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AMPAC 8 User Manual |
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AMPAC 8 User Manual |
This examples illustrates a FORCE calculation and the generation of thermodynamic data (THERMO) for p-Xylene. Note that only those items different from or not present in the above example will be described here.
am1 rhf singlet t=auto truste force thermo rot=2 trans=2p-xylene Thermo with trans=2 to remove internal rotation of methyls C 0.000000 0 0.000000 0 0.000000 0 0 0 0
C 1.395052 1 0.000000 0 0.000000 0 1 0 0 C 1.396919 1 120.474038 1 0.000000 0 2 1 0 C 1.396919 1 119.051836 1 -0.106881 1 3 2 1 C 1.395052 1 120.474038 1 0.106881 1 4 3 2 C 1.396919 1 120.474038 1 0.108409 1 1 2 3 H 1.100167 1 119.542900 1 179.980911 1 1 6 5 H 1.100167 1 119.983003 1 -179.979770 1 2 1 6 H 1.100167 1 119.542900 1 -179.980911 1 4 3 2 H 1.100167 1 119.983003 1 179.979770 1 5 4 3 C 1.480664 1 120.472114 1 -179.388508 1 3 2 1 H 1.119254 1 109.937276 1 89.635686 1 11 3 2 H 1.116344 1 111.043245 1 -149.505323 1 11 3 2 H 1.116344 1 111.043245 1 -31.223306 1 11 3 2 C 1.480664 1 120.472114 1 -179.388508 1 6 1 2 H 1.116344 1 111.043245 1 -149.505323 1 15 6 1 H 1.116344 1 111.043245 1 -31.223306 1 15 6 1 H 1.119254 1 109.937276 1 89.635686 1 15 6 1 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
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The keywords call for a frequency calculation (in Cartesians) along with the generation of thermodynamic data. THERMO can only be requested if a keyword requiring computation of the Hessian (matrix of second derivatives) is used (see discussion of the THERMO keyword). In order to obtain correct results for the energy partition, the symmetry number for the point group must be given. The TS's point group is C2h , requiring ROT=2. The keyword TRANS=2 was added to remove the low frequency internal rotational modes of the two methyl groups to insure good thermodynamic properties. |
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This geometry was pre-optimized. If the geometry is not pre-optimized, then one of AMPAC's geometry optimizers (energy minimizers: TRUSTE, EF, NEWTON, BFGS, DFP; gradient minimizers: TRUSTG, TS, or LTRD) should be specified along with FORCE, so that the geometry will be optimized just prior to computing frequencies. |
Timestamp: 2004-02-12-14-45-17-0000007955-hpux
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AM1 CALCULATION RESULTS
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* AMPAC Version 8.13
* Presented by:
*
* Semichem, Inc.
* PO Box 1649
* Shawnee KS 66222
* (913)268-3271
* (913)268-3445 (fax)
*
* TRUSTE - MINIMISE ENERGY USING TRUST REGION
* FORCE - FORCE CALCULATION SPECIFIED
* THERMO - THERMODYNAMIC QUANTITIES TO BE CALCULATED
* ROT - SYMMETRY NUMBER OF 2 SPECIFIED
* TRANS= - 2 LOWEST VIBRATIONS TO BE DELETED FROM THERMO CALC.
* T=AUTO - AUTOMATIC DETERMINATION OF ALLOWED TIME
* SINGLET - IS THE REQUIRED SPIN MULTIPLICITY
* AM1 - THE AM1 HAMILTONIAN TO BE USED
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AM1 RHF SINGLET T=AUTO TRUSTE FORCE THERMO ROT=2 TRANS=2
p-xylene
Thermo with trans=2 to remove internal rotation of methyls
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 C
2 C 1.39505 * 1
3 C 1.39692 * 120.47404 * 2 1
4 C 1.39692 * 119.05184 * -0.10688 * 3 2 1
5 C 1.39505 * 120.47404 * 0.10688 * 4 3 2
6 C 1.39692 * 120.47404 * 0.10841 * 1 2 3
7 H 1.10017 * 119.54290 * 179.98091 * 1 6 5
8 H 1.10017 * 119.98300 * -179.97977 * 2 1 6
9 H 1.10017 * 119.54290 * -179.98091 * 4 3 2
10 H 1.10017 * 119.98300 * 179.97977 * 5 4 3
11 C 1.48066 * 120.47211 * -179.38851 * 3 2 1
12 H 1.11925 * 109.93728 * 89.63569 * 11 3 2
13 H 1.11634 * 111.04324 * -149.50532 * 11 3 2
14 H 1.11634 * 111.04324 * -31.22331 * 11 3 2
15 C 1.48066 * 120.47211 * -179.38851 * 6 1 2
16 H 1.11634 * 111.04324 * -149.50532 * 15 6 1
17 H 1.11634 * 111.04324 * -31.22331 * 15 6 1
18 H 1.11925 * 109.93728 * 89.63569 * 15 6 1
MOLECULAR POINT GROUP SYMMETRY CRITERIA
C2H 0.10000000
SINGLET STATE CALCULATION
** REFERENCES TO PARAMETERS **
H (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
C (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 6 0.0000 0.0000 0.0000
2 6 1.3951 0.0000 0.0000
3 6 2.1035 1.2039 0.0000
4 6 1.3951 2.4079 -0.0023
5 6 -0.0000 2.4079 -0.0023
6 6 -0.7084 1.2039 -0.0023
7 1 -0.5498 -0.9529 0.0003
8 1 1.9449 -0.9529 0.0015
9 1 1.9449 3.3608 -0.0026
10 1 -0.5498 3.3608 -0.0037
11 6 3.5841 1.2039 -0.0136
12 1 3.9561 1.2029 -1.0693
13 1 3.9898 2.0988 0.5162
14 1 3.9898 0.3100 0.5179
15 6 -2.1890 1.2040 0.0113
16 1 -2.5948 2.0979 -0.5202
17 1 -2.5948 0.3091 -0.5185
18 1 -2.5610 1.2050 1.0670
STANDARD DEVIATION ON ENERGY (KCAL) 0.00000055522
STANDARD DEVIATION ON GRADIENT (KCAL/A,RD,RD) 0.00011813 0.00023443 0.00015381
"FORCE" CALCULATION (RELEASE MARCH 1999)
HEAT OF FORMATION= 6.787932 kcal/mole
RMS GRADIENT NORM= 0.020074 kcal/mole/A
ORIENTATION OF MOLECULE IN FORCE CALCULATION:
NO. ATOM X Y Z NO. ATOM X Y Z
1 6 0.0000 0.0000 0.0000 2 6 1.3923 0.0000 0.0000
3 6 2.1021 1.2064 0.0000 4 6 1.3922 2.4128 -0.0002
5 6 -0.0001 2.4127 -0.0006 6 6 -0.7100 1.2063 0.0002
7 1 -0.5473 -0.9544 -0.0006 8 1 1.9396 -0.9544 0.0006
9 1 1.9396 3.3671 0.0004 10 1 -0.5476 3.3670 -0.0020
11 6 3.5826 1.2066 -0.0150 12 1 3.9535 1.2062 -1.0713
13 1 3.9883 2.1138 0.4967 14 1 3.9885 0.2998 0.4975
15 6 -2.1905 1.2062 0.0159 16 1 -2.5966 2.1131 -0.4961
17 1 -2.5965 0.2994 -0.4964 18 1 -2.5605 1.2059 1.0725
HESSIAN BUILT IN 48 INTERNAL COORDINATES DEFINED AS FOLLOW:
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 C
2 C 1.39226 * 1
3 C 1.39976 * 120.47200 * 2 1
4 C 1.39976 * 119.05275 * -0.00949 * 3 2 1
5 C 1.39227 * 120.47173 * -0.01162 * 4 3 2
6 C 1.39976 * 120.47857 * -0.00798 * 1 2 3
7 H 1.10017 * 119.68655 * 180.07604 * 1 6 5
8 H 1.10017 * 119.83561 * -180.04151 * 2 1 6
9 H 1.10017 * 119.68328 * -180.03572 * 4 3 2
10 H 1.10017 * 119.84041 * 180.07061 * 5 4 3
11 C 1.48058 * 120.47596 * -179.32578 * 3 2 1
12 H 1.11948 * 109.92899 * 89.63541 * 11 3 2
13 H 1.11782 * 111.00012 * -150.71948 * 11 3 2
14 H 1.11781 * 110.99864 * -30.01100 * 11 3 2
15 C 1.48057 * 120.47095 * -179.29315 * 6 1 2
16 H 1.11782 * 111.00140 * -150.70052 * 15 6 1
17 H 1.11782 * 111.00474 * -30.02331 * 15 6 1
18 H 1.11951 * 109.91191 * 89.63406 * 15 6 1
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1),
REDUCED FORCE CONSTANTS (MILLIDYNE/ANGSTROMS),
DIPOLE DERIVATIVES (DEBYE/ANGSTROMS),
AND NORMAL MODES (CARTESIAN COORDINATES):
FREQ : -0.000 -0.000 -0.000 0.000 0.000 0.000 23.022 26.886 
ERROR : 0.000 0.000 0.000 0.000 0.000 0.000 0.043 0.040
F-CST : -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00016 0.00021 
DIP(X): -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
DIP(Y): 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.068 0.001
DIP(Z): -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
DIP TOT 0.000 0.000 0.000 0.000 0.000 0.000 0.068 0.001 
1C (x) -0.1129 0.0018 0.0000 -0.0022 0.0040 0.0030 -0.0009 0.0034
1C (y) 0.0185 -0.0717 -0.0424 -0.0048 0.0375 0.0427 -0.0041 -0.0028
1C (z) 0.0066 0.0782 0.0431 0.0039 0.1146 0.0702 0.0007 -0.0337
2C (x) -0.1129 0.0018 0.0000 -0.0022 0.0040 0.0030 0.0008 0.0035
2C (y) -0.0163 -0.0552 -0.0580 0.0201 0.0588 0.0019 -0.0042 0.0027
2C (z) 0.0073 0.0932 0.0013 -0.0536 0.1079 0.0531 0.0004 -0.0338
3C (x) -0.0827 -0.0125 0.0135 -0.0238 -0.0145 0.0383 -0.0000 0.0000
3C (y) -0.0341 -0.0468 -0.0659 0.0328 0.0696 -0.0189 -0.0056 0.0051
3C (z) 0.0037 0.0174 0.0101 -0.1000 0.0625 -0.0285 0.0000 -0.0000
4C (x) -0.0525 -0.0268 0.0270 -0.0454 -0.0329 0.0737 -0.0008 -0.0035
4C (y) -0.0163 -0.0552 -0.0580 0.0201 0.0588 0.0019 -0.0042 0.0027
4C (z) -0.0006 -0.0738 0.0615 -0.0878 0.0238 -0.0926 -0.0004 0.0337
5C (x) -0.0525 -0.0268 0.0270 -0.0454 -0.0329 0.0737 0.0009 -0.0034
5C (y) 0.0185 -0.0717 -0.0424 -0.0048 0.0375 0.0427 -0.0041 -0.0028
5C (z) -0.0012 -0.0888 0.1032 -0.0304 0.0304 -0.0755 -0.0007 0.0337
6C (x) -0.0827 -0.0125 0.0135 -0.0238 -0.0145 0.0383 0.0000 -0.0000
6C (y) 0.0363 -0.0801 -0.0345 -0.0175 0.0267 0.0635 -0.0055 -0.0053
6C (z) 0.0024 -0.0130 0.0944 0.0161 0.0759 0.0061 -0.0000 -0.0000
7H (x) -0.1367 0.0131 -0.0107 0.0148 0.0186 -0.0249 0.0018 0.0087
7H (y) 0.0322 -0.0782 -0.0363 -0.0146 0.0291 0.0587 -0.0057 -0.0059
7H (z) 0.0095 0.1383 0.0357 0.0400 0.1505 0.1346 0.0016 -0.0602
8H (x) -0.1367 0.0131 -0.0106 0.0149 0.0186 -0.0249 -0.0021 0.0086
8H (y) -0.0300 -0.0487 -0.0641 0.0299 0.0672 -0.0141 -0.0059 0.0057
8H (z) 0.0106 0.1652 -0.0389 -0.0626 0.1386 0.1040 0.0004 -0.0602
9H (x) -0.0286 -0.0381 0.0377 -0.0624 -0.0475 0.1016 0.0021 -0.0086
9H (y) -0.0300 -0.0487 -0.0641 0.0299 0.0672 -0.0141 -0.0059 0.0058
9H (z) -0.0034 -0.1339 0.0689 -0.1240 -0.0121 -0.1569 -0.0004 0.0602
10H (x) -0.0286 -0.0381 0.0376 -0.0625 -0.0475 0.1016 -0.0018 -0.0087
10H (y) 0.0322 -0.0783 -0.0362 -0.0146 0.0291 0.0586 -0.0057 -0.0059
10H (z) -0.0046 -0.1608 0.1434 -0.0213 -0.0003 -0.1263 -0.0016 0.0602
11C (x) -0.0827 -0.0124 0.0131 -0.0244 -0.0145 0.0382 -0.0000 0.0000
11C (y) -0.0711 -0.0303 -0.0821 0.0591 0.0917 -0.0631 0.0095 -0.0038
11C (z) 0.0044 0.0333 -0.0342 -0.1612 0.0554 -0.0467 -0.0000 0.0000
12H (x) -0.0822 -0.0010 -0.0186 -0.0680 -0.0196 0.0252 -0.0001 0.0001
12H (y) -0.0839 -0.0990 -0.0599 0.0507 0.0606 -0.1378 0.4330 -0.3984
12H (z) 0.0045 0.0374 -0.0453 -0.1765 0.0537 -0.0512 -0.0002 0.0002
13H (x) -0.0602 -0.0286 0.0386 -0.0195 -0.0260 0.0710 -0.0148 0.0113
13H (y) -0.0796 0.0100 -0.0994 0.0736 0.1158 -0.0441 -0.1843 0.1783
13H (z) 0.0016 -0.0251 -0.0237 -0.1908 0.0218 -0.1065 0.3566 -0.3331
14H (x) -0.1056 -0.0071 0.0183 0.0130 0.0018 0.0179 0.0149 -0.0113
14H (y) -0.0796 0.0100 -0.0994 0.0736 0.1158 -0.0441 -0.1846 0.1786
14H (z) 0.0075 0.1005 -0.0690 -0.1651 0.0851 0.0031 -0.3565 0.3330
15C (x) -0.0827 -0.0127 0.0140 -0.0231 -0.0144 0.0385 -0.0000 -0.0000
15C (y) 0.0734 -0.0966 -0.0183 -0.0438 0.0046 0.1078 0.0094 0.0041
15C (z) 0.0017 -0.0289 0.1388 0.0772 0.0829 0.0243 0.0000 0.0000
