##TITLE= Compound file, contains several data records
##JCAMP-DX= 5.0
##DATA TYPE= LINK
##BLOCKS=5
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##TITLE=n-hexane $$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/DocManager Library v 5.00
##SPECTROMETER/DATA SYSTEM=PERKIN-ELMER 1000 FT-IR
##DATA TYPE=INFRARED SPECTRUM
##DATA CLASS=XYDATA
##BLOCK_ID=1
##ORIGIN=Dept of Chemistry, UWI, JAMAICA
##OWNER=public domain
##DATE=99/10/22
##TIME=13:54:00
##SPECTROMETER/DATA SYSTEM=PERKIN-ELMER 1000 FT-IR
##$MODELS=
<Models>
 <ModelData id="n-hexane" type="MOL">
n-hexane
RLDSViewer          3D                             0

 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.8192   -1.4061    0.0062 C   0  0  0  0  0  0  0  0  0  1
   -1.3122   -1.4061    0.0062 C   0  0  0  0  0  0  0  0  0  2
   -0.7570    0.0025    0.0062 C   0  0  0  0  0  0  0  0  0  3
    0.7563   -0.0014    0.0235 C   0  0  0  0  0  0  0  0  0  4
    1.3126    1.4062   -0.0079 C   0  0  0  0  0  0  0  0  0  5
    2.8193    1.4050   -0.0323 C   0  0  0  0  0  0  0  0  0  6
   -3.2136   -0.8946    0.9175 H   0  0  0  0  0  0  0  0  0  7
   -3.2071   -2.4531   -0.0065 H   0  0  0  0  0  0  0  0  0  8
   -3.2141   -0.8724   -0.8922 H   0  0  0  0  0  0  0  0  0  9
   -0.9344   -1.9561   -0.8960 H   0  0  0  0  0  0  0  0  0 10
   -0.9351   -1.9559    0.9090 H   0  0  0  0  0  0  0  0  0 11
   -1.1421    0.5575    0.9020 H   0  0  0  0  0  0  0  0  0 12
   -1.1217    0.5493   -0.9031 H   0  0  0  0  0  0  0  0  0 13
    1.1203   -0.5289    0.9445 H   0  0  0  0  0  0  0  0  0 14
    1.1413   -0.5765   -0.8595 H   0  0  0  0  0  0  0  0  0 15
    0.9215    1.9422   -0.9131 H   0  0  0  0  0  0  0  0  0 16
    0.9508    1.9707    0.8918 H   0  0  0  0  0  0  0  0  0 17
    3.2278    0.8721    0.8601 H   0  0  0  0  0  0  0  0  0 18
    3.2090    2.4515   -0.0271 H   0  0  0  0  0  0  0  0  0 19
    3.1984    0.8923   -0.9493 H   0  0  0  0  0  0  0  0  0 20
  1  7  1  0  0  0
  1  2  1  0  0  0
  1  9  1  0  0  0
  1  8  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  2 10  1  0  0  0
  3 12  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  4 14  1  0  0  0
  4  5  1  0  0  0
  4 15  1  0  0  0
  5  6  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  6 20  1  0  0  0
  6 19  1  0  0  0
  6 18  1  0  0  0
M  END
 </ModelData>
 <ModelData id="1" type="XYZVIB" vibrationScale="0.1" baseModel="n-hexane">
20
1  Energy: -962.48043  Freq: 52.54658
C    -2.819200   -1.406100    0.006200   -0.003060    0.006320    0.182520
C    -1.312200   -1.406100    0.006200   -0.002940   -0.002860   -0.057000
C    -0.757000    0.002500    0.006200    0.002940   -0.005040   -0.132020
C     0.756300   -0.001400    0.023500    0.002940   -0.006700   -0.148460
C     1.312600    1.406200   -0.007900   -0.001660   -0.002340   -0.064100
C     2.819300    1.405000   -0.032300    0.002180    0.009160    0.189380
H    -3.213600   -0.894600    0.917500    0.143680   -0.009080    0.254080
H    -3.207100   -2.453100   -0.006500   -0.010460    0.008140    0.224020
H    -3.214100   -0.872400   -0.892200   -0.142220    0.023560    0.253840
H    -0.934400   -1.956100   -0.896000   -0.144660    0.000300   -0.117380
H    -0.935100   -1.955900    0.909000    0.132880   -0.010100   -0.117540
