Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



I got negative frequency when i did semiempirical calculation using PM3 method

atthar
attharquantum@gmail.com


Hello,

When I did semiempirical calculation using PM3 method, i got three imaginary frequency, they are -38,7; -32,25; and -19,32. I modeled about host-guest interaction complex between cyclodextrin as host and some molecule as guest (there are not transition state because it is not chemical reaction). Here is the input file :

$SYSTEM MWORDS=50 $END
$CONTRL RUNTYP=Optimize $END
$STATPT  HSSEND=.T. OptTol=1e-5 NStep=500 $END
$BASIS GBASIS=PM3 $END
$CONTRL ICHARG=0  MULT=1 $END
$DATA
Molecule specification
C1
C  6.000000 -4.295559 -4.132164 -1.223340
C  6.000000 -3.767370 -3.779221 2.640521
C  6.000000 -3.464794 -4.148894 0.097546
C  6.000000 -4.462500 -3.868317 1.264054
C  6.000000 -3.303063 5.187438 -1.422124
C  6.000000 -4.951800 -2.733811 -1.367374
C  6.000000 -5.827226 -2.463995 -0.109289
C  6.000000 0.288269 -5.151084 1.650169
C  6.000000 0.569594 -4.275904 2.891279
C  6.000000 1.220515 -4.803846 0.449955
C  6.000000 0.751503 -5.627043 -0.793122
C  6.000000 -1.547972 -5.675446 0.240543
C  6.000000 -0.761436 -5.387151 -1.073151
C  6.000000 4.054214 -1.581645 2.925748
C  6.000000 6.039163 0.332060 0.325591
C  6.000000 5.554116 0.772721 -1.084720
C  6.000000 5.085488 -2.827024 -0.662724
C  6.000000 4.504665 -2.524012 1.785259
C  6.000000 4.811890 -1.771964 0.452968
C  6.000000 3.634656 -4.419505 0.637006
C  6.000000 -5.524756 2.853108 -0.195577
C  6.000000 3.859978 -3.774773 -0.760642
C  6.000000 -5.293134 2.094845 -1.533028
C  6.000000 5.568312 2.325433 -1.121398
C  6.000000 -4.713412 0.255341 2.256689
C  6.000000 -6.031155 0.731840 -1.414530
C  6.000000 -5.537891 0.843524 1.087779
C  6.000000 -5.470634 -0.053894 -0.186572
C  6.000000 -1.409754 6.246378 -0.161058
C  6.000000 4.662296 2.879258 0.023883
C  6.000000 5.124989 2.268356 1.386033
C  6.000000 -2.979485 4.958826 1.092870
C  6.000000 -1.798935 5.561258 -1.503221
C  6.000000 -3.522734 4.255573 -0.191226
C  6.000000 -2.935322 4.006739 2.313259
C  6.000000 4.129948 2.532753 2.543491
C  6.000000 3.092092 5.164606 -1.470114
C  6.000000 0.955415 5.631788 -0.147989
C  6.000000 1.852289 5.676393 1.125286
C  6.000000 3.835053 5.185288 -0.100687
C  6.000000 1.822155 6.060614 -1.371280
C  6.000000 1.134809 5.130591 2.382088
H  1.000000 -6.756542 -3.081057 -0.090667
O  8.000000 -6.331839 -1.172134 0.063346
H  1.000000 -5.226031 -3.031948 3.632552
H  1.000000 -3.915846 -4.227256 -3.103197
O  8.000000 -5.754508 -2.761081 -2.524289
H  1.000000 -3.109493 -2.881391 2.714107
O  8.000000 -4.675708 -3.803087 3.705383
O  8.000000 -3.431830 -4.410988 -2.307523
O  8.000000 -5.083464 -2.596036 1.082097
O  8.000000 -2.927680 -5.459043 0.291748
H  1.000000 -6.008339 -1.850824 -2.680418