16H (x) -0.0598 -0.0179 0.0088 -0.0605 -0.0307 0.0588 0.0143 0.0116
16H (y) 0.0819 -0.1368 -0.0010 -0.0583 -0.0195 0.0888 -0.1783 -0.1846
16H (z) -0.0015 -0.0961 0.1736 0.0811 0.0532 -0.0254 -0.3451 -0.3448
17H (x) -0.1051 0.0036 -0.0115 -0.0281 -0.0030 0.0057 -0.0143 -0.0116
17H (y) 0.0819 -0.1368 -0.0010 -0.0583 -0.0195 0.0888 -0.1785 -0.1847
17H (z) 0.0044 0.0294 0.1283 0.1069 0.1165 0.0841 0.3451 0.3447
18H (x) -0.0832 -0.0241 0.0457 0.0205 -0.0093 0.0515 -0.0000 -0.0000
18H (y) 0.0861 -0.0278 -0.0405 -0.0354 0.0358 0.1824 0.4194 0.4128
18H (z) 0.0015 -0.0329 0.1498 0.0925 0.0847 0.0289 0.0001 0.0001
FREQ : 126.759 298.685 310.163 371.900 417.592 504.419 507.805 659.030
ERROR : 0.081 0.145 0.058 0.228 0.117 0.069 0.262 0.284
F-CST : 0.00473 0.02628 0.02834 0.04075 0.05137 0.07496 0.07597 0.12795
DIP(X): 0.008 -0.000 -0.000 -0.000 0.000 0.000 -0.011 0.000
DIP(Y): 0.000 0.000 0.117 0.009 0.000 -0.000 0.000 0.000
DIP(Z): 0.172 0.000 -0.000 0.000 0.000 -0.001 0.773 -0.000
DIP TOT 0.172 0.000 0.117 0.009 0.000 0.001 0.773 0.000
1C (x) -0.0006 0.0001 -0.0072 0.0001 -0.0483 -0.0081 -0.0017 -0.0003
1C (y) -0.0001 -0.0009 -0.0582 -0.0016 0.0608 0.0568 -0.0003 0.0025
1C (z) -0.0730 -0.0827 -0.0024 0.1135 -0.0014 -0.0040 0.0406 0.0650
2C (x) -0.0006 -0.0001 0.0072 -0.0000 -0.0483 0.0081 -0.0017 0.0003
2C (y) 0.0001 -0.0009 -0.0582 -0.0015 -0.0608 0.0568 0.0004 0.0026
2C (z) -0.0730 0.0828 0.0023 -0.1135 -0.0017 0.0038 0.0406 -0.0650
3C (x) -0.0006 -0.0015 0.0000 -0.0000 0.0000 0.1094 -0.0000 0.0044
3C (y) -0.0000 -0.0001 -0.0566 -0.0010 -0.0924 0.0000 -0.0000 0.0000
3C (z) -0.0222 0.1128 -0.0002 -0.0001 -0.0000 -0.0000 -0.1478 0.1243
4C (x) -0.0007 -0.0001 -0.0072 -0.0000 0.0482 0.0081 -0.0018 0.0004
4C (y) -0.0001 0.0007 -0.0582 -0.0014 -0.0609 -0.0568 -0.0005 -0.0026
4C (z) -0.0730 0.0828 -0.0025 0.1135 0.0017 0.0038 0.0406 -0.0650
5C (x) -0.0007 0.0001 0.0072 -0.0001 0.0482 -0.0081 -0.0018 -0.0003
5C (y) 0.0000 0.0007 -0.0582 -0.0016 0.0608 -0.0569 0.0004 -0.0025
5C (z) -0.0730 -0.0828 0.0026 -0.1135 0.0014 -0.0040 0.0406 0.0650
6C (x) -0.0006 0.0014 0.0000 0.0000 -0.0000 -0.1094 -0.0004 -0.0045
6C (y) -0.0000 -0.0001 -0.0566 -0.0011 0.0924 0.0000 -0.0000 -0.0001
6C (z) -0.0222 -0.1128 0.0002 0.0000 -0.0001 0.0004 -0.1478 -0.1243
7H (x) -0.0006 -0.0008 -0.0057 -0.0009 -0.1213 0.0518 -0.0036 0.0006
7H (y) -0.0001 -0.0003 -0.0581 -0.0010 0.1002 0.0201 0.0007 0.0019
7H (z) -0.0888 -0.1533 -0.0075 0.3073 -0.0010 -0.0115 0.2625 0.2847
8H (x) -0.0005 0.0008 0.0057 0.0011 -0.1213 -0.0518 -0.0038 -0.0005
8H (y) 0.0001 -0.0003 -0.0580 -0.0008 -0.1003 0.0201 -0.0008 0.0021
8H (z) -0.0888 0.1533 0.0073 -0.3073 -0.0016 0.0106 0.2624 -0.2848
9H (x) -0.0006 0.0007 -0.0057 -0.0012 0.1213 -0.0518 -0.0039 -0.0004
9H (y) -0.0001 0.0002 -0.0580 -0.0008 -0.1003 -0.0201 0.0008 -0.0020
9H (z) -0.0888 0.1534 -0.0078 0.3073 0.0017 0.0107 0.2624 -0.2846
10H (x) -0.0006 -0.0007 0.0057 0.0010 0.1213 0.0517 -0.0037 0.0005
10H (y) 0.0000 0.0001 -0.0581 -0.0012 0.1002 -0.0201 -0.0006 -0.0018
10H (z) -0.0888 -0.1533 0.0079 -0.3073 0.0010 -0.0114 0.2625 0.2845
11C (x) 0.0012 -0.0041 0.0000 -0.0000 0.0000 0.1335 0.0028 0.0034
11C (y) 0.0000 0.0002 0.1329 0.0031 0.0854 0.0000 -0.0000 0.0000
11C (z) 0.1368 -0.0622 0.0001 0.0000 -0.0000 -0.0033 0.0043 0.0136
12H (x) 0.1252 -0.1689 0.0003 0.0000 0.0001 0.1427 0.1752 -0.1608
12H (y) 0.0001 0.0002 0.1641 0.0023 0.1314 -0.0000 -0.0000 -0.0000
12H (z) 0.1811 -0.1227 0.0002 0.0000 -0.0000 0.0005 0.0688 -0.0489
13H (x) -0.0585 0.0739 -0.1369 -0.0025 -0.1419 0.1327 -0.0770 0.0787
13H (y) -0.0004 0.0016 0.2145 0.0048 0.1666 0.0001 -0.0015 0.0015
13H (z) 0.1855 -0.1290 -0.0303 -0.0009 -0.0232 -0.0035 0.0747 -0.0541
14H (x) -0.0586 0.0744 0.1367 0.0024 0.1419 0.1327 -0.0772 0.0788
14H (y) 0.0004 -0.0010 0.2146 0.0048 0.1666 -0.0001 0.0014 -0.0014
14H (z) 0.1854 -0.1289 0.0306 0.0010 0.0232 -0.0035 0.0746 -0.0541
15C (x) 0.0013 0.0041 -0.0000 0.0000 0.0000 -0.1335 0.0024 -0.0034
15C (y) 0.0000 0.0002 0.1329 0.0033 -0.0853 0.0000 0.0000 -0.0000
15C (z) 0.1368 0.0622 -0.0001 -0.0000 0.0000 0.0033 0.0042 -0.0136
16H (x) -0.0584 -0.0739 0.1370 0.0028 -0.1419 -0.1325 -0.0773 -0.0786
16H (y) 0.0004 0.0016 0.2146 0.0051 -0.1666 0.0001 0.0015 0.0015
16H (z) 0.1856 0.1291 0.0302 0.0010 -0.0230 0.0034 0.0747 0.0541
17H (x) -0.0585 -0.0744 -0.1367 -0.0027 0.1418 -0.1325 -0.0775 -0.0788
17H (y) -0.0003 -0.0009 0.2146 0.0051 -0.1666 -0.0001 -0.0014 -0.0014
17H (z) 0.1855 0.1290 -0.0306 -0.0010 0.0231 0.0034 0.0747 0.0541
18H (x) 0.1253 0.1690 -0.0003 -0.0000 0.0001 -0.1430 0.1749 0.1607
18H (y) -0.0000 0.0003 0.1641 0.0025 -0.1314 -0.0000 0.0001 0.0000
18H (z) 0.1810 0.1225 -0.0002 -0.0000 0.0001 -0.0006 0.0686 0.0487
FREQ : 676.392 842.090 852.879 887.115 969.906 986.819 1035.095 1036.248
ERROR : 0.119 0.118 0.114 1.201 0.405 0.826 0.260 0.086
F-CST : 0.13478 0.20890 0.21429 0.23184 0.27713 0.28688 0.31564 0.31634
DIP(X): -0.000 -0.066 0.123 0.000 -0.000 0.000 -0.000 0.000
DIP(Y): 0.000 0.000 0.000 -0.000 -0.000 0.019 -0.225 0.010
DIP(Z): -0.000 0.742 0.803 0.000 -0.001 0.000 0.000 -0.001
DIP TOT 0.000 0.745 0.812 0.000 0.001 0.019 0.225 0.010
1C (x) 0.1067 0.0611 -0.0594 0.0001 0.0005 0.0000 -0.0007 -0.0239
1C (y) 0.0844 0.0333 -0.0331 -0.0001 0.0044 0.0006 -0.0472 -0.1082
1C (z) 0.0001 -0.0426 -0.0456 -0.0664 0.0845 0.0891 0.0006 0.0070
2C (x) 0.1067 0.0611 -0.0594 0.0002 -0.0005 0.0000 0.0008 0.0239
2C (y) -0.0844 -0.0333 0.0331 0.0001 0.0044 0.0006 -0.0470 -0.1081
2C (z) 0.0000 -0.0427 -0.0457 -0.0665 -0.0844 -0.0890 -0.0007 -0.0070
3C (x) -0.0000 -0.0288 0.0300 0.0000 0.0026 0.0000 -0.0011 -0.0241
3C (y) -0.0360 0.0000 -0.0000 0.0005 0.0000 -0.0003 0.0290 -0.0013
3C (z) 0.0001 0.0294 0.0406 -0.0000 0.0130 -0.0000 0.0006 0.0111
4C (x) -0.1067 0.0611 -0.0594 -0.0002 -0.0005 -0.0001 0.0014 0.0239
4C (y) -0.0844 0.0333 -0.0331 0.0001 -0.0044 0.0005 -0.0368 0.1121
4C (z) -0.0001 -0.0427 -0.0457 0.0665 -0.0845 0.0890 -0.0000 -0.0069
5C (x) -0.1067 0.0611 -0.0594 -0.0001 0.0005 0.0001 -0.0015 -0.0239
5C (y) 0.0844 -0.0334 0.0331 -0.0001 -0.0044 0.0004 -0.0367 0.1120
5C (z) -0.0001 -0.0426 -0.0457 0.0664 0.0846 -0.0891 0.0000 0.0069
6C (x) -0.0000 -0.0289 0.0300 0.0000 -0.0026 -0.0000 0.0011 0.0241
6C (y) 0.0360 0.0000 -0.0000 -0.0005 0.0000 -0.0002 0.0290 -0.0013
6C (z) -0.0000 0.0294 0.0406 0.0000 -0.0131 0.0000 -0.0005 -0.0112
7H (x) 0.0716 0.0902 -0.0902 -0.0022 0.0067 0.0042 -0.0550 -0.1322
7H (y) 0.0988 0.0141 -0.0135 0.0009 0.0012 -0.0016 -0.0151 -0.0465
7H (z) 0.0003 0.2736 0.2796 0.4419 -0.3601 -0.3921 -0.0041 -0.0226
8H (x) 0.0716 0.0901 -0.0903 -0.0024 -0.0069 -0.0044 0.0558 0.1323
8H (y) -0.0988 -0.0142 0.0134 -0.0011 0.0011 -0.0017 -0.0146 -0.0464
8H (z) 0.0002 0.2739 0.2798 0.4423 0.3597 0.3916 0.0042 0.0226
9H (x) -0.0716 0.0901 -0.0904 0.0024 -0.0068 0.0042 -0.0433 0.1370
9H (y) -0.0988 0.0142 -0.0134 -0.0011 -0.0011 -0.0017 -0.0102 0.0475
9H (z) -0.0003 0.2740 0.2799 -0.4424 0.3598 -0.3915 -0.0021 0.0223
10H (x) -0.0715 0.0901 -0.0904 0.0023 0.0067 -0.0042 0.0427 -0.1370
10H (y) 0.0988 -0.0140 0.0137 0.0006 -0.0015 -0.0014 -0.0105 0.0475
10H (z) -0.0003 0.2736 0.2797 -0.4418 -0.3604 0.3920 0.0022 -0.0227
11C (x) -0.0000 -0.0841 0.0822 -0.0000 -0.0023 -0.0001 0.0042 0.0896
11C (y) -0.0229 0.0000 -0.0000 0.0007 0.0000 -0.0005 0.0853 -0.0040
11C (z) 0.0000 0.0197 0.0143 0.0000 0.0302 0.0000 -0.0004 -0.0074
12H (x) -0.0001 -0.2359 -0.0345 -0.0001 -0.1840 -0.0002 0.0072 0.1500
12H (y) -0.0315 -0.0000 0.0000 -0.0028 -0.0000 -0.0010 -0.1067 0.0050
12H (z) -0.0000 -0.0415 -0.0316 -0.0000 -0.0436 -0.0000 0.0009 0.0186
13H (x) 0.0111 -0.0270 0.1470 0.0033 0.0783 -0.0023 0.3982 0.0858
13H (y) -0.0330 0.0041 0.0005 -0.0018 0.0038 0.0000 -0.1176 -0.0063
13H (z) 0.0045 -0.0376 -0.0462 0.0010 -0.0505 0.0007 0.0039 -0.0007
14H (x) -0.0110 -0.0270 0.1472 -0.0033 0.0784 0.0023 -0.3883 0.1230
14H (y) -0.0330 -0.0042 -0.0004 -0.0019 -0.0038 -0.0000 -0.1166 0.0174
14H (z) -0.0045 -0.0375 -0.0462 -0.0010 -0.0505 -0.0008 -0.0039 -0.0004
15C (x) -0.0000 -0.0841 0.0822 0.0000 0.0023 0.0000 -0.0042 -0.0896
15C (y) 0.0229 0.0000 0.0000 -0.0007 0.0000 -0.0004 0.0860 -0.0040
15C (z) -0.0000 0.0197 0.0142 0.0000 -0.0302 -0.0000 0.0003 0.0076
16H (x) 0.0111 -0.0273 0.1469 0.0033 -0.0783 0.0022 -0.4008 -0.0858
16H (y) 0.0330 -0.0042 -0.0005 0.0018 0.0038 -0.0000 -0.1185 -0.0065
16H (z) 0.0045 -0.0375 -0.0462 0.0010 0.0506 -0.0007 -0.0036 0.0006
17H (x) -0.0111 -0.0270 0.1470 -0.0032 -0.0784 -0.0022 0.3909 -0.1225
17H (y) 0.0330 0.0041 0.0005 0.0019 -0.0038 -0.0000 -0.1174 0.0174
17H (z) -0.0045 -0.0375 -0.0462 -0.0010 0.0506 0.0008 0.0038 0.0002
18H (x) -0.0000 -0.2357 -0.0344 -0.0001 0.1842 0.0002 -0.0067 -0.1507
18H (y) 0.0315 -0.0000 -0.0000 0.0028 0.0000 -0.0010 -0.1076 0.0050
18H (z) -0.0000 -0.0412 -0.0315 -0.0000 0.0435 0.0000 -0.0008 -0.0186
FREQ : 1053.031 1076.862 1077.554 1120.107 1179.638 1234.798 1319.011 1327.487
ERROR : 0.261 0.426 0.373 0.202 0.228 0.215 0.444 0.280
F-CST : 0.32667 0.34162 0.34206 0.36961 0.40994 0.44918 0.51254 0.51914
DIP(X): 0.000 0.203 0.024 -0.024 -0.000 -0.000 -0.001 0.317
DIP(Y): -0.001 -0.000 0.000 -0.000 -0.109 -0.000 -0.000 -0.000
DIP(Z): -0.000 -0.438 -0.051 -0.045 -0.000 -0.000 -0.000 0.003
DIP TOT 0.001 0.482 0.056 0.051 0.109 0.000 0.001 0.317
1C (x) -0.0127 -0.0047 0.0030 0.0067 -0.0032 0.0033 -0.0374 -0.0221
1C (y) 0.0193 -0.0115 0.0091 0.0913 0.0353 -0.0314 0.0291 0.0652
1C (z) 0.0012 0.0184 0.0361 0.0018 -0.0005 -0.0007 -0.0000 -0.0002
2C (x) -0.0127 -0.0040 -0.0040 0.0067 0.0032 -0.0033 -0.0374 -0.0221
2C (y) -0.0197 0.0092 0.0116 -0.0913 0.0353 -0.0313 -0.0291 -0.0652
2C (z) 0.0012 0.0263 -0.0309 0.0018 0.0006 0.0007 -0.0001 -0.0002
3C (x) 0.0000 0.0043 0.0001 -0.0104 -0.0000 0.0023 0.0003 -0.0927
3C (y) 0.0041 -0.0000 0.0000 0.0000 -0.0498 0.0001 -0.0561 -0.0001
3C (z) -0.0001 -0.0949 0.0757 -0.0065 0.0000 -0.0011 0.0000 0.0002
4C (x) 0.0127 -0.0040 -0.0040 0.0067 -0.0032 -0.0032 0.0375 -0.0218
4C (y) -0.0196 -0.0092 -0.0117 0.0913 0.0353 0.0313 -0.0295 0.0650
