##TITLE= 4-acetoxybenzoic acid Experiment 12:CHEM1901
##JCAMP-DX=5.01
##DATA TYPE= LINK
##BLOCKS= 4
##TITLE=4-hydroxy benzoic acid $$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/DocManager Library v 5.00
##DATA TYPE=INFRARED SPECTRUM
##DATA CLASS=XYDATA
##ORIGIN=Prof. Robert Lancashire
##OWNER=
##DATE=31 Oct 2011 14:56:10
##$MODELS=
<Models>
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4-hydroxy benzoic acid
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Model[1]: Jmol 13.0.RC6  2012-08-10 09:25
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Model[2]: Frequency=47.54 cm^-1;FrequencyLabel=1A";PATH=Frequencies
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Model[3]: Frequency=100.19 cm^-1;FrequencyLabel=2A";PATH=Frequencies
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Model[4]: Frequency=230.40 cm^-1;FrequencyLabel=1A';PATH=Frequencies
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Model[5]: Frequency=274.89 cm^-1;FrequencyLabel=3A";PATH=Frequencies
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Model[6]: Frequency=338.01 cm^-1;FrequencyLabel=4A";PATH=Frequencies
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Model[7]: Frequency=368.69 cm^-1;FrequencyLabel=5A";PATH=Frequencies
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Model[8]: Frequency=374.74 cm^-1;FrequencyLabel=2A';PATH=Frequencies
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Model[9]: Frequency=428.17 cm^-1;FrequencyLabel=3A';PATH=Frequencies
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Model[10]: Frequency=464.29 cm^-1;FrequencyLabel=6A";PATH=Frequencies
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Model[11]: Frequency=492.91 cm^-1;FrequencyLabel=7A";PATH=Frequencies
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Model[12]: Frequency=513.60 cm^-1;FrequencyLabel=4A';PATH=Frequencies
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Model[13]: Frequency=569.68 cm^-1;FrequencyLabel=5A';PATH=Frequencies
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Model[14]: Frequency=630.42 cm^-1;FrequencyLabel=8A";PATH=Frequencies
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Model[15]: Frequency=646.22 cm^-1;FrequencyLabel=6A';PATH=Frequencies
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Model[16]: Frequency=737.48 cm^-1;FrequencyLabel=9A";PATH=Frequencies
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C    -0.69540    1.21450    0.00000    0.00000    0.00000    0.00200
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Model[17]: Frequency=753.16 cm^-1;FrequencyLabel=7A';PATH=Frequencies
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Model[18]: Frequency=843.45 cm^-1;FrequencyLabel=10A";PATH=Frequencies
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Model[19]: Frequency=884.09 cm^-1;FrequencyLabel=11A";PATH=Frequencies
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Model[20]: Frequency=961.42 cm^-1;FrequencyLabel=8A';PATH=Frequencies
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Model[21]: Frequency=980.50 cm^-1;FrequencyLabel=12A";PATH=Frequencies
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Model[22]: Frequency=1001.41 cm^-1;FrequencyLabel=13A";PATH=Frequencies
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Model[23]: Frequency=1062.88 cm^-1;FrequencyLabel=9A';PATH=Frequencies
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Model[24]: Frequency=1149.74 cm^-1;FrequencyLabel=10A';PATH=Frequencies
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Model[25]: Frequency=1185.04 cm^-1;FrequencyLabel=11A';PATH=Frequencies
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Model[26]: Frequency=1213.22 cm^-1;FrequencyLabel=12A';PATH=Frequencies
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Model[27]: Frequency=1245.86 cm^-1;FrequencyLabel=13A';PATH=Frequencies
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Model[28]: Frequency=1294.48 cm^-1;FrequencyLabel=14A';PATH=Frequencies
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Model[29]: Frequency=1386.54 cm^-1;FrequencyLabel=15A';PATH=Frequencies
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Model[30]: Frequency=1398.93 cm^-1;FrequencyLabel=16A';PATH=Frequencies
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Model[31]: Frequency=1403.74 cm^-1;FrequencyLabel=17A';PATH=Frequencies
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Model[32]: Frequency=1495.12 cm^-1;FrequencyLabel=18A';PATH=Frequencies
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Model[33]: Frequency=1564.79 cm^-1;FrequencyLabel=19A';PATH=Frequencies
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Model[34]: Frequency=1637.92 cm^-1;FrequencyLabel=20A';PATH=Frequencies
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Model[35]: Frequency=1780.43 cm^-1;FrequencyLabel=21A';PATH=Frequencies
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Model[36]: Frequency=1794.60 cm^-1;FrequencyLabel=22A';PATH=Frequencies
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Model[37]: Frequency=1981.22 cm^-1;FrequencyLabel=23A';PATH=Frequencies
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Model[38]: Frequency=3013.57 cm^-1;FrequencyLabel=24A';PATH=Frequencies
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Model[39]: Frequency=3038.53 cm^-1;FrequencyLabel=25A';PATH=Frequencies
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Model[40]: Frequency=3060.08 cm^-1;FrequencyLabel=26A';PATH=Frequencies
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Model[41]: Frequency=3067.37 cm^-1;FrequencyLabel=27A';PATH=Frequencies
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Model[42]: Frequency=3843.46 cm^-1;FrequencyLabel=28A';PATH=Frequencies
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Model[43]: Frequency=3881.77 cm^-1;FrequencyLabel=29A';PATH=Frequencies
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</Models>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="O-H stretch (~3640 cm-1)" peakShape="broad" model="C1.43" xMax="3660" xMin="3620"    />
<PeakData id="2" title="O-H strecth (~3580 cm-1)" peakShape="broad" model="C1.42" xMax="3620" xMin="3580"    />
<PeakData id="3" title="C=O strecth (~1760 cm-1)" peakShape="broad" model="C1.37" xMax="1780" xMin="1720"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
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450C1425  $$checkpoint
##END=$$ End of the data block
##TITLE=4-acetoxy-benzoic acid $$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/DocManager Library v 5.00
##DATA TYPE=INFRARED SPECTRUM
##DATA CLASS=XYDATA
##ORIGIN=Prof. Robert Lancashire
##OWNER=
##DATE=31 Oct 2011 15:02:52
##$MODELS=
<Models>
<ModelData id="4AcBA" type="MOL">
4-acetoxy benzoic acid
__Jmol-13_10261310133D 1   1.00000     0.00000     0
Jmol version 13.0.RC6  2012-08-10 09:25 EXTRACT: ({0:20})
 21 21  0  0  0  0              1 V2000
   0.00000   0.00000   0.00000 C   0  0  0  0  0  0
   1.49720   0.00000   0.00000 C   0  0  0  0  0  0
   2.28580   1.12910   0.00000 O   0  0  0  0  0  0
   1.74470   2.39750  -0.09920 C   0  0  0  0  0  0
   0.75890   2.75320  -1.02520 C   0  0  0  0  0  0
   0.36770   4.08250  -1.13060 C   0  0  0  0  0  0
   0.95560   5.05500  -0.32020 C   0  0  0  0  0  0
   1.94320   4.68940   0.60010 C   0  0  0  0  0  0
   2.34240   3.36770   0.72020 C   0  0  0  0  0  0
   3.12390   3.08520   1.43600 H   0  0  0  0  0  0
   2.40800   5.45970   1.23350 H   0  0  0  0  0  0
   0.51860   6.47190  -0.44870 C   0  0  0  0  0  0
   1.10200   7.46810   0.25830 O   0  0  0  0  0  0
   1.79150   7.11820   0.81540 H   0  0  0  0  0  0
  -0.36500   6.91080  -1.15650 O   0  0  0  0  0  0
  -0.40510   4.37000  -1.85570 H   0  0  0  0  0  0
   0.28580   1.98640  -1.65720 H   0  0  0  0  0  0
   2.24480  -0.95140   0.02620 O   0  0  0  0  0  0
  -0.39580  -1.02350   0.01190 H   0  0  0  0  0  0
  -0.39260   0.52650   0.87990 H   0  0  0  0  0  0
  -0.38640   0.50770  -0.89960 H   0  0  0  0  0  0
  1  2  1  0  0  0
  2 18  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  4  0  0  0
  4  9  4  0  0  0
  5  6  4  0  0  0
  6  7  4  0  0  0
  7  8  4  0  0  0
  8  9  4  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
 12  7  1  0  0  0
 12 13  1  0  0  0
 12 15  2  0  0  0
 13 14  1  0  0  0
 16  6  1  0  0  0
 17  5  1  0  0  0
 19  1  1  0  0  0
 20  1  1  0  0  0
 21  1  1  0  0  0
M  END
</ModelData>
<ModelData id="C2" type="XYZVIB" baseModel="4AcBA" vibrationScale=".5">
21
Model[1]: Jmol 13.0.RC6  2012-08-10 09:25
C     0.00000    0.00000    0.00000
C     1.49720    0.00000    0.00000
O     2.28580    1.12910    0.00000
C     1.74470    2.39750   -0.09920
C     0.75890    2.75320   -1.02520
C     0.36770    4.08250   -1.13060
C     0.95560    5.05500   -0.32020
C     1.94320    4.68940    0.60010
C     2.34240    3.36770    0.72020
H     3.12390    3.08520    1.43600
H     2.40800    5.45970    1.23350
C     0.51860    6.47190   -0.44870
O     1.10200    7.46810    0.25830
H     1.79150    7.11820    0.81540
O    -0.36500    6.91080   -1.15650
H    -0.40510    4.37000   -1.85570
H     0.28580    1.98640   -1.65720
O     2.24480   -0.95140    0.02620
H    -0.39580   -1.02350    0.01190
H    -0.39260    0.52650    0.87990
H    -0.38640    0.50770   -0.89960
21
Model[2]: Frequency=36.59 cm^-1;FrequencyLabel=1A;PATH=Frequencies
C     0.00000    0.00000    0.00000   -0.00210    0.01510    0.05620
C     1.49720    0.00000    0.00000   -0.00200    0.00260    0.00950
O     2.28580    1.12910    0.00000    0.00550   -0.00260   -0.02700
C     1.74470    2.39750   -0.09920    0.00640   -0.00110   -0.01670
C     0.75890    2.75320   -1.02520   -0.01190   -0.00200    0.00230
C     0.36770    4.08250   -1.13060   -0.01160   -0.00170    0.00650
C     0.95560    5.05500   -0.32020    0.00320   -0.00090   -0.00480
C     1.94320    4.68940    0.60010    0.01950   -0.00080   -0.02230
C     2.34240    3.36770    0.72020    0.02280   -0.00060   -0.02980
H     3.12390    3.08520    1.43600    0.03700    0.00000   -0.04510
H     2.40800    5.45970    1.23350    0.02960   -0.00170   -0.02850
C     0.51860    6.47190   -0.44870    0.00290   -0.00070   -0.00190
O     1.10200    7.46810    0.25830   -0.07780   -0.01700    0.08770
H     1.79150    7.11820    0.81540   -0.11340   -0.02350    0.12760
O    -0.36500    6.91080   -1.15650    0.06680    0.01340   -0.07310
H    -0.40510    4.37000   -1.85570   -0.02270   -0.00190    0.01820
H     0.28580    1.98640   -1.65720   -0.02610   -0.00380    0.01490
O     2.24480   -0.95140    0.02620   -0.00850   -0.00280   -0.00520