H    -1.142100    0.557500    0.902000    0.018140    0.034160   -0.148860
H    -1.121700    0.549300   -0.903100   -0.008920   -0.042100   -0.148780
H     1.120300   -0.528900    0.944500    0.009260   -0.057700   -0.179300
H     1.141300   -0.576500   -0.859500   -0.001400    0.045200   -0.182680
H     0.921500    1.942200   -0.913100    0.140620   -0.009140   -0.128980
H     0.950800    1.970700    0.891800   -0.152160   -0.002500   -0.123840
H     3.227800    0.872100    0.860100   -0.144400    0.050240    0.281240
H     3.209000    2.451500   -0.027100   -0.007360    0.012660    0.212280
H     3.198400    0.892300   -0.949300    0.161960   -0.026200    0.275440
20
2  Energy: -962.48043  Freq: 81.89573
C    -2.819200   -1.406100    0.006200    0.002580   -0.004320    0.029400
C    -1.312200   -1.406100    0.006200    0.002680    0.001420   -0.134060
C    -0.757000    0.002500    0.006200   -0.002960    0.003760    0.057460
C     0.756300   -0.001400    0.023500   -0.003920    0.007560    0.144500
C     1.312600    1.406200   -0.007900    0.000020    0.000280   -0.085180
C     2.819300    1.405000   -0.032300    0.001200   -0.007360   -0.012520
H    -3.213600   -0.894600    0.917500    0.100400   -0.278600    0.225600
H    -3.207100   -2.453100   -0.006500    0.005440   -0.002240   -0.240880
H    -3.214100   -0.872400   -0.892200   -0.097980    0.262360    0.232000
H    -0.934400   -1.956100   -0.896000   -0.090700    0.163440   -0.271680
H    -0.935100   -1.955900    0.909000    0.100560   -0.158780   -0.272460
H    -1.142100    0.557500    0.902000   -0.054300   -0.095060    0.096280
H    -1.121700    0.549300   -0.903100    0.043780    0.100420    0.096440
H     1.120300   -0.528900    0.944500   -0.056200    0.172700    0.259180
H     1.141300   -0.576500   -0.859500    0.045780   -0.152840    0.269600
H     0.921500    1.942200   -0.913100    0.046140   -0.163800   -0.202480
H     0.950800    1.970700    0.891800   -0.042800    0.164960   -0.205660
H     3.227800    0.872100    0.860100   -0.042660    0.201220    0.132040
H     3.209000    2.451500   -0.027100    0.002300   -0.006720   -0.239040
H     3.198400    0.892300   -0.949300    0.044940   -0.222740    0.125940
20
3  Energy: -962.48043  Freq: 107.32265
C    -2.819200   -1.406100    0.006200   -0.002500    0.003740   -0.085440
C    -1.312200   -1.406100    0.006200   -0.002520    0.000140    0.066280
C    -0.757000    0.002500    0.006200    0.001380   -0.001500    0.195040
C     0.756300   -0.001400    0.023500    0.005140   -0.007320   -0.122740
C     1.312600    1.406200   -0.007900   -0.002020   -0.004060   -0.121660
C     2.819300    1.405000   -0.032300    0.000760    0.007820    0.070380
H    -3.213600   -0.894600    0.917500   -0.093440   -0.008060   -0.118160
H    -3.207100   -2.453100   -0.006500   -0.004020    0.005180   -0.140740
H    -3.214100   -0.872400   -0.892200    0.089820    0.018280   -0.117600
H    -0.934400   -1.956100   -0.896000    0.079400    0.048360    0.070360
H    -0.935100   -1.955900    0.909000   -0.087280   -0.050040    0.070320
H    -1.142100    0.557500    0.902000    0.183480   -0.154020    0.367180
H    -1.121700    0.549300   -0.903100   -0.180320    0.154120    0.360560
H     1.120300   -0.528900    0.944500    0.193000   -0.086560   -0.242460
H     1.141300   -0.576500   -0.859500   -0.175320    0.069940   -0.251280