4C (z) -0.0011 0.0263 -0.0309 0.0018 -0.0005 0.0007 0.0001 -0.0002
5C (x) 0.0127 -0.0048 0.0030 0.0067 0.0032 0.0032 0.0375 -0.0219
5C (y) 0.0194 0.0115 -0.0090 -0.0913 0.0354 0.0313 0.0295 -0.0650
5C (z) -0.0012 0.0184 0.0361 0.0019 0.0005 -0.0007 0.0001 -0.0002
6C (x) 0.0000 0.0041 0.0009 -0.0104 -0.0000 -0.0022 0.0003 -0.0927
6C (y) -0.0038 -0.0000 -0.0000 -0.0000 -0.0499 0.0001 0.0561 0.0002
6C (z) 0.0000 -0.0749 -0.0955 -0.0067 0.0000 0.0012 -0.0000 0.0002
7H (x) -0.0996 0.0146 0.0243 -0.2750 0.4101 0.4068 0.3862 0.2625
7H (y) 0.0671 -0.0222 -0.0033 0.2460 -0.2034 -0.2645 -0.2118 -0.1015
7H (z) -0.0033 -0.0810 -0.1039 -0.0093 0.0039 0.0043 0.0019 0.0016
8H (x) -0.0992 0.0195 -0.0200 -0.2753 -0.4102 -0.4070 0.3858 0.2622
8H (y) -0.0673 0.0223 0.0023 -0.2462 -0.2035 -0.2645 0.2115 0.1014
8H (z) -0.0032 -0.1029 0.0824 -0.0095 -0.0042 -0.0043 0.0021 0.0017
9H (x) 0.0993 0.0194 -0.0198 -0.2753 0.4097 -0.4069 -0.3878 0.2598
9H (y) -0.0672 -0.0222 -0.0023 0.2463 -0.2033 0.2644 0.2124 -0.1001
9H (z) 0.0031 -0.1028 0.0824 -0.0094 0.0042 -0.0045 -0.0022 0.0017
10H (x) 0.0992 0.0146 0.0245 -0.2749 -0.4096 0.4074 -0.3876 0.2599
10H (y) 0.0670 0.0221 0.0033 -0.2461 -0.2032 0.2647 -0.2123 0.1002
10H (z) 0.0032 -0.0810 -0.1038 -0.0092 -0.0039 0.0042 -0.0020 0.0016
11C (x) 0.0001 0.0062 -0.0123 0.0319 -0.0000 0.0046 -0.0002 0.0497
11C (y) 0.0894 -0.0000 0.0000 0.0000 0.0189 -0.0000 0.0194 0.0001
11C (z) 0.0001 0.0919 -0.0708 0.0081 -0.0000 0.0033 0.0000 0.0019
12H (x) -0.0005 -0.4707 0.3521 0.0097 0.0000 0.0016 -0.0005 0.1633
12H (y) -0.1085 -0.0001 -0.0000 -0.0000 -0.0240 -0.0000 -0.0290 -0.0001
12H (z) -0.0001 -0.1052 0.0798 -0.0022 0.0000 0.0004 -0.0001 0.0427
13H (x) 0.4020 0.2161 -0.1778 0.0620 0.0772 0.0036 0.0669 0.1755
13H (y) -0.1169 0.0113 -0.0074 0.0001 -0.0211 0.0094 -0.0223 -0.0381
13H (z) 0.0019 -0.1258 0.0983 -0.0206 -0.0016 -0.0148 0.0069 -0.0328
14H (x) -0.4014 0.2164 -0.1783 0.0619 -0.0772 0.0040 -0.0680 0.1751
14H (y) -0.1170 -0.0113 0.0073 -0.0001 -0.0211 -0.0093 -0.0227 0.0380
14H (z) -0.0022 -0.1258 0.0982 -0.0206 0.0016 -0.0149 -0.0069 -0.0329
15C (x) -0.0000 0.0034 0.0135 0.0319 0.0000 -0.0047 -0.0001 0.0497
15C (y) -0.0888 0.0001 -0.0000 0.0001 0.0189 -0.0001 -0.0195 -0.0001
15C (z) 0.0000 0.0731 0.0901 0.0083 -0.0000 -0.0034 -0.0000 0.0019
16H (x) 0.3991 0.1689 0.2230 0.0620 -0.0773 -0.0039 0.0667 0.1757
16H (y) 0.1162 -0.0094 -0.0098 -0.0002 -0.0211 0.0093 0.0225 0.0383
16H (z) 0.0018 -0.0998 -0.1246 -0.0208 0.0017 0.0149 0.0072 -0.0327
17H (x) -0.3990 0.1699 0.2229 0.0625 0.0774 -0.0043 -0.0679 0.1752
17H (y) 0.1162 0.0092 0.0099 0.0000 -0.0211 -0.0092 0.0226 -0.0380
17H (z) -0.0018 -0.0998 -0.1246 -0.0208 -0.0016 0.0148 -0.0068 -0.0328
18H (x) -0.0003 -0.3768 -0.4515 0.0089 0.0001 -0.0016 -0.0007 0.1633
18H (y) 0.1079 -0.0002 -0.0000 -0.0001 -0.0240 0.0002 0.0292 0.0002
18H (z) -0.0000 -0.0836 -0.1017 -0.0024 0.0000 -0.0003 -0.0002 0.0426
FREQ : 1370.354 1380.951 1384.022 1384.747 1388.565 1432.809 1447.830 1532.006
ERROR : 0.179 0.664 0.368 0.399 0.267 0.486 0.411 0.114
F-CST : 0.55321 0.56180 0.56430 0.56490 0.56802 0.60479 0.61754 0.69143
DIP(X): 0.001 0.000 0.001 -0.004 0.000 0.000 0.022 -0.000
DIP(Y): -0.021 -0.005 -0.003 -0.001 0.340 0.000 -0.000 0.000
DIP(Z): -0.001 -0.001 -0.031 0.327 0.001 -0.000 -0.078 -0.000
DIP TOT 0.021 0.005 0.031 0.327 0.340 0.001 0.082 0.001
1C (x) -0.0839 0.0010 0.0056 -0.0026 -0.0718 0.0201 -0.0115 0.0664
1C (y) 0.0337 0.0020 0.0034 0.0071 0.0284 0.0165 0.0244 0.0309
1C (z) -0.0000 -0.0003 0.0002 -0.0000 0.0004 -0.0000 0.0000 0.0001
2C (x) 0.0839 -0.0017 -0.0050 -0.0036 0.0717 -0.0202 -0.0117 -0.0664
2C (y) 0.0336 -0.0032 0.0047 -0.0063 0.0283 0.0163 -0.0245 0.0310
2C (z) 0.0000 -0.0002 -0.0002 -0.0001 -0.0004 0.0000 0.0000 -0.0001
3C (x) 0.0000 0.0000 -0.0058 -0.0073 -0.0001 -0.0400 -0.0184 -0.1412
3C (y) -0.0751 0.0026 0.0003 0.0000 -0.0634 -0.0000 0.0001 -0.0001
3C (z) 0.0000 -0.0000 0.0027 -0.0023 0.0000 -0.0019 0.0020 0.0008
4C (x) -0.0839 0.0018 -0.0044 -0.0036 -0.0719 -0.0203 -0.0114 -0.0661
4C (y) 0.0338 -0.0031 -0.0049 0.0062 0.0284 -0.0162 0.0244 -0.0309
4C (z) -0.0001 0.0003 -0.0002 -0.0001 0.0004 0.0000 -0.0000 -0.0001
5C (x) 0.0838 -0.0011 0.0050 -0.0026 0.0718 0.0202 -0.0118 0.0662
5C (y) 0.0337 0.0021 -0.0036 -0.0071 0.0283 -0.0164 -0.0244 -0.0308
5C (z) 0.0000 0.0003 0.0002 -0.0000 -0.0004 0.0000 0.0000 0.0001
6C (x) 0.0000 -0.0000 0.0071 -0.0060 0.0001 0.0399 -0.0187 0.1411
6C (y) -0.0750 -0.0001 0.0002 0.0001 -0.0634 -0.0000 0.0000 -0.0001
6C (z) 0.0000 0.0000 -0.0022 -0.0028 -0.0000 0.0019 0.0020 -0.0009
7H (x) -0.0910 0.0133 -0.0092 0.0107 -0.0756 0.0293 0.0724 0.0496
7H (y) 0.0384 -0.0050 0.0120 -0.0012 0.0308 0.0133 -0.0246 0.0465
7H (z) 0.0004 0.0015 0.0006 0.0002 -0.0006 0.0006 0.0011 -0.0006
8H (x) 0.0916 0.0100 0.0070 0.0122 0.0761 -0.0288 0.0724 -0.0497
8H (y) 0.0387 0.0035 0.0116 0.0034 0.0310 0.0135 0.0245 0.0464
8H (z) -0.0004 0.0014 -0.0006 0.0001 0.0006 -0.0006 0.0011 0.0006
9H (x) -0.0915 -0.0101 0.0076 0.0122 -0.0758 -0.0288 0.0727 -0.0498
9H (y) 0.0388 0.0037 -0.0119 -0.0035 0.0308 -0.0136 -0.0246 -0.0462
9H (z) 0.0005 -0.0015 -0.0006 0.0001 -0.0005 -0.0006 0.0012 0.0006
10H (x) 0.0918 -0.0129 -0.0098 0.0106 0.0761 0.0295 0.0722 0.0497
10H (y) 0.0389 -0.0047 -0.0123 0.0012 0.0309 -0.0133 0.0246 -0.0462
10H (z) -0.0005 -0.0015 0.0006 0.0002 0.0006 0.0006 0.0011 -0.0006
11C (x) 0.0001 0.0002 -0.0248 0.0240 0.0001 -0.0639 0.1037 0.0989
11C (y) 0.0404 -0.0520 -0.0001 0.0000 -0.0351 -0.0000 0.0001 0.0000
11C (z) -0.0001 -0.0003 0.0536 -0.0446 0.0003 -0.0098 0.0072 0.0008
12H (x) -0.0005 -0.0020 0.3045 -0.2280 0.0011 0.2554 -0.2388 -0.0211
12H (y) -0.3497 0.5096 0.0008 -0.0003 0.3828 0.0001 -0.0004 -0.0001
12H (z) -0.0001 -0.0010 0.1316 -0.1019 0.0003 0.0967 -0.1016 -0.0278
13H (x) -0.0530 0.1565 -0.0077 0.0366 0.1631 0.3595 -0.3223 -0.0238
13H (y) -0.0594 0.0568 0.2373 -0.2075 0.0284 -0.1898 0.1762 0.0377
13H (z) 0.1698 -0.2622 -0.4018 0.3314 -0.2109 0.0229 -0.0054 0.0045
14H (x) 0.0524 -0.1569 -0.0075 0.0368 -0.1639 0.3593 -0.3220 -0.0239
14H (y) -0.0595 0.0595 -0.2373 0.2077 0.0259 0.1898 -0.1762 -0.0378
14H (z) -0.1690 0.2668 -0.4010 0.3310 0.2072 0.0229 -0.0056 0.0045
15C (x) -0.0001 -0.0002 0.0199 0.0282 0.0002 0.0646 0.1033 -0.0989
15C (y) 0.0408 0.0525 0.0008 0.0004 -0.0336 -0.0000 -0.0000 0.0000
15C (z) 0.0002 0.0006 -0.0443 -0.0540 -0.0005 0.0098 0.0071 -0.0007
16H (x) 0.0540 0.1605 0.0030 0.0386 -0.1588 -0.3617 -0.3198 0.0237
16H (y) -0.0611 -0.0609 0.1930 0.2481 0.0277 -0.1911 -0.1750 0.0376
16H (z) -0.1737 -0.2731 0.3277 0.3989 0.2051 -0.0228 -0.0053 -0.0046
17H (x) -0.0545 -0.1611 -0.0022 0.0362 0.1589 -0.3615 -0.3196 0.0240
17H (y) -0.0588 -0.0558 -0.1948 -0.2491 0.0235 0.1911 0.1750 -0.0377
17H (z) 0.1700 0.2646 0.3360 0.4027 -0.1979 -0.0230 -0.0054 -0.0047
18H (x) 0.0014 0.0030 -0.2563 -0.2814 -0.0027 -0.2569 -0.2369 0.0212
18H (y) -0.3542 -0.5169 -0.0080 -0.0037 0.3682 0.0002 0.0002 -0.0000
18H (z) 0.0005 0.0012 -0.1099 -0.1246 -0.0011 -0.0971 -0.1006 0.0277
FREQ : 1560.882 1676.504 1763.285 1792.654 3044.349 3044.407 3058.178 3058.347
ERROR : 0.122 0.217 0.177 0.162 0.182 0.344 0.594 0.163
F-CST : 0.71774 0.82801 0.91595 0.94672 2.73034 2.73044 2.75520 2.75550
DIP(X): -0.001 -0.603 0.001 0.001 -0.037 -0.034 0.000 -0.000
DIP(Y): -0.441 0.001 -0.000 -0.000 0.000 0.001 -0.204 0.189
DIP(Z): -0.000 0.033 -0.000 -0.000 0.195 0.183 0.000 -0.001
DIP TOT 0.441 0.604 0.001 0.001 0.198 0.186 0.204 0.189
1C (x) -0.0904 0.0552 0.0425 -0.1222 -0.0003 0.0001 0.0006 0.0001
1C (y) -0.0432 -0.0647 -0.0813 0.0421 0.0001 -0.0000 -0.0007 -0.0002
1C (z) -0.0000 -0.0001 -0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0000
2C (x) 0.0905 0.0554 0.0414 0.1225 0.0001 -0.0003 0.0000 0.0007
2C (y) -0.0431 0.0649 0.0809 0.0427 0.0000 -0.0001 0.0001 0.0007
2C (z) 0.0001 -0.0001 0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000
3C (x) -0.0003 -0.1462 0.0006 -0.0861 0.0000 0.0011 0.0000 -0.0000
3C (y) 0.1265 -0.0005 -0.1549 -0.0006 0.0000 -0.0000 -0.0001 -0.0037
3C (z) -0.0000 0.0005 0.0000 0.0003 -0.0001 -0.0026 -0.0000 0.0000
4C (x) -0.0906 0.0554 -0.0428 0.1221 0.0001 -0.0003 -0.0000 -0.0007
4C (y) -0.0434 -0.0645 0.0815 -0.0420 -0.0000 0.0001 0.0001 0.0007
4C (z) -0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000
5C (x) 0.0907 0.0550 -0.0417 -0.1226 -0.0003 0.0001 -0.0007 -0.0001
5C (y) -0.0431 0.0646 -0.0813 -0.0429 -0.0001 0.0000 -0.0007 -0.0001
5C (z) 0.0001 -0.0001 0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000
6C (x) -0.0001 -0.1461 -0.0001 0.0864 0.0011 -0.0000 0.0000 -0.0000
6C (y) 0.1263 0.0001 0.1551 0.0008 0.0000 0.0000 0.0037 0.0003
6C (z) -0.0000 0.0006 -0.0000 -0.0004 -0.0026 0.0001 -0.0000 -0.0000
7H (x) 0.0797 -0.1288 -0.0361 0.0289 0.0002 -0.0001 0.0020 0.0003
7H (y) -0.1362 0.0408 -0.0217 -0.0357 0.0010 -0.0002 0.0006 0.0007
7H (z) 0.0007 0.0002 0.0001 -0.0001 -0.0001 0.0000 0.0002 0.0000
8H (x) -0.0801 -0.1285 -0.0360 -0.0290 -0.0001 0.0002 0.0002 0.0019
8H (y) -0.1364 -0.0405 0.0219 -0.0355 0.0001 -0.0009 -0.0007 -0.0005
8H (z) -0.0008 0.0002 0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0002
9H (x) 0.0798 -0.1288 0.0369 -0.0286 -0.0001 0.0002 -0.0001 -0.0020
9H (y) -0.1366 0.0411 0.0213 0.0355 -0.0002 0.0009 -0.0006 -0.0006
9H (z) 0.0007 0.0001 -0.0001 0.0000 0.0000 -0.0001 -0.0000 -0.0002
10H (x) -0.0802 -0.1283 0.0362 0.0291 0.0002 -0.0002 -0.0020 -0.0003
10H (y) -0.1367 -0.0405 -0.0220 0.0354 -0.0009 0.0003 0.0006 0.0006
10H (z) -0.0006 0.0002 -0.0000 -0.0000 -0.0001 0.0000 -0.0002 -0.0000
11C (x) 0.0002 0.0508 -0.0001 0.0156 0.0000 0.0002 -0.0000 0.0000
11C (y) -0.0211 0.0001 0.0104 0.0000 -0.0000 -0.0002 0.0032 -0.0831
11C (z) 0.0000 0.0003 0.0000 0.0003 -0.0025 -0.0823 -0.0000 0.0002
12H (x) -0.0002 0.0244 -0.0002 0.0137 -0.0086 -0.2835 -0.0001 0.0007
12H (y) 0.0118 0.0000 -0.0042 -0.0000 -0.0000 0.0002 0.0017 -0.0436
12H (z) -0.0001 0.0024 -0.0001 0.0072 0.0231 0.7617 0.0003 -0.0017
13H (x) -0.0698 0.0261 0.0474 0.0115 0.0041 0.1369 -0.0100 0.2578