H  1.000000 -3.146191 -4.674701 2.821808
H  1.000000 -2.674568 -3.359468 0.081919
H  1.000000 -5.075048 -4.934039 -1.197785
H  1.000000 1.272919 -4.513473 -2.289276
H  1.000000 4.632033 5.150883 -2.600961
O  8.000000 1.026835 5.915857 -2.534899
H  1.000000 1.591239 6.102266 -3.275199
O  8.000000 1.525978 -5.369371 -1.941399
O  8.000000 -0.056119 -4.769122 4.042969
H  1.000000 -4.163989 -1.934400 -1.452939
O  8.000000 -1.079553 -4.905446 1.323834
H  1.000000 -1.727964 -4.001276 -1.976430
O  8.000000 2.529603 -5.251466 0.819772
H  1.000000 -5.253105 -4.659364 1.286983
H  1.000000 1.640997 -4.311428 3.158714
O  8.000000 -0.883265 -4.062739 -1.531616
O  8.000000 6.431090 0.303779 -2.081092
H  1.000000 -0.994913 -4.693375 3.915241
H  1.000000 0.404797 -6.233082 1.913279
H  1.000000 1.187841 -3.708568 0.230037
O  8.000000 -0.075944 6.605673 0.040905
O  8.000000 1.942445 5.168030 3.524234
H  1.000000 2.670034 4.563029 3.390106
O  8.000000 4.063402 -2.219680 4.172516
H  1.000000 -1.512907 -6.770518 0.464984
H  1.000000 0.939229 -6.713720 -0.626189
H  1.000000 -1.115440 -6.089936 -1.865969
O  8.000000 5.268226 -2.136676 -1.885997
O  8.000000 6.013526 -1.024213 0.657252
H  1.000000 0.290983 -3.216604 2.712919
H  1.000000 3.339735 -5.246511 -1.858341
H  1.000000 3.056965 -1.139672 2.716762
O  8.000000 3.409947 -3.425331 1.611631
H  1.000000 5.424117 -2.801848 -2.546141
H  1.000000 3.406426 -2.905917 4.150734
H  1.000000 4.765866 -0.744431 3.077847
H  1.000000 5.406142 -3.105918 2.102511
H  1.000000 7.112437 0.582419 0.503437
H  1.000000 4.467104 -5.110211 0.916805
H  1.000000 3.945991 -1.123333 0.164566
O  8.000000 4.529082 1.933923 3.745832
H  1.000000 2.961032 -3.169277 -1.075707
O  8.000000 4.154954 -4.757945 -1.723414
O  8.000000 4.889383 4.291453 0.100047
O  8.000000 5.037923 2.800569 -2.341514
H  1.000000 4.522343 0.986022 3.622045
H  1.000000 6.014940 -3.403734 -0.428738
H  1.000000 6.284879 -0.642916 -2.114293
H  1.000000 -6.601406 3.099539 -0.029110
H  1.000000 4.514092 0.402075 -1.284483
H  1.000000 6.613268 2.707542 -1.004024
H  1.000000 -4.419515 -0.386328 -0.400990
H  1.000000 -4.202243 1.921203 -1.721438
H  1.000000 -7.132924 0.888813 -1.300858
O  8.000000 -4.959121 2.123589 0.866211
H  1.000000 -3.668641 0.044838 1.928523
H  1.000000 5.568126 2.424399 -3.032147
O  8.000000 -5.857796 2.808376 -2.608294
O  8.000000 -4.718994 1.054326 3.404311
O  8.000000 -5.806194 -0.056954 -2.568847
H  1.000000 -5.154355 -0.692250 2.614484
H  1.000000 -6.603080 0.986093 1.396138
H  1.000000 -6.060509 0.472837 -3.314479
H  1.000000 -4.384540 1.920291 3.176804
H  1.000000 3.588778 2.614265 -0.185218
H  1.000000 -3.933283 6.107063 -1.328775
H  1.000000 -1.920605 7.230419 -0.027286
H  1.000000 -1.189138 4.637226 -1.675706
H  1.000000 -2.200876 3.191802 2.149608