H    -0.39580   -1.02350    0.01190   -0.01050    0.01850    0.07270
H    -0.39260    0.52650    0.87990    0.02980    0.02200    0.06620
H    -0.38640    0.50770   -0.89960   -0.02520    0.01490    0.06590
21
Model[3]: Frequency=48.45 cm^-1;FrequencyLabel=2A;PATH=Frequencies
C     0.00000    0.00000    0.00000   -0.01100    0.04150   -0.01690
C     1.49720    0.00000    0.00000   -0.01090    0.00940    0.02390
O     2.28580    1.12910    0.00000    0.01300   -0.00730   -0.04390
C     1.74470    2.39750   -0.09920    0.02500   -0.00100   -0.04410
C     0.75890    2.75320   -1.02520    0.03570    0.00660   -0.05260
C     0.36770    4.08250   -1.13060    0.02850    0.00560   -0.03760
C     0.95560    5.05500   -0.32020    0.01130   -0.00330   -0.01420
C     1.94320    4.68940    0.60010    0.01160   -0.00850   -0.01680
C     2.34240    3.36770    0.72020    0.01870   -0.00790   -0.03190
H     3.12390    3.08520    1.43600    0.01600   -0.01310   -0.03100
H     2.40800    5.45970    1.23350    0.00350   -0.01400   -0.00420
C     0.51860    6.47190   -0.44870   -0.01460   -0.00800    0.02100
O     1.10200    7.46810    0.25830   -0.01780   -0.01210    0.02940
H     1.79150    7.11820    0.81540   -0.00160   -0.01160    0.00980
O    -0.36500    6.91080   -1.15650   -0.03820   -0.00990    0.04940
H    -0.40510    4.37000   -1.85570    0.03310    0.01130   -0.04020
H     0.28580    1.98640   -1.65720    0.04550    0.01100   -0.06530
O     2.24480   -0.95140    0.02620   -0.03200   -0.00490    0.10550
H    -0.39580   -1.02350    0.01190   -0.03340    0.05030    0.00010
H    -0.39260    0.52650    0.87990   -0.02270    0.07320   -0.04110
H    -0.38640    0.50770   -0.89960    0.02350    0.02620   -0.04040
21
Model[4]: Frequency=66.79 cm^-1;FrequencyLabel=3A;PATH=Frequencies
C     0.00000    0.00000    0.00000    0.00800   -0.04920   -0.06290
C     1.49720    0.00000    0.00000    0.00770   -0.01070    0.00060
O     2.28580    1.12910    0.00000   -0.01330    0.00300   -0.00870
C     1.74470    2.39750   -0.09920   -0.01990   -0.00020   -0.00460
C     0.75890    2.75320   -1.02520   -0.04370    0.00220    0.02220
C     0.36770    4.08250   -1.13060   -0.03860    0.00480    0.02850
C     0.95560    5.05500   -0.32020   -0.00730    0.00580    0.00430
C     1.94320    4.68940    0.60010    0.01520    0.00290   -0.02080
C     2.34240    3.36770    0.72020    0.00810    0.00090   -0.02500
H     3.12390    3.08520    1.43600    0.02590   -0.00080   -0.04490
H     2.40800    5.45970    1.23350    0.03930    0.00200   -0.03740
C     0.51860    6.47190   -0.44870    0.00860    0.01050    0.00200
O     1.10200    7.46810    0.25830    0.01080    0.00370    0.01000
H     1.79150    7.11820    0.81540    0.00520   -0.00260    0.01280
O    -0.36500    6.91080   -1.15650    0.02190    0.02160   -0.00780
H    -0.40510    4.37000   -1.85570   -0.05720    0.00630    0.04880
H     0.28580    1.98640   -1.65720   -0.06120    0.00590    0.03100
O     2.24480   -0.95140    0.02620    0.02880    0.00720    0.06250
H    -0.39580   -1.02350    0.01190    0.03500   -0.05990   -0.07010
H    -0.39260    0.52650    0.87990   -0.04210   -0.05250   -0.08320
H    -0.38640    0.50770   -0.89960    0.02890   -0.06770   -0.08210
21
Model[5]: Frequency=89.74 cm^-1;FrequencyLabel=4A;PATH=Frequencies
C     0.00000    0.00000    0.00000   -0.02030    0.00560   -0.04600
C     1.49720    0.00000    0.00000   -0.01990    0.00210   -0.00760
O     2.28580    1.12910    0.00000   -0.01000   -0.00380    0.07090
C     1.74470    2.39750   -0.09920    0.01830    0.00330    0.02410
C     0.75890    2.75320   -1.02520    0.01350   -0.00650    0.02570
C     0.36770    4.08250   -1.13060    0.01400   -0.00800    0.01060
C     0.95560    5.05500   -0.32020    0.02470    0.00360   -0.01180
C     1.94320    4.68940    0.60010    0.05390    0.01990   -0.03630
C     2.34240    3.36770    0.72020    0.04970    0.02030   -0.01740
H     3.12390    3.08520    1.43600    0.06570    0.03190   -0.03030
H     2.40800    5.45970    1.23350    0.07340    0.03210   -0.06540
C     0.51860    6.47190   -0.44870   -0.00880   -0.00630   -0.00200
O     1.10200    7.46810    0.25830   -0.03680    0.00270    0.00810
H     1.79150    7.11820    0.81540   -0.02080    0.01660   -0.00280
O    -0.36500    6.91080   -1.15650   -0.02400   -0.02490    0.00520
H    -0.40510    4.37000   -1.85570    0.00190   -0.01940    0.01890
H     0.28580    1.98640   -1.65720    0.00720   -0.00990    0.03450
O     2.24480   -0.95140    0.02620   -0.02710   -0.00390   -0.02500
H    -0.39580   -1.02350    0.01190   -0.02180    0.00660   -0.00100
H    -0.39260    0.52650    0.87990   -0.04500    0.05530   -0.08680
H    -0.38640    0.50770   -0.89960    0.00440   -0.04460   -0.08460
21
Model[6]: Frequency=137.51 cm^-1;FrequencyLabel=5A;PATH=Frequencies
C     0.00000    0.00000    0.00000    0.00610    0.04670   -0.02040
C     1.49720    0.00000    0.00000    0.00650    0.01120   -0.00950
O     2.28580    1.12910    0.00000    0.02280    0.00050   -0.02260
C     1.74470    2.39750   -0.09920    0.01320   -0.00080    0.00080
C     0.75890    2.75320   -1.02520   -0.00460   -0.00690    0.01710
C     0.36770    4.08250   -1.13060   -0.02410   -0.01230    0.03330
C     0.95560    5.05500   -0.32020   -0.01890   -0.01040    0.02710
C     1.94320    4.68940    0.60010   -0.01250   -0.00610    0.02180
C     2.34240    3.36770    0.72020    0.00450   -0.00270    0.00860
H     3.12390    3.08520    1.43600    0.01180   -0.00010    0.00150
H     2.40800    5.45970    1.23350   -0.01730   -0.00420    0.02310
C     0.51860    6.47190   -0.44870   -0.00370   -0.00850    0.00070
O     1.10200    7.46810    0.25830    0.00720   -0.00160   -0.01860
H     1.79150    7.11820    0.81540   -0.00520   -0.00110   -0.00280
O    -0.36500    6.91080   -1.15650    0.01040   -0.01190   -0.01910
H    -0.40510    4.37000   -1.85570   -0.03700   -0.01650    0.04540
H     0.28580    1.98640   -1.65720    0.00080   -0.00710    0.01260
O     2.24480   -0.95140    0.02620   -0.01370   -0.00380    0.00080
H    -0.39580   -1.02350    0.01190   -0.02100    0.05960    0.15210
H    -0.39260    0.52650    0.87990    0.00580    0.21340   -0.12010
H    -0.38640    0.50770   -0.89960    0.03500   -0.09740   -0.11450
21
Model[7]: Frequency=194.85 cm^-1;FrequencyLabel=6A;PATH=Frequencies
C     0.00000    0.00000    0.00000    0.01130   -0.00330    0.01530
C     1.49720    0.00000    0.00000    0.01020   -0.00770    0.01130
O     2.28580    1.12910    0.00000   -0.00790    0.00300    0.02690
C     1.74470    2.39750   -0.09920   -0.02120   -0.00510    0.00190
C     0.75890    2.75320   -1.02520   -0.01350   -0.01070   -0.00920
C     0.36770    4.08250   -1.13060    0.00610   -0.00440   -0.03720
C     0.95560    5.05500   -0.32020    0.00130    0.00000   -0.03820
C     1.94320    4.68940    0.60010   -0.01140   -0.00070   -0.02410
C     2.34240    3.36770    0.72020   -0.02290    0.00000   -0.00400
H     3.12390    3.08520    1.43600   -0.03230    0.00320    0.00780
H     2.40800    5.45970    1.23350   -0.00910   -0.00490   -0.02060
C     0.51860    6.47190   -0.44870    0.00620    0.00570   -0.00370
O     1.10200    7.46810    0.25830    0.01180   -0.01700    0.02580
H     1.79150    7.11820    0.81540    0.02190   -0.02770    0.00600
O    -0.36500    6.91080   -1.15650   -0.00050    0.03620    0.02410
H    -0.40510    4.37000   -1.85570    0.01950   -0.00490   -0.05130
H     0.28580    1.98640   -1.65720   -0.02220   -0.02230    0.01030
O     2.24480   -0.95140    0.02620    0.02070    0.00020   -0.00990
H    -0.39580   -1.02350    0.01190    0.00230    0.00270    0.17110
H    -0.39260    0.52650    0.87990    0.00880    0.13980   -0.07130
H    -0.38640    0.50770   -0.89960    0.02950   -0.13190   -0.06610
21
Model[8]: Frequency=248.34 cm^-1;FrequencyLabel=7A;PATH=Frequencies
C     0.00000    0.00000    0.00000    0.00220    0.01950   -0.00910
C     1.49720    0.00000    0.00000    0.00300    0.00790    0.00360
O     2.28580    1.12910    0.00000    0.01810   -0.00100    0.04520
C     1.74470    2.39750   -0.09920    0.02840   -0.00050   -0.01210
C     0.75890    2.75320   -1.02520    0.02670   -0.01610   -0.01680
C     0.36770    4.08250   -1.13060   -0.03400   -0.02960    0.00650
C     0.95560    5.05500   -0.32020   -0.05670   -0.01640    0.00590
C     1.94320    4.68940    0.60010   -0.02980    0.00100   -0.01420
C     2.34240    3.36770    0.72020    0.01730    0.01660   -0.02560
H     3.12390    3.08520    1.43600    0.03680    0.04080   -0.03720
H     2.40800    5.45970    1.23350   -0.03250    0.00060   -0.01160
C     0.51860    6.47190   -0.44870   -0.01990   -0.00350    0.00630
O     1.10200    7.46810    0.25830    0.02810   -0.02820    0.00380
H     1.79150    7.11820    0.81540    0.00850   -0.04790    0.01460
O    -0.36500    6.91080   -1.15650    0.01240    0.05050    0.00010
H    -0.40510    4.37000   -1.85570   -0.05290   -0.05090    0.01890
H     0.28580    1.98640   -1.65720    0.06070   -0.01720   -0.03990
O     2.24480   -0.95140    0.02620   -0.01270   -0.00430   -0.00210
H    -0.39580   -1.02350    0.01190   -0.00180    0.01960   -0.09460
H    -0.39260    0.52650    0.87990    0.00190   -0.05310    0.03410
H    -0.38640    0.50770   -0.89960    0.00030    0.08760    0.03090
21
Model[9]: Frequency=310.15 cm^-1;FrequencyLabel=8A;PATH=Frequencies
C     0.00000    0.00000    0.00000   -0.01010    0.03680   -0.00810
C     1.49720    0.00000    0.00000   -0.00960    0.05200   -0.00350
O     2.28580    1.12910    0.00000   -0.01680    0.04810    0.01210
C     1.74470    2.39750   -0.09920   -0.02770    0.02640   -0.00220
C     0.75890    2.75320   -1.02520   -0.02380   -0.00500   -0.01670
C     0.36770    4.08250   -1.13060   -0.02700   -0.01120   -0.00770
C     0.95560    5.05500   -0.32020    0.01180   -0.03520   -0.00960
C     1.94320    4.68940    0.60010    0.01900   -0.00600   -0.00890
C     2.34240    3.36770    0.72020   -0.01070   -0.00370    0.01550
H     3.12390    3.08520    1.43600   -0.02660   -0.02680    0.02400
H     2.40800    5.45970    1.23350    0.03900   -0.00400   -0.02680
C     0.51860    6.47190   -0.44870    0.02000   -0.04750    0.00120
O     1.10200    7.46810    0.25830    0.02520   -0.06680    0.01860
H     1.79150    7.11820    0.81540    0.04130   -0.07190   -0.00500
O    -0.36500    6.91080   -1.15650    0.01280   -0.06420    0.00200
H    -0.40510    4.37000   -1.85570   -0.03870    0.00440    0.01080
H     0.28580    1.98640   -1.65720   -0.00300   -0.00740   -0.02760
O     2.24480   -0.95140    0.02620    0.02400    0.07900    0.00010
