00000000E+00 -1.27757830E-02  4.46310725E-08 -1.31703127E-03  0.00000000E+00
-9.73300587E-05  9.20668295E-05  1.00867414E-03  3.28038435E-07 -7.92036010E-07
  2.29693807E-02 -6.11732699E-07  0.00000000E+00 -6.39285616E-07  8.62159918E-03
-4.00919821E-08  0.00000000E+00  4.86320477E-08 -4.73048057E-08  3.23949631E-08
  1.94495845E-03  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
-4.69290266E-08  0.00000000E+00  0.00000000E+00  0.00000000E+00 -3.32608708E-08
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  6.83280433E-15
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00 -1.29392990E-02
  0.00000000E+00  0.00000000E+00  0.00000000E+00 -9.17070702E-03  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.88394486E-09  5.19442393E-04
-5.99766672E-02  1.16319541E-01  2.24917042E-01  1.36711835E-01  0.00000000E+00
  1.05857980E-01  8.36819345E-02  5.49907708E-02  0.00000000E+00  8.67608350E-03
-2.38755841E-03 -6.00101554E-03  1.39607916E-02  0.00000000E+00  0.00000000E+00
  2.14023766E-01 -1.44025959E-02  3.68173618E-02  1.96072514E-01  1.08696878E-01
  0.00000000E+00  3.79813989E-02  7.31316326E-02  3.96781671E-02  0.00000000E+00
  5.85319500E-03 -2.00869027E-03 -2.02736652E-03  1.34135089E-02  0.00000000E+00
  0.00000000E+00  1.61736386E-01  1.35409715E-01 -5.99787938E-02  1.16323991E-01
-2.24911664E-01  1.36719426E-01  0.00000000E+00  1.05861600E-01 -8.36776689E-02
  5.49900840E-02  0.00000000E+00  8.67486153E-03 -2.38657937E-03 -6.00118294E-03
-1.39613670E-02  0.00000000E+00  0.00000000E+00 -3.80833675E-02 -6.32487069E-02
  2.14024378E-01 -1.44035448E-02  3.68196695E-02 -1.96065994E-01  1.08700570E-01
  0.00000000E+00  3.79829208E-02 -7.31271549E-02  3.96762597E-02  0.00000000E+00
  5.85192849E-03 -2.00777680E-03 -2.02740618E-03 -1.34135433E-02  0.00000000E+00
  0.00000000E+00 -6.32484553E-02 -6.99407857E-02  1.61733491E-01  1.35404831E-01
  2.06073581E-02 -4.06511109E-02  7.81718376E-07  8.74984481E-02  0.00000000E+00
-8.93252164E-03  9.27552912E-07  1.88950233E-02  0.00000000E+00  3.53686114E-03
-5.30738905E-03  2.33444459E-03 -1.41063036E-08  0.00000000E+00  0.00000000E+00
  1.23690384E-02  1.36920253E-02  1.23693520E-02  1.36918947E-02  2.05316502E+00
-4.06511109E-02  7.18317363E-02 -2.14788898E-06 -1.74263415E-01  0.00000000E+00
  3.07411119E-02 -2.04342499E-06 -4.66959305E-02  0.00000000E+00 -8.01162890E-03
  9.33175287E-03 -4.79420975E-03 -2.46041833E-08  0.00000000E+00  0.00000000E+00
-2.80631712E-02 -2.86127333E-02 -2.80631695E-02 -2.86118141E-02 -6.36677575E-02
  3.21739054E-01 -7.81718376E-07  2.14788898E-06  2.76231835E-02 -2.67677357E-06
  0.00000000E+00  8.41263062E-07  7.85309309E-03 -1.88201716E-06  0.00000000E+00
-1.96530912E-07  2.10111597E-08  5.69315695E-08 -1.48896920E-02  0.00000000E+00
  0.00000000E+00 -1.93096825E-02 -4.77596411E-02  1.93093706E-02  4.77575526E-02
-6.55136061E-07  1.62275939E-06  4.10758301E-01 -8.74984481E-02  1.74263415E-01
-2.67677357E-06 -3.03846707E-01  0.00000000E+00  1.28766196E-01 -4.73342185E-06
-9.40702153E-02  0.00000000E+00 -1.11585218E-02  3.30409286E-03 -7.65300614E-03
  1.45337396E-08  0.00000000E+00  0.00000000E+00 -3.63102977E-02 -6.33597223E-02
-3.63114802E-02 -6.33600583E-02 -1.90805645E-03  3.99774478E-03 -4.88895472E-07
  4.22258296E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  3.22317665E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00  2.28442118E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00 -4.69290266E-08