H     0.921500    1.942200   -0.913100    0.101400   -0.052700   -0.194580
H     0.950800    1.970700    0.891800   -0.114820    0.036260   -0.191700
H     3.227800    0.872100    0.860100   -0.108660    0.186540    0.227480
H     3.209000    2.451500   -0.027100   -0.011780    0.013240   -0.081600
H     3.198400    0.892300   -0.949300    0.125400   -0.166520    0.219700
20
4  Energy: -962.48043  Freq: 156.32715
C    -2.819200   -1.406100    0.006200   -0.046400    0.171120   -0.002100
C    -1.312200   -1.406100    0.006200   -0.040820   -0.066560   -0.010560
C    -0.757000    0.002500    0.006200    0.097440   -0.127060   -0.003240
C     0.756300   -0.001400    0.023500    0.097440   -0.127840    0.016660
C     1.312600    1.406200   -0.007900   -0.040100   -0.068080    0.015940
C     2.819300    1.405000   -0.032300   -0.046400    0.172100   -0.014660
H    -3.213600   -0.894600    0.917500    0.043420    0.268980   -0.017800
H    -3.207100   -2.453100   -0.006500   -0.219820    0.235980    0.035380
H    -3.214100   -0.872400   -0.892200    0.037440    0.207480   -0.017760
H    -0.934400   -1.956100   -0.896000   -0.121000   -0.108300   -0.016540
H    -0.935100   -1.955900    0.909000   -0.111440   -0.121140   -0.016420
H    -1.142100    0.557500    0.902000    0.112180   -0.100720   -0.009340
H    -1.121700    0.549300   -0.903100    0.134180   -0.105280   -0.008820
H     1.120300   -0.528900    0.944500    0.111000   -0.101160    0.022720
H     1.141300   -0.576500   -0.859500    0.133120   -0.107860    0.023120
H     0.921500    1.942200   -0.913100   -0.130460   -0.113580    0.025360
H     0.950800    1.970700    0.891800   -0.102040   -0.118360    0.024680
H     3.227800    0.872100    0.860100    0.061960    0.318820    0.022940
H     3.209000    2.451500   -0.027100   -0.222120    0.238900   -0.113160
H     3.198400    0.892300   -0.949300    0.021580    0.158120    0.021360
20
5  Energy: -962.48043  Freq: 165.01147
C    -2.819200   -1.406100    0.006200   -0.006000    0.018860   -0.017580
C    -1.312200   -1.406100    0.006200   -0.005260   -0.007740    0.066400
C    -0.757000    0.002500    0.006200    0.010900   -0.014820    0.006580
C     0.756300   -0.001400    0.023500    0.010980   -0.013620    0.008760
C     1.312600    1.406200   -0.007900   -0.004940   -0.008780   -0.090340
C     2.819300    1.405000   -0.032300   -0.003400    0.020640    0.025060
H    -3.213600   -0.894600    0.917500   -0.046340   -0.337000    0.164320
H    -3.207100   -2.453100   -0.006500   -0.024820    0.031220   -0.457200
H    -3.214100   -0.872400   -0.892200    0.052820    0.384420    0.173200
H    -0.934400   -1.956100   -0.896000    0.033880   -0.060720    0.114480
H    -0.935100   -1.955900    0.909000   -0.061260    0.034860    0.114700
H    -1.142100    0.557500    0.902000    0.008560    0.029140   -0.021780
H    -1.121700    0.549300   -0.903100    0.019200   -0.053720   -0.021080
H     1.120300   -0.528900    0.944500    0.006520    0.057680    0.051680
H     1.141300   -0.576500   -0.859500    0.021740   -0.076080    0.055400
H     0.921500    1.942200   -0.913100    0.050760   -0.092740   -0.163380
H     0.950800    1.970700    0.891800   -0.081160    0.061340   -0.163580
H     3.227800    0.872100    0.860100   -0.063920   -0.458360   -0.232680