H    -0.39580   -1.02350    0.01190    0.00500    0.03050   -0.05440
H    -0.39260    0.52650    0.87990   -0.01550   -0.00950    0.01730
H    -0.38640    0.50770   -0.89960   -0.02500    0.06640    0.01560
21
Model[10]: Frequency=325.95 cm^-1;FrequencyLabel=9A;PATH=Frequencies
C     0.00000    0.00000    0.00000    0.01580    0.03380   -0.01390
C     1.49720    0.00000    0.00000    0.01610   -0.00090   -0.00940
O     2.28580    1.12910    0.00000    0.02470   -0.00530   -0.01800
C     1.74470    2.39750   -0.09920   -0.00690   -0.01040    0.02710
C     0.75890    2.75320   -1.02520   -0.00150   -0.00830    0.02060
C     0.36770    4.08250   -1.13060   -0.02120   -0.01460    0.01800
C     0.95560    5.05500   -0.32020    0.01800    0.00530   -0.03530
C     1.94320    4.68940    0.60010    0.02050    0.00700   -0.03640
C     2.34240    3.36770    0.72020   -0.03940   -0.00570    0.04350
H     3.12390    3.08520    1.43600   -0.08470   -0.00310    0.09370
H     2.40800    5.45970    1.23350    0.06100    0.01740   -0.07860
C     0.51860    6.47190   -0.44870    0.00850    0.00600   -0.02190
O     1.10200    7.46810    0.25830   -0.00970   -0.00580    0.01020
H     1.79150    7.11820    0.81540    0.02930   -0.00060   -0.03520
O    -0.36500    6.91080   -1.15650   -0.01000    0.01860    0.00860
H    -0.40510    4.37000   -1.85570   -0.05450   -0.03350    0.04620
H     0.28580    1.98640   -1.65720    0.01990    0.00040   -0.00480
O     2.24480   -0.95140    0.02620   -0.01290   -0.02280    0.00580
H    -0.39580   -1.02350    0.01190   -0.00640    0.04130   -0.07810
H    -0.39260    0.52650    0.87990    0.03220   -0.01580    0.02330
H    -0.38640    0.50770   -0.89960    0.01100    0.08980    0.02080
21
Model[11]: Frequency=366.99 cm^-1;FrequencyLabel=10A;PATH=Frequencies
C     0.00000    0.00000    0.00000   -0.01920   -0.03090   -0.00280
C     1.49720    0.00000    0.00000   -0.01560    0.02330   -0.00930
O     2.28580    1.12910    0.00000    0.01530    0.00600   -0.04250
C     1.74470    2.39750   -0.09920    0.02790    0.01360    0.02800
C     0.75890    2.75320   -1.02520   -0.00160   -0.01530    0.05080
C     0.36770    4.08250   -1.13060    0.01970   -0.01770   -0.01780
C     0.95560    5.05500   -0.32020    0.00400   -0.00520   -0.02450
C     1.94320    4.68940    0.60010   -0.02160    0.01080    0.01270
C     2.34240    3.36770    0.72020    0.02620    0.02440    0.01610
H     3.12390    3.08520    1.43600    0.04410    0.04930    0.00540
H     2.40800    5.45970    1.23350   -0.06010    0.01250    0.03910
C     0.51860    6.47190   -0.44870   -0.00240   -0.00730   -0.02050
O     1.10200    7.46810    0.25830    0.00330   -0.03110    0.00650
H     1.79150    7.11820    0.81540    0.01890   -0.03570   -0.01650
O    -0.36500    6.91080   -1.15650   -0.00800    0.02180    0.00440
H    -0.40510    4.37000   -1.85570    0.04470   -0.03420   -0.05020
H     0.28580    1.98640   -1.65720   -0.02110   -0.03910    0.09340
O     2.24480   -0.95140    0.02620   -0.02160    0.01940    0.00260
H    -0.39580   -1.02350    0.01190    0.03270   -0.05210    0.00490
H    -0.39260    0.52650    0.87990   -0.04230   -0.04800   -0.00350
H    -0.38640    0.50770   -0.89960   -0.04960   -0.05710   -0.00340
21
Model[12]: Frequency=405.86 cm^-1;FrequencyLabel=11A;PATH=Frequencies
C     0.00000    0.00000    0.00000   -0.02280   -0.04510    0.01430
C     1.49720    0.00000    0.00000   -0.02140    0.00390    0.01110
O     2.28580    1.12910    0.00000   -0.01010   -0.00170   -0.01660
C     1.74470    2.39750   -0.09920    0.02370    0.00920   -0.00800
C     0.75890    2.75320   -1.02520    0.05230    0.00340   -0.03750
C     0.36770    4.08250   -1.13060   -0.01720   -0.01160    0.02470
C     0.95560    5.05500   -0.32020   -0.00560   -0.00220    0.00710
C     1.94320    4.68940    0.60010    0.02270    0.00960   -0.01670
C     2.34240    3.36770    0.72020   -0.01390    0.00170    0.02960
H     3.12390    3.08520    1.43600   -0.06380   -0.00670    0.08030
H     2.40800    5.45970    1.23350    0.05460    0.02090   -0.05380
C     0.51860    6.47190   -0.44870   -0.00550    0.00010    0.00440
O     1.10200    7.46810    0.25830   -0.00210    0.00410   -0.00290
H     1.79150    7.11820    0.81540    0.00460    0.00990   -0.00770
O    -0.36500    6.91080   -1.15650    0.00310    0.01010   -0.00040
H    -0.40510    4.37000   -1.85570   -0.07130   -0.02750    0.07640
H     0.28580    1.98640   -1.65720    0.08810   -0.01460   -0.04500
O     2.24480   -0.95140    0.02620    0.00230    0.02190   -0.00660
H    -0.39580   -1.02350    0.01190    0.01200   -0.05780    0.07480
H    -0.39260    0.52650    0.87990   -0.05390   -0.00100   -0.02670
H    -0.38640    0.50770   -0.89960   -0.00790   -0.09980   -0.02460
21
Model[13]: Frequency=454.56 cm^-1;FrequencyLabel=12A;PATH=Frequencies
C     0.00000    0.00000    0.00000   -0.00240    0.01110   -0.00160
C     1.49720    0.00000    0.00000   -0.00260   -0.00670   -0.00380
O     2.28580    1.12910    0.00000   -0.01100   -0.00260   -0.01740
C     1.74470    2.39750   -0.09920   -0.01780   -0.00410    0.03100
C     0.75890    2.75320   -1.02520    0.00480   -0.00020    0.00960
C     0.36770    4.08250   -1.13060    0.01510   -0.00060   -0.00970
C     0.95560    5.05500   -0.32020   -0.00660   -0.00390    0.00810
C     1.94320    4.68940    0.60010    0.02360    0.00170   -0.01870
C     2.34240    3.36770    0.72020    0.00330   -0.00270    0.01350
H     3.12390    3.08520    1.43600    0.01300    0.00080    0.00420
H     2.40800    5.45970    1.23350    0.05850    0.00640   -0.05000
C     0.51860    6.47190   -0.44870   -0.02640   -0.00830    0.01220
O     1.10200    7.46810    0.25830    0.02490   -0.00810   -0.03420
H     1.79150    7.11820    0.81540   -0.32420   -0.07810    0.35370
O    -0.36500    6.91080   -1.15650   -0.00820    0.01600    0.00300
H    -0.40510    4.37000   -1.85570    0.04370    0.00180   -0.03910
H     0.28580    1.98640   -1.65720    0.02640    0.00130   -0.00820
O     2.24480   -0.95140    0.02620    0.01300    0.00560    0.00180
H    -0.39580   -1.02350    0.01190   -0.02120    0.01880   -0.00590
H    -0.39260    0.52650    0.87990    0.01060    0.01460    0.00250
H    -0.38640    0.50770   -0.89960    0.00290    0.02290    0.00260
21
Model[14]: Frequency=468.01 cm^-1;FrequencyLabel=13A;PATH=Frequencies
C     0.00000    0.00000    0.00000    0.00690   -0.01860    0.00040
C     1.49720    0.00000    0.00000    0.00770    0.02330    0.00340
O     2.28580    1.12910    0.00000    0.02810    0.01110    0.01800
C     1.74470    2.39750   -0.09920    0.02140    0.00710   -0.03390
C     0.75890    2.75320   -1.02520   -0.01390   -0.01040   -0.00570
C     0.36770    4.08250   -1.13060   -0.02170   -0.00960    0.00010
C     0.95560    5.05500   -0.32020    0.01670    0.00080   -0.03320
C     1.94320    4.68940    0.60010   -0.02100    0.00170   -0.00020
C     2.34240    3.36770    0.72020   -0.01630    0.00540   -0.00670
H     3.12390    3.08520    1.43600   -0.05050    0.00270    0.02960
H     2.40800    5.45970    1.23350   -0.06880   -0.00300    0.04070
C     0.51860    6.47190   -0.44870    0.03430    0.00680    0.00260
O     1.10200    7.46810    0.25830    0.00720    0.02940    0.00190
H     1.79150    7.11820    0.81540   -0.12390    0.01680    0.15620
O    -0.36500    6.91080   -1.15650    0.00650   -0.03000    0.01830
H    -0.40510    4.37000   -1.85570   -0.06390   -0.01900    0.04130
H     0.28580    1.98640   -1.65720   -0.04460   -0.01990    0.02860
O     2.24480   -0.95140    0.02620   -0.03130   -0.00660   -0.00190
H    -0.39580   -1.02350    0.01190    0.05440   -0.03840    0.00170
H    -0.39260    0.52650    0.87990   -0.02070   -0.03780   -0.00120
H    -0.38640    0.50770   -0.89960   -0.01470   -0.04140   -0.00220
21
Model[15]: Frequency=492.99 cm^-1;FrequencyLabel=14A;PATH=Frequencies
C     0.00000    0.00000    0.00000   -0.03150    0.03000   -0.00490
C     1.49720    0.00000    0.00000   -0.02620   -0.00240   -0.02290
O     2.28580    1.12910    0.00000   -0.01030   -0.01920    0.00560
C     1.74470    2.39750   -0.09920    0.01810   -0.02470   -0.00790
C     0.75890    2.75320   -1.02520   -0.00230   -0.03960    0.01120
C     0.36770    4.08250   -1.13060    0.00300   -0.03860    0.00820
C     0.95560    5.05500   -0.32020    0.01580   -0.01750   -0.01820
C     1.94320    4.68940    0.60010   -0.01200   -0.03540    0.00630
C     2.34240    3.36770    0.72020    0.01270   -0.03080   -0.00160
H     3.12390    3.08520    1.43600    0.01030   -0.03080    0.00110
H     2.40800    5.45970    1.23350   -0.05790   -0.02570    0.02840
C     0.51860    6.47190   -0.44870    0.02350    0.00020   -0.00750
O     1.10200    7.46810    0.25830   -0.03560    0.04670   -0.01740
H     1.79150    7.11820    0.81540   -0.02800    0.09080    0.00080
O    -0.36500    6.91080   -1.15650    0.01190    0.03260    0.02670
H    -0.40510    4.37000   -1.85570   -0.01280   -0.05200    0.02070
H     0.28580    1.98640   -1.65720   -0.00990   -0.03530    0.01250
O     2.24480   -0.95140    0.02620    0.04580    0.05480    0.00740
H    -0.39580   -1.02350    0.01190   -0.06210    0.04270   -0.01380
H    -0.39260    0.52650    0.87990    0.01290    0.02490    0.01930
H    -0.38640    0.50770   -0.89960   -0.05420    0.05530    0.02000
21
Model[16]: Frequency=505.40 cm^-1;FrequencyLabel=15A;PATH=Frequencies
C     0.00000    0.00000    0.00000    0.00360   -0.00170   -0.00220
C     1.49720    0.00000    0.00000    0.00380    0.00990    0.00830
O     2.28580    1.12910    0.00000    0.00730    0.00710   -0.02180
C     1.74470    2.39750   -0.09920   -0.02580   -0.00140    0.04400
C     0.75890    2.75320   -1.02520    0.00260   -0.02160    0.00250
C     0.36770    4.08250   -1.13060   -0.00100   -0.02600   -0.03820
C     0.95560    5.05500   -0.32020   -0.04790   -0.02330    0.00660
C     1.94320    4.68940    0.60010   -0.00840    0.00870   -0.03530
C     2.34240    3.36770    0.72020   -0.00210    0.01470    0.00280
H     3.12390    3.08520    1.43600    0.04200    0.04740   -0.03330
H     2.40800    5.45970    1.23350    0.03640    0.04430   -0.11090
C     0.51860    6.47190   -0.44870    0.01060   -0.00280    0.05180
O     1.10200    7.46810    0.25830   -0.00100    0.04980    0.00460
H     1.79150    7.11820    0.81540    0.05450    0.09410   -0.03680
O    -0.36500    6.91080   -1.15650    0.03590   -0.02870    0.01100
H    -0.40510    4.37000   -1.85570    0.06120   -0.03220   -0.10620
H     0.28580    1.98640   -1.65720    0.06180   -0.03710   -0.02370
O     2.24480   -0.95140    0.02620   -0.01040   -0.00120   -0.00300