-1.29392990E-02  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  3.22317665E-01
-8.93252164E-03  3.07411119E-02 -8.41263062E-07 -1.28766196E-01  0.00000000E+00
  1.51210070E-03 -1.10956541E-06 -3.51302421E-02  0.00000000E+00 -6.49473700E-03
  7.45002489E-03 -2.63829820E-03  8.44071062E-08  0.00000000E+00  0.00000000E+00
-2.89158161E-02 -2.27991080E-02 -2.89168709E-02 -2.27992571E-02 -1.57544529E-01
  2.57588233E-01  9.02240390E-07 -3.01856350E-02  0.00000000E+00  2.15460738E-01
-9.27552912E-07  2.04342499E-06  7.85309309E-03 -4.73342185E-06  0.00000000E+00
  1.10956541E-06  2.02322978E-03 -1.91954950E-06  0.00000000E+00 -2.37440114E-07
  6.96561295E-08 -3.17724804E-08 -5.66701629E-03  0.00000000E+00  0.00000000E+00
-8.49502101E-03 -1.88963788E-02  8.49331940E-03  1.88938422E-02 -4.62457716E-07
  1.25403455E-06  1.52454373E-01  3.99531560E-06  0.00000000E+00  5.66741009E-07
  5.65980501E-02 -1.88950233E-02  4.66959305E-02 -1.88201716E-06 -9.40702153E-02
  0.00000000E+00  3.51302421E-02 -1.91954950E-06 -3.03442020E-02  0.00000000E+00
-3.54725147E-03  4.33885897E-04 -1.90672724E-03 -1.62299324E-07  0.00000000E+00
  0.00000000E+00 -1.42342449E-02 -2.12599251E-02 -1.42330011E-02 -2.12581300E-02
  9.80916630E-03 -2.27245790E-02  2.77601342E-06  1.42135628E-01  0.00000000E+00
-2.92878727E-02  2.41640154E-06  4.98733282E-02  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  2.28442118E-01  0.00000000E+00  0.00000000E+00
  0.00000000E+00  1.61907977E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00 -3.32608708E-08 -9.17070702E-03  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  2.28442118E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
  1.61907977E-01  3.53686114E-03 -8.01162890E-03  1.96530912E-07  1.11585218E-02
  0.00000000E+00 -6.49473700E-03  2.37440114E-07  3.54725147E-03  0.00000000E+00
  3.69753151E-04  1.98738915E-05  3.35542735E-04  6.75421641E-08  0.00000000E+00
  0.00000000E+00  8.01409253E-04  2.33968493E-03  8.01084442E-04  2.33916520E-03
-2.15116250E-02  4.41416335E-03 -1.44129642E-06 -2.04474302E-02  0.00000000E+00
  6.28808593E-03 -7.26610900E-07 -7.26160896E-03  0.00000000E+00  1.26900264E-03
-5.30738905E-03  9.33175287E-03 -2.10111597E-08 -3.30409286E-03  0.00000000E+00
  7.45002489E-03 -6.96561295E-08 -4.33885897E-04  0.00000000E+00  1.98738915E-05
  6.41921190E-05 -4.49709919E-04 -5.48761861E-08  0.00000000E+00  0.00000000E+00
  2.37293168E-03  1.82108951E-04  2.37313820E-03  1.82405382E-04 -1.89225200E-02
  3.65873103E-04  1.01760287E-06  8.91547772E-03  0.00000000E+00  2.19837243E-04
  4.52934135E-07  2.76579602E-03  0.00000000E+00 -2.55913373E-04  4.88566014E-04
  2.33444459E-03 -4.79420975E-03 -5.69315695E-08  7.65300614E-03  0.00000000E+00
-2.63829820E-03  3.17724804E-08  1.90672724E-03  0.00000000E+00  3.35542735E-04
-4.49709919E-04  3.07950274E-04 -5.50847055E-09  0.00000000E+00  0.00000000E+00
  6.12225578E-04  1.00350699E-03  6.12384842E-04  1.00361981E-03 -1.12440022E-02
-1.69809429E-02 -5.06897177E-08  1.43844816E-04  0.00000000E+00 -1.27757830E-02
-4.46310725E-08  1.31703127E-03  0.00000000E+00 -9.73300587E-05  9.20668295E-05
  1.00867414E-03 -1.41063036E-08 -2.46041833E-08  1.48896920E-02 -1.45337396E-08
  0.00000000E+00  8.44071062E-08  5.66701629E-03  1.62299324E-07  0.00000000E+00
  6.75421641E-08 -5.48761861E-08 -5.50847055E-09  1.79604393E-03  0.00000000E+00
  0.00000000E+00  1.01717557E-02  1.06802015E-02 -1.01715106E-02 -1.06799047E-02