13H (y) 0.0177 0.0029 -0.0175 -0.0011 0.0090 0.3019 -0.0205 0.5295
13H (z) 0.0029 -0.0053 -0.0078 -0.0066 0.0038 0.1273 -0.0125 0.3239
14H (x) 0.0693 0.0258 -0.0477 0.0111 0.0040 0.1356 0.0101 -0.2587
14H (y) 0.0173 -0.0030 -0.0176 0.0010 -0.0089 -0.2991 -0.0208 0.5310
14H (z) -0.0030 -0.0051 0.0078 -0.0066 0.0037 0.1260 0.0127 -0.3251
15C (x) 0.0000 0.0509 -0.0000 -0.0157 0.0002 0.0000 -0.0000 -0.0000
15C (y) -0.0210 -0.0000 -0.0104 -0.0001 -0.0001 -0.0000 0.0831 0.0032
15C (z) 0.0000 0.0002 0.0000 -0.0002 -0.0823 0.0025 -0.0001 -0.0000
16H (x) 0.0694 0.0259 0.0475 -0.0113 0.1355 -0.0042 0.2588 0.0101
16H (y) 0.0174 -0.0030 0.0176 -0.0010 -0.2987 0.0094 -0.5307 -0.0207
16H (z) -0.0030 -0.0052 -0.0079 0.0065 0.1255 -0.0040 0.3246 0.0127
17H (x) -0.0693 0.0257 -0.0475 -0.0116 0.1364 -0.0041 -0.2582 -0.0100
17H (y) 0.0175 0.0031 0.0176 0.0011 0.3005 -0.0091 -0.5296 -0.0205
17H (z) 0.0027 -0.0051 0.0078 0.0066 0.1268 -0.0038 -0.3244 -0.0125
18H (x) 0.0000 0.0242 0.0000 -0.0138 -0.2832 0.0085 -0.0005 0.0000
18H (y) 0.0119 -0.0000 0.0041 0.0000 -0.0003 -0.0000 0.0436 0.0017
18H (z) 0.0000 0.0024 -0.0000 -0.0073 0.7628 -0.0228 0.0014 -0.0001
FREQ : 3148.428 3148.548 3182.949 3183.462 3190.800 3195.416
ERROR : 0.239 0.227 0.212 0.172 0.184 0.205
F-CST : 2.92021 2.92044 2.98460 2.98556 2.99934 3.00803
DIP(X): 0.230 -0.084 -0.020 -0.720 -0.012 -0.007
DIP(Y): -0.001 0.001 -0.013 0.023 -1.391 0.048
DIP(Z): -0.019 0.007 0.000 -0.002 0.000 0.000
DIP TOT 0.231 0.084 0.024 0.720 1.391 0.049
1C (x) 0.0006 0.0005 0.0209 0.0189 0.0186 -0.0193
1C (y) -0.0005 -0.0001 0.0332 0.0320 0.0333 -0.0365
1C (z) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000
2C (x) 0.0002 -0.0008 0.0204 0.0192 -0.0184 0.0198
2C (y) 0.0004 -0.0004 -0.0323 -0.0324 0.0328 -0.0373
2C (z) -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000
3C (x) -0.0025 0.0055 0.0000 0.0009 0.0001 0.0033
3C (y) -0.0000 -0.0000 -0.0032 0.0001 0.0010 -0.0000
3C (z) -0.0000 0.0001 0.0000 0.0000 0.0000 0.0000
4C (x) 0.0002 -0.0008 -0.0194 0.0196 0.0203 0.0184
4C (y) -0.0003 0.0004 -0.0307 0.0330 0.0364 0.0347
4C (z) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000
5C (x) 0.0006 0.0005 -0.0197 0.0207 -0.0193 -0.0181
5C (y) 0.0006 0.0001 0.0311 -0.0349 0.0346 0.0343
5C (z) -0.0000 -0.0000 -0.0000 0.0001 -0.0001 -0.0001
6C (x) -0.0055 -0.0026 0.0000 0.0010 -0.0001 -0.0033
6C (y) 0.0000 -0.0000 0.0033 -0.0001 0.0009 -0.0000
6C (z) -0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000
7H (x) -0.0005 -0.0021 -0.2469 -0.2288 -0.2321 0.2434
7H (y) 0.0003 -0.0030 -0.4345 -0.4026 -0.4039 0.4233
7H (z) -0.0002 -0.0001 -0.0002 -0.0002 -0.0002 0.0002
8H (x) 0.0009 0.0016 -0.2412 -0.2320 0.2286 -0.2493
8H (y) -0.0020 -0.0015 0.4246 0.4081 -0.3977 0.4338
8H (z) -0.0001 0.0002 -0.0002 -0.0002 0.0002 -0.0002
9H (x) 0.0008 0.0019 0.2293 -0.2373 -0.2531 -0.2314
9H (y) 0.0018 0.0021 0.4034 -0.4176 -0.4405 -0.4025
9H (z) -0.0001 0.0001 0.0002 -0.0002 -0.0002 -0.0002
10H (x) -0.0002 -0.0022 0.2323 -0.2502 0.2406 0.2282
10H (y) -0.0008 0.0032 -0.4086 0.4399 -0.4185 -0.3968
10H (z) -0.0002 -0.0001 0.0005 -0.0006 0.0005 0.0005
11C (x) -0.0178 0.0381 -0.0000 -0.0003 0.0000 -0.0002
11C (y) 0.0000 0.0000 -0.0003 0.0000 0.0002 -0.0000
11C (z) -0.0019 0.0039 -0.0000 -0.0001 -0.0000 -0.0001
12H (x) 0.0654 -0.1406 0.0000 0.0003 -0.0002 -0.0012
12H (y) -0.0001 0.0002 -0.0001 0.0000 -0.0000 0.0000
12H (z) -0.2084 0.4477 -0.0001 -0.0008 0.0005 0.0032
13H (x) 0.0850 -0.1824 0.0011 -0.0000 -0.0008 -0.0016
13H (y) 0.2053 -0.4404 0.0009 0.0016 -0.0005 -0.0017
13H (z) 0.1156 -0.2480 0.0008 0.0007 -0.0005 -0.0012
14H (x) 0.0851 -0.1823 -0.0010 -0.0000 0.0005 -0.0015
14H (y) -0.2053 0.4398 0.0006 -0.0016 0.0001 0.0016
14H (z) 0.1158 -0.2481 -0.0006 0.0007 0.0001 -0.0011
15C (x) -0.0381 -0.0177 0.0000 -0.0003 0.0000 0.0002
15C (y) -0.0000 0.0000 0.0003 -0.0000 0.0002 -0.0000
15C (z) -0.0041 -0.0019 -0.0000 -0.0001 0.0000 0.0001
16H (x) 0.1828 0.0852 0.0011 -0.0002 0.0007 0.0014
16H (y) -0.4407 -0.2054 -0.0007 -0.0013 -0.0002 -0.0014
16H (z) 0.2482 0.1157 0.0007 0.0005 0.0003 0.0010
17H (x) 0.1827 0.0851 -0.0012 -0.0002 -0.0006 0.0014
17H (y) 0.4406 0.2053 -0.0009 0.0013 -0.0002 0.0014
17H (z) 0.2483 0.1157 -0.0008 0.0005 -0.0003 0.0010
18H (x) 0.1397 0.0652 -0.0001 0.0001 0.0000 0.0011
18H (y) 0.0001 0.0001 0.0001 -0.0000 -0.0000 0.0000
18H (z) -0.4464 -0.2083 0.0002 -0.0003 -0.0000 -0.0028
ZERO POINT ENERGY: 99.06 kcal/mole, ERROR: 0.003 
NORMAL MODES (INTERNAL COORDINATES),
(b) FOR BOND, (a) FOR ANGLE, (t) FOR TWIST ANGLE:
FREQ : -0.000 -0.000 -0.000 0.000 0.000 0.000 23.022 26.886
2C (b) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0016 0.0000
3C (b) -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0016 0.0003
3C (a) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0010
4C (b) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0016 -0.0003
4C (a) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000
4C (d) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0003 -0.0000
5C (b) -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0016 -0.0000
5C (a) 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0010
5C (d) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0003 -0.0000
6C (b) -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0016 -0.0004
6C (a) 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0010
6C (d) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0005 0.0000
7H (b) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0001 0.0001
7H (a) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0029 0.0025
7H (d) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0003 -0.0002
8H (b) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0001
8H (a) -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0030 0.0014
8H (d) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0006 -0.0002
9H (b) -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0001 0.0001
9H (a) -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0030 0.0024
9H (d) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0003 0.0002
10H (b) 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0001 -0.0001
10H (a) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0029 0.0015
10H (d) 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0006 0.0002
11C (b) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000
11C (a) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0103 -0.0093
11C (d) 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0002 -0.0001
12H (b) -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000
12H (a) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000
12H (d) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.3989 -0.4006
13H (b) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0006 -0.0006
13H (a) -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0090 0.0090
13H (d) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.3910 -0.3927
14H (b) -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0006 0.0006
14H (a) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0090 -0.0090
14H (d) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.3910 -0.3927
15C (b) -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000
15C (a) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0100 0.0097
15C (d) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0001
16H (b) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0006 0.0006
16H (a) 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0087 -0.0093
16H (d) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.3775 0.4056
17H (b) 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0006 -0.0006
17H (a) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0087 0.0093
17H (d) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.3775 0.4056
18H (b) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000
18H (a) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000
18H (d) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.3852 0.4138
FREQ : 126.759 298.685 310.163 371.900 417.592 504.419 507.805 659.030
2C (b) 0.0000 -0.0001 0.0144 -0.0001 0.0000 0.0162 0.0000 0.0007
3C (b) -0.0000 0.0000 -0.0023 0.0004 -0.0027 0.0024 0.0005 -0.0002
3C (a) 0.0002 -0.0011 -0.0050 -0.0001 -0.0462 0.0830 0.0018 0.0035
4C (b) -0.0000 0.0000 0.0023 -0.0004 0.0028 0.0024 0.0005 -0.0002
4C (a) -0.0001 0.0023 -0.0000 -0.0000 -0.0000 -0.1660 -0.0024 -0.0069
4C (d) -0.0830 0.0889 0.0040 -0.1890 -0.0001 0.0129 0.3078 -0.4178
5C (b) 0.0000 -0.0002 -0.0144 0.0001 -0.0000 0.0162 0.0000 0.0006
5C (a) 0.0002 -0.0012 0.0050 0.0000 0.0463 0.0830 0.0018 0.0035
5C (d) 0.0830 -0.0890 0.0042 -0.1892 -0.0003 -0.0129 -0.3077 0.4177
6C (b) 0.0000 0.0000 -0.0023 0.0004 0.0028 0.0024 -0.0005 -0.0002
6C (a) -0.0002 -0.0012 -0.0050 -0.0002 0.0463 0.0830 -0.0015 0.0035
6C (d) 0.0000 -0.0901 -0.0081 0.3799 0.0004 -0.0134 0.0001 0.4237
7H (b) -0.0000 -0.0001 -0.0009 -0.0001 0.0022 0.0021 -0.0001 -0.0000
7H (a) 0.0002 0.0002 0.0061 -0.0009 -0.0343 -0.0191 -0.0011 -0.0025
7H (d) 0.0575 0.0496 0.0033 -0.1089 -0.0018 0.0113 -0.3841 -0.3825
8H (b) 0.0000 -0.0001 -0.0009 -0.0001 -0.0022 0.0021 0.0001 -0.0000
8H (a) 0.0000 0.0010 -0.0011 0.0010 0.0119 -0.0638 -0.0028 -0.0009
8H (d) -0.0256 -0.0508 -0.0074 0.2995 -0.0012 -0.0108 -0.0763 0.3886
9H (b) 0.0000 -0.0001 0.0009 0.0001 0.0022 0.0021 0.0001 -0.0000
9H (a) -0.0002 0.0002 -0.0061 0.0010 -0.0343 -0.0192 0.0010 -0.0026
9H (d) 0.0575 -0.0497 0.0034 -0.1089 0.0014 -0.0103 -0.3840 0.3826
10H (b) -0.0000 -0.0001 0.0009 0.0001 -0.0022 0.0021 -0.0001 -0.0000
10H (a) 0.0000 0.0010 0.0011 -0.0010 0.0120 -0.0638 0.0026 -0.0010
10H (d) -0.0256 0.0509 -0.0076 0.2996 0.0019 0.0111 -0.0764 -0.3883
11C (b) 0.0002 -0.0008 0.0000 -0.0000 0.0000 0.0241 0.0012 0.0001
11C (a) 0.0003 -0.0020 0.1230 0.0016 0.1613 0.0830 0.0034 0.0014
11C (d) -0.1247 0.2750 0.0046 -0.1892 0.0009 0.0094 -0.1192 -0.0215
12H (b) -0.0007 0.0024 -0.0000 0.0000 -0.0000 -0.0005 -0.0037 0.0045
12H (a) 0.0101 -0.0386 0.0000 0.0000 0.0000 0.0109 0.0617 -0.0821