H    -0.39580   -1.02350    0.01190    0.01820   -0.00790   -0.01370
H    -0.39260    0.52650    0.87990   -0.01680   -0.01240   -0.00550
H    -0.38640    0.50770   -0.89960    0.00900   -0.00520   -0.00640
21
Model[17]: Frequency=542.22 cm^-1;FrequencyLabel=16A;PATH=Frequencies
C     0.00000    0.00000    0.00000    0.01090   -0.00320   -0.00460
C     1.49720    0.00000    0.00000    0.01010    0.03880    0.07100
O     2.28580    1.12910    0.00000    0.02960    0.01750   -0.00070
C     1.74470    2.39750   -0.09920   -0.02090   -0.00900   -0.01080
C     0.75890    2.75320   -1.02520   -0.02510   -0.01490   -0.00910
C     0.36770    4.08250   -1.13060    0.01790   -0.00150    0.00280
C     0.95560    5.05500   -0.32020    0.01280   -0.01390    0.02200
C     1.94320    4.68940    0.60010    0.02590   -0.02350    0.01060
C     2.34240    3.36770    0.72020   -0.00310   -0.03230   -0.00240
H     3.12390    3.08520    1.43600    0.00060   -0.06460   -0.01770
H     2.40800    5.45970    1.23350    0.04920   -0.02290   -0.00790
C     0.51860    6.47190   -0.44870   -0.01390   -0.01660   -0.00180
O     1.10200    7.46810    0.25830   -0.02470   -0.00190   -0.02430
H     1.79150    7.11820    0.81540   -0.00650    0.02530   -0.02970
O    -0.36500    6.91080   -1.15650    0.00420    0.03940    0.00650
H    -0.40510    4.37000   -1.85570    0.04650    0.03010   -0.01540
H     0.28580    1.98640   -1.65720   -0.03230    0.00070   -0.02190
O     2.24480   -0.95140    0.02620   -0.02540    0.00990   -0.02480
H    -0.39580   -1.02350    0.01190    0.06920   -0.02810   -0.06460
H    -0.39260    0.52650    0.87990   -0.11230   -0.04140   -0.03960
H    -0.38640    0.50770   -0.89960    0.06910   -0.02200   -0.04120
21
Model[18]: Frequency=554.71 cm^-1;FrequencyLabel=17A;PATH=Frequencies
C     0.00000    0.00000    0.00000   -0.01370    0.01670   -0.00730
C     1.49720    0.00000    0.00000   -0.01090   -0.02230    0.08880
O     2.28580    1.12910    0.00000   -0.01030   -0.01990   -0.02370
C     1.74470    2.39750   -0.09920    0.00890   -0.00530    0.01170
C     0.75890    2.75320   -1.02520    0.01110    0.01150    0.01410
C     0.36770    4.08250   -1.13060   -0.01660    0.00200    0.00370
C     0.95560    5.05500   -0.32020    0.00070    0.01220   -0.02300
C     1.94320    4.68940    0.60010   -0.02580    0.00160   -0.00270
C     2.34240    3.36770    0.72020    0.00880    0.00950   -0.00730
H     3.12390    3.08520    1.43600    0.02890    0.03540   -0.01980
H     2.40800    5.45970    1.23350   -0.05680   -0.00510    0.02850
C     0.51860    6.47190   -0.44870    0.01880    0.01640   -0.01520
O     1.10200    7.46810    0.25830    0.01280    0.00170    0.01710
H     1.79150    7.11820    0.81540   -0.01030   -0.02290    0.03040
O    -0.36500    6.91080   -1.15650   -0.00990   -0.02250   -0.00180
H    -0.40510    4.37000   -1.85570   -0.03850   -0.02050    0.01820
H     0.28580    1.98640   -1.65720    0.03820    0.02040   -0.01590
O     2.24480   -0.95140    0.02620    0.02730    0.00260   -0.02920
H    -0.39580   -1.02350    0.01190   -0.05650    0.03310   -0.09230
H    -0.39260    0.52650    0.87990   -0.11170    0.01260   -0.05040
H    -0.38640    0.50770   -0.89960    0.11520    0.04670   -0.04870
21
Model[19]: Frequency=612.31 cm^-1;FrequencyLabel=18A;PATH=Frequencies
C     0.00000    0.00000    0.00000   -0.02160    0.00330   -0.00200
C     1.49720    0.00000    0.00000   -0.01290    0.01520    0.00060
O     2.28580    1.12910    0.00000    0.03710   -0.02100    0.01090
C     1.74470    2.39750   -0.09920    0.02610   -0.03300   -0.02310
C     0.75890    2.75320   -1.02520   -0.01020   -0.01170    0.02600
C     0.36770    4.08250   -1.13060    0.03170    0.00380    0.00290
C     0.95560    5.05500   -0.32020   -0.01830    0.02850    0.00970
C     1.94320    4.68940    0.60010    0.00180   -0.01400   -0.03170
C     2.34240    3.36770    0.72020   -0.03090   -0.02320   -0.00660
H     3.12390    3.08520    1.43600   -0.08280   -0.02080    0.05130
H     2.40800    5.45970    1.23350    0.05350   -0.03490   -0.04470
C     0.51860    6.47190   -0.44870   -0.04090    0.03880    0.02810
O     1.10200    7.46810    0.25830    0.03520    0.01070    0.02390
H     1.79150    7.11820    0.81540    0.03410   -0.05740   -0.01580
O    -0.36500    6.91080   -1.15650   -0.01910   -0.01910   -0.03680
H    -0.40510    4.37000   -1.85570    0.06690   -0.00760   -0.03900
H     0.28580    1.98640   -1.65720   -0.07770    0.00360    0.05830
O     2.24480   -0.95140    0.02620    0.00820    0.03260   -0.00120
H    -0.39580   -1.02350    0.01190    0.00310   -0.00700   -0.00540
H    -0.39260    0.52650    0.87990   -0.03510   -0.01070    0.00010
H    -0.38640    0.50770   -0.89960   -0.04060   -0.00680    0.00110
21
Model[20]: Frequency=643.30 cm^-1;FrequencyLabel=19A;PATH=Frequencies
C     0.00000    0.00000    0.00000    0.00750   -0.00320    0.00120
C     1.49720    0.00000    0.00000    0.00340    0.00150    0.00260
O     2.28580    1.12910    0.00000   -0.00310    0.00120    0.01330
C     1.74470    2.39750   -0.09920    0.03840    0.01820   -0.00320
C     0.75890    2.75320   -1.02520    0.00840    0.07880    0.03450
C     0.36770    4.08250   -1.13060   -0.05560    0.05260   -0.05820
C     0.95560    5.05500   -0.32020   -0.01500   -0.01450   -0.01960
C     1.94320    4.68940    0.60010   -0.00890   -0.07660   -0.03820
C     2.34240    3.36770    0.72020    0.05400   -0.05000    0.05260
H     3.12390    3.08520    1.43600   -0.00070   -0.04480    0.11440
H     2.40800    5.45970    1.23350   -0.04560   -0.04800   -0.04600
C     0.51860    6.47190   -0.44870   -0.01640   -0.01340    0.02490
O     1.10200    7.46810    0.25830   -0.01000    0.00430   -0.01520
H     1.79150    7.11820    0.81540    0.00540    0.01740   -0.02540
O    -0.36500    6.91080   -1.15650    0.01150    0.00400   -0.00090
H    -0.40510    4.37000   -1.85570   -0.06830    0.03540   -0.05240
H     0.28580    1.98640   -1.65720   -0.02950    0.04690    0.10120
O     2.24480   -0.95140    0.02620   -0.00300   -0.00430   -0.00040
H    -0.39580   -1.02350    0.01190    0.01150   -0.00470    0.00570
H    -0.39260    0.52650    0.87990    0.00290    0.00030   -0.00300
H    -0.38640    0.50770   -0.89960    0.01120   -0.00680   -0.00230
21
Model[21]: Frequency=665.87 cm^-1;FrequencyLabel=20A;PATH=Frequencies
C     0.00000    0.00000    0.00000   -0.00770    0.01160   -0.00570
C     1.49720    0.00000    0.00000   -0.00330   -0.02790    0.01950
O     2.28580    1.12910    0.00000   -0.01380   -0.00800   -0.00500
C     1.74470    2.39750   -0.09920    0.03810    0.02010   -0.04110
C     0.75890    2.75320   -1.02520   -0.02470   -0.00860    0.01520
C     0.36770    4.08250   -1.13060    0.01140   -0.00350   -0.01350
C     0.95560    5.05500   -0.32020    0.00880   -0.01140   -0.00470
C     1.94320    4.68940    0.60010    0.01700    0.04630    0.00200
C     2.34240    3.36770    0.72020   -0.02020    0.03640    0.00040
H     3.12390    3.08520    1.43600   -0.13110    0.01570    0.11200
H     2.40800    5.45970    1.23350   -0.02590    0.05100    0.02840
C     0.51860    6.47190   -0.44870   -0.02970   -0.04110    0.05080
O     1.10200    7.46810    0.25830   -0.00860   -0.01120   -0.02360
H     1.79150    7.11820    0.81540    0.01740    0.04460   -0.02240
O    -0.36500    6.91080   -1.15650    0.03220    0.00650    0.00750
H    -0.40510    4.37000   -1.85570    0.00440    0.00520   -0.00280
H     0.28580    1.98640   -1.65720   -0.10810   -0.00710    0.07780
O     2.24480   -0.95140    0.02620    0.01620   -0.01550   -0.00510
H    -0.39580   -1.02350    0.01190   -0.05700    0.03070   -0.04100
H    -0.39260    0.52650    0.87990   -0.00950    0.01220   -0.00670
H    -0.38640    0.50770   -0.89960    0.02000    0.03450   -0.00470
21
Model[22]: Frequency=734.43 cm^-1;FrequencyLabel=21A;PATH=Frequencies
C     0.00000    0.00000    0.00000   -0.01520   -0.00260    0.00040
C     1.49720    0.00000    0.00000   -0.00640   -0.01030    0.00110
O     2.28580    1.12910    0.00000    0.01520   -0.01300    0.00760
C     1.74470    2.39750   -0.09920    0.03350    0.00250   -0.03210
C     0.75890    2.75320   -1.02520   -0.01050    0.01670    0.01510
C     0.36770    4.08250   -1.13060   -0.00890    0.01620   -0.00580
C     0.95560    5.05500   -0.32020   -0.05330   -0.01240    0.05320
C     1.94320    4.68940    0.60010    0.00000    0.01270    0.00090
C     2.34240    3.36770    0.72020   -0.01940    0.00810    0.00380
H     3.12390    3.08520    1.43600   -0.03660    0.01250    0.02380
H     2.40800    5.45970    1.23350    0.13770    0.04300   -0.13660
C     0.51860    6.47190   -0.44870    0.06970   -0.00520   -0.06760
O     1.10200    7.46810    0.25830   -0.01930   -0.01280    0.00080
H     1.79150    7.11820    0.81540   -0.03290    0.01270    0.03300
O    -0.36500    6.91080   -1.15650   -0.00410   -0.00380    0.02800
H    -0.40510    4.37000   -1.85570    0.13410    0.05380   -0.14400
H     0.28580    1.98640   -1.65720   -0.02940    0.02220    0.02310
O     2.24480   -0.95140    0.02620    0.00850    0.00050   -0.00040
H    -0.39580   -1.02350    0.01190   -0.03120    0.00390    0.00120
H    -0.39260    0.52650    0.87990   -0.01110    0.00480   -0.00190
H    -0.38640    0.50770   -0.89960   -0.00820    0.00350    0.00040
21
Model[23]: Frequency=788.32 cm^-1;FrequencyLabel=22A;PATH=Frequencies
C     0.00000    0.00000    0.00000   -0.03420   -0.00920    0.00320
C     1.49720    0.00000    0.00000   -0.01020    0.00250   -0.01120
O     2.28580    1.12910    0.00000    0.06180   -0.03190    0.00890
C     1.74470    2.39750   -0.09920   -0.02090   -0.04140    0.02890
C     0.75890    2.75320   -1.02520    0.01970    0.04660    0.00620
C     0.36770    4.08250   -1.13060   -0.01150    0.03930   -0.00340
C     0.95560    5.05500   -0.32020    0.01940    0.01490   -0.01570
C     1.94320    4.68940    0.60010   -0.01730    0.01710    0.00020
C     2.34240    3.36770    0.72020   -0.04430    0.00820   -0.02830
H     3.12390    3.08520    1.43600    0.06950    0.06470   -0.13150
H     2.40800    5.45970    1.23350    0.00510    0.00920   -0.00640
C     0.51860    6.47190   -0.44870   -0.00060   -0.03860    0.02200
O     1.10200    7.46810    0.25830   -0.01790   -0.02550   -0.02540
H     1.79150    7.11820    0.81540   -0.00370    0.03430   -0.00640
O    -0.36500    6.91080   -1.15650    0.02750   -0.00170    0.01720
H    -0.40510    4.37000   -1.85570   -0.06710    0.04040    0.05480
H     0.28580    1.98640   -1.65720    0.01670    0.06410   -0.01270