  3.28038435E-07 -7.92036010E-07 -2.29693807E-02  6.11732699E-07  0.00000000E+00
-6.39285616E-07 -8.62159918E-03  4.00919821E-08  0.00000000E+00  4.86320477E-08
-4.73048057E-08  3.23949631E-08  1.94495845E-03  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  4.69290266E-08  0.00000000E+00  0.00000000E+00
  0.00000000E+00  3.32608708E-08  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00 -6.83280433E-15 -1.88394486E-09  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  4.69290266E-08  0.00000000E+00  0.00000000E+00  0.00000000E+00
  3.32608708E-08  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  6.83280433E-15  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  1.29392990E-02  0.00000000E+00  0.00000000E+00  0.00000000E+00  9.17070702E-03
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00 -1.88394486E-09
-5.19442393E-04  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.29392990E-02
  0.00000000E+00  0.00000000E+00  0.00000000E+00  9.17070702E-03  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.88394486E-09  5.19442393E-04
  1.23690384E-02 -2.80631712E-02  1.93096825E-02  3.63102977E-02  0.00000000E+00
-2.89158161E-02  8.49502101E-03  1.42342449E-02  0.00000000E+00  8.01409253E-04
  2.37293168E-03  6.12225578E-04  1.01717557E-02  0.00000000E+00  0.00000000E+00
  3.24575870E-02  5.37319434E-02 -2.67890912E-02 -3.21341716E-02 -5.99766672E-02
  1.16319541E-01 -2.24917042E-01 -1.36711835E-01  0.00000000E+00  1.05857980E-01
-8.36819345E-02 -5.49907708E-02  0.00000000E+00  8.67608350E-03 -2.38755841E-03
-6.00101554E-03  1.39607916E-02  0.00000000E+00  0.00000000E+00  2.14023766E-01
  1.36920253E-02 -2.86127333E-02  4.77596411E-02  6.33597223E-02  0.00000000E+00
-2.27991080E-02  1.88963788E-02  2.12599251E-02  0.00000000E+00  2.33968493E-03
  1.82108951E-04  1.00350699E-03  1.06802015E-02  0.00000000E+00  0.00000000E+00
  5.37319434E-02  6.78621176E-02 -3.21343461E-02 -3.71361620E-02 -1.44025959E-02
  3.68173618E-02 -1.96072514E-01 -1.08696878E-01  0.00000000E+00  3.79813989E-02
-7.31316326E-02 -3.96781671E-02  0.00000000E+00  5.85319500E-03 -2.00869027E-03
-2.02736652E-03  1.34135089E-02  0.00000000E+00  0.00000000E+00  1.61736386E-01
  1.35409715E-01  1.23693520E-02 -2.80631695E-02 -1.93093706E-02  3.63114802E-02
  0.00000000E+00 -2.89168709E-02 -8.49331940E-03  1.42330011E-02  0.00000000E+00
  8.01084442E-04  2.37313820E-03  6.12384842E-04 -1.01715106E-02  0.00000000E+00
  0.00000000E+00 -2.67890912E-02 -3.21343461E-02  3.24571190E-02  5.37304946E-02
-5.99787938E-02  1.16323991E-01  2.24911664E-01 -1.36719426E-01  0.00000000E+00
  1.05861600E-01  8.36776689E-02 -5.49900840E-02  0.00000000E+00  8.67486153E-03
-2.38657937E-03 -6.00118294E-03 -1.39613670E-02  0.00000000E+00  0.00000000E+00
-3.80833675E-02 -6.32487069E-02  2.14024378E-01  1.36918947E-02 -2.86118141E-02
-4.77575526E-02  6.33600583E-02  0.00000000E+00 -2.27992571E-02 -1.88938422E-02
  2.12581300E-02  0.00000000E+00  2.33916520E-03  1.82405382E-04  1.00361981E-03
-1.06799047E-02  0.00000000E+00  0.00000000E+00 -3.21341716E-02 -3.71361620E-02
  5.37304946E-02  6.78593029E-02 -1.44035448E-02  3.68196695E-02  1.96065994E-01
-1.08700570E-01  0.00000000E+00  3.79829208E-02  7.31271549E-02 -3.96762597E-02
  0.00000000E+00  5.85192849E-03 -2.00777680E-03 -2.02740618E-03 -1.34135433E-02
  0.00000000E+00  0.00000000E+00 -6.32484553E-02 -6.99407857E-02  1.61733491E-01
  1.35404831E-01

