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freq.mld
174 lines (173 loc) · 3.93 KB
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freq.mld
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[MOLDEN FORMAT]
[FREQ]
0.00
0.00
0.00
0.00
0.00
0.00
910.97
923.49
1047.91
1109.05
1283.89
1394.41
1513.93
1713.48
3074.54
3202.03
3371.77
3471.47
[FR-COORD]
C 0.000000 -0.000000 0.053972
N -0.000000 0.000000 2.480209
H 1.812449 0.000000 -0.983185
H 1.658209 -0.000000 3.514444
H -1.658209 -0.000000 3.514444
H -1.812449 -0.000000 -0.983185
[FR-NORM-COORD]
vibration 1
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
vibration 2
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
vibration 3
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
vibration 4
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
vibration 5
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
vibration 6
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
vibration 7
0.000000 0.038036 0.000000
0.000000 -0.140200 -0.000000
-0.000000 0.049637 -0.000000
-0.000000 0.697843 0.000000
-0.000000 0.697843 -0.000000
-0.000000 0.049637 0.000000
vibration 8
0.037849 -0.000000 -0.000000
0.033057 0.000000 0.000000
-0.213213 0.000000 -0.441485
-0.241965 -0.000000 0.447014
-0.241965 -0.000000 -0.447014
-0.213213 -0.000000 0.441485
vibration 9
0.000000 -0.000000 -0.000000
-0.000000 0.000000 -0.000000
-0.000000 -0.477308 -0.000000
-0.000000 0.521706 0.000000
0.000000 -0.521706 -0.000000
-0.000000 0.477308 0.000000
vibration 10
-0.000000 0.163127 0.000000
0.000000 -0.032703 -0.000000
0.000000 -0.695517 0.000000
-0.000000 -0.049150 0.000000
-0.000000 -0.049150 -0.000000
-0.000000 -0.695517 0.000000
vibration 11
-0.150309 -0.000000 0.000000
0.133834 0.000000 -0.000000
0.110194 0.000000 0.484754
-0.144547 0.000000 0.460135
-0.144547 -0.000000 -0.460135
0.110194 0.000000 -0.484754
vibration 12
0.000000 -0.000000 0.030210
-0.000000 0.000000 -0.090512
0.313305 0.000000 0.608938
0.029424 -0.000000 -0.160050
-0.029424 -0.000000 -0.160050
-0.313305 0.000000 0.608938
vibration 13
0.000000 -0.000000 0.130764
-0.000000 0.000000 -0.010179
-0.167298 -0.000000 -0.131058
0.336114 0.000000 -0.577288
-0.336114 -0.000000 -0.577288
0.167298 0.000000 -0.131058
vibration 14
0.000000 0.000000 0.312961
-0.000000 -0.000000 -0.297983
-0.316991 0.000000 -0.128833
-0.421402 -0.000000 0.334619
0.421402 -0.000000 0.334619
0.316991 -0.000000 -0.128833
vibration 15
-0.000000 -0.000000 0.070051
0.000000 0.000000 -0.008850
0.613729 0.000000 -0.347414
-0.008729 0.000000 -0.008449
0.008729 -0.000000 -0.008449
-0.613729 0.000000 -0.347414
vibration 16
-0.104897 -0.000000 -0.000000
0.004657 -0.000000 0.000000
0.613773 0.000000 -0.342464
-0.021168 0.000000 -0.006411
-0.021168 0.000000 0.006411
0.613773 -0.000000 0.342464
vibration 17
0.000000 0.000000 0.006607
0.000000 0.000000 -0.058625
0.004483 0.000000 0.002169
0.603683 -0.000000 0.365789
-0.603683 -0.000000 0.365789
-0.004483 0.000000 0.002169
vibration 18
-0.002462 0.000000 0.000000
-0.087109 0.000000 -0.000000
0.019734 0.000000 -0.012356
0.600156 -0.000000 0.368068
0.600156 0.000000 -0.368068
0.019734 -0.000000 0.012356
[INT]
0.000000000
0.000000000
0.000000000
0.000000000
0.000000000
0.000000000
0.039786000
0.001864000
0.000000000
0.005525000
0.001380000
0.004013000
0.007437000
0.009136000
0.003299000
0.006298000
0.029856000
0.038793000