O     2.24480   -0.95140    0.02620    0.00840    0.01800    0.00230
H    -0.39580   -1.02350    0.01190   -0.02100   -0.01410    0.02900
H    -0.39260    0.52650    0.87990   -0.03270   -0.00110   -0.00060
H    -0.38640    0.50770   -0.89960   -0.04240   -0.01390    0.00330
21
Model[24]: Frequency=865.08 cm^-1;FrequencyLabel=23A;PATH=Frequencies
C     0.00000    0.00000    0.00000   -0.00050    0.00590   -0.00460
C     1.49720    0.00000    0.00000    0.00250   -0.00510    0.00710
O     2.28580    1.12910    0.00000   -0.00780    0.00490    0.00010
C     1.74470    2.39750   -0.09920    0.01400    0.01200   -0.01530
C     0.75890    2.75320   -1.02520    0.00430   -0.00680   -0.01340
C     0.36770    4.08250   -1.13060    0.01640   -0.00460   -0.01790
C     0.95560    5.05500   -0.32020    0.00700   -0.00350   -0.00830
C     1.94320    4.68940    0.60010   -0.02190   -0.00530    0.02780
C     2.34240    3.36770    0.72020   -0.01640   -0.00400    0.03430
H     3.12390    3.08520    1.43600    0.15910    0.02850   -0.14350
H     2.40800    5.45970    1.23350    0.16460    0.03810   -0.16160
C     0.51860    6.47190   -0.44870   -0.00720    0.00400    0.00410
O     1.10200    7.46810    0.25830    0.00440    0.00450    0.00320
H     1.79150    7.11820    0.81540   -0.00090   -0.00450    0.00410
O    -0.36500    6.91080   -1.15650   -0.00300    0.00110   -0.00460
H    -0.40510    4.37000   -1.85570   -0.10050   -0.02930    0.09690
H     0.28580    1.98640   -1.65720   -0.12300   -0.01790    0.09570
O     2.24480   -0.95140    0.02620    0.00310   -0.00640   -0.00130
H    -0.39580   -1.02350    0.01190   -0.00750    0.00800   -0.01410
H    -0.39260    0.52650    0.87990    0.00210   -0.00120    0.00100
H    -0.38640    0.50770   -0.89960   -0.01910    0.00200    0.00210
21
Model[25]: Frequency=894.32 cm^-1;FrequencyLabel=24A;PATH=Frequencies
C     0.00000    0.00000    0.00000   -0.02920   -0.01540    0.00500
C     1.49720    0.00000    0.00000    0.00030   -0.01330   -0.00560
O     2.28580    1.12910    0.00000    0.02420    0.00780    0.00690
C     1.74470    2.39750   -0.09920    0.01210    0.01880   -0.01970
C     0.75890    2.75320   -1.02520   -0.03390   -0.00950    0.00300
C     0.36770    4.08250   -1.13060   -0.03740   -0.00310    0.00430
C     0.95560    5.05500   -0.32020    0.02960   -0.00530   -0.02280
C     1.94320    4.68940    0.60010    0.00630    0.00270    0.02270
C     2.34240    3.36770    0.72020    0.00150   -0.00090    0.02600
H     3.12390    3.08520    1.43600    0.07840   -0.01120   -0.06020
H     2.40800    5.45970    1.23350    0.04450    0.01710   -0.02180
C     0.51860    6.47190   -0.44870   -0.01920    0.00570    0.01310
O     1.10200    7.46810    0.25830    0.00770    0.00760    0.00410
H     1.79150    7.11820    0.81540    0.00450   -0.01030   -0.00310
O    -0.36500    6.91080   -1.15650   -0.00560    0.00350   -0.01020
H    -0.40510    4.37000   -1.85570    0.10010    0.05060   -0.12230
H     0.28580    1.98640   -1.65720    0.15620   -0.01380   -0.13570
O     2.24480   -0.95140    0.02620    0.00770   -0.00840    0.00120
H    -0.39580   -1.02350    0.01190   -0.09530    0.01140    0.00790
H    -0.39260    0.52650    0.87990   -0.01140    0.01560   -0.00500
H    -0.38640    0.50770   -0.89960    0.01700    0.01560    0.00070
21
Model[26]: Frequency=917.17 cm^-1;FrequencyLabel=25A;PATH=Frequencies
C     0.00000    0.00000    0.00000    0.05100    0.00190    0.00530
C     1.49720    0.00000    0.00000   -0.01230    0.01410   -0.00350
O     2.28580    1.12910    0.00000   -0.04270   -0.01090   -0.00100
C     1.74470    2.39750   -0.09920    0.02540   -0.00930   -0.02010
C     0.75890    2.75320   -1.02520    0.00750    0.00690    0.03170
C     0.36770    4.08250   -1.13060    0.00400   -0.00110    0.03550
C     0.95560    5.05500   -0.32020    0.01370    0.02090   -0.02000
C     1.94320    4.68940    0.60010   -0.02850   -0.00960   -0.00670
C     2.34240    3.36770    0.72020   -0.02510   -0.00450   -0.00820
H     3.12390    3.08520    1.43600    0.03070    0.03690   -0.05480
H     2.40800    5.45970    1.23350    0.05010   -0.00560   -0.07060
C     0.51860    6.47190   -0.44870   -0.00400   -0.01200    0.01450
O     1.10200    7.46810    0.25830   -0.00600   -0.01040   -0.01020
H     1.79150    7.11820    0.81540   -0.00130    0.01220   -0.00190
O    -0.36500    6.91080   -1.15650    0.01190   -0.00290    0.00620
H    -0.40510    4.37000   -1.85570    0.09810   -0.01510   -0.06820
H     0.28580    1.98640   -1.65720    0.08930    0.02980   -0.05590
O     2.24480   -0.95140    0.02620   -0.01740    0.01630    0.00000
H    -0.39580   -1.02350    0.01190    0.09480   -0.01460    0.00060
H    -0.39260    0.52650    0.87990    0.03870   -0.00360    0.00160
H    -0.38640    0.50770   -0.89960    0.08280   -0.00300   -0.01100
21
Model[27]: Frequency=986.44 cm^-1;FrequencyLabel=26A;PATH=Frequencies
C     0.00000    0.00000    0.00000   -0.00130    0.03070    0.00450
C     1.49720    0.00000    0.00000    0.00450   -0.00160   -0.00580
O     2.28580    1.12910    0.00000   -0.00880   -0.01530    0.00070
C     1.74470    2.39750   -0.09920    0.00360   -0.00110   -0.00230
C     0.75890    2.75320   -1.02520    0.01320    0.00290   -0.01670
C     0.36770    4.08250   -1.13060   -0.02680   -0.00450    0.00970
C     0.95560    5.05500   -0.32020    0.00230   -0.00640   -0.00110
C     1.94320    4.68940    0.60010    0.02440    0.01200   -0.00900
C     2.34240    3.36770    0.72020   -0.01600   -0.00150    0.02190
H     3.12390    3.08520    1.43600    0.08290    0.01240   -0.08000
H     2.40800    5.45970    1.23350   -0.07530   -0.00310    0.08350
C     0.51860    6.47190   -0.44870   -0.00220    0.00160   -0.00050
O     1.10200    7.46810    0.25830    0.00220    0.00310    0.00250
H     1.79150    7.11820    0.81540    0.00250   -0.00180   -0.00090
O    -0.36500    6.91080   -1.15650   -0.00260    0.00100   -0.00230
H    -0.40510    4.37000   -1.85570    0.07660    0.02110   -0.09130
H     0.28580    1.98640   -1.65720   -0.07000   -0.01470    0.06590
O     2.24480   -0.95140    0.02620    0.00880   -0.00710    0.00110
H    -0.39580   -1.02350    0.01190    0.15050   -0.03120   -0.00470
H    -0.39260    0.52650    0.87990   -0.11580   -0.03800   -0.00680
H    -0.38640    0.50770   -0.89960   -0.06790   -0.03890   -0.00530
21
Model[28]: Frequency=988.54 cm^-1;FrequencyLabel=27A;PATH=Frequencies
C     0.00000    0.00000    0.00000   -0.00040   -0.02520   -0.02080
C     1.49720    0.00000    0.00000   -0.00140   -0.00010    0.02410
O     2.28580    1.12910    0.00000    0.00320    0.02000   -0.00220
C     1.74470    2.39750   -0.09920    0.00390    0.00500   -0.00550
C     0.75890    2.75320   -1.02520    0.01090    0.00020   -0.00790
C     0.36770    4.08250   -1.13060    0.00660   -0.00390    0.02370
C     0.95560    5.05500   -0.32020   -0.00810    0.00810    0.00390
C     1.94320    4.68940    0.60010    0.01020   -0.00740   -0.03570
C     2.34240    3.36770    0.72020   -0.02040   -0.00690    0.02090
H     3.12390    3.08520    1.43600    0.08840    0.03680   -0.08070
H     2.40800    5.45970    1.23350   -0.10590   -0.02840    0.07350
C     0.51860    6.47190   -0.44870    0.00410   -0.00240   -0.00020
O     1.10200    7.46810    0.25830   -0.00330   -0.00420   -0.00320
H     1.79150    7.11820    0.81540    0.00020    0.00390   -0.00230
O    -0.36500    6.91080   -1.15650    0.00370   -0.00170    0.00370
H    -0.40510    4.37000   -1.85570    0.06040    0.00100   -0.03030
H     0.28580    1.98640   -1.65720   -0.07350    0.01450    0.03890
O     2.24480   -0.95140    0.02620   -0.00630    0.00250   -0.00400
H    -0.39580   -1.02350    0.01190   -0.13750    0.03070    0.02090
H    -0.39260    0.52650    0.87990    0.16690    0.03410    0.02130
H    -0.38640    0.50770   -0.89960   -0.02080    0.03200    0.02150
21
Model[29]: Frequency=1000.90 cm^-1;FrequencyLabel=28A;PATH=Frequencies
C     0.00000    0.00000    0.00000    0.04000   -0.00620   -0.03150
C     1.49720    0.00000    0.00000   -0.02650    0.01030    0.03280
O     2.28580    1.12910    0.00000   -0.00080   -0.04820   -0.00060
C     1.74470    2.39750   -0.09920    0.00540   -0.01410    0.00280
C     0.75890    2.75320   -1.02520   -0.00740    0.00350    0.00370
C     0.36770    4.08250   -1.13060   -0.03260    0.00270   -0.04430
C     0.95560    5.05500   -0.32020    0.00480   -0.02720    0.00590
C     1.94320    4.68940    0.60010    0.03250    0.03090    0.03310
C     2.34240    3.36770    0.72020   -0.00610    0.00290   -0.00050
H     3.12390    3.08520    1.43600   -0.00120   -0.05070   -0.02580
H     2.40800    5.45970    1.23350    0.02440    0.02290    0.05250
C     0.51860    6.47190   -0.44870   -0.00520    0.00680   -0.00600
O     1.10200    7.46810    0.25830    0.00780    0.01220    0.00960
H     1.79150    7.11820    0.81540    0.00300   -0.01040    0.00120
O    -0.36500    6.91080   -1.15650   -0.01070    0.00450   -0.00830
H    -0.40510    4.37000   -1.85570   -0.06220    0.00770   -0.01480
H     0.28580    1.98640   -1.65720    0.04750   -0.03050    0.00210
O     2.24480   -0.95140    0.02620   -0.01380    0.02750   -0.00590
H    -0.39580   -1.02350    0.01190    0.04720   -0.00650    0.04830
H    -0.39260    0.52650    0.87990    0.22290    0.00980    0.04250
H    -0.38640    0.50770   -0.89960   -0.06230    0.00790    0.02520
21
Model[30]: Frequency=1003.78 cm^-1;FrequencyLabel=29A;PATH=Frequencies
C     0.00000    0.00000    0.00000    0.01020   -0.00490    0.02340
C     1.49720    0.00000    0.00000   -0.00650   -0.00010   -0.02410
O     2.28580    1.12910    0.00000   -0.00230   -0.00480    0.00360
C     1.74470    2.39750   -0.09920    0.01440    0.00170   -0.01400
C     0.75890    2.75320   -1.02520   -0.02210   -0.00400    0.02260
C     0.36770    4.08250   -1.13060    0.02310    0.00520   -0.02990
C     0.95560    5.05500   -0.32020   -0.01840   -0.00680    0.01950
C     1.94320    4.68940    0.60010    0.02690    0.00840   -0.01990
C     2.34240    3.36770    0.72020   -0.02330   -0.00470    0.02170
H     3.12390    3.08520    1.43600    0.07720    0.01010   -0.08180
H     2.40800    5.45970    1.23350   -0.08200   -0.01410    0.08760
C     0.51860    6.47190   -0.44870    0.00610    0.00190   -0.00800
O     1.10200    7.46810    0.25830   -0.00010    0.00150    0.00210
H     1.79150    7.11820    0.81540    0.00080   -0.00110   -0.00060
O    -0.36500    6.91080   -1.15650   -0.00210    0.00010    0.00060
H    -0.40510    4.37000   -1.85570   -0.10280   -0.02240    0.09290
H     0.28580    1.98640   -1.65720    0.07830    0.00870   -0.06720