12H (d) 0.0212 -0.0944 -0.0150 -0.0958 -0.0022 0.0009 0.2165 -0.2010
13H (b) 0.0003 -0.0012 0.0026 0.0000 0.0038 -0.0003 0.0020 -0.0025
13H (a) -0.0047 0.0175 -0.0205 0.0000 -0.0326 -0.0017 -0.0271 0.0367
13H (d) 0.0255 -0.1106 -0.0391 -0.0951 -0.0385 0.0013 0.2409 -0.2325
14H (b) 0.0003 -0.0012 -0.0026 -0.0000 -0.0038 -0.0003 0.0021 -0.0025
14H (a) -0.0047 0.0176 0.0204 -0.0000 0.0326 -0.0016 -0.0272 0.0368
14H (d) 0.0168 -0.0783 -0.0392 -0.0951 -0.0386 0.0005 0.1921 -0.1695
15C (b) -0.0002 -0.0008 -0.0000 -0.0000 0.0000 0.0241 -0.0012 0.0001
15C (a) -0.0003 -0.0019 0.1231 0.0019 -0.1612 0.0830 -0.0032 0.0014
15C (d) 0.1247 0.2751 0.0045 -0.1892 -0.0013 0.0092 0.1191 -0.0216
16H (b) -0.0003 -0.0012 0.0026 0.0000 -0.0038 -0.0003 -0.0020 -0.0025
16H (a) 0.0047 0.0175 -0.0205 -0.0000 0.0327 -0.0017 0.0271 0.0367
16H (d) -0.0255 -0.1107 -0.0390 -0.0952 0.0383 0.0019 -0.2409 -0.2324
17H (b) -0.0003 -0.0012 -0.0026 -0.0000 0.0038 -0.0003 -0.0021 -0.0025
17H (a) 0.0047 0.0176 0.0204 0.0000 -0.0327 -0.0017 0.0272 0.0368
17H (d) -0.0169 -0.0784 -0.0391 -0.0952 0.0383 0.0009 -0.1922 -0.1694
18H (b) 0.0007 0.0024 -0.0000 -0.0000 0.0000 -0.0005 0.0037 0.0045
18H (a) -0.0101 -0.0386 0.0001 0.0000 -0.0000 0.0110 -0.0617 -0.0821
18H (d) -0.0212 -0.0945 -0.0149 -0.0959 0.0019 0.0014 -0.2165 -0.2009
FREQ : 676.392 842.090 852.879 887.115 969.906 986.819 1035.095 1036.248
2C (b) 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0000 0.0015 0.0478
3C (b) -0.0124 -0.0169 0.0168 0.0003 -0.0022 -0.0007 0.0645 0.0677
3C (a) -0.2046 -0.1153 0.1145 -0.0001 0.0035 0.0003 -0.0286 -0.0682
4C (b) 0.0124 -0.0169 0.0169 -0.0003 -0.0023 0.0007 -0.0580 0.0734
4C (a) 0.0000 0.1349 -0.1341 -0.0000 -0.0070 -0.0001 0.0064 0.1389
4C (d) -0.0002 -0.1179 -0.1411 -0.0000 -0.3001 -0.1485 -0.0026 -0.0410
5C (b) -0.0000 0.0000 0.0000 -0.0000 -0.0010 -0.0001 0.0029 0.0478
5C (a) 0.2045 -0.1153 0.1146 0.0001 0.0035 -0.0003 0.0223 -0.0706
5C (d) 0.0001 0.1180 0.1411 -0.0001 0.3001 -0.1483 0.0015 0.0409
6C (b) 0.0123 0.0169 -0.0169 -0.0004 -0.0022 -0.0007 0.0647 0.0678
6C (a) 0.2046 0.1152 -0.1146 0.0001 0.0035 0.0003 -0.0289 -0.0683
6C (d) 0.0001 0.0000 0.0002 0.0001 0.3044 0.2982 0.0031 0.0418
7H (b) 0.0050 0.0020 -0.0018 -0.0000 -0.0001 0.0001 -0.0008 0.0004
7H (a) -0.1175 -0.0357 0.0340 -0.0024 0.0026 0.0039 -0.0286 -0.0450
7H (d) -0.0002 -0.2728 -0.2706 -0.5867 0.3864 0.5772 0.0046 0.0164
8H (b) -0.0050 -0.0020 0.0018 0.0000 -0.0001 0.0001 -0.0007 0.0004
8H (a) 0.0871 0.0792 -0.0809 -0.0028 -0.0067 -0.0047 0.0578 0.1134
8H (d) -0.0001 -0.3915 -0.4126 -0.5882 -0.3826 -0.4279 -0.0042 -0.0158
9H (b) 0.0050 -0.0020 0.0018 -0.0000 -0.0001 -0.0001 0.0008 0.0003
9H (a) -0.1174 0.0358 -0.0339 -0.0026 0.0027 -0.0039 0.0250 -0.0478
9H (d) 0.0003 -0.2731 -0.2710 0.5874 -0.3862 0.5763 0.0032 -0.0160
10H (b) -0.0050 0.0020 -0.0018 0.0000 -0.0001 -0.0001 0.0008 0.0003
10H (a) 0.0870 -0.0794 0.0808 -0.0025 -0.0065 0.0045 -0.0468 0.1183
10H (d) 0.0002 -0.3912 -0.4124 0.5876 0.3837 -0.4285 -0.0027 0.0160
11C (b) -0.0000 -0.0552 0.0524 -0.0000 -0.0051 -0.0001 0.0053 0.1138
11C (a) -0.0744 -0.0681 0.0662 -0.0006 0.0028 -0.0006 0.0093 -0.0703
11C (d) -0.0005 0.0076 0.0206 -0.0001 -0.1541 -0.1485 -0.0003 0.0015
12H (b) 0.0000 0.0074 0.0047 0.0000 0.0094 0.0000 -0.0002 -0.0045
12H (a) -0.0001 -0.1391 -0.0945 -0.0001 -0.1865 -0.0002 0.0035 0.0703
12H (d) -0.0102 -0.0630 -0.0827 -0.0585 -0.0740 -0.0742 -0.1974 -0.0116
13H (b) -0.0021 -0.0021 -0.0038 -0.0005 -0.0046 -0.0001 -0.0198 -0.0002
13H (a) 0.0190 0.0526 0.0554 0.0035 0.0853 -0.0023 0.4170 -0.0110
13H (d) 0.0113 -0.1098 -0.1270 -0.0530 -0.1462 -0.0735 0.1093 -0.0106
14H (b) 0.0021 -0.0021 -0.0038 0.0005 -0.0046 0.0001 0.0197 -0.0020
14H (a) -0.0189 0.0525 0.0555 -0.0034 0.0854 0.0024 -0.4162 0.0285
14H (d) 0.0114 -0.0161 -0.0385 -0.0529 -0.0019 -0.0734 0.1078 -0.0415
15C (b) 0.0000 0.0552 -0.0524 -0.0000 -0.0051 -0.0000 0.0053 0.1138
15C (a) 0.0744 0.0681 -0.0662 0.0007 0.0027 -0.0006 0.0097 -0.0703
15C (d) 0.0005 -0.0076 -0.0208 -0.0000 -0.1541 -0.1485 -0.0004 0.0016
16H (b) 0.0021 0.0021 0.0038 0.0004 -0.0046 -0.0001 -0.0199 -0.0001
16H (a) -0.0190 -0.0523 -0.0553 -0.0034 0.0854 -0.0022 0.4201 -0.0110
16H (d) -0.0115 0.1096 0.1268 0.0529 -0.1463 -0.0735 0.1102 -0.0104
17H (b) -0.0021 0.0021 0.0038 -0.0004 -0.0046 0.0001 0.0198 -0.0020
17H (a) 0.0190 -0.0526 -0.0554 0.0034 0.0854 0.0023 -0.4190 0.0278
17H (d) -0.0115 0.0162 0.0385 0.0529 -0.0020 -0.0734 0.1091 -0.0420
18H (b) -0.0000 -0.0074 -0.0046 -0.0000 0.0094 0.0000 -0.0002 -0.0046
18H (a) 0.0000 0.1388 0.0943 0.0001 -0.1866 -0.0002 0.0029 0.0712
18H (d) 0.0101 0.0629 0.0826 0.0585 -0.0741 -0.0743 -0.1988 -0.0119
FREQ : 1053.031 1076.862 1077.554 1120.107 1179.638 1234.798 1319.011 1327.487
2C (b) 0.0000 0.0008 -0.0069 -0.0000 0.0065 -0.0065 0.0000 -0.0001
3C (b) 0.0270 -0.0038 -0.0080 0.0700 -0.0750 0.0299 -0.0041 0.0204
3C (a) -0.0289 0.0234 0.0086 -0.1748 0.0289 -0.0079 -0.0089 -0.1607
4C (b) -0.0269 -0.0038 -0.0080 0.0700 0.0750 0.0297 0.0041 0.0202
4C (a) 0.0001 -0.0169 -0.0135 0.0873 -0.0000 0.0158 -0.0004 0.1342
4C (d) 0.0002 0.2047 -0.2301 0.0135 0.0009 0.0040 -0.0000 -0.0007
5C (b) 0.0001 0.0008 -0.0070 -0.0000 -0.0065 -0.0064 -0.0000 0.0001
5C (a) 0.0288 0.0233 0.0086 -0.1748 -0.0288 -0.0079 0.0099 -0.1606
5C (d) -0.0002 -0.2047 0.2300 -0.0134 0.0008 -0.0040 -0.0000 0.0007
6C (b) -0.0264 0.0054 -0.0068 -0.0700 -0.0751 0.0300 0.0041 -0.0202
6C (a) 0.0286 -0.0245 0.0028 0.1749 0.0289 -0.0081 0.0089 0.1607
6C (d) -0.0001 -0.0298 0.2541 0.0002 -0.0018 -0.0041 0.0001 -0.0000
7H (b) 0.0018 -0.0004 0.0002 0.0060 0.0015 0.0014 -0.0018 0.0031
7H (a) -0.0907 0.0296 0.0177 -0.3358 0.4050 0.4316 0.4759 0.2328
7H (d) 0.0056 0.0288 0.0403 0.0046 -0.0050 -0.0036 -0.0020 -0.0016
8H (b) -0.0018 0.0003 0.0002 -0.0059 0.0015 0.0014 0.0018 -0.0031
8H (a) -0.0616 0.0095 -0.0188 -0.1612 -0.4339 -0.4239 0.4843 0.3932
8H (d) 0.0056 0.2126 -0.0089 0.0189 0.0047 0.0039 -0.0025 -0.0025
9H (b) 0.0018 0.0003 0.0002 -0.0059 -0.0015 0.0014 -0.0017 -0.0031
9H (a) -0.0906 -0.0326 0.0099 0.3360 -0.4046 0.4316 0.4772 -0.2295
9H (d) -0.0054 0.0372 -0.0325 0.0048 -0.0052 0.0037 0.0022 -0.0016
10H (b) -0.0018 -0.0004 0.0002 0.0060 -0.0015 0.0014 0.0018 0.0031
10H (a) -0.0617 -0.0051 -0.0207 0.1609 0.4334 -0.4243 0.4869 -0.3903
10H (d) -0.0055 0.2047 0.0576 0.0185 0.0043 -0.0038 0.0024 -0.0025
11C (b) 0.0001 0.0000 -0.0109 0.0422 -0.0000 0.0022 -0.0005 0.1423
11C (a) 0.0568 0.0102 0.0053 -0.0435 0.0753 -0.0080 0.0840 -0.0669
11C (d) 0.0003 -0.1398 0.0591 -0.0121 0.0014 -0.0024 0.0006 -0.0030
12H (b) 0.0000 0.0279 -0.0214 0.0024 0.0000 0.0018 -0.0000 -0.0008
12H (a) -0.0007 -0.5865 0.4508 -0.0320 0.0000 -0.0064 -0.0003 0.1057
12H (d) -0.2080 0.1747 -0.1469 0.0135 -0.0577 0.0034 -0.0652 0.0016
13H (b) -0.0207 -0.0143 0.0113 -0.0022 -0.0051 -0.0010 -0.0064 -0.0012
13H (a) 0.4423 0.2705 -0.2130 0.0349 0.1161 0.0010 0.1107 0.1225
13H (d) 0.1145 -0.0524 0.0293 -0.0136 0.0270 -0.0173 0.0351 -0.0086
14H (b) 0.0206 -0.0144 0.0113 -0.0022 0.0051 -0.0010 0.0064 -0.0011
14H (a) -0.4418 0.2709 -0.2136 0.0348 -0.1161 0.0015 -0.1114 0.1219
14H (d) 0.1151 0.4016 -0.3225 0.0406 0.0270 0.0239 0.0353 0.0125
15C (b) 0.0001 0.0022 -0.0106 -0.0422 -0.0000 0.0024 0.0005 -0.1423
15C (a) -0.0569 -0.0109 0.0027 0.0436 0.0754 -0.0081 -0.0840 0.0668
15C (d) -0.0004 0.1224 0.0897 0.0124 0.0014 -0.0025 -0.0006 0.0030
16H (b) 0.0205 0.0113 0.0143 0.0022 -0.0051 -0.0010 0.0064 0.0012
16H (a) -0.4394 -0.2135 -0.2699 -0.0349 0.1163 0.0012 -0.1105 -0.1228
16H (d) -0.1139 0.0444 0.0405 0.0137 0.0270 -0.0173 -0.0355 0.0083
17H (b) -0.0205 0.0114 0.0143 0.0022 0.0051 -0.0011 -0.0064 0.0011
17H (a) 0.4392 -0.2147 -0.2699 -0.0355 -0.1163 0.0018 0.1113 -0.1219
17H (d) -0.1140 -0.3160 -0.4064 -0.0411 0.0271 0.0239 -0.0352 -0.0124
18H (b) -0.0000 -0.0222 -0.0273 -0.0024 -0.0000 0.0018 0.0000 0.0008
18H (a) 0.0002 0.4667 0.5740 0.0330 -0.0001 -0.0066 0.0005 -0.1057
18H (d) 0.2069 -0.1363 -0.1830 -0.0140 -0.0578 0.0037 0.0654 -0.0015
FREQ : 1370.354 1380.951 1384.022 1384.747 1388.565 1432.809 1447.830 1532.006
2C (b) 0.1678 -0.0027 -0.0105 -0.0010 0.1435 -0.0402 -0.0002 -0.1329
3C (b) -0.1362 0.0059 -0.0042 0.0036 -0.1154 -0.0241 0.0178 -0.0647
3C (a) -0.0123 -0.0048 0.0020 -0.0141 -0.0111 -0.0064 -0.0482 -0.0348
4C (b) 0.1364 -0.0058 -0.0052 0.0035 0.1155 -0.0239 0.0174 -0.0647
4C (a) 0.0001 0.0000 -0.0021 0.0091 0.0001 0.0125 0.0262 0.0699
4C (d) -0.0000 0.0000 -0.0051 0.0036 -0.0008 0.0031 -0.0033 -0.0017
5C (b) -0.1677 0.0029 -0.0094 -0.0009 -0.1436 -0.0406 0.0004 -0.1323
5C (a) 0.0121 0.0048 0.0020 -0.0141 0.0108 -0.0064 -0.0482 -0.0350
5C (d) 0.0001 -0.0000 0.0051 -0.0036 -0.0007 -0.0031 0.0033 0.0017
6C (b) -0.1362 -0.0014 -0.0035 -0.0043 -0.1156 -0.0243 -0.0173 -0.0647
6C (a) -0.0123 0.0052 -0.0007 0.0142 -0.0109 -0.0061 0.0484 -0.0347
6C (d) -0.0001 -0.0001 0.0048 0.0004 0.0015 -0.0031 -0.0000 0.0018
7H (b) -0.0005 -0.0000 -0.0001 0.0006 -0.0002 -0.0019 0.0007 -0.0051
7H (a) 0.0046 0.0115 -0.0157 0.0096 0.0069 0.0150 0.0750 0.0144
7H (d) -0.0005 -0.0020 -0.0024 -0.0024 0.0014 0.0009 0.0005 -0.0000
8H (b) -0.0005 0.0000 -0.0000 -0.0006 -0.0002 -0.0019 -0.0007 -0.0051
8H (a) 0.0084 0.0160 0.0116 0.0264 0.0048 -0.0079 0.1237 0.0201
8H (d) 0.0004 -0.0020 0.0024 0.0021 -0.0007 -0.0009 -0.0029 0.0001
9H (b) 0.0005 -0.0000 -0.0000 -0.0006 0.0002 -0.0019 -0.0007 -0.0051
9H (a) -0.0039 0.0115 -0.0137 -0.0123 -0.0067 0.0141 -0.0753 0.0153
9H (d) -0.0006 0.0020 0.0028 -0.0019 0.0013 -0.0009 0.0004 -0.0000
10H (b) 0.0005 0.0000 -0.0001 0.0006 0.0002 -0.0019 0.0007 -0.0051
10H (a) -0.0087 0.0161 0.0165 -0.0238 -0.0047 -0.0089 -0.1235 0.0200
10H (d) 0.0005 0.0020 -0.0028 0.0016 -0.0007 0.0009 -0.0029 -0.0000
11C (b) 0.0001 0.0002 -0.0196 0.0317 0.0001 -0.0238 0.1221 0.2402
11C (a) 0.0657 -0.0379 0.0010 -0.0047 0.0082 -0.0063 -0.0131 -0.0348
11C (d) 0.0005 -0.0000 -0.0400 0.0329 -0.0009 0.0064 -0.0052 -0.0023
12H (b) -0.0000 -0.0002 0.0355 -0.0295 0.0001 0.0053 -0.0108 -0.0128
12H (a) -0.0006 -0.0017 0.2664 -0.2009 0.0008 0.3062 -0.3253 -0.1113