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1楼 2016-01-05 09:43:34

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

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是我发错版了，还是高手们懒得回答呢，还是金币太少啊，金币好说啊

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3楼2016-01-06 14:37:06

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

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木虫 (著名写手)

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一楼超出字符限制了，下面是后续部分

Grdnt Energy                            R    -7.858745827668548E+01
Grdnt NVar                               I             18
Grdnt IGetFC                            I             4
Internal Forces                         R N=       18
  1.20519385E-05  1.43792071E-04  0.00000000E+00 -5.08916066E-05 -1.97422316E-05
  0.00000000E+00  4.46970822E-05 -2.01201385E-05  0.00000000E+00 -1.20519385E-05
-1.43792071E-04  0.00000000E+00  5.08916066E-05  1.97422316E-05  0.00000000E+00
-4.46970822E-05  2.01201385E-05  0.00000000E+00
Internal Force Constants                R N=       171
  6.40849325E-01 -1.70428708E-05  8.80841342E-01 -8.54795467E-14 -2.17336398E-12
  1.07477531E-01 -2.66739857E-01 -1.24845117E-01  6.07725809E-13  2.76693362E-01
-1.21126067E-01 -1.32139602E-01 -7.33791451E-14  1.36476482E-01  1.38905225E-01
-1.28053024E-12 -7.44332821E-13 -3.60890827E-02  3.67880947E-14  4.18565557E-13
  2.42056319E-02 -2.66742378E-01  1.24863214E-01 -1.12989831E-12 -1.69905466E-02
  1.38801893E-02  1.34898829E-12  2.76694431E-01  1.21144723E-01 -1.32156616E-01
-4.67940816E-13 -1.38792636E-02  1.03424752E-02 -4.12535172E-13 -1.36493620E-01
  1.38920833E-01  6.45360363E-13 -6.67828020E-12 -3.60850481E-02 -2.14689085E-13
  8.04009485E-14  2.37149206E-03 -3.01849616E-13  8.37111365E-13  2.42028912E-02
-1.15568704E-01  6.29906786E-07 -1.74531748E-13  4.09993515E-03 -3.01789342E-02
  5.06404389E-13  4.10167898E-03  3.01766911E-02 -2.01047482E-13  6.40849325E-01
  6.29906786E-07 -5.89482440E-01  4.07073738E-12  1.65612139E-03 -1.35317199E-02
-5.17287300E-13 -1.65780488E-03 -1.35309637E-02  7.67140099E-12 -1.70428708E-05
  8.80841342E-01  1.74531748E-13 -4.07073738E-12 -4.52591910E-02  5.89989427E-13
-2.82374175E-13  4.97848361E-03 -1.67506158E-12 -6.09136324E-13  4.97730678E-03
  8.54795467E-14  2.17336398E-12  1.07477531E-01  4.09993515E-03  1.65612139E-03
-5.89989427E-13  1.56337567E-03  7.69971681E-04 -2.94999206E-13  1.37373112E-03
-1.78194617E-04  1.46158053E-12 -2.66739857E-01 -1.24845117E-01 -6.07725809E-13
  2.76693362E-01 -3.01789342E-02 -1.35317199E-02  2.82374175E-13  7.69971681E-04
-5.02965762E-03 -3.47665320E-13  1.78357621E-04  1.45327946E-03 -4.44743397E-13
-1.21126067E-01 -1.32139602E-01  7.33791451E-14  1.36476482E-01  1.38905225E-01