O     2.24480   -0.95140    0.02620   -0.00450    0.00580    0.00370
H    -0.39580   -1.02350    0.01190   -0.01660    0.00540   -0.03760
H    -0.39260    0.52650    0.87990   -0.07180    0.00570   -0.02210
H    -0.38640    0.50770   -0.89960    0.13620    0.00860   -0.02580
21
Model[31]: Frequency=1039.28 cm^-1;FrequencyLabel=30A;PATH=Frequencies
C     0.00000    0.00000    0.00000    0.02270   -0.01980    0.02830
C     1.49720    0.00000    0.00000   -0.01320    0.00470   -0.02790
O     2.28580    1.12910    0.00000    0.00760   -0.01120    0.00190
C     1.74470    2.39750   -0.09920   -0.00800   -0.01080    0.01400
C     0.75890    2.75320   -1.02520    0.01830    0.00240   -0.02220
C     0.36770    4.08250   -1.13060   -0.02600   -0.00990    0.00390
C     0.95560    5.05500   -0.32020    0.00780   -0.01320   -0.00780
C     1.94320    4.68940    0.60010    0.00510    0.00930    0.01630
C     2.34240    3.36770    0.72020    0.00780    0.00340   -0.00250
H     3.12390    3.08520    1.43600   -0.01310   -0.01180    0.01490
H     2.40800    5.45970    1.23350    0.01640    0.01920   -0.00260
C     0.51860    6.47190   -0.44870   -0.00500    0.00130   -0.00030
O     1.10200    7.46810    0.25830    0.00440    0.00650    0.00460
H     1.79150    7.11820    0.81540    0.00180   -0.00280    0.00170
O    -0.36500    6.91080   -1.15650   -0.00420    0.00210   -0.00410
H    -0.40510    4.37000   -1.85570    0.04760    0.00370   -0.07070
H     0.28580    1.98640   -1.65720   -0.16600    0.03850    0.07420
O     2.24480   -0.95140    0.02620   -0.01260    0.01830    0.00390
H    -0.39580   -1.02350    0.01190   -0.11970    0.03570   -0.07790
H    -0.39260    0.52650    0.87990   -0.02790    0.03000   -0.02740
H    -0.38640    0.50770   -0.89960    0.22470    0.02610   -0.03580
21
Model[32]: Frequency=1072.43 cm^-1;FrequencyLabel=31A;PATH=Frequencies
C     0.00000    0.00000    0.00000    0.01180    0.00250   -0.00200
C     1.49720    0.00000    0.00000   -0.01450   -0.00090    0.00120
O     2.28580    1.12910    0.00000    0.00740   -0.03090    0.00110
C     1.74470    2.39750   -0.09920    0.00210   -0.00150    0.00650
C     0.75890    2.75320   -1.02520   -0.03560   -0.02090   -0.03490
C     0.36770    4.08250   -1.13060    0.01150    0.00660    0.00950
C     0.95560    5.05500   -0.32020    0.00080    0.00390    0.00200
C     1.94320    4.68940    0.60010   -0.01660   -0.00430   -0.01720
C     2.34240    3.36770    0.72020    0.03090    0.00850    0.03150
H     3.12390    3.08520    1.43600    0.04090    0.18210    0.08920
H     2.40800    5.45970    1.23350   -0.06280    0.05550   -0.05560
C     0.51860    6.47190   -0.44870    0.00100    0.00100    0.00090
O     1.10200    7.46810    0.25830    0.00000   -0.00550   -0.00090
H     1.79150    7.11820    0.81540    0.00240    0.01200    0.00580
O    -0.36500    6.91080   -1.15650    0.00030   -0.00110    0.00010
H    -0.40510    4.37000   -1.85570    0.01890    0.20860    0.07930
H     0.28580    1.98640   -1.65720   -0.06810    0.05530   -0.10650
O     2.24480   -0.95140    0.02620   -0.00220    0.01010   -0.00040
H    -0.39580   -1.02350    0.01190    0.05480   -0.01360    0.01390
H    -0.39260    0.52650    0.87990    0.02380   -0.00400    0.00680
H    -0.38640    0.50770   -0.89960    0.00530   -0.00160   -0.00090
21
Model[33]: Frequency=1171.66 cm^-1;FrequencyLabel=32A;PATH=Frequencies
C     0.00000    0.00000    0.00000    0.00280    0.00030    0.00350
C     1.49720    0.00000    0.00000    0.00640    0.00250   -0.00190
O     2.28580    1.12910    0.00000   -0.00910    0.01350   -0.00210
C     1.74470    2.39750   -0.09920    0.01050   -0.00420    0.00680
C     0.75890    2.75320   -1.02520    0.01260   -0.00180    0.00720
C     0.36770    4.08250   -1.13060   -0.01110   -0.00550   -0.00950
C     0.95560    5.05500   -0.32020    0.01380   -0.01750    0.01000
C     1.94320    4.68940    0.60010    0.00010   -0.01050   -0.00240
C     2.34240    3.36770    0.72020   -0.02360   -0.00470   -0.02380
H     3.12390    3.08520    1.43600   -0.01070    0.14810    0.01760
H     2.40800    5.45970    1.23350    0.05920   -0.08490    0.04340
C     0.51860    6.47190   -0.44870   -0.00190    0.00000   -0.00200
O     1.10200    7.46810    0.25830    0.00050    0.00890    0.00210
H     1.79150    7.11820    0.81540   -0.00650   -0.03380   -0.01340
O    -0.36500    6.91080   -1.15650   -0.00380    0.00310   -0.00280
H    -0.40510    4.37000   -1.85570    0.01530    0.22880    0.05350
H     0.28580    1.98640   -1.65720    0.09080   -0.14730    0.12850
O     2.24480   -0.95140    0.02620   -0.00100   -0.00200    0.00030
H    -0.39580   -1.02350    0.01190   -0.04820    0.01840   -0.03640
H    -0.39260    0.52650    0.87990   -0.01110    0.00290   -0.00480
H    -0.38640    0.50770   -0.89960    0.00630   -0.01180   -0.00500
21
Model[34]: Frequency=1184.75 cm^-1;FrequencyLabel=33A;PATH=Frequencies
C     0.00000    0.00000    0.00000   -0.00470   -0.00100   -0.00210
C     1.49720    0.00000    0.00000    0.00350    0.00060    0.00160
O     2.28580    1.12910    0.00000   -0.00250    0.00880   -0.00050
C     1.74470    2.39750   -0.09920   -0.00300   -0.01490   -0.00810
C     0.75890    2.75320   -1.02520   -0.00740    0.00840   -0.00270
C     0.36770    4.08250   -1.13060   -0.00780    0.00260   -0.00890
C     0.95560    5.05500   -0.32020    0.01140   -0.00750    0.01010
C     1.94320    4.68940    0.60010    0.01720   -0.01140    0.01460
C     2.34240    3.36770    0.72020   -0.00400   -0.00320   -0.00460
H     3.12390    3.08520    1.43600    0.02230    0.32710    0.09330
H     2.40800    5.45970    1.23350    0.07460   -0.08080    0.06040
C     0.51860    6.47190   -0.44870   -0.00190   -0.00200   -0.00230
O     1.10200    7.46810    0.25830   -0.00010    0.00780    0.00140
H     1.79150    7.11820    0.81540   -0.00720   -0.03460   -0.01400
O    -0.36500    6.91080   -1.15650   -0.00180    0.00280   -0.00100
H    -0.40510    4.37000   -1.85570   -0.03040   -0.22130   -0.07340
H     0.28580    1.98640   -1.65720   -0.03540    0.06890   -0.05780
O     2.24480   -0.95140    0.02620    0.00040   -0.00180   -0.00020
H    -0.39580   -1.02350    0.01190    0.01060   -0.00620    0.01970
H    -0.39260    0.52650    0.87990   -0.00110   -0.00140    0.00050
H    -0.38640    0.50770   -0.89960   -0.01060    0.00720    0.00490
21
Model[35]: Frequency=1229.97 cm^-1;FrequencyLabel=34A;PATH=Frequencies
C     0.00000    0.00000    0.00000    0.01280    0.00390    0.00550
C     1.49720    0.00000    0.00000   -0.01140   -0.00280   -0.00260
O     2.28580    1.12910    0.00000    0.01110   -0.02600    0.00200
C     1.74470    2.39750   -0.09920   -0.00830    0.02300    0.00390
C     0.75890    2.75320   -1.02520   -0.02580   -0.01530   -0.03550
C     0.36770    4.08250   -1.13060   -0.00590    0.01460   -0.00060
C     0.95560    5.05500   -0.32020   -0.00620    0.05980    0.00740
C     1.94320    4.68940    0.60010   -0.00640    0.00370   -0.00620
C     2.34240    3.36770    0.72020    0.01750   -0.00200    0.01690
H     3.12390    3.08520    1.43600    0.01810   -0.00320    0.01970
H     2.40800    5.45970    1.23350    0.07630   -0.09870    0.06000
C     0.51860    6.47190   -0.44870    0.01200    0.01800    0.01390
O     1.10200    7.46810    0.25830   -0.01570   -0.02230   -0.01820
H     1.79150    7.11820    0.81540   -0.01370   -0.02530   -0.01850
O    -0.36500    6.91080   -1.15650    0.01300   -0.00720    0.01030
H    -0.40510    4.37000   -1.85570   -0.01250   -0.10910   -0.04290
H     0.28580    1.98640   -1.65720    0.07710   -0.20600    0.11280
O     2.24480   -0.95140    0.02620   -0.00130    0.00690    0.00020
H    -0.39580   -1.02350    0.01190   -0.02580    0.01620   -0.05830
H    -0.39260    0.52650    0.87990    0.00950    0.00200    0.00230
H    -0.38640    0.50770   -0.89960    0.01770   -0.03120   -0.01610
21
Model[36]: Frequency=1264.21 cm^-1;FrequencyLabel=35A;PATH=Frequencies
C     0.00000    0.00000    0.00000    0.00410    0.00030    0.00290
C     1.49720    0.00000    0.00000    0.00550    0.00630   -0.00050
O     2.28580    1.12910    0.00000   -0.00040   -0.00350    0.00110
C     1.74470    2.39750   -0.09920   -0.01580   -0.01050   -0.01640
C     0.75890    2.75320   -1.02520   -0.00310    0.00960   -0.00320
C     0.36770    4.08250   -1.13060    0.00450    0.01600    0.00890
C     0.95560    5.05500   -0.32020    0.01300   -0.00570    0.01160
C     1.94320    4.68940    0.60010    0.00800   -0.00710    0.00690
C     2.34240    3.36770    0.72020   -0.00150   -0.01370   -0.00460
H     3.12390    3.08520    1.43600    0.00470    0.07920    0.02210
H     2.40800    5.45970    1.23350   -0.16410    0.20660   -0.12630
C     0.51860    6.47190   -0.44870   -0.00460   -0.00450   -0.00530
O     1.10200    7.46810    0.25830    0.00940   -0.00620    0.00740
H     1.79150    7.11820    0.81540    0.02850    0.11030    0.04840
O    -0.36500    6.91080   -1.15650   -0.00880    0.00310   -0.00720
H    -0.40510    4.37000   -1.85570   -0.00070   -0.07950   -0.02050
H     0.28580    1.98640   -1.65720    0.08560   -0.12540    0.09410
O     2.24480   -0.95140    0.02620   -0.00120    0.00180    0.00000
H    -0.39580   -1.02350    0.01190   -0.04250    0.01610   -0.03360
H    -0.39260    0.52650    0.87990   -0.00630    0.00140   -0.00300
H    -0.38640    0.50770   -0.89960   -0.00990   -0.02130   -0.00430
21
Model[37]: Frequency=1322.91 cm^-1;FrequencyLabel=36A;PATH=Frequencies
C     0.00000    0.00000    0.00000    0.00220    0.00450    0.00270
C     1.49720    0.00000    0.00000   -0.00870   -0.01000    0.00060
O     2.28580    1.12910    0.00000    0.00330    0.01400   -0.00240
C     1.74470    2.39750   -0.09920   -0.05690   -0.05170   -0.06370
C     0.75890    2.75320   -1.02520    0.05450   -0.07630    0.03770
C     0.36770    4.08250   -1.13060   -0.00420    0.08950    0.01460
C     0.95560    5.05500   -0.32020   -0.06360   -0.00710   -0.06550
C     1.94320    4.68940    0.60010    0.05340   -0.05360    0.04210
C     2.34240    3.36770    0.72020    0.01310    0.08010    0.03090
H     3.12390    3.08520    1.43600    0.01020    0.02060    0.01180
H     2.40800    5.45970    1.23350   -0.00080    0.01130    0.00340
C     0.51860    6.47190   -0.44870    0.00910    0.01560    0.01160
O     1.10200    7.46810    0.25830   -0.01020   -0.00130   -0.00950
H     1.79150    7.11820    0.81540   -0.02850   -0.10010   -0.04320
O    -0.36500    6.91080   -1.15650    0.00900   -0.00660    0.00670
H    -0.40510    4.37000   -1.85570   -0.00950    0.06780    0.00720