12H (d) -0.3990 0.5468 0.0185 -0.0151 0.3899 -0.0016 0.0007 0.0006
13H (b) -0.0226 0.0251 -0.0096 0.0083 0.0141 0.0147 -0.0175 -0.0122
13H (a) 0.0230 0.1116 0.0409 -0.0085 0.1702 0.3976 -0.3999 -0.1125
13H (d) 0.2030 -0.2755 -0.4854 0.4063 -0.2012 0.1210 -0.0979 -0.0156
14H (b) 0.0226 -0.0250 -0.0097 0.0084 -0.0142 0.0147 -0.0175 -0.0122
14H (a) -0.0238 -0.1126 0.0415 -0.0082 -0.1708 0.3974 -0.3996 -0.1127
14H (d) 0.2023 -0.2812 0.5199 -0.4356 -0.1963 -0.1243 0.1004 0.0171
15C (b) 0.0002 0.0002 -0.0132 -0.0347 -0.0001 -0.0246 -0.1220 0.2400
15C (a) 0.0659 0.0370 0.0007 0.0050 0.0091 -0.0062 0.0132 -0.0346
15C (d) 0.0007 0.0007 -0.0332 -0.0398 -0.0011 0.0064 0.0051 -0.0023
16H (b) -0.0227 -0.0251 -0.0083 -0.0102 0.0133 0.0148 0.0174 -0.0122
16H (a) 0.0221 -0.1174 0.0371 0.0153 0.1676 0.4003 0.3971 -0.1124
16H (d) 0.2074 0.2870 -0.3955 -0.4882 -0.1953 0.1218 0.0974 -0.0156
17H (b) 0.0228 0.0253 -0.0076 -0.0099 -0.0135 0.0148 0.0174 -0.0122
17H (a) -0.0220 0.1171 0.0414 0.0171 -0.1668 0.4001 0.3970 -0.1129
17H (d) 0.2028 0.2763 0.4334 0.5280 -0.1862 -0.1253 -0.0997 0.0168
18H (b) -0.0001 -0.0004 0.0293 0.0356 0.0003 0.0053 0.0107 -0.0128
18H (a) -0.0012 -0.0026 0.2239 0.2475 0.0023 0.3082 0.3229 -0.1112
18H (d) -0.4038 -0.5541 0.0061 0.0140 0.3744 -0.0014 -0.0008 0.0005
FREQ : 1560.882 1676.504 1763.285 1792.654 3044.349 3044.407 3058.178 3058.347
2C (b) 0.1808 0.0002 -0.0011 0.2447 0.0003 -0.0003 -0.0006 0.0006
3C (b) 0.1002 -0.1586 -0.2239 -0.1431 -0.0000 0.0008 -0.0002 -0.0041
3C (a) -0.1173 -0.0073 0.1768 -0.1124 -0.0001 0.0008 0.0006 0.0018
4C (b) -0.1006 -0.1573 0.2257 -0.1413 -0.0000 0.0008 0.0001 0.0041
4C (a) 0.0002 0.2013 -0.0014 0.2260 0.0000 -0.0016 -0.0000 0.0000
4C (d) 0.0001 -0.0009 0.0000 -0.0006 0.0002 0.0040 0.0000 -0.0000
5C (b) -0.1813 0.0004 -0.0011 0.2446 0.0003 -0.0003 0.0006 -0.0006
5C (a) 0.1173 -0.0083 -0.1758 -0.1138 -0.0001 0.0007 -0.0006 -0.0018
5C (d) 0.0001 0.0009 0.0001 0.0007 -0.0002 -0.0040 0.0000 -0.0000
6C (b) 0.1003 0.1580 0.2254 -0.1415 -0.0008 0.0001 0.0041 0.0005
6C (a) -0.1171 0.0074 -0.1759 -0.1139 -0.0008 0.0001 -0.0018 -0.0007
6C (d) -0.0001 -0.0001 0.0000 0.0007 0.0019 -0.0021 -0.0001 0.0001
7H (b) -0.0039 0.0000 -0.0126 -0.0077 -0.0010 0.0003 -0.0018 -0.0008
7H (a) 0.2932 -0.2933 -0.0296 0.2679 0.0008 -0.0001 0.0017 -0.0001
7H (d) -0.0007 -0.0000 -0.0001 0.0001 -0.0021 0.0001 -0.0003 -0.0000
8H (b) -0.0039 -0.0000 0.0126 -0.0076 -0.0002 0.0009 0.0008 0.0017
8H (a) -0.1767 -0.2858 -0.2043 -0.1552 0.0000 0.0000 -0.0008 -0.0002
8H (d) 0.0009 -0.0007 0.0001 0.0004 0.0021 -0.0001 -0.0000 -0.0003
9H (b) 0.0039 -0.0001 -0.0126 -0.0077 -0.0002 0.0009 -0.0006 -0.0018
9H (a) -0.2936 0.2940 -0.0311 0.2670 0.0001 -0.0008 -0.0002 0.0016
9H (d) -0.0008 0.0001 0.0000 0.0001 -0.0001 -0.0021 0.0000 0.0003
10H (b) 0.0039 0.0001 0.0126 -0.0076 -0.0009 0.0004 0.0018 0.0007
10H (a) 0.1773 0.2847 -0.2051 -0.1556 -0.0001 -0.0000 -0.0001 -0.0008
10H (d) 0.0008 -0.0007 -0.0001 -0.0003 -0.0000 0.0020 0.0002 0.0001
11C (b) 0.0005 0.1969 -0.0007 0.1017 0.0000 -0.0001 -0.0000 0.0000
11C (a) -0.2170 -0.1000 0.1719 -0.1123 -0.0000 0.0004 0.0023 -0.0525
11C (d) -0.0014 -0.0021 0.0012 -0.0016 0.0020 0.0624 0.0001 -0.0006
12H (b) -0.0000 -0.0108 0.0001 -0.0072 -0.0270 -0.8904 -0.0003 0.0021
12H (a) -0.0004 -0.0228 -0.0001 -0.0002 0.0019 0.0645 0.0000 -0.0002
12H (d) 0.0695 0.0015 -0.0555 0.0014 -0.0009 -0.0295 -0.0023 0.0572
13H (b) 0.0073 -0.0092 -0.0090 -0.0055 0.0117 0.3908 -0.0286 0.7389
13H (a) -0.1563 -0.0195 0.1457 -0.0012 -0.0010 -0.0320 0.0023 -0.0563
13H (d) -0.0335 -0.0049 0.0271 -0.0037 0.0006 0.0210 0.0011 -0.0284
14H (b) -0.0074 -0.0091 0.0090 -0.0055 0.0115 0.3871 0.0289 -0.7412
14H (a) 0.1554 -0.0206 -0.1458 -0.0023 -0.0010 -0.0317 -0.0023 0.0565
14H (d) -0.0332 0.0083 0.0272 0.0073 -0.0024 -0.0803 0.0011 -0.0281
15C (b) -0.0001 -0.1969 -0.0000 0.1021 0.0001 -0.0000 -0.0000 -0.0000
15C (a) -0.2166 0.1004 -0.1712 -0.1140 -0.0006 0.0000 0.0524 0.0018
15C (d) -0.0014 0.0021 -0.0012 -0.0016 -0.0624 0.0018 0.0003 -0.0000
16H (b) 0.0074 0.0091 0.0090 -0.0055 -0.3865 0.0121 -0.7407 -0.0289
16H (a) -0.1556 0.0201 -0.1459 -0.0024 0.0318 -0.0010 0.0564 0.0021
16H (d) -0.0332 0.0049 -0.0271 -0.0039 -0.0211 0.0006 0.0283 0.0011
17H (b) -0.0073 0.0091 -0.0090 -0.0056 -0.3892 0.0117 0.7394 0.0286
17H (a) 0.1555 0.0204 0.1458 -0.0011 0.0320 -0.0009 -0.0563 -0.0021
17H (d) -0.0336 -0.0081 -0.0273 0.0069 0.0802 -0.0024 0.0285 0.0011
18H (b) -0.0000 0.0108 -0.0000 -0.0073 0.8913 -0.0267 0.0016 -0.0001
18H (a) 0.0001 0.0230 0.0001 -0.0001 -0.0644 0.0020 -0.0001 -0.0000
18H (d) 0.0694 -0.0016 0.0554 0.0019 0.0297 -0.0009 -0.0570 -0.0022
FREQ : 3148.428 3148.548 3182.949 3183.462 3190.800 3195.416
2C (b) -0.0005 -0.0013 -0.0005 0.0003 -0.0370 0.0392
3C (b) -0.0017 0.0036 0.0147 0.0187 -0.0180 0.0237
3C (a) -0.0009 0.0034 -0.0701 -0.0693 0.0225 -0.0243
4C (b) -0.0017 0.0035 -0.0138 0.0189 0.0202 0.0223
4C (a) 0.0031 -0.0074 0.0012 0.0465 0.0024 0.0456
4C (d) 0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0001
5C (b) -0.0004 -0.0013 0.0002 -0.0010 0.0397 0.0365
5C (a) -0.0009 0.0035 0.0662 -0.0723 -0.0265 -0.0222
5C (d) -0.0001 0.0000 -0.0000 0.0000 -0.0001 -0.0001
6C (b) 0.0036 0.0016 -0.0152 -0.0186 -0.0184 0.0233
6C (a) 0.0029 0.0022 0.0707 0.0689 0.0236 -0.0225
6C (d) 0.0000 0.0000 0.0000 -0.0000 0.0001 -0.0001
7H (b) -0.0002 0.0039 0.5389 0.5002 0.5040 -0.5296
7H (a) -0.0048 -0.0026 -0.0233 -0.0214 -0.0233 0.0223
7H (d) 0.0001 0.0000 -0.0000 -0.0001 -0.0000 0.0001
8H (b) 0.0024 0.0020 -0.5265 -0.5071 0.4963 -0.5426
8H (a) -0.0012 0.0017 0.0474 0.0475 0.0004 0.0014
8H (d) 0.0001 -0.0001 -0.0001 -0.0001 0.0001 -0.0001
9H (b) 0.0022 0.0029 0.5003 -0.5187 -0.5497 -0.5035
9H (a) 0.0021 -0.0051 -0.0216 0.0222 0.0252 0.0211
9H (d) 0.0001 -0.0001 0.0001 -0.0001 -0.0001 -0.0001
10H (b) -0.0008 0.0041 -0.5067 0.5466 -0.5224 -0.4965
10H (a) 0.0019 0.0004 0.0446 -0.0501 -0.0012 0.0005
10H (d) 0.0002 0.0000 0.0001 -0.0001 0.0001 0.0000
11C (b) -0.0152 0.0326 -0.0000 -0.0012 -0.0001 -0.0034
11C (a) -0.0015 0.0037 -0.0211 -0.0231 0.0224 -0.0237
11C (d) 0.0016 -0.0032 -0.0001 -0.0001 0.0001 -0.0000
12H (b) 0.2224 -0.4779 0.0001 0.0008 -0.0005 -0.0034
12H (a) 0.0104 -0.0221 0.0000 0.0004 0.0000 0.0002
12H (d) -0.0008 0.0016 -0.0002 0.0003 -0.0004 0.0003
13H (b) 0.2577 -0.5528 0.0017 0.0018 -0.0011 -0.0024
13H (a) 0.0082 -0.0176 0.0022 -0.0004 -0.0008 -0.0005
13H (d) 0.0012 -0.0024 0.0008 0.0002 -0.0005 0.0002
14H (b) 0.2578 -0.5523 -0.0014 0.0018 0.0003 -0.0023
14H (a) 0.0082 -0.0177 -0.0022 -0.0003 0.0008 -0.0006
14H (d) -0.0027 0.0056 0.0008 0.0003 -0.0005 0.0004
15C (b) 0.0326 0.0151 0.0000 0.0012 -0.0001 -0.0034
15C (a) 0.0036 0.0019 0.0217 0.0227 0.0228 -0.0231
15C (d) -0.0034 -0.0015 0.0002 0.0001 0.0001 -0.0000
16H (b) -0.5533 -0.2578 -0.0016 -0.0014 -0.0007 -0.0020
16H (a) -0.0176 -0.0082 -0.0022 0.0005 -0.0008 -0.0005
16H (d) -0.0024 -0.0011 -0.0008 -0.0002 -0.0005 0.0002
17H (b) -0.5533 -0.2577 0.0019 -0.0014 0.0007 -0.0020
17H (a) -0.0176 -0.0082 0.0022 0.0003 0.0007 -0.0006
17H (d) 0.0057 0.0026 -0.0008 -0.0003 -0.0005 0.0004
18H (b) -0.4762 -0.2222 0.0002 -0.0003 -0.0001 -0.0030
18H (a) -0.0223 -0.0103 -0.0000 -0.0004 0.0000 0.0002
18H (d) 0.0016 0.0007 0.0001 -0.0003 -0.0004 0.0003
DESCRIPTION OF NORMAL MODES IN TERM OF BONDED INTERATOMIC DISTANCES 
VIB. 7 ATOMS C 11 AND H 12 SHIFT 0.42 ANGSTROMS 0.0% RADIALLY
FREQ. 23.022 C 11 H 13 0.41 0.1%
C 11 H 14 0.41 0.1%
C 15 H 16 0.39 0.1%
C 15 H 17 0.39 0.1%
C 15 H 18 0.41 0.0%
VIB. 8 ATOMS C 11 AND H 12 SHIFT 0.39 ANGSTROMS 0.0% RADIALLY
FREQ. 26.886 C 11 H 13 0.38 0.2%
C 11 H 14 0.38 0.2%
C 15 H 16 0.39 0.2%
C 15 H 17 0.39 0.2%
C 15 H 18 0.41 0.0%
VIB. 9 ATOMS C 2 AND C 11 SHIFT 0.21 ANGSTROMS 0.2% RADIALLY
FREQ. 126.759 C 3 C 11 0.16 0.1%
C 4 C 11 0.21 0.2%
C 11 H 12 0.13 0.5%
C 1 C 15 0.21 0.2%
C 5 C 15 0.21 0.2%
C 6 C 15 0.16 0.1%
C 15 H 18 0.13 0.5%
VIB. 10 ATOMS C 1 AND C 2 SHIFT 0.17 ANGSTROMS 0.1% RADIALLY
FREQ. 298.685 C 1 C 3 0.20 0.5%
C 3 C 5 0.20 0.5%
C 4 C 5 0.17 0.1%
C 2 C 6 0.20 0.5%
C 4 C 6 0.20 0.5%
C 2 C 11 0.15 1.4%
C 3 C 11 0.17 0.5%
C 4 C 11 0.15 1.6%
C 11 H 12 0.18 1.4%
C 11 H 13 0.10 1.1%
C 11 H 14 0.10 1.1%
C 1 C 15 0.15 1.4%
C 5 C 15 0.15 1.6%
C 6 C 15 0.18 0.5%
C 15 H 16 0.10 1.1%
C 15 H 17 0.10 1.1%
C 15 H 18 0.18 1.4%
VIB. 11 ATOMS C 2 AND C 11 SHIFT 0.19 ANGSTROMS 44.9% RADIALLY
FREQ. 310.163 C 3 C 11 0.19 0.0%
C 4 C 11 0.19 44.9%
C 11 H 13 0.16 1.6%
C 11 H 14 0.16 1.6%
C 1 C 15 0.19 44.9%
C 5 C 15 0.19 44.9%
C 6 C 15 0.19 0.0%
C 15 H 16 0.16 1.6%
C 15 H 17 0.16 1.6%
VIB. 12 ATOMS C 1 AND C 2 SHIFT 0.23 ANGSTROMS 0.0% RADIALLY
FREQ. 371.900 C 1 C 3 0.11 0.2%
C 2 C 3 0.11 0.4%
C 2 C 4 0.23 0.0%
C 3 C 4 0.11 0.4%
C 1 C 5 0.23 0.0%
C 3 C 5 0.11 0.2%
C 4 C 5 0.23 0.1%
C 1 C 6 0.11 0.4%
C 2 C 6 0.11 0.1%
C 4 C 6 0.11 0.2%
C 5 C 6 0.11 0.4%
C 1 H 7 0.19 0.0%
C 2 H 8 0.19 0.0%
C 4 H 9 0.19 0.0%
C 5 H 10 0.19 0.0%
C 2 C 11 0.11 1.3%
C 4 C 11 0.11 1.3%
C 1 C 15 0.11 1.5%
C 5 C 15 0.11 1.5%
VIB. 13 ATOMS C 1 AND C 2 SHIFT 0.12 ANGSTROMS 0.0% RADIALLY
FREQ. 417.592 C 1 C 3 0.16 21.4%
C 3 C 5 0.16 21.4%
C 4 C 5 0.12 0.0%
C 2 C 6 0.16 21.4%
C 4 C 6 0.16 21.4%
C 2 C 11 0.15 73.3%
C 3 C 11 0.18 0.0%
C 4 C 11 0.15 73.2%
C 11 H 13 0.17 2.3%
C 11 H 14 0.17 2.3%
C 1 C 15 0.15 73.3%
C 5 C 15 0.15 73.3%
C 6 C 15 0.18 0.0%
C 15 H 16 0.17 2.3%
C 15 H 17 0.17 2.3%
VIB. 14 ATOMS C 1 AND C 3 SHIFT 0.13 ANGSTROMS 56.4% RADIALLY
FREQ. 504.419 C 2 C 3 0.12 2.1%
C 2 C 4 0.11 100.0%
C 3 C 4 0.12 2.1%
C 1 C 5 0.11 100.0%
C 3 C 5 0.13 56.4%
C 1 C 6 0.12 2.1%
C 2 C 6 0.13 56.4%
C 4 C 6 0.13 56.4%
C 5 C 6 0.12 2.0%
C 2 C 11 0.14 59.8%
C 4 C 11 0.14 59.8%
C 1 C 15 0.14 59.8%
C 5 C 15 0.14 59.8%
VIB. 15 ATOMS C 1 AND C 3 SHIFT 0.19 ANGSTROMS 0.9% RADIALLY
FREQ. 507.805 C 2 C 3 0.19 0.2%
C 3 C 4 0.19 0.2%
C 3 C 5 0.19 0.9%
C 1 C 6 0.19 0.2%
C 2 C 6 0.19 0.8%
C 4 C 6 0.19 0.8%
C 5 C 6 0.19 0.3%
C 1 H 7 0.22 0.1%
C 2 H 8 0.22 0.1%
C 4 H 9 0.22 0.1%
C 5 H 10 0.22 0.1%
C 3 C 11 0.15 0.8%
C 11 H 12 0.18 2.0%
C 11 H 13 0.11 1.9%
C 11 H 14 0.11 1.9%