H  1.000000 -3.603077 5.857747 1.324369
H  1.000000 -5.279877 3.563103 -2.732598
H  1.000000 -3.921700 3.538828 2.507723
O  8.000000 -3.710024 4.478562 -2.579002
O  8.000000 -1.628486 6.455466 -2.578101
H  1.000000 -3.000874 3.279699 -0.351573
H  1.000000 -0.679421 6.533348 -2.687301
H  1.000000 -3.477567 5.019807 -3.323695
O  8.000000 -4.932740 4.100614 -0.001439
H  1.000000 6.140163 2.655701 1.647919
H  1.000000 3.105387 2.211147 2.264104
O  8.000000 -2.677980 4.679017 3.512633
H  1.000000 -1.803009 5.046746 3.460013
H  1.000000 2.112508 7.136969 -1.270525
H  1.000000 0.547241 4.600857 -0.302974
H  1.000000 2.806214 4.120807 -1.759799
O  8.000000 -1.625820 5.375854 0.925476
H  1.000000 0.284509 5.783044 2.650222
H  1.000000 4.346894 6.162553 0.076470
H  1.000000 2.207487 6.720872 1.307690
H  1.000000 0.745157 4.108000 2.204254
O  8.000000 2.979389 4.825356 0.953204
O  8.000000 3.901524 5.742606 -2.473059
H  1.000000 4.088654 3.609019 2.806967
O  8.000000 5.183004 0.847808 1.312869
C  6.000000 -1.352761 -1.213186 3.924063
C  6.000000 -0.725351 -0.430317 2.940965
C  6.000000 0.534753 0.176202 3.166067
C  6.000000 1.193191 0.030249 4.400827
C  6.000000 0.557127 -0.722542 5.363585
C  6.000000 -0.694944 -1.337738 5.128152
N  7.000000 -1.090042 -0.096452 1.624615
C  6.000000 -0.081934 0.732601 1.091818
N  7.000000 0.900185 0.874873 2.004990
S  16.000000 -0.069815 1.531448 -0.512875
C  6.000000 1.542707 0.886962 -1.171981
C  6.000000 1.537478 0.625539 -2.639904
N  7.000000 1.712069 1.697800 -3.459226
C  6.000000 1.750651 1.531052 -4.796941
C  6.000000 1.616725 0.273856 -5.384161
C  6.000000 1.433228 -0.833118 -4.550184
C  6.000000 1.387094 -0.677813 -3.152899
O  8.000000 1.169575 -2.098244 -5.067933
C  6.000000 2.089217 -2.595296 -6.005220
C  6.000000 3.256449 -3.377818 -5.291889
F  9.000000 2.845114 -4.223825 -4.323836
C  6.000000 1.165117 -1.818013 -2.231889
O  8.000000 -1.207678 0.807467 -1.274857
F  9.000000 3.974342 -4.138779 -6.144928
F  9.000000 4.164942 -2.578566 -4.691288
H  1.000000 1.646691 0.168914 -6.474894
H  1.000000 1.890100 2.444981 -5.386203
H  1.000000 -2.009797 -0.204809 1.257846
H  1.000000 2.168639 0.500439 4.575667
H  1.000000 1.029623 -0.859329 6.342861
H  1.000000 -1.144685 -1.934887 5.929586
H  1.000000 -2.318576 -1.703589 3.724897
H  1.000000 0.143401 -1.781749 -1.824406
H  1.000000 1.869046 -1.779497 -1.374209
H  1.000000 1.288708 -2.802872 -2.712447
H  1.000000 2.515241 -1.823680 -6.673725
H  1.000000 1.477996 -3.298849 -6.595942
H  1.000000 2.302078 1.662965 -0.902917
H  1.000000 1.864868 -0.041459 -0.648239
$END

Are there any solution to fix this problem in order to i can get all positive frequency?

Thank you very much.

Regards,
atthar


[ Previous ] [ Next ] [ Index ]           Tue Apr 7 '15 3:13am
[ Reply ] [ Edit ] [ Delete ]           This message read 486 times