H     0.28580    1.98640   -1.65720    0.01410   -0.03750    0.01900
O     2.24480   -0.95140    0.02620   -0.00300    0.00490   -0.00040
H    -0.39580   -1.02350    0.01190    0.01050    0.00010   -0.03230
H    -0.39260    0.52650    0.87990    0.02160   -0.00010    0.01090
H    -0.38640    0.50770   -0.89960    0.00870   -0.02730   -0.01780
21
Model[38]: Frequency=1330.46 cm^-1;FrequencyLabel=37A;PATH=Frequencies
C     0.00000    0.00000    0.00000    0.01710   -0.02110   -0.00500
C     1.49720    0.00000    0.00000    0.06540    0.06580    0.00030
O     2.28580    1.12910    0.00000   -0.03170   -0.03550   -0.00110
C     1.74470    2.39750   -0.09920    0.00710   -0.01740   -0.00220
C     0.75890    2.75320   -1.02520    0.00210   -0.01200    0.00320
C     0.36770    4.08250   -1.13060   -0.00780    0.00290   -0.00790
C     0.95560    5.05500   -0.32020   -0.00860    0.01150   -0.00610
C     1.94320    4.68940    0.60010    0.00430    0.01270    0.00680
C     2.34240    3.36770    0.72020    0.00610   -0.00330    0.00740
H     3.12390    3.08520    1.43600    0.01070   -0.00190    0.00510
H     2.40800    5.45970    1.23350    0.01450    0.00280    0.01520
C     0.51860    6.47190   -0.44870    0.00470    0.01300    0.00680
O     1.10200    7.46810    0.25830   -0.00480   -0.00950   -0.00610
H     1.79150    7.11820    0.81540   -0.00120    0.00610   -0.00030
O    -0.36500    6.91080   -1.15650    0.00300   -0.00260    0.00220
H    -0.40510    4.37000   -1.85570   -0.00850    0.02410   -0.00210
H     0.28580    1.98640   -1.65720   -0.01400    0.03340   -0.04430
O     2.24480   -0.95140    0.02620   -0.00170   -0.00350   -0.00020
H    -0.39580   -1.02350    0.01190   -0.21140    0.06340    0.05430
H    -0.39260    0.52650    0.87990   -0.16150    0.00560   -0.08170
H    -0.38640    0.50770   -0.89960   -0.14530    0.05500    0.09410
21
Model[39]: Frequency=1377.20 cm^-1;FrequencyLabel=38A;PATH=Frequencies
C     0.00000    0.00000    0.00000    0.02640   -0.02290    0.00970
C     1.49720    0.00000    0.00000   -0.02010   -0.01600    0.00000
O     2.28580    1.12910    0.00000    0.01120   -0.00430    0.00120
C     1.74470    2.39750   -0.09920   -0.00930    0.01730   -0.00240
C     0.75890    2.75320   -1.02520   -0.00440    0.01030   -0.00290
C     0.36770    4.08250   -1.13060    0.01070    0.00410    0.01180
C     0.95560    5.05500   -0.32020    0.00400   -0.01480    0.00050
C     1.94320    4.68940    0.60010   -0.00530   -0.00880   -0.00720
C     2.34240    3.36770    0.72020   -0.00220    0.01120   -0.00030
H     3.12390    3.08520    1.43600   -0.00550   -0.00810   -0.00580
H     2.40800    5.45970    1.23350   -0.01340   -0.00120   -0.01440
C     0.51860    6.47190   -0.44870   -0.00550   -0.01680   -0.00800
O     1.10200    7.46810    0.25830    0.00230    0.01710    0.00520
H     1.79150    7.11820    0.81540   -0.02200   -0.10520   -0.03770
O    -0.36500    6.91080   -1.15650    0.00240    0.00140    0.00240
H    -0.40510    4.37000   -1.85570    0.00940   -0.02800    0.00400
H     0.28580    1.98640   -1.65720    0.01820   -0.01830    0.01690
O     2.24480   -0.95140    0.02620   -0.00210    0.00460    0.00000
H    -0.39580   -1.02350    0.01190    0.05010   -0.02300   -0.09300
H    -0.39260    0.52650    0.87990   -0.06570    0.20180   -0.15740
H    -0.38640    0.50770   -0.89960   -0.12470    0.11490    0.13180
21
Model[40]: Frequency=1380.15 cm^-1;FrequencyLabel=39A;PATH=Frequencies
C     0.00000    0.00000    0.00000   -0.00940   -0.01200    0.01000
C     1.49720    0.00000    0.00000   -0.00280   -0.00730    0.00060
O     2.28580    1.12910    0.00000   -0.00450    0.02440   -0.00170
C     1.74470    2.39750   -0.09920    0.01370   -0.02640    0.00520
C     0.75890    2.75320   -1.02520    0.00700   -0.01700    0.00340
C     0.36770    4.08250   -1.13060   -0.01690   -0.00550   -0.01840
C     0.95560    5.05500   -0.32020   -0.00580    0.02400   -0.00040
C     1.94320    4.68940    0.60010    0.00880    0.00910    0.01100
C     2.34240    3.36770    0.72020    0.00260   -0.01540   -0.00080
H     3.12390    3.08520    1.43600    0.00600    0.01200    0.00850
H     2.40800    5.45970    1.23350    0.02780   -0.01140    0.02750
C     0.51860    6.47190   -0.44870    0.00780    0.02350    0.01130
O     1.10200    7.46810    0.25830   -0.00150   -0.02810   -0.00650
H     1.79150    7.11820    0.81540    0.04590    0.21240    0.07770
O    -0.36500    6.91080   -1.15650   -0.00640   -0.00140   -0.00600
H    -0.40510    4.37000   -1.85570   -0.01550    0.04200   -0.00660
H     0.28580    1.98640   -1.65720   -0.02410    0.02160   -0.02220
O     2.24480   -0.95140    0.02620   -0.00020   -0.00210    0.00010
H    -0.39580   -1.02350    0.01190    0.09040   -0.04110   -0.09680
H    -0.39260    0.52650    0.87990    0.03630    0.14760   -0.06940
H    -0.38640    0.50770   -0.89960   -0.02430    0.05280    0.04400
21
Model[41]: Frequency=1389.48 cm^-1;FrequencyLabel=40A;PATH=Frequencies
C     0.00000    0.00000    0.00000    0.05160    0.00400   -0.02120
C     1.49720    0.00000    0.00000   -0.04110   -0.04070   -0.00030
O     2.28580    1.12910    0.00000    0.01490    0.02090   -0.00010
C     1.74470    2.39750   -0.09920   -0.00130   -0.00030    0.00130
C     0.75890    2.75320   -1.02520    0.00140   -0.00520   -0.00120
C     0.36770    4.08250   -1.13060   -0.00190    0.00290   -0.00120
C     0.95560    5.05500   -0.32020   -0.00320    0.00630   -0.00180
C     1.94320    4.68940    0.60010    0.00200   -0.00640    0.00060
C     2.34240    3.36770    0.72020    0.00010    0.00380    0.00010
H     3.12390    3.08520    1.43600   -0.00160   -0.00070    0.00040
H     2.40800    5.45970    1.23350    0.02960   -0.04180    0.02340
C     0.51860    6.47190   -0.44870   -0.00170   -0.00730   -0.00300
O     1.10200    7.46810    0.25830    0.00560   -0.00540    0.00400
H     1.79150    7.11820    0.81540    0.03490    0.14500    0.05600
O    -0.36500    6.91080   -1.15650   -0.00660    0.00140   -0.00560
H    -0.40510    4.37000   -1.85570   -0.00190    0.00550   -0.00070
H     0.28580    1.98640   -1.65720    0.00010   -0.01520    0.01360
O     2.24480   -0.95140    0.02620   -0.00500    0.00940   -0.00030
H    -0.39580   -1.02350    0.01190   -0.07080    0.04460    0.20610
H    -0.39260    0.52650    0.87990   -0.16990   -0.12940   -0.01600
H    -0.38640    0.50770   -0.89960   -0.03360    0.08770    0.06620
21
Model[42]: Frequency=1396.72 cm^-1;FrequencyLabel=41A;PATH=Frequencies
C     0.00000    0.00000    0.00000   -0.01030    0.00000    0.00720
C     1.49720    0.00000    0.00000    0.01490    0.01990   -0.00020
O     2.28580    1.12910    0.00000    0.00030   -0.03150    0.00130
C     1.74470    2.39750   -0.09920   -0.01620    0.02820   -0.00770
C     0.75890    2.75320   -1.02520   -0.00120    0.00290   -0.00010
C     0.36770    4.08250   -1.13060    0.01420    0.01520    0.01770
C     0.95560    5.05500   -0.32020   -0.01140   -0.00910   -0.01370
C     1.94320    4.68940    0.60010   -0.00610   -0.01640   -0.01010
C     2.34240    3.36770    0.72020    0.00140    0.02740    0.00780
H     3.12390    3.08520    1.43600   -0.00100   -0.01110   -0.00460
H     2.40800    5.45970    1.23350    0.09420   -0.14600    0.06990
C     0.51860    6.47190   -0.44870   -0.01680   -0.05630   -0.02560
O     1.10200    7.46810    0.25830    0.02120    0.01650    0.02200
H     1.79150    7.11820    0.81540    0.06430    0.24030    0.09740
O    -0.36500    6.91080   -1.15650   -0.01280    0.00560   -0.01040
H    -0.40510    4.37000   -1.85570    0.01290   -0.01530    0.01020
H     0.28580    1.98640   -1.65720    0.01050   -0.00520    0.00110
O     2.24480   -0.95140    0.02620    0.00210   -0.00150    0.00010
H    -0.39580   -1.02350    0.01190   -0.01320    0.00030   -0.06930
H    -0.39260    0.52650    0.87990    0.04170    0.02240    0.01000
H    -0.38640    0.50770   -0.89960   -0.00690   -0.05310   -0.02660
21
Model[43]: Frequency=1438.74 cm^-1;FrequencyLabel=42A;PATH=Frequencies
C     0.00000    0.00000    0.00000   -0.04390   -0.01740   -0.02260
C     1.49720    0.00000    0.00000    0.02000    0.02340   -0.00260
O     2.28580    1.12910    0.00000   -0.00320   -0.02080    0.00060
C     1.74470    2.39750   -0.09920   -0.01200    0.01920   -0.00580
C     0.75890    2.75320   -1.02520    0.00250   -0.00310   -0.00100
C     0.36770    4.08250   -1.13060    0.00270    0.00210    0.00440
C     0.95560    5.05500   -0.32020    0.00060   -0.00540   -0.00020
C     1.94320    4.68940    0.60010    0.00220   -0.01020   -0.00030
C     2.34240    3.36770    0.72020   -0.00360    0.00660   -0.00160
H     3.12390    3.08520    1.43600   -0.00290    0.01450   -0.00120
H     2.40800    5.45970    1.23350   -0.00400   -0.00450   -0.00460
C     0.51860    6.47190   -0.44870    0.00190    0.00750    0.00300
O     1.10200    7.46810    0.25830   -0.00130   -0.00350   -0.00180
H     1.79150    7.11820    0.81540    0.00190    0.01220    0.00380
O    -0.36500    6.91080   -1.15650   -0.00100    0.00020   -0.00080
H    -0.40510    4.37000   -1.85570    0.00570   -0.00160    0.00130
H     0.28580    1.98640   -1.65720    0.01040   -0.06950    0.08140
O     2.24480   -0.95140    0.02620    0.00370   -0.00580    0.00020
H    -0.39580   -1.02350    0.01190    0.14620   -0.06710    0.21220
H    -0.39260    0.52650    0.87990    0.01320    0.03030   -0.01600
H    -0.38640    0.50770   -0.89960    0.21060    0.29220    0.06880
21
Model[44]: Frequency=1475.01 cm^-1;FrequencyLabel=43A;PATH=Frequencies
C     0.00000    0.00000    0.00000    0.01200    0.00290    0.00500
C     1.49720    0.00000    0.00000   -0.01000    0.00010   -0.00050
O     2.28580    1.12910    0.00000    0.01180   -0.03310    0.00180
C     1.74470    2.39750   -0.09920   -0.01740    0.07980    0.00330
C     0.75890    2.75320   -1.02520    0.01250    0.00770    0.01530
C     0.36770    4.08250   -1.13060    0.00810   -0.01340    0.00490
C     0.95560    5.05500   -0.32020    0.02480   -0.06680    0.01090
C     1.94320    4.68940    0.60010    0.00590   -0.05370   -0.00620
C     2.34240    3.36770    0.72020   -0.03000    0.03750   -0.02230
H     3.12390    3.08520    1.43600   -0.03760    0.02440   -0.03260
H     2.40800    5.45970    1.23350   -0.01930   -0.03510   -0.02400
C     0.51860    6.47190   -0.44870    0.02660    0.09500    0.04140
O     1.10200    7.46810    0.25830   -0.01730   -0.04120   -0.02310
H     1.79150    7.11820    0.81540    0.01240    0.09760    0.02770
O    -0.36500    6.91080   -1.15650   -0.01250    0.00240   -0.01070