C 6 C 15 0.15 0.8%
C 15 H 16 0.11 1.9%
C 15 H 17 0.11 1.9%
C 15 H 18 0.18 2.0%
VIB. 16 ATOMS C 1 AND C 2 SHIFT 0.13 ANGSTROMS 0.5% RADIALLY
FREQ. 659.030 C 2 C 3 0.19 0.1%
C 3 C 4 0.19 0.1%
C 4 C 5 0.13 0.5%
C 1 C 6 0.19 0.1%
C 5 C 6 0.19 0.1%
C 1 H 7 0.22 0.0%
C 2 H 8 0.22 0.0%
C 4 H 9 0.22 0.0%
C 5 H 10 0.22 0.0%
C 3 C 11 0.11 0.1%
C 11 H 12 0.18 2.6%
C 11 H 13 0.10 2.5%
C 11 H 14 0.10 2.5%
C 6 C 15 0.11 0.1%
C 15 H 16 0.10 2.5%
C 15 H 17 0.10 2.5%
C 15 H 18 0.18 2.6%
VIB. 17 ATOMS C 1 AND C 2 SHIFT 0.17 ANGSTROMS 0.0% RADIALLY
FREQ. 676.392 C 1 C 3 0.16 94.8%
C 2 C 3 0.12 10.5%
C 2 C 4 0.21 0.0%
C 3 C 4 0.12 10.5%
C 1 C 5 0.21 0.0%
C 3 C 5 0.16 94.8%
C 4 C 5 0.17 0.0%
C 1 C 6 0.12 10.5%
C 2 C 6 0.16 94.8%
C 4 C 6 0.16 94.8%
C 5 C 6 0.12 10.5%
C 2 C 11 0.12 51.8%
C 4 C 11 0.12 51.8%
C 1 C 15 0.12 51.8%
C 5 C 15 0.12 51.8%
VIB. 18 ATOMS C 1 AND C 3 SHIFT 0.12 ANGSTROMS 78.8% RADIALLY
FREQ. 842.090 C 2 C 3 0.12 14.1%
C 3 C 4 0.12 14.1%
C 3 C 5 0.12 78.9%
C 1 C 6 0.12 14.1%
C 2 C 6 0.12 78.8%
C 4 C 6 0.12 78.8%
C 5 C 6 0.12 14.1%
C 1 H 7 0.32 0.6%
C 2 H 8 0.32 0.6%
C 4 H 9 0.32 0.6%
C 5 H 10 0.32 0.6%
C 2 C 11 0.16 69.0%
C 4 C 11 0.16 69.1%
C 11 H 12 0.16 4.5%
C 1 C 15 0.16 69.1%
C 5 C 15 0.16 69.0%
C 15 H 18 0.16 4.5%
VIB. 19 ATOMS C 1 AND C 3 SHIFT 0.13 ANGSTROMS 73.1% RADIALLY
FREQ. 852.879 C 2 C 3 0.13 13.1%
C 3 C 4 0.13 13.1%
C 3 C 5 0.13 73.1%
C 1 C 6 0.13 13.1%
C 2 C 6 0.13 73.1%
C 4 C 6 0.13 73.1%
C 5 C 6 0.13 13.1%
C 1 H 7 0.33 0.6%
C 2 H 8 0.33 0.6%
C 4 H 9 0.33 0.6%
C 5 H 10 0.33 0.6%
C 2 C 11 0.16 68.5%
C 4 C 11 0.16 68.5%
C 11 H 12 0.13 3.7%
C 1 C 15 0.16 68.5%
C 5 C 15 0.16 68.5%
C 15 H 18 0.13 3.7%
VIB. 20 ATOMS C 2 AND C 4 SHIFT 0.13 ANGSTROMS 0.0% RADIALLY
FREQ. 887.115 C 1 C 5 0.13 0.1%
C 1 H 7 0.51 0.0%
C 2 H 8 0.51 0.0%
C 4 H 9 0.51 0.0%
C 5 H 10 0.51 0.0%
VIB. 21 ATOMS C 1 AND C 2 SHIFT 0.17 ANGSTROMS 0.6% RADIALLY
FREQ. 969.906 C 4 C 5 0.17 0.6%
C 1 H 7 0.44 0.0%
C 2 H 8 0.44 0.0%
C 4 H 9 0.44 0.0%
C 5 H 10 0.45 0.0%
C 2 C 11 0.11 3.8%
C 4 C 11 0.11 3.9%
C 11 H 12 0.20 4.8%
C 11 H 13 0.11 4.0%
C 11 H 14 0.11 4.0%
C 1 C 15 0.11 3.9%
C 5 C 15 0.11 3.9%
C 15 H 16 0.11 4.0%
C 15 H 17 0.11 4.0%
C 15 H 18 0.20 4.8%
VIB. 22 ATOMS C 1 AND C 2 SHIFT 0.18 ANGSTROMS 0.0% RADIALLY
FREQ. 986.819 C 2 C 4 0.18 0.1%
C 1 C 5 0.18 0.1%
C 4 C 5 0.18 0.0%
C 1 H 7 0.48 0.0%
C 2 H 8 0.48 0.0%
C 4 H 9 0.48 0.0%
C 5 H 10 0.48 0.0%
VIB. 23 ATOMS C 2 AND C 11 SHIFT 0.13 ANGSTROMS 50.5% RADIALLY
FREQ. 1035.095 C 4 C 11 0.12 46.2%
C 11 H 12 0.19 0.1%
C 11 H 13 0.44 4.5%
C 11 H 14 0.44 4.5%
C 1 C 15 0.13 50.5%
C 5 C 15 0.12 46.3%
C 15 H 16 0.45 4.5%
C 15 H 17 0.44 4.5%
C 15 H 18 0.19 0.1%
VIB. 24 ATOMS C 1 AND C 3 SHIFT 0.11 ANGSTROMS 49.6% RADIALLY
FREQ. 1036.248 C 2 C 3 0.12 57.1%
C 2 C 4 0.22 100.0%
C 3 C 4 0.12 59.0%
C 1 C 5 0.22 100.0%
C 3 C 5 0.11 49.6%
C 1 C 6 0.12 57.2%
C 2 C 6 0.11 49.6%
C 4 C 6 0.11 49.6%
C 5 C 6 0.12 59.0%
C 1 H 7 0.13 0.3%
C 2 H 8 0.13 0.3%
C 4 H 9 0.13 0.2%
C 5 H 10 0.13 0.2%
C 2 C 11 0.12 87.5%
C 3 C 11 0.12 98.8%
C 4 C 11 0.13 85.1%
C 1 C 15 0.12 87.5%
C 5 C 15 0.13 85.1%
C 6 C 15 0.12 98.8%
VIB. 25 ATOMS C 2 AND C 11 SHIFT 0.11 ANGSTROMS 58.1% RADIALLY
FREQ. 1053.031 C 4 C 11 0.11 58.0%
C 11 H 12 0.20 0.0%
C 11 H 13 0.45 4.6%
C 11 H 14 0.45 4.6%
C 1 C 15 0.11 58.1%
C 5 C 15 0.11 58.1%
C 15 H 16 0.45 4.6%
C 15 H 17 0.45 4.6%
C 15 H 18 0.20 0.0%
VIB. 26 ATOMS C 1 AND C 3 SHIFT 0.11 ANGSTROMS 11.9% RADIALLY
FREQ. 1076.862 C 2 C 3 0.12 3.1%
C 3 C 4 0.12 3.1%
C 3 C 5 0.11 11.9%
C 2 C 6 0.10 11.4%
C 4 C 6 0.10 11.4%
C 1 H 7 0.10 0.3%
C 2 H 8 0.13 0.2%
C 4 H 9 0.13 0.2%
C 5 H 10 0.10 0.3%
C 3 C 11 0.19 0.0%
C 11 H 12 0.52 5.4%
C 11 H 13 0.30 4.7%
C 11 H 14 0.30 4.7%
C 6 C 15 0.15 1.5%
C 15 H 16 0.24 4.7%
C 15 H 17 0.24 4.7%
C 15 H 18 0.41 5.4%
VIB. 27 ATOMS C 2 AND C 3 SHIFT 0.11 ANGSTROMS 7.4% RADIALLY
FREQ. 1077.554 C 3 C 4 0.11 7.4%
C 1 C 6 0.13 5.2%
C 5 C 6 0.13 5.1%
C 1 H 7 0.14 0.1%
C 2 H 8 0.11 0.2%
C 4 H 9 0.11 0.2%
C 5 H 10 0.14 0.1%
C 3 C 11 0.15 7.4%
C 11 H 12 0.39 5.4%
C 11 H 13 0.24 4.8%
C 11 H 14 0.24 4.8%
C 6 C 15 0.19 5.7%
C 15 H 16 0.30 4.8%
C 15 H 17 0.30 4.8%
C 15 H 18 0.50 5.4%
VIB. 28 ATOMS C 1 AND C 2 SHIFT 0.18 ANGSTROMS 0.0% RADIALLY
FREQ. 1120.107 C 2 C 4 0.18 100.0%
C 1 C 5 0.18 100.0%
C 4 C 5 0.18 0.0%
C 1 H 7 0.32 1.9%
C 2 H 8 0.32 1.8%
C 4 H 9 0.32 1.8%
C 5 H 10 0.32 1.9%
VIB. 29 ATOMS C 1 AND H 7 SHIFT 0.48 ANGSTROMS 0.3% RADIALLY
FREQ. 1179.638 C 2 H 8 0.48 0.3%
C 4 H 9 0.48 0.3%
C 5 H 10 0.48 0.3%
VIB. 30 ATOMS C 1 AND H 7 SHIFT 0.47 ANGSTROMS 0.3% RADIALLY
FREQ. 1234.798 C 2 H 8 0.47 0.3%
C 4 H 9 0.47 0.3%
C 5 H 10 0.47 0.3%
VIB. 31 ATOMS C 1 AND H 7 SHIFT 0.49 ANGSTROMS 0.4% RADIALLY
FREQ. 1319.011 C 2 H 8 0.49 0.4%
C 4 H 9 0.49 0.4%
C 5 H 10 0.49 0.4%
VIB. 32 ATOMS C 1 AND C 2 SHIFT 0.13 ANGSTROMS 0.0% RADIALLY
FREQ. 1327.487 C 2 C 4 0.13 100.0%
C 1 C 5 0.13 100.0%
C 4 C 5 0.13 0.1%
C 1 H 7 0.33 0.9%
C 2 H 8 0.33 0.9%
C 4 H 9 0.33 0.9%
C 5 H 10 0.33 0.9%
C 3 C 11 0.14 100.0%
C 11 H 12 0.12 0.7%
C 11 H 13 0.14 0.9%
C 11 H 14 0.14 0.8%
C 6 C 15 0.14 100.0%
C 15 H 16 0.14 0.9%
C 15 H 17 0.14 0.8%
C 15 H 18 0.12 0.7%
VIB. 33 ATOMS C 1 AND C 2 SHIFT 0.17 ANGSTROMS 100.0% RADIALLY
FREQ. 1370.354 C 1 C 3 0.14 13.6%
C 2 C 3 0.14 99.2%
C 2 C 4 0.17 0.1%
C 3 C 4 0.14 99.2%
C 1 C 5 0.17 0.0%
C 3 C 5 0.14 13.5%
C 4 C 5 0.17 100.0%
C 1 C 6 0.14 99.2%
C 2 C 6 0.14 13.6%
C 4 C 6 0.14 13.6%
C 5 C 6 0.14 99.2%
C 3 C 11 0.12 0.1%
C 11 H 12 0.39 0.0%
C 11 H 13 0.20 11.1%
C 11 H 14 0.20 11.1%
C 6 C 15 0.12 0.1%
C 15 H 16 0.21 10.9%
C 15 H 17 0.20 11.2%
C 15 H 18 0.40 0.0%
VIB. 34 ATOMS C 11 AND H 12 SHIFT 0.56 ANGSTROMS 0.0% RADIALLY
FREQ. 1380.951 C 11 H 13 0.32 7.7%
C 11 H 14 0.33 7.6%
C 15 H 16 0.34 7.4%
C 15 H 17 0.33 7.7%
C 15 H 18 0.57 0.1%
VIB. 35 ATOMS C 11 AND H 12 SHIFT 0.34 ANGSTROMS 10.5% RADIALLY
FREQ. 1384.022 C 11 H 13 0.51 1.9%
C 11 H 14 0.51 1.9%
C 15 H 16 0.42 2.0%
C 15 H 17 0.43 1.8%
C 15 H 18 0.28 10.3%
VIB. 36 ATOMS C 11 AND H 12 SHIFT 0.26 ANGSTROMS 11.4% RADIALLY
FREQ. 1384.747 C 11 H 13 0.43 1.9%
C 11 H 14 0.43 1.9%
C 15 H 16 0.52 2.0%
C 15 H 17 0.52 1.9%
C 15 H 18 0.32 11.2%
VIB. 37 ATOMS C 1 AND C 2 SHIFT 0.14 ANGSTROMS 100.0% RADIALLY
FREQ. 1388.565 C 1 C 3 0.12 14.1%
C 2 C 3 0.12 99.1%
C 2 C 4 0.14 0.1%
C 3 C 4 0.12 99.1%
C 1 C 5 0.14 0.1%
C 3 C 5 0.12 14.3%
C 4 C 5 0.14 100.0%
C 1 C 6 0.12 99.1%
C 2 C 6 0.12 14.2%
C 4 C 6 0.12 14.3%
C 5 C 6 0.12 99.1%
C 11 H 12 0.42 0.0%
C 11 H 13 0.27 5.1%
C 11 H 14 0.27 5.2%
C 15 H 16 0.27 5.0%
C 15 H 17 0.26 5.2%
C 15 H 18 0.40 0.1%
VIB. 38 ATOMS C 11 AND H 12 SHIFT 0.34 ANGSTROMS 1.6% RADIALLY
FREQ. 1432.809 C 11 H 13 0.47 3.2%
C 11 H 14 0.46 3.2%
C 15 H 16 0.47 3.2%
C 15 H 17 0.47 3.2%
C 15 H 18 0.34 1.6%
VIB. 39 ATOMS C 2 AND C 11 SHIFT 0.12 ANGSTROMS 95.5% RADIALLY
FREQ. 1447.830 C 3 C 11 0.12 99.9%
C 4 C 11 0.12 95.5%
C 11 H 12 0.36 3.0%
C 11 H 13 0.46 3.8%
C 11 H 14 0.46 3.8%
C 1 C 15 0.12 95.5%
C 5 C 15 0.12 95.5%
C 6 C 15 0.12 99.9%
C 15 H 16 0.46 3.8%
C 15 H 17 0.46 3.8%
C 15 H 18 0.36 3.0%
VIB. 40 ATOMS C 1 AND C 2 SHIFT 0.13 ANGSTROMS 100.0% RADIALLY
FREQ. 1532.006 C 1 C 3 0.21 93.1%
C 3 C 5 0.21 93.1%
C 4 C 5 0.13 100.0%
C 2 C 6 0.21 93.2%
C 4 C 6 0.21 93.1%
C 2 C 11 0.17 77.2%
C 3 C 11 0.24 100.0%
C 4 C 11 0.17 77.2%
C 11 H 12 0.12 10.4%
C 11 H 13 0.13 9.5%
C 11 H 14 0.13 9.5%
C 1 C 15 0.17 77.2%
C 5 C 15 0.17 77.2%
C 6 C 15 0.24 100.0%
C 15 H 16 0.13 9.5%
C 15 H 17 0.13 9.5%
C 15 H 18 0.12 10.4%
VIB. 41 ATOMS C 1 AND C 2 SHIFT 0.18 ANGSTROMS 100.0% RADIALLY
FREQ. 1560.882 C 1 C 3 0.19 84.6%
C 2 C 3 0.19 52.1%
C 2 C 4 0.18 0.1%
C 3 C 4 0.19 52.3%
C 1 C 5 0.18 0.0%
C 3 C 5 0.19 84.9%
C 4 C 5 0.18 100.0%
C 1 C 6 0.19 52.2%
C 2 C 6 0.19 84.8%
C 4 C 6 0.19 84.7%
C 5 C 6 0.19 52.0%
C 1 H 7 0.19 2.0%
C 2 H 8 0.19 2.0%
C 4 H 9 0.19 2.0%
C 5 H 10 0.19 2.0%
C 3 C 11 0.15 0.4%
C 6 C 15 0.15 0.1%
VIB. 42 ATOMS C 1 AND C 2 SHIFT 0.13 ANGSTROMS 0.1% RADIALLY
FREQ. 1676.504 C 1 C 3 0.21 67.5%
C 2 C 3 0.21 74.9%
C 2 C 4 0.13 100.0%
C 3 C 4 0.21 74.4%
C 1 C 5 0.13 100.0%
C 3 C 5 0.21 67.2%
C 4 C 5 0.13 0.3%
C 1 C 6 0.21 74.7%
C 2 C 6 0.21 67.3%
C 4 C 6 0.21 67.4%
C 5 C 6 0.21 74.6%
C 1 H 7 0.21 0.0%
C 2 H 8 0.21 0.0%
C 4 H 9 0.21 0.0%
C 5 H 10 0.21 0.0%
C 3 C 11 0.20 100.0%
C 6 C 15 0.20 100.0%
VIB. 43 ATOMS C 1 AND C 2 SHIFT 0.16 ANGSTROMS 0.7% RADIALLY
FREQ. 1763.285 C 2 C 3 0.24 93.6%
C 3 C 4 0.24 93.9%
C 4 C 5 0.16 0.7%
C 1 C 6 0.24 93.8%
C 5 C 6 0.24 93.7%
C 3 C 11 0.17 0.4%
C 6 C 15 0.17 0.0%
VIB. 44 ATOMS C 1 AND C 2 SHIFT 0.24 ANGSTROMS 100.0% RADIALLY
FREQ. 1792.654 C 2 C 3 0.21 67.2%
C 3 C 4 0.21 66.6%
C 4 C 5 0.24 100.0%
C 1 C 6 0.21 66.5%
C 5 C 6 0.21 67.3%
C 1 H 7 0.17 4.5%
C 2 H 8 0.17 4.4%
C 4 H 9 0.17 4.5%
C 5 H 10 0.17 4.4%
C 2 C 11 0.12 99.2%
C 3 C 11 0.10 100.0%
C 4 C 11 0.11 99.2%
C 1 C 15 0.11 99.2%
C 5 C 15 0.12 99.3%
C 6 C 15 0.10 100.0%
VIB. 45 ATOMS C 15 AND H 16 SHIFT 0.39 ANGSTROMS 99.6% RADIALLY
FREQ. 3044.349 C 15 H 17 0.39 99.6%
C 15 H 18 0.89 100.0%
VIB. 46 ATOMS C 11 AND H 12 SHIFT 0.89 ANGSTROMS 100.0% RADIALLY
FREQ. 3044.407 C 11 H 13 0.39 99.6%
C 11 H 14 0.39 99.6%
VIB. 47 ATOMS C 15 AND H 16 SHIFT 0.74 ANGSTROMS 100.0% RADIALLY
FREQ. 3058.178 C 15 H 17 0.74 100.0%
VIB. 48 ATOMS C 11 AND H 13 SHIFT 0.74 ANGSTROMS 100.0% RADIALLY
FREQ. 3058.347 C 11 H 14 0.74 100.0%
VIB. 49 ATOMS C 11 AND H 12 SHIFT 0.22 ANGSTROMS 99.9% RADIALLY
FREQ. 3148.428 C 11 H 13 0.26 99.9%
C 11 H 14 0.26 99.9%
C 15 H 16 0.55 99.9%
C 15 H 17 0.55 99.9%
C 15 H 18 0.48 99.9%
VIB. 50 ATOMS C 11 AND H 12 SHIFT 0.48 ANGSTROMS 99.9% RADIALLY
FREQ. 3148.548 C 11 H 13 0.55 99.9%
C 11 H 14 0.55 99.9%
C 15 H 16 0.26 99.9%
C 15 H 17 0.26 99.9%
C 15 H 18 0.22 99.9%
VIB. 51 ATOMS C 1 AND H 7 SHIFT 0.54 ANGSTROMS 100.0% RADIALLY
FREQ. 3182.949 C 2 H 8 0.53 100.0%
C 4 H 9 0.50 100.0%
C 5 H 10 0.51 100.0%
VIB. 52 ATOMS C 1 AND H 7 SHIFT 0.50 ANGSTROMS 100.0% RADIALLY
FREQ. 3183.462 C 2 H 8 0.51 100.0%
C 4 H 9 0.52 100.0%
C 5 H 10 0.55 100.0%
VIB. 53 ATOMS C 1 AND H 7 SHIFT 0.50 ANGSTROMS 100.0% RADIALLY
FREQ. 3190.800 C 2 H 8 0.50 100.0%
C 4 H 9 0.55 100.0%
C 5 H 10 0.52 100.0%
VIB. 54 ATOMS C 1 AND H 7 SHIFT 0.53 ANGSTROMS 100.0% RADIALLY