H     3.209000    2.451500   -0.027100   -0.015680    0.022500    0.623260
H     3.198400    0.892300   -0.949300    0.072420    0.522680   -0.223720
20
6  Energy: -962.48043  Freq: 172.76804
C    -2.819200   -1.406100    0.006200    0.000200   -0.004120   -0.013900
C    -1.312200   -1.406100    0.006200    0.000120    0.002080    0.086820
C    -0.757000    0.002500    0.006200   -0.001400    0.002820   -0.068980
C     0.756300   -0.001400    0.023500   -0.001620    0.001040   -0.055320
C     1.312600    1.406200   -0.007900    0.001880    0.002480    0.070380
C     2.819300    1.405000   -0.032300    0.000380   -0.003120   -0.013860
H    -3.213600   -0.894600    0.917500   -0.061460   -0.454840    0.211880
H    -3.207100   -2.453100   -0.006500    0.005500    0.000320   -0.555900
H    -3.214100   -0.872400   -0.892200    0.055880    0.436380    0.222740
H    -0.934400   -1.956100   -0.896000    0.060920   -0.107720    0.178300
H    -0.935100   -1.955900    0.909000   -0.057140    0.114900    0.178840
H    -1.142100    0.557500    0.902000   -0.015540    0.106080   -0.139880
H    -1.121700    0.549300   -0.903100    0.014220   -0.101440   -0.138380
H     1.120300   -0.528900    0.944500   -0.005280   -0.078380   -0.099680
H     1.141300   -0.576500   -0.859500   -0.000080    0.076000   -0.103920
H     0.921500    1.942200   -0.913100   -0.044660    0.096440    0.145660
H     0.950800    1.970700    0.891800    0.053740   -0.087180    0.146760
H     3.227800    0.872100    0.860100    0.049780    0.298340    0.143140
H     3.209000    2.451500   -0.027100   -0.001140   -0.000820   -0.389020
H     3.198400    0.892300   -0.949300   -0.049480   -0.311900    0.137760
20
7  Energy: -962.48043  Freq: 336.61061
C    -2.819200   -1.406100    0.006200    0.105260    0.142780   -0.000740
C    -1.312200   -1.406100    0.006200    0.105940   -0.115880    0.001620
C    -0.757000    0.002500    0.006200    0.019360   -0.084160    0.001680
C     0.756300   -0.001400    0.023500   -0.017940    0.082280   -0.005480
C     1.312600    1.406200   -0.007900   -0.106160    0.116040   -0.001180
C     2.819300    1.405000   -0.032300   -0.106380   -0.141280    0.003960
H    -3.213600   -0.894600    0.917500    0.219760    0.235700   -0.000940
H    -3.207100   -2.453100   -0.006500   -0.126340    0.233400   -0.005040
H    -3.214100   -0.872400   -0.892200    0.227580    0.241040    0.001100
H    -0.934400   -1.956100   -0.896000    0.071300   -0.130060    0.002420
H    -0.935100   -1.955900    0.909000    0.069440   -0.131260    0.000620
H    -1.142100    0.557500    0.902000   -0.039040   -0.122020    0.004240
H    -1.121700    0.549300   -0.903100   -0.046180   -0.117820    0.003720
H     1.120300   -0.528900    0.944500    0.047540    0.113240   -0.009920
H     1.141300   -0.576500   -0.859500    0.042420    0.124440   -0.010940
H     0.921500    1.942200   -0.913100   -0.072160    0.132060    0.000540
H     0.950800    1.970700    0.891800   -0.071860    0.127020   -0.001100
H     3.227800    0.872100    0.860100   -0.229520   -0.236840    0.006020
H     3.209000    2.451500   -0.027100    0.123980   -0.231580    0.003580
H     3.198400    0.892300   -0.949300   -0.218060   -0.234860    0.007740
20
8  Energy: -962.48043  Freq: 415.52811
C    -2.819200   -1.406100    0.006200   -0.144840   -0.037380   -0.000400