-5.06404389E-13  5.17287300E-13  4.97848361E-03  2.94999206E-13  3.47665320E-13
  1.31873107E-02  6.47364258E-13  3.83380435E-13 -8.65383547E-03  1.28053024E-12
  7.44332821E-13 -3.60890827E-02 -3.67880947E-14 -4.18565557E-13  2.42056319E-02
  4.10167898E-03 -1.65780488E-03  1.67506158E-12  1.37373112E-03  1.78357621E-04
-6.47364258E-13  1.56308343E-03 -7.70335788E-04 -1.71428078E-12 -2.66742378E-01
  1.24863214E-01  1.12989831E-12 -1.69905466E-02  1.38801893E-02 -1.34898829E-12
  2.76694431E-01  3.01766911E-02 -1.35309637E-02  6.09136324E-13 -1.78194617E-04
  1.45327946E-03 -3.83380435E-13 -7.70335788E-04 -5.02900760E-03 -1.12127008E-12
  1.21144723E-01 -1.32156616E-01  4.67940816E-13 -1.38792636E-02  1.03424752E-02
  4.12535172E-13 -1.36493620E-01  1.38920833E-01  2.01047482E-13 -7.67140099E-12
  4.97730678E-03 -1.46158053E-12  4.44743397E-13 -8.65383547E-03  1.71428078E-12
  1.12127008E-12  1.31871935E-02 -6.45360363E-13  6.67828020E-12 -3.60850481E-02
  2.14689085E-13 -8.04009485E-14  2.37149206E-03  3.01849616E-13 -8.37111365E-13
  2.42028912E-02
QEq coupling tensors                      R N=       36
  8.52453663E-02 -9.06503940E-07  1.76652552E-01  0.00000000E+00  0.00000000E+00
-2.61897919E-01 -1.77047926E-01 -1.99083413E-01  1.93110091E-02  0.00000000E+00
  0.00000000E+00  1.57736917E-01 -1.77038145E-01  1.99104182E-01  1.92935747E-02
  0.00000000E+00  0.00000000E+00  1.57744570E-01  8.52453663E-02 -9.06503940E-07
  1.76652552E-01  0.00000000E+00  0.00000000E+00 -2.61897919E-01 -1.77047926E-01
-1.99083413E-01  1.93110091E-02  0.00000000E+00  0.00000000E+00  1.57736917E-01
-1.77038145E-01  1.99104182E-01  1.92935747E-02  0.00000000E+00  0.00000000E+00
  1.57744570E-01
Mulliken Charges                         R N=          6
-2.85428659E-01  1.42711919E-01  1.42716740E-01 -2.85428659E-01  1.42711919E-01
  1.42716740E-01
ONIOM Charges                            I N=       16
         0          0          0          0          0          0
         0          0          0          0          0          0
         0          0          0          0
ONIOM Multiplicities                      I N=       16
         1          0          0          0          0          0
         0          0          0          0          0          0
         0          0          0          0
Atom Layers                               I N=          6
         1          1          1          1          1          1
Atom Modifiers                            I N=          6
         0          0          0          0          0          0
Force Field                               I             0
Atom Modified Types                      C N=          6