FREQ. 3195.416 C 2 H 8 0.54 100.0%
C 4 H 9 0.50 100.0%
C 5 H 10 0.50 100.0%
MOLECULAR WEIGHT: 106.167000 AMU
MOMENTS OF INERTIA IN 10**(-40)GRAM-CM**2: 7.21190D+02 5.73820D+02 1.58361D+02 
MOMENTS OF INERTIA (CM-1): 3.88154D-02 4.87841D-02 1.76768D-01
SYSTEM IS A STABLE SPECIES
"TRANS= 2" INVOKED, THUS FOLLOWING FREQUENCIES EXCLUDED FROM THERMODYNAMICS: 
(cm-1) 23.022 26.886
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 46 GENUINE VIBRATIONS IN THIS SYSTEM 
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
200 VIB. 0.2599D+01 745.46407 10.02339 5.62541
ROT. 0.7940D+05 596.17800 2.98089 25.40167
INT. 0.2064D+06 1341.64207 13.00428 31.02708
TRA. 0.5816D+27 993.63000 4.96815 37.89558
TOT. 2335.27207 17.97243 68.92266
220 VIB. 0.3155D+01 961.69684 11.61273 6.65466
ROT. 0.9160D+05 655.79580 2.98089 25.68578
INT. 0.2890D+06 1617.49264 14.59362 32.34045
TRA. 0.6709D+27 1092.99300 4.96815 38.36886
TOT. 2710.48564 19.56177 70.70931
240 VIB. 0.3876D+01 1210.47919 13.27775 7.73596
ROT. 0.1044D+06 715.41360 2.98089 25.94515
INT. 0.4045D+06 1925.89279 16.25864 33.68111
TRA. 0.7645D+27 1192.35600 4.96815 38.80093
TOT. 3118.24879 21.22679 72.48205
260 VIB. 0.4815D+01 1493.26731 15.01169 8.86679
ROT. 0.1177D+06 775.03140 2.98089 26.18375
INT. 0.5667D+06 2268.29871 17.99258 35.05054
TRA. 0.8620D+27 1291.71900 4.96815 39.19840
TOT. 3560.01771 22.96073 74.24895
280 VIB. 0.6045D+01 1811.32750 16.80265 10.04451
ROT. 0.1315D+06 834.64920 2.98089 26.40466
INT. 0.7951D+06 2645.97670 19.78354 36.44917
TRA. 0.9633D+27 1391.08200 4.96815 39.56640
TOT. 4037.05870 24.75169 76.01557
300 VIB. 0.7664D+01 2165.65398 18.63567 11.26608
ROT. 0.1459D+06 894.26700 2.98089 26.61032
INT. 0.1118D+07 3059.92098 21.61656 37.87640
TRA. 0.1068D+28 1490.44500 4.96815 39.90900
TOT. 4550.36598 26.58471 77.78541
320 VIB. 0.9810D+01 2556.92678 20.49458 12.52804
ROT. 0.1607D+06 953.88480 2.98089 26.80270
INT. 0.1576D+07 3510.81158 23.47547 39.33075
TRA. 0.1177D+28 1589.80800 4.96815 40.22948
TOT. 5100.61958 28.44362 79.56023
340 VIB. 0.1267D+02 2985.50353 22.36351 13.82659
ROT. 0.1760D+06 1013.50260 2.98089 26.98342
INT. 0.2229D+07 3999.00613 25.34440 40.81001
TRA. 0.1289D+28 1689.17100 4.96815 40.53053
TOT. 5688.17713 30.31255 81.34053
360 VIB. 0.1649D+02 3451.43634 24.22790 15.15768
ROT. 0.1917D+06 1073.12040 2.98089 27.15380
INT. 0.3163D+07 4524.55674 27.20879 42.31148
TRA. 0.1404D+28 1788.53400 4.96815 40.81436
TOT. 6313.09074 32.17694 83.12584
380 VIB. 0.2165D+02 3954.50443 26.07510 16.51720
ROT. 0.2079D+06 1132.73820 2.98089 27.31497
INT. 0.4502D+07 5087.24263 29.05599 43.83217
TRA. 0.1523D+28 1887.89700 4.96815 41.08284
TOT. 6975.13963 34.02414 84.91502
400 VIB. 0.2862D+02 4494.25511 27.89459 17.90108
ROT. 0.2246D+06 1192.35600 2.98089 27.46787
INT. 0.6427D+07 5686.61111 30.87548 45.36895
TRA. 0.1645D+28 1987.26000 4.96815 41.33755
TOT. 7673.87111 35.84363 86.70651
AM1 RHF SINGLET T=AUTO TRUSTE FORCE THERMO ROT=2 TRANS=2
p-xylene
Thermo with trans=2 to remove internal rotation of methyls
GEOMETRY OPTIMISED : ENERGY MINIMISED
SCF FIELD WAS ACHIEVED
AM1 CALCULATION
VERSION 8.13
Feb-12-2004
FINAL HEAT OF FORMATION = 6.787932 kcal
= 28.407494 kJ
ELECTRONIC ENERGY = -5372.488618 eV
CORE-CORE REPULSION = 4210.416448 eV
TOTAL ENERGY = -1162.072170 eV
GRADIENT NORM = 0.139079
RMS GRADIENT NORM = 0.020074
UNSTABLE MODE(S) = 0 ( ACCURATE )
IONISATION POTENTIAL = 9.061310 eV
MOLECULAR POINT GROUP = C2H 0.100000
NO. OF FILLED LEVELS = 21 (OCC = 2)
MOLECULAR WEIGHT = 106.167
SCF CALCULATIONS = 157
COMPUTATION TIME = 1.39 seconds
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 C
2 C 1.39226 * 1
3 C 1.39976 * 120.47200 * 2 1
4 C 1.39976 * 119.05275 * -0.00949 * 3 2 1
5 C 1.39227 * 120.47173 * -0.01162 * 4 3 2
6 C 1.39976 * 120.47857 * -0.00798 * 1 2 3
7 H 1.10017 * 119.68655 * 180.07604 * 1 6 5
8 H 1.10017 * 119.83561 * -180.04151 * 2 1 6
9 H 1.10017 * 119.68328 * -180.03572 * 4 3 2
10 H 1.10017 * 119.84041 * 180.07061 * 5 4 3
11 C 1.48058 * 120.47596 * -179.32578 * 3 2 1
12 H 1.11948 * 109.92899 * 89.63541 * 11 3 2
13 H 1.11782 * 111.00012 * -150.71948 * 11 3 2
14 H 1.11781 * 110.99864 * -30.01100 * 11 3 2
15 C 1.48057 * 120.47095 * -179.29315 * 6 1 2
16 H 1.11782 * 111.00140 * -150.70052 * 15 6 1
17 H 1.11782 * 111.00474 * -30.02331 * 15 6 1
18 H 1.11951 * 109.91191 * 89.63406 * 15 6 1
MOLECULAR POINT GROUP SYMMETRY CRITERIA
C2H 0.10000000
RHF EIGENVALUES
-39.61676 -34.50077 -31.35631 -29.89704 -25.37779 -23.26559 -21.39023 -16.70571
-16.14009 -15.86176 -14.69414 -14.09146 -14.03803 -13.65758 -13.38067 -12.61004
-12.18874 -12.01167 -11.62130 -9.59827 -9.06131 0.48713 0.65355 2.89240
3.86503 4.08236 4.13472 4.14621 4.20964 4.53349 4.55325 4.58400
4.59768 4.81780 4.81969 4.88117 5.26889 5.31018 5.64595 5.75316
5.84465 6.21508
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY
1 C -0.1273 4.1273
2 C -0.1273 4.1273
3 C -0.0745 4.0745
4 C -0.1273 4.1273
5 C -0.1273 4.1273
6 C -0.0746 4.0746
7 H 0.1297 0.8703
8 H 0.1297 0.8703
9 H 0.1297 0.8703
10 H 0.1297 0.8703
11 C -0.1779 4.1779
12 H 0.0849 0.9151
13 H 0.0813 0.9187
14 H 0.0813 0.9187
15 C -0.1779 4.1779
16 H 0.0813 0.9187
17 H 0.0813 0.9187
18 H 0.0849 0.9151
DIPOLE (DEBYE) X Y Z TOTAL
POINT-CHG. -0.000 0.000 0.000 0.000
HYBRID 0.000 -0.000 -0.000 0.000
SUM -0.000 -0.000 -0.000 0.000
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 C 0.0000 0.0000 0.0000
2 C 1.3923 0.0000 0.0000
3 C 2.1021 1.2064 0.0000
4 C 1.3922 2.4128 -0.0002
5 C -0.0001 2.4127 -0.0006
6 C -0.7100 1.2063 0.0002
7 H -0.5473 -0.9544 -0.0006
8 H 1.9396 -0.9544 0.0006
9 H 1.9396 3.3671 0.0004
10 H -0.5476 3.3670 -0.0020
11 C 3.5826 1.2066 -0.0150
12 H 3.9535 1.2062 -1.0713
13 H 3.9883 2.1138 0.4967
14 H 3.9885 0.2998 0.4975
15 C -2.1905 1.2062 0.0159
16 H -2.5966 2.1131 -0.4961
17 H -2.5965 0.2994 -0.4964
18 H -2.5605 1.2059 1.0725
ATOMIC ORBITAL ELECTRON POPULATIONS
1.21762 0.93575 0.96722 1.00669 1.21761 0.93575 0.96721 1.00670
1.19817 0.94751 0.92829 1.00057 1.21762 0.93573 0.96722 1.00670
1.21761 0.93574 0.96721 1.00669 1.19817 0.94751 0.92829 1.00058
0.87028 0.87027 0.87026 0.87028 1.21364 0.92150 1.02322 1.01954
0.91512 0.91868 0.91868 1.21364 0.92149 1.02326 1.01949 0.91869
0.91869 0.91508
FULL COMPUTATION TIME : 1.39 SECONDS
Process Info: 1.5u 0.3s 0:02 92%
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The gnorm of the input geometry is immediately computed. If this value is greater that 3.0 that indicates that the geometry is not at a well-defined stationary point on the potential surface, and the calculation is halted. Frequencies computed at positions not corresponding to stationary points are meaningless. This test may be overridden by using the LET keyword. See “Characterization of Stationary Points” for an explanation of characterizing stationary points. |
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The molecule is oriented in such a way that the center of mass is at the origin and the axes are the axes of inertia for the FORCE calculation. These Cartesian coordinates list the new orientation of the molecule. |
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These are the predicted frequencies in cm-1 or wavenumbers. There are six (five in the linear case) trivial vibrations whose frequencies are essentially zero. For this molecule there are two very low frequency internal rotational modes caused by the methyl groups. Vibrations are then listed in increasing order of frequency. The error in the frequencies is also listed in this section. To reduce these errors, the wavefunction must be more carefully defined. This can be accomplished by defining SCFCRT=n.nnnn more stringently and repeating the calculation. |
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The force constant for this vibrational mode is listed. |
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The intensity of infrared (IR) spectral bands is proportional to the square of the transition dipole listed here times the vibrational frequency. |
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The zero point energy (ZPE) at 298 K is computed as: This quantity is defined as the amount of energy content that the system possesses at 0K. All energetic quantities in AMPAC are referenced to 298 K. |
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The vibrational modes are described through the bonding framework. These should only be used as an aid to assigning modes because the description is crude. A translation with a large % radial component indicates rotation about the interatomic axis. A low % radial component describes a stretching motion. |
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The principal moments of inertia lead to the microwave spectral bands for the molecule. They are computed very accurately by AMPAC. |
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The six trivial translation/rotation modes along with the two lowest positive frequencies (due to the TRANS=2 keyword) were excluded from the thermodynamics calculation. The frequencies (in cm-1) of the one excluded mode is listed to verify that the correct mode(s) have been eliminated. |
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The partition function is computed in terms of vibrational, rotational, internal (vibrational + rotational), and translational components. The thermodynamic quantities enthalpy, heat capacity, and entropy are then computed using these components and totaled. The entropy listed is not the ΔSf, which could be used for determination of ΔGf, but is easily related to that quantity. In the example of methane, CH4, the entropy value listed is the entropy of the reaction (ΔSrxn): The entropy of formation of CH4 can then be computed by using standard molar elemental entropies: |
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| A Typical Calculation |  |
Internal Coordinate Frequencies and Gradients (LTRD) |
Copyright © 1994, 1997, 2004, Semichem, Inc. All rights reserved. | ||