C    -1.312200   -1.406100    0.006200   -0.115440   -0.144860    0.000260
C    -0.757000    0.002500    0.006200   -0.008740   -0.149120    0.003080
C     0.756300   -0.001400    0.023500    0.010340    0.148300   -0.001520
C     1.312600    1.406200   -0.007900    0.114380    0.145900   -0.000340
C     2.819300    1.405000   -0.032300    0.144280    0.037260   -0.001520
H    -3.213600   -0.894600    0.917500   -0.110360   -0.009840   -0.001940
H    -3.207100   -2.453100   -0.006500   -0.224620   -0.007520   -0.000800
H    -3.214100   -0.872400   -0.892200   -0.106820   -0.010180   -0.000100
H    -0.934400   -1.956100   -0.896000   -0.174820   -0.175880   -0.001480
H    -0.935100   -1.955900    0.909000   -0.174220   -0.181680   -0.002180
H    -1.142100    0.557500    0.902000   -0.059700   -0.185240    0.007060
H    -1.121700    0.549300   -0.903100   -0.063120   -0.178600    0.004060
H     1.120300   -0.528900    0.944500    0.061980    0.183720    0.001520
H     1.141300   -0.576500   -0.859500    0.065680    0.180600   -0.001580
H     0.921500    1.942200   -0.913100    0.169620    0.182640    0.002720
H     0.950800    1.970700    0.891800    0.178200    0.175040    0.002580
H     3.227800    0.872100    0.860100    0.105820    0.011640   -0.000220
H     3.209000    2.451500   -0.027100    0.224700    0.007000   -0.005440
H     3.198400    0.892300   -0.949300    0.107760    0.007140    0.001280
20
9  Energy: -962.48043  Freq: 509.7523
C    -2.819200   -1.406100    0.006200   -0.093720   -0.067940   -0.000160
C    -1.312200   -1.406100    0.006200   -0.080420    0.103460   -0.001440
C    -0.757000    0.002500    0.006200    0.174220   -0.014420   -0.000040
C     0.756300   -0.001400    0.023500    0.174320   -0.016260    0.001620
C     1.312600    1.406200   -0.007900   -0.080460    0.102640   -0.001040
C     2.819300    1.405000   -0.032300   -0.094680   -0.067720    0.001800
H    -3.213600   -0.894600    0.917500   -0.201900   -0.161000    0.000740
H    -3.207100   -2.453100   -0.006500    0.120660   -0.154520    0.001120
H    -3.214100   -0.872400   -0.892200   -0.206980   -0.162220   -0.001600
H    -0.934400   -1.956100   -0.896000   -0.109420    0.076600   -0.004980
H    -0.935100   -1.955900    0.909000   -0.107800    0.073820   -0.000360
H    -1.142100    0.557500    0.902000    0.255000    0.050540   -0.000720
H    -1.121700    0.549300   -0.903100    0.258240    0.042720   -0.004700
H     1.120300   -0.528900    0.944500    0.255680    0.042960   -0.001840
H     1.141300   -0.576500   -0.859500    0.255900    0.046280    0.001820
H     0.921500    1.942200   -0.913100   -0.108500    0.069120   -0.001160
H     0.950800    1.970700    0.891800   -0.111580    0.077380   -0.005680
H     3.227800    0.872100    0.860100   -0.208160   -0.161520    0.002640
H     3.209000    2.451500   -0.027100    0.118920   -0.154180    0.000960
H     3.198400    0.892300   -0.949300   -0.200980   -0.159740    0.004900
20
10  Energy: -962.48043  Freq: 751.93298
C    -2.819200   -1.406100    0.006200    0.000000    0.000420    0.002100
C    -1.312200   -1.406100    0.006200    0.000040    0.001280   -0.032380
C    -0.757000    0.002500    0.006200    0.001760   -0.000840   -0.058460
C     0.756300   -0.001400    0.023500    0.001200   -0.002180   -0.064260
