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rainyxiao

新虫 (小有名气)

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虫号: 1743311
注册: 2012-04-08
性别: GG
专业: 理论和计算化学

[求助] 关于freqchk出错

freqchk使用出错，我试了不同命令以及文件都出现错误，请问有人知道这是为什么吗？
手册我也看了，网上查了好像没有人出现这问题。

如下：

$ freqchk CH3CH2OH.fchk
Write Hyperchem files? n
Temperature (K)? [0=>298.15] 419.15
Pressure (Atm)? [0=>1 atm] 1
Scale factor for frequencies during thermochemistry? [0=>1/1.12] 0
Do you want to use the principal isotope masses? [Y]:
---------------------------------------------------------------------
Center    Atomic                   Coordinates (Angstroms)
Number    Number                      X          Y          Z
---------------------------------------------------------------------
   1       6                -1.222507 -0.222124 -0.000011
   2       1                -1.289113 -0.860465 0.885985
   3       1                -1.289126 -0.860402 -0.886051
   4       1                -2.074718 0.464970 0.000022
   5       6                   0.087538 0.548449 0.000021
   6       1                   0.137006 1.201519 -0.886738
   7       1                   0.136997 1.201472 0.886818
   8       8                   1.150507 -0.398933 -0.000005
   9       1                   1.984706 0.086421 -0.000065
---------------------------------------------------------------------
Atom    1 has atomic number 6 and mass  12.00000
Atom    2 has atomic number 1 and mass 1.00783
Atom    3 has atomic number 1 and mass 1.00783
Atom    4 has atomic number 1 and mass 1.00783
Atom    5 has atomic number 6 and mass  12.00000
Atom    6 has atomic number 1 and mass 1.00783
Atom    7 has atomic number 1 and mass 1.00783
Atom    8 has atomic number 8 and mass  15.99491
Atom    9 has atomic number 1 and mass 1.00783
Project out gradient direction? [N] N
Stoichiometry C2H6O
Framework group  C1[X(C2H6O)]
Deg. of freedom 21
Full point group                C1    NOp 1
Error: illegal instruction, illegal opcode
rax 0000000000000014, rbx 00002ada2ed9cb48, rcx 0000000000000000
rdx 00002ada2ed9e998, rsp 00007fff37103390, rbp 00007fff37103470
rsi 00002ada2eda0138, rdi 00002ada2eda0138, r8  0000000000000000
r9  00002ada2ed9e998, r10 000000000000001b, r11 ffffffffffffffff
r12 0000000000000000, r13 00002ada2ed9e7e8, r14 00002ada2ed9e998
r15 00002ada2ed9e8c8
  --- traceback not available
Aborted

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