Dear all, after finding the TS using CI-NEB, the result of frequency calculations give two imaginary frequency. I have seen the vibaration modes. The large one (316.142444 cm-1) is the tendency of the TS. How should I deal with the situation? Many thanks!
92 f/i= 0.508591 THz 3.195575 2PiTHz 16.964786 cm-1 2.103366 meV
X Y Z dx dy dz
3.639519 3.500707 12.131465 -0.024363 0.091461 0.063536
4.378891 3.412228 10.503372 0.005737 0.042583 0.081026
2.855244 2.551915 10.851897 0.007188 0.040632 0.082104
1.092330 4.978055 12.091014 -0.059249 0.039818 -0.054640
0.683857 3.815535 10.811829 -0.003349 0.014427 -0.048768
0.689604 5.561585 10.446137 -0.010328 0.008796 -0.078566
4.228103 5.677758 9.888451 0.004751 0.030372 0.029561
2.060215 3.609595 8.607926 0.155435 -0.096300 -0.000539
2.747349 6.538729 9.860400 -0.006369 0.009225 -0.055048
2.637456 4.669499 10.667784 -0.030126 0.115277 0.013674
3.427191 3.465925 11.047210 -0.017348 0.182613 0.211580
1.192205 4.765794 11.010786 -0.071820 0.082276 -0.165811
3.270958 5.747005 10.254092 -0.035456 0.104537 -0.033834
0.000000 0.000000 0.000000 0 0 0
0.000000 2.950207 -0.000002 0 0 0
0.000000 5.900414 -0.000005 0 0 0
2.554954 1.475102 -0.000002 0 0 0
2.554954 4.425309 -0.000005 0 0 0
2.554954 7.375516 -0.000007 0 0 0
5.109909 2.950205 -0.000005 0 0 0
5.109909 5.900411 -0.000007 0 0 0
5.109909 8.850618 -0.000009 0 0 0
1.703303 2.950206 2.408829 0 0 0
1.703303 5.900413 2.408827 0 0 0
1.703303 8.850619 2.408824 0 0 0
4.258258 4.425308 2.408827 0 0 0
4.258258 7.375515 2.408824 0 0 0
4.258258 10.325722 2.408822 0 0 0
6.813212 5.900410 2.408824 0 0 0
6.813212 8.850618 2.408822 0 0 0
6.813212 11.800824 2.408820 0 0 0
7.660362 4.423700 7.241703 -0.021626 0.027475 -0.008553
7.608420 7.357222 7.229689 -0.227400 0.065900 -0.458873
7.642754 10.342192 7.204965 0.099028 -0.075864 0.078660
2.565624 10.268179 7.226644 -0.142252 0.197264 0.472223
2.535457 4.390571 7.222877 0.121486 -0.054675 0.025651
2.538490 7.379741 7.234394 -0.081739 0.099403 -0.011158
5.133062 11.791330 7.208388 0.126103 -0.024260 -0.088835
5.115508 5.891312 7.238121 -0.094834 0.043078 0.001258
5.102733 8.840101 7.238328 -0.167606 0.113166 -0.004872
0.847919 1.472184 4.812204 0.050233 -0.014356 0.002969
0.831957 4.410941 4.792069 0.027426 0.055133 0.018160
0.843458 7.370024 4.796458 -0.046928 0.025394 -0.006105
3.403818 2.926470 4.792757 -0.037324 -0.038654 -0.015200
3.374480 5.846308 4.847434 -0.047023 0.027943 0.003195
3.400415 8.832333 4.793325 -0.094822 0.131160 0.086474
5.958520 4.417314 4.797609 -0.038771 0.043824 -0.007039
5.947167 7.362810 4.795078 -0.155351 0.025301 -0.090972
5.952199 10.311345 4.798924 0.004626 0.004573 0.000319
93 f/i= 9.477712 THz 59.550223 2PiTHz 316.142444 cm-1 39.196682 meV
X Y Z dx dy dz
3.639519 3.500707 12.131465 0.006409 0.044354 0.003399
4.378891 3.412228 10.503372 0.001354 -0.012929 0.006319
2.855244 2.551915 10.851897 0.011955 -0.012977 0.038996
1.092330 4.978055 12.091014 0.034340 0.023883 0.002676
0.683857 3.815535 10.811829 -0.017187 0.003236 0.034222
0.689604 5.561585 10.446137 -0.010680 -0.005593 0.005278
4.228103 5.677758 9.888451 0.009323 0.026873 0.055641
2.060215 3.609595 8.607926 0.425312 0.695268 0.469404
2.747349 6.538729 9.860400 0.015173 0.021471 0.058200
2.637456 4.669499 10.667784 -0.025089 -0.052117 -0.146980
3.427191 3.465925 11.047210 0.005575 -0.002169 0.016666
1.192205 4.765794 11.010786 -0.002638 -0.001165 0.011202
3.270958 5.747005 10.254092 0.053979 0.099434 0.208319
0.000000 0.000000 0.000000 0 0 0
0.000000 2.950207 -0.000002 0 0 0
0.000000 5.900414 -0.000005 0 0 0
2.554954 1.475102 -0.000002 0 0 0
2.554954 4.425309 -0.000005 0 0 0
2.554954 7.375516 -0.000007 0 0 0
5.109909 2.950205 -0.000005 0 0 0
5.109909 5.900411 -0.000007 0 0 0
5.109909 8.850618 -0.000009 0 0 0
1.703303 2.950206 2.408829 0 0 0
1.703303 5.900413 2.408827 0 0 0
1.703303 8.850619 2.408824 0 0 0
4.258258 4.425308 2.408827 0 0 0
4.258258 7.375515 2.408824 0 0 0
4.258258 10.325722 2.408822 0 0 0
6.813212 5.900410 2.408824 0 0 0
6.813212 8.850618 2.408822 0 0 0
6.813212 11.800824 2.408820 0 0 0
7.660362 4.423700 7.241703 0.004529 0.007469 -0.000738
7.608420 7.357222 7.229689 -0.002314 -0.011595 -0.071387
7.642754 10.342192 7.204965 -0.007611 -0.003404 -0.001410
2.565624 10.268179 7.226644 -0.011091 -0.003219 -0.063695
2.535457 4.390571 7.222877 -0.033135 -0.057154 -0.033295
2.538490 7.379741 7.234394 0.007096 0.007195 -0.007851
5.133062 11.791330 7.208388 0.002754 -0.008154 -0.001902
5.115508 5.891312 7.238121 0.002863 0.009737 -0.006448
5.102733 8.840101 7.238328 -0.000517 -0.001517 0.002457
0.847919 1.472184 4.812204 -0.002538 -0.005049 0.017711
0.831957 4.410941 4.792069 -0.002574 0.007587 0.028240
0.843458 7.370024 4.796458 -0.002607 -0.000422 0.002375
3.403818 2.926470 4.792757 0.006929 0.000748 0.028059
3.374480 5.846308 4.847434 -0.005363 -0.009026 0.020045
3.400415 8.832333 4.793325 0.001101 0.008021 0.010027
5.958520 4.417314 4.797609 0.001162 -0.002014 0.002226
5.947167 7.362810 4.795078 0.005149 0.004939 0.009266
5.952199 10.311345 4.798924 -0.000905 -0.001440 0.000233
Two imaginary frequency
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Re: Two imaginary frequency
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Re: Two imaginary frequency
Thanks!
I have tried EDIFF=1.-e8, POTIM=0.001, but there are still three imaginary frequencies. Any suggestions? Many thanks!
I have tried EDIFF=1.-e8, POTIM=0.001, but there are still three imaginary frequencies. Any suggestions? Many thanks!