C     1.312600    1.406200   -0.007900   -0.001020   -0.001080   -0.039460
C     2.819300    1.405000   -0.032300   -0.001540    0.000040    0.002160
H    -3.213600   -0.894600    0.917500    0.094020   -0.009000    0.053680
H    -3.207100   -2.453100   -0.006500    0.000840   -0.000420    0.044760
H    -3.214100   -0.872400   -0.892200   -0.095280    0.008040    0.054180
H    -0.934400   -1.956100   -0.896000    0.106600   -0.246980    0.183000
H    -0.935100   -1.955900    0.909000   -0.107020    0.252920    0.185340
H    -1.142100    0.557500    0.902000    0.262040   -0.329540    0.288180
H    -1.121700    0.549300   -0.903100   -0.262480    0.332180    0.277480
H     1.120300   -0.528900    0.944500   -0.265540    0.361960    0.281800
H     1.141300   -0.576500   -0.859500    0.262960   -0.348420    0.308680
H     0.921500    1.942200   -0.913100   -0.120400    0.286080    0.204480
H     0.950800    1.970700    0.891800    0.123040   -0.279220    0.207200
H     3.227800    0.872100    0.860100   -0.112400    0.010420    0.065760
H     3.209000    2.451500   -0.027100   -0.002660    0.000240    0.052340
H     3.198400    0.892300   -0.949300    0.111400   -0.010160    0.061080
20
11  Energy: -962.48043  Freq: 793.23393
C    -2.819200   -1.406100    0.006200    0.000760    0.000060    0.007980
C    -1.312200   -1.406100    0.006200    0.000100    0.001000    0.077860
C    -0.757000    0.002500    0.006200    0.000380    0.000480    0.045320
C     0.756300   -0.001400    0.023500   -0.000440   -0.001200   -0.039600
C     1.312600    1.406200   -0.007900   -0.001140   -0.001660   -0.075240
C     2.819300    1.405000   -0.032300   -0.000920   -0.000060   -0.008280
H    -3.213600   -0.894600    0.917500   -0.228920    0.010140   -0.110680
H    -3.207100   -2.453100   -0.006500    0.005980   -0.000840   -0.104540
H    -3.214100   -0.872400   -0.892200    0.225720   -0.012180   -0.111660
H    -0.934400   -1.956100   -0.896000   -0.211540    0.346020   -0.253020
H    -0.935100   -1.955900    0.909000    0.212180   -0.348860   -0.255760
H    -1.142100    0.557500    0.902000   -0.032580    0.256020   -0.145100
H    -1.121700    0.549300   -0.903100    0.037820   -0.254740   -0.140640
H     1.120300   -0.528900    0.944500   -0.011660    0.229240    0.111740
H     1.141300   -0.576500   -0.859500    0.009800   -0.222780    0.124580
H     0.921500    1.942200   -0.913100   -0.198440    0.332200    0.238120
H     0.950800    1.970700    0.891800    0.205100   -0.323040    0.239580
H     3.227800    0.872100    0.860100   -0.214840    0.012360    0.109960
H     3.209000    2.451500   -0.027100   -0.005420    0.001440    0.100000
H     3.198400    0.892300   -0.949300    0.221800   -0.008660    0.101540
20
12  Energy: -962.48043  Freq: 865.27492
C    -2.819200   -1.406100    0.006200    0.000120    0.000240    0.031060
C    -1.312200   -1.406100    0.006200    0.000040    0.000340    0.071540
C    -0.757000    0.002500    0.006200    0.000160    0.000000   -0.063120
C     0.756300   -0.001400    0.023500    0.000280   -0.000800   -0.065020
C     1.312600    1.406200   -0.007900    0.001260    0.001080    0.071760
C     2.819300    1.405000   -0.032300    0.000380    0.000300    0.031160
H    -3.213600   -0.894600    0.917500   -0.317920    0.003480   -0.128320