H    -0.40510    4.37000   -1.85570    0.00930   -0.02710    0.00460
H     0.28580    1.98640   -1.65720   -0.02450    0.07620   -0.03430
O     2.24480   -0.95140    0.02620    0.00290   -0.00020    0.00010
H    -0.39580   -1.02350    0.01190   -0.03340    0.01520   -0.04110
H    -0.39260    0.52650    0.87990   -0.00530   -0.00740    0.00170
H    -0.38640    0.50770   -0.89960   -0.04910   -0.06330   -0.01290
21
Model[45]: Frequency=1546.50 cm^-1;FrequencyLabel=44A;PATH=Frequencies
C     0.00000    0.00000    0.00000    0.00310    0.00040    0.00050
C     1.49720    0.00000    0.00000   -0.00610   -0.00430    0.00060
O     2.28580    1.12910    0.00000    0.01240   -0.00520    0.00490
C     1.74470    2.39750   -0.09920   -0.05920   -0.00700   -0.05690
C     0.75890    2.75320   -1.02520   -0.00110    0.07800    0.01550
C     0.36770    4.08250   -1.13060    0.03910   -0.06370    0.02570
C     0.95560    5.05500   -0.32020   -0.05250   -0.03070   -0.05950
C     1.94320    4.68940    0.60010    0.00260    0.06040    0.01550
C     2.34240    3.36770    0.72020    0.03350   -0.05130    0.02220
H     3.12390    3.08520    1.43600    0.04810    0.06660    0.06460
H     2.40800    5.45970    1.23350    0.07700   -0.02030    0.07460
C     0.51860    6.47190   -0.44870    0.00660    0.02950    0.01240
O     1.10200    7.46810    0.25830   -0.00560   -0.00920   -0.00680
H     1.79150    7.11820    0.81540    0.00220    0.02500    0.00590
O    -0.36500    6.91080   -1.15650    0.00390   -0.00480    0.00240
H    -0.40510    4.37000   -1.85570    0.05700    0.05390    0.06990
H     0.28580    1.98640   -1.65720    0.07310   -0.00070    0.07350
O     2.24480   -0.95140    0.02620   -0.00070    0.00330   -0.00030
H    -0.39580   -1.02350    0.01190   -0.00150    0.00140   -0.00370
H    -0.39260    0.52650    0.87990   -0.00230   -0.00090   -0.00100
H    -0.38640    0.50770   -0.89960   -0.00780   -0.00750    0.00000
21
Model[46]: Frequency=1621.84 cm^-1;FrequencyLabel=45A;PATH=Frequencies
C     0.00000    0.00000    0.00000    0.00470    0.00050    0.00120
C     1.49720    0.00000    0.00000   -0.01120   -0.00070   -0.00050
O     2.28580    1.12910    0.00000    0.01180   -0.02240    0.00220
C     1.74470    2.39750   -0.09920   -0.02710    0.09650   -0.00280
C     0.75890    2.75320   -1.02520    0.03950   -0.02920    0.03370
C     0.36770    4.08250   -1.13060   -0.01660   -0.03750   -0.02500
C     0.95560    5.05500   -0.32020   -0.03070    0.08330   -0.01290
C     1.94320    4.68940    0.60010    0.04290   -0.02250    0.03840
C     2.34240    3.36770    0.72020   -0.01940   -0.05690   -0.03240
H     3.12390    3.08520    1.43600   -0.01000    0.10180    0.01230
H     2.40800    5.45970    1.23350   -0.05080    0.09850   -0.03100
C     0.51860    6.47190   -0.44870   -0.01140   -0.03160   -0.01600
O     1.10200    7.46810    0.25830    0.00420    0.00810    0.00520
H     1.79150    7.11820    0.81540   -0.00510   -0.02970   -0.00890
O    -0.36500    6.91080   -1.15650    0.01090   -0.00510    0.00880
H    -0.40510    4.37000   -1.85570   -0.01050    0.08290    0.00750
H     0.28580    1.98640   -1.65720   -0.04410    0.08480   -0.03600
O     2.24480   -0.95140    0.02620    0.00370   -0.00240    0.00010
H    -0.39580   -1.02350    0.01190   -0.00380    0.00250   -0.00660
H    -0.39260    0.52650    0.87990   -0.00130   -0.00110   -0.00080
H    -0.38640    0.50770   -0.89960   -0.01220   -0.01340   -0.00190
21
Model[47]: Frequency=1770.43 cm^-1;FrequencyLabel=46A;PATH=Frequencies
C     0.00000    0.00000    0.00000    0.00040    0.00010    0.00040
C     1.49720    0.00000    0.00000    0.00100   -0.00200    0.00070
O     2.28580    1.12910    0.00000    0.00840   -0.00770    0.00250
C     1.74470    2.39750   -0.09920   -0.10480   -0.02930   -0.10750
C     0.75890    2.75320   -1.02520    0.06260   -0.00980    0.06100
C     0.36770    4.08250   -1.13060   -0.04070   -0.07680   -0.05820
C     0.95560    5.05500   -0.32020    0.09780    0.05270    0.11030
C     1.94320    4.68940    0.60010   -0.05830    0.01230   -0.05620
C     2.34240    3.36770    0.72020    0.03880    0.06070    0.05210
H     3.12390    3.08520    1.43600    0.03490   -0.03520    0.02900
H     2.40800    5.45970    1.23350   -0.00850   -0.05730   -0.02020
C     0.51860    6.47190   -0.44870    0.00180   -0.01290   -0.00160
O     1.10200    7.46810    0.25830    0.00130    0.00030    0.00130
H     1.79150    7.11820    0.81540   -0.00050   -0.01360   -0.00320
O    -0.36500    6.91080   -1.15650   -0.00580    0.00570   -0.00400
H    -0.40510    4.37000   -1.85570   -0.03680    0.04940   -0.02640
H     0.28580    1.98640   -1.65720    0.00860    0.06990    0.01960
O     2.24480   -0.95140    0.02620   -0.00240    0.00490   -0.00040
H    -0.39580   -1.02350    0.01190   -0.00090    0.00030   -0.00210
H    -0.39260    0.52650    0.87990   -0.00040    0.00030   -0.00020
H    -0.38640    0.50770   -0.89960   -0.00540   -0.00460   -0.00110
21
Model[48]: Frequency=1795.60 cm^-1;FrequencyLabel=47A;PATH=Frequencies
C     0.00000    0.00000    0.00000    0.00310    0.00060   -0.00010
C     1.49720    0.00000    0.00000   -0.01370   -0.00070   -0.00070
O     2.28580    1.12910    0.00000    0.00590   -0.00040    0.00120
C     1.74470    2.39750   -0.09920   -0.02760    0.05870   -0.01410
C     0.75890    2.75320   -1.02520    0.06030   -0.10630    0.03830
C     0.36770    4.08250   -1.13060   -0.00860    0.12810    0.01930
C     0.95560    5.05500   -0.32020    0.02800   -0.07680    0.01150
C     1.94320    4.68940    0.60010   -0.07030    0.11680   -0.04620
C     2.34240    3.36770    0.72020    0.01700   -0.12400   -0.01010
H     3.12390    3.08520    1.43600    0.03600    0.03870    0.04500
H     2.40800    5.45970    1.23350    0.05360   -0.02840    0.04870
C     0.51860    6.47190   -0.44870    0.00210    0.00790    0.00340
O     1.10200    7.46810    0.25830   -0.00020    0.00010   -0.00010
H     1.79150    7.11820    0.81540    0.00000   -0.00170   -0.00030
O    -0.36500    6.91080   -1.15650   -0.00430    0.00260   -0.00340
H    -0.40510    4.37000   -1.85570   -0.02650   -0.04550   -0.03750
H     0.28580    1.98640   -1.65720   -0.04290    0.01340   -0.03740
O     2.24480   -0.95140    0.02620    0.00440   -0.00430    0.00010
H    -0.39580   -1.02350    0.01190    0.00210    0.00110    0.00090
H    -0.39260    0.52650    0.87990   -0.00060   -0.00070   -0.00070
H    -0.38640    0.50770   -0.89960    0.00260    0.00210    0.00110
21
Model[49]: Frequency=1981.66 cm^-1;FrequencyLabel=48A;PATH=Frequencies
C     0.00000    0.00000    0.00000   -0.00390    0.00060   -0.00010
C     1.49720    0.00000    0.00000    0.02380   -0.02030    0.00090
O     2.28580    1.12910    0.00000   -0.00110   -0.00430   -0.00010
C     1.74470    2.39750   -0.09920    0.00190    0.00850    0.00380
C     0.75890    2.75320   -1.02520   -0.00190    0.00010   -0.00220
C     0.36770    4.08250   -1.13060    0.00510   -0.00370    0.00430
C     0.95560    5.05500   -0.32020   -0.02610    0.03600   -0.01760
C     1.94320    4.68940    0.60010    0.00130    0.00960    0.00340
C     2.34240    3.36770    0.72020   -0.00030   -0.01350   -0.00330
H     3.12390    3.08520    1.43600    0.00220    0.00380    0.00290
H     2.40800    5.45970    1.23350   -0.00770    0.02930   -0.00230
C     0.51860    6.47190   -0.44870    0.25660   -0.15190    0.20160
O     1.10200    7.46810    0.25830   -0.00640    0.01360   -0.00330
H     1.79150    7.11820    0.81540   -0.02650   -0.17230   -0.05480
O    -0.36500    6.91080   -1.15650   -0.17000    0.08480   -0.13610
H    -0.40510    4.37000   -1.85570    0.00330   -0.00640    0.00230
H     0.28580    1.98640   -1.65720   -0.00080   -0.00340   -0.00160
O     2.24480   -0.95140    0.02620   -0.01310    0.01640   -0.00050
H    -0.39580   -1.02350    0.01190    0.00410   -0.00240    0.00020
H    -0.39260    0.52650    0.87990   -0.00170    0.00050   -0.00010
H    -0.38640    0.50770   -0.89960   -0.00180    0.00070    0.00030
21
Model[50]: Frequency=2001.02 cm^-1;FrequencyLabel=49A;PATH=Frequencies
C     0.00000    0.00000    0.00000   -0.04240    0.01030   -0.00030
C     1.49720    0.00000    0.00000    0.27140   -0.26310    0.00870
O     2.28580    1.12910    0.00000   -0.01350   -0.02640   -0.00020
C     1.74470    2.39750   -0.09920   -0.00060    0.03290    0.00220
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Model[51]: Frequency=3013.60 cm^-1;FrequencyLabel=50A;PATH=Frequencies
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H     3.12390    3.08520    1.43600   -0.08460    0.02540   -0.07880
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H    -0.38640    0.50770   -0.89960   -0.00020    0.00030   -0.00050
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Model[52]: Frequency=3022.01 cm^-1;FrequencyLabel=51A;PATH=Frequencies
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H    -0.38640    0.50770   -0.89960    0.01560   -0.03080    0.04620
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Model[53]: Frequency=3043.19 cm^-1;FrequencyLabel=52A;PATH=Frequencies
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Model[54]: Frequency=3053.16 cm^-1;FrequencyLabel=53A;PATH=Frequencies
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Model[55]: Frequency=3061.27 cm^-1;FrequencyLabel=54A;PATH=Frequencies
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Model[56]: Frequency=3086.29 cm^-1;FrequencyLabel=55A;PATH=Frequencies
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H     2.40800    5.45970    1.23350   -0.00010   -0.00020   -0.00010
C     0.51860    6.47190   -0.44870    0.00000    0.00000    0.00000
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Model[57]: Frequency=3161.78 cm^-1;FrequencyLabel=56A;PATH=Frequencies
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Model[58]: Frequency=3842.04 cm^-1;FrequencyLabel=57A;PATH=Frequencies
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##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="O-H stretch (~3420 cm-1)" peakShape="broad" model="C2.58" xMax="3440" xMin="3360"    />
<PeakData id="2" title="C=O stretch (~1750 cm-1)" peakShape="broad" model="C2.49" xMax="1770" xMin="1730"    />
<PeakData id="3" title="C=O stretch (~1680 cm-1)" peakShape="broad" model="C2.50" xMax="1700" xMin="1660"    />
</Peaks>
##XUNITS=1/CM
##YUNITS=TRANSMITTANCE
##XFACTOR=1.0000000000
##YFACTOR=0.0000311942
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##LASTX=4000.36181641
##FIRSTY=0.65110528
##NPOINTS=1764
##DELTAX=1.92881477
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##END=$$ End of file