Int Atom Modified Types                   I N=          6
         0          0          0          0          0          0
Link Atoms                               I N=          6
         0          0          0          0          0          0
Atom Modified MM Charges                R N=          6
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00
Link Distances                            R N=       24
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
Cartesian Gradient                      R N=       18
-1.20519385E-05 -1.43792071E-04  0.00000000E+00  5.08916066E-05  1.97422316E-05
  0.00000000E+00 -4.46970822E-05  2.01201385E-05  0.00000000E+00  1.20519385E-05
  1.43792071E-04  0.00000000E+00 -5.08916066E-05 -1.97422316E-05  0.00000000E+00
  4.46970822E-05 -2.01201385E-05  0.00000000E+00
Cartesian Force Constants                R N=       171
  6.40849325E-01 -1.70428708E-05  8.80841342E-01 -8.54795467E-14 -2.17336398E-12
  1.07477531E-01 -2.66739857E-01 -1.24845117E-01  6.07725809E-13  2.76693362E-01
-1.21126067E-01 -1.32139602E-01 -7.33791451E-14  1.36476482E-01  1.38905225E-01
-1.28053024E-12 -7.44332821E-13 -3.60890827E-02  3.67880947E-14  4.18565557E-13
  2.42056319E-02 -2.66742378E-01  1.24863214E-01 -1.12989831E-12 -1.69905466E-02
  1.38801893E-02  1.34898829E-12  2.76694431E-01  1.21144723E-01 -1.32156616E-01
-4.67940816E-13 -1.38792636E-02  1.03424752E-02 -4.12535172E-13 -1.36493620E-01
  1.38920833E-01  6.45360363E-13 -6.67828020E-12 -3.60850481E-02 -2.14689085E-13
  8.04009485E-14  2.37149206E-03 -3.01849616E-13  8.37111365E-13  2.42028912E-02
-1.15568704E-01  6.29906786E-07 -1.74531748E-13  4.09993515E-03 -3.01789342E-02
  5.06404389E-13  4.10167898E-03  3.01766911E-02 -2.01047482E-13  6.40849325E-01
  6.29906786E-07 -5.89482440E-01  4.07073738E-12  1.65612139E-03 -1.35317199E-02
-5.17287300E-13 -1.65780488E-03 -1.35309637E-02  7.67140099E-12 -1.70428708E-05
  8.80841342E-01  1.74531748E-13 -4.07073738E-12 -4.52591910E-02  5.89989427E-13
-2.82374175E-13  4.97848361E-03 -1.67506158E-12 -6.09136324E-13  4.97730678E-03
  8.54795467E-14  2.17336398E-12  1.07477531E-01  4.09993515E-03  1.65612139E-03
-5.89989427E-13  1.56337567E-03  7.69971681E-04 -2.94999206E-13  1.37373112E-03
-1.78194617E-04  1.46158053E-12 -2.66739857E-01 -1.24845117E-01 -6.07725809E-13
  2.76693362E-01 -3.01789342E-02 -1.35317199E-02  2.82374175E-13  7.69971681E-04
-5.02965762E-03 -3.47665320E-13  1.78357621E-04  1.45327946E-03 -4.44743397E-13
-1.21126067E-01 -1.32139602E-01  7.33791451E-14  1.36476482E-01  1.38905225E-01
-5.06404389E-13  5.17287300E-13  4.97848361E-03  2.94999206E-13  3.47665320E-13
  1.31873107E-02  6.47364258E-13  3.83380435E-13 -8.65383547E-03  1.28053024E-12
  7.44332821E-13 -3.60890827E-02 -3.67880947E-14 -4.18565557E-13  2.42056319E-02