H    -3.207100   -2.453100   -0.006500    0.005740   -0.000200   -0.136780
H    -3.214100   -0.872400   -0.892200    0.312380   -0.005540   -0.129320
H    -0.934400   -1.956100   -0.896000   -0.262920    0.149360   -0.153100
H    -0.935100   -1.955900    0.909000    0.262440   -0.151240   -0.154320
H    -1.142100    0.557500    0.902000    0.251260   -0.095500    0.122840
H    -1.121700    0.549300   -0.903100   -0.254520    0.097320    0.115800
H     1.120300   -0.528900    0.944500   -0.257100    0.102280    0.114660
H     1.141300   -0.576500   -0.859500    0.249400   -0.097360    0.126160
H     0.921500    1.942200   -0.913100    0.259000   -0.154640   -0.155920
H     0.950800    1.970700    0.891800   -0.267640    0.146180   -0.151280
H     3.227800    0.872100    0.860100    0.307960   -0.007560   -0.133900
H     3.209000    2.451500   -0.027100    0.006920   -0.001900   -0.136200
H     3.198400    0.892300   -0.949300   -0.321940    0.001480   -0.122460
20
13  Energy: -962.48043  Freq: 954.65468
C    -2.819200   -1.406100    0.006200    0.000520   -0.000460   -0.052800
C    -1.312200   -1.406100    0.006200   -0.000320   -0.000140   -0.005180
C    -0.757000    0.002500    0.006200   -0.001080    0.000300    0.086880
C     0.756300   -0.001400    0.023500   -0.000120   -0.001460   -0.086280
C     1.312600    1.406200   -0.007900    0.000640    0.000480    0.005580
C     2.819300    1.405000   -0.032300    0.000720    0.000840    0.052220
H    -3.213600   -0.894600    0.917500    0.348420    0.000860    0.120480
H    -3.207100   -2.453100   -0.006500   -0.005880    0.000200    0.131780
H    -3.214100   -0.872400   -0.892200   -0.340280    0.001820    0.121420
H    -0.934400   -1.956100   -0.896000    0.265580    0.154080    0.014520
H    -0.935100   -1.955900    0.909000   -0.263580   -0.155240    0.013100
H    -1.142100    0.557500    0.902000   -0.011760    0.294240   -0.123720
H    -1.121700    0.549300   -0.903100    0.016380   -0.292200   -0.119260
H     1.120300   -0.528900    0.944500   -0.011300    0.293620    0.110200
H     1.141300   -0.576500   -0.859500    0.011160   -0.283140    0.126120
H     0.921500    1.942200   -0.913100    0.261500    0.149780   -0.021700
H     0.950800    1.970700    0.891800   -0.267400   -0.151320   -0.009840
H     3.227800    0.872100    0.860100    0.333460   -0.003440   -0.125320
H     3.209000    2.451500   -0.027100    0.007800   -0.001540   -0.129740
H     3.198400    0.892300   -0.949300   -0.348500   -0.002600   -0.113120
20
14  Energy: -962.48043  Freq: 990.2836
C    -2.819200   -1.406100    0.006200    0.031920    0.102100    0.000160
C    -1.312200   -1.406100    0.006200    0.008560    0.042160   -0.000100
C    -0.757000    0.002500    0.006200    0.044600   -0.092520    0.000520
C     0.756300   -0.001400    0.023500   -0.043480    0.093900   -0.001780
C     1.312600    1.406200   -0.007900   -0.008640   -0.042840    0.000300
C     2.819300    1.405000   -0.032300   -0.033320   -0.104000    0.002620
H    -3.213600   -0.894600    0.917500   -0.245880   -0.155580    0.007120
H    -3.207100   -2.453100   -0.006500    0.629640   -0.150040   -0.000120
H    -3.214100   -0.872400   -0.892200   -0.256820   -0.155360   -0.007480
H    -0.934400   -1.956100   -0.896000   -0.109780   -0.052980   -0.000400
