| 3:14:55 AM PST - Wed, Feb 14th 2018 |
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Hello,
the calculation took a while to converge, that is why I am only answering now.
The calculation results now in positive frequencies :
Quote:
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 0.000 || 0.000000 0.000 0.000 0.002
2 0.000 || 0.000003 0.000 0.003 0.062
3 0.000 || 0.000004 0.000 0.004 0.078
4 0.000 || 0.000001 0.000 0.001 0.022
5 0.000 || 0.000001 0.000 0.001 0.018
6 0.000 || 0.000003 0.000 0.003 0.051
7 36.978 || 0.000707 0.016 0.689 13.364
8 41.025 || 0.000018 0.000 0.018 0.340
9 44.622 || 0.000000 0.000 0.000 0.000
10 48.339 || 0.000090 0.002 0.087 1.693
11 62.376 || 0.000032 0.001 0.031 0.596
12 66.355 || 0.000217 0.005 0.212 4.108
13 73.788 || 0.000000 0.000 0.000 0.000
14 78.852 || 0.000064 0.001 0.062 1.211
15 85.201 || 0.000102 0.002 0.099 1.921
16 92.155 || 0.000014 0.000 0.014 0.263
17 92.340 || 0.000000 0.000 0.000 0.000
18 94.873 || 0.000034 0.001 0.033 0.645
19 96.902 || 0.000115 0.003 0.112 2.171
20 99.945 || 0.000013 0.000 0.013 0.248
21 100.391 || 0.000066 0.002 0.064 1.246
22 109.354 || 0.000004 0.000 0.004 0.071
23 115.161 || 0.000000 0.000 0.000 0.000
24 120.202 || 0.000820 0.019 0.799 15.496
25 120.615 || 0.000522 0.012 0.509 9.866
26 121.296 || 0.000000 0.000 0.000 0.005
27 123.603 || 0.000023 0.001 0.022 0.430
28 125.202 || 0.000038 0.001 0.037 0.712
29 130.179 || 0.001205 0.028 1.175 22.785
30 134.724 || 0.000006 0.000 0.006 0.113
31 144.670 || 0.000067 0.002 0.065 1.268
32 151.020 || 0.000126 0.003 0.123 2.382
33 163.944 || 0.000144 0.003 0.141 2.725
34 171.920 || 0.005047 0.116 4.920 95.409
35 207.843 || 0.005772 0.133 5.627 109.104
36 216.643 || 0.003788 0.087 3.692 71.596
----------------------------------------------------------------------------
Which of your changes made my negative frequencies disappear?
Thank you in advance!
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