  4.10167898E-03 -1.65780488E-03  1.67506158E-12  1.37373112E-03  1.78357621E-04
-6.47364258E-13  1.56308343E-03 -7.70335788E-04 -1.71428078E-12 -2.66742378E-01
  1.24863214E-01  1.12989831E-12 -1.69905466E-02  1.38801893E-02 -1.34898829E-12
  2.76694431E-01  3.01766911E-02 -1.35309637E-02  6.09136324E-13 -1.78194617E-04
  1.45327946E-03 -3.83380435E-13 -7.70335788E-04 -5.02900760E-03 -1.12127008E-12
  1.21144723E-01 -1.32156616E-01  4.67940816E-13 -1.38792636E-02  1.03424752E-02
  4.12535172E-13 -1.36493620E-01  1.38920833E-01  2.01047482E-13 -7.67140099E-12
  4.97730678E-03 -1.46158053E-12  4.44743397E-13 -8.65383547E-03  1.71428078E-12
  1.12127008E-12  1.31871935E-02 -6.45360363E-13  6.67828020E-12 -3.60850481E-02
  2.14689085E-13 -8.04009485E-14  2.37149206E-03  3.01849616E-13 -8.37111365E-13
  2.42028912E-02
Dipole Moment                            R N=          3
-5.55111512E-16 -1.62647673E-14  0.00000000E+00
Dipole Derivatives                      R N=       54
  1.36082888E-01  7.87128891E-06  9.16808047E-12  7.17874820E-06  1.19667855E-02
-7.90278384E-11  6.10425469E-12 -1.99479594E-11 -2.71040568E-01 -6.80512581E-02
-7.85030248E-02  3.02132872E-11 -5.88690753E-02 -5.98743329E-03 -1.24628509E-11
  5.33289989E-12 -8.00130801E-11  1.35518904E-01 -6.80316303E-02  7.84951532E-02
-6.48909068E-11  5.88618961E-02 -5.97936141E-03 -3.36598303E-11 -2.70784547E-13
  1.57520942E-10  1.35521663E-01  1.36082887E-01  7.87144005E-06 -9.50365668E-12
  7.17884319E-06  1.19668002E-02  8.01567197E-11  4.56508056E-12 -5.18203737E-11
-2.71040568E-01 -6.80512573E-02 -7.85030289E-02 -2.96164985E-11 -5.88690748E-02
-5.98743499E-03  1.20124109E-11 -1.07356517E-11  1.09723642E-10  1.35518904E-01
-6.80316295E-02  7.84951575E-02  6.46296943E-11  5.88618956E-02 -5.97936312E-03
  3.29813890E-11 -4.99579888E-12 -1.15463171E-10  1.35521663E-01
Polarizability                            R N=          6
  2.04125820E+01  1.49049140E-04  3.07818465E+01 -2.18608890E-10  1.61911023E-09
  8.51103671E+00

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2楼2016-01-05 09:43:59

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

fshadow

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【答案】应助回帖

感谢参与，应助指数 +1

用高斯view打开计算结果，然后选择看频率，负数就是虚频

发自小木虫IOS客户端

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4楼2016-01-06 14:59:16

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

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引用回帖:

4楼: Originally posted by fshadow at 2016-01-06 14:59:16
用高斯view打开计算结果，然后选择看频率，负数就是虚频

请问是选择图10中的选项
然后看图11中的Freq列，如果没有负数就表明结构优化没有问题吗？

10.png

11.png

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5楼2016-01-06 17:13:20

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