H    -0.935100   -1.955900    0.909000   -0.115580   -0.054220    0.001860
H    -1.142100    0.557500    0.902000   -0.026200   -0.135500    0.010340
H    -1.121700    0.549300   -0.903100   -0.024780   -0.132200   -0.008740
H     1.120300   -0.528900    0.944500    0.030800    0.133800    0.004520
H     1.141300   -0.576500   -0.859500    0.025060    0.137380   -0.014600
H     0.921500    1.942200   -0.913100    0.117640    0.059020   -0.002780
H     0.950800    1.970700    0.891800    0.110820    0.050600   -0.000980
H     3.227800    0.872100    0.860100    0.270980    0.157300   -0.000280
H     3.209000    2.451500   -0.027100   -0.640780    0.153380    0.005960
H     3.198400    0.892300   -0.949300    0.239080    0.158880   -0.014920
20
15  Energy: -962.48043  Freq: 1013.80289
C    -2.819200   -1.406100    0.006200    0.055180    0.113920   -0.001980
C    -1.312200   -1.406100    0.006200    0.003080    0.026880    0.001900
C    -0.757000    0.002500    0.006200   -0.041760   -0.074120    0.000480
C     0.756300   -0.001400    0.023500   -0.042600   -0.072440    0.000220
C     1.312600    1.406200   -0.007900    0.002820    0.026100    0.001920
C     2.819300    1.405000   -0.032300    0.054680    0.111880   -0.004660
H    -3.213600   -0.894600    0.917500   -0.217660   -0.151380    0.012360
H    -3.207100   -2.453100   -0.006500    0.680060   -0.150300    0.003620
H    -3.214100   -0.872400   -0.892200   -0.252340   -0.151220   -0.005260
H    -0.934400   -1.956100   -0.896000   -0.084980   -0.044840   -0.000860
H    -0.935100   -1.955900    0.909000   -0.108660   -0.071340   -0.002520
H    -1.142100    0.557500    0.902000   -0.089760   -0.104140    0.003600
H    -1.121700    0.549300   -0.903100   -0.114420   -0.121600   -0.003760
H     1.120300   -0.528900    0.944500   -0.120140   -0.120060   -0.000720
H     1.141300   -0.576500   -0.859500   -0.082860   -0.100560    0.006140
H     0.921500    1.942200   -0.913100   -0.105480   -0.072380   -0.001300
H     0.950800    1.970700    0.891800   -0.084660   -0.042680    0.000000
H     3.227800    0.872100    0.860100   -0.253860   -0.147780    0.000840
H     3.209000    2.451500   -0.027100    0.667160   -0.148240   -0.004480
H     3.198400    0.892300   -0.949300   -0.206580   -0.149120    0.017740
20
16  Energy: -962.48043  Freq: 1029.85265
C    -2.819200   -1.406100    0.006200   -0.001700   -0.004060   -0.048560
C    -1.312200   -1.406100    0.006200   -0.000240   -0.000100    0.050880
C    -0.757000    0.002500    0.006200    0.001660    0.002140   -0.017240
C     0.756300   -0.001400    0.023500    0.001460    0.002960   -0.017200
C     1.312600    1.406200   -0.007900    0.000140   -0.000120    0.050660
C     2.819300    1.405000   -0.032300   -0.002460   -0.005620   -0.048540
H    -3.213600   -0.894600    0.917500    0.265380    0.006920    0.079820
H    -3.207100   -2.453100   -0.006500   -0.025640    0.004680    0.085180
H    -3.214100   -0.872400   -0.892200   -0.246020    0.004120    0.081220
H    -0.934400   -1.956100   -0.896000    0.182620    0.276340   -0.053660
H    -0.935100   -1.955900    0.909000   -0.175020   -0.274560   -0.056100
H    -1.142100    0.557500    0.902000    0.369740    0.200540    0.022740
H    -1.121700    0.549300   -0.903100   -0.362900   -0.191080    0.017460
H     1.120300   -0.528900    0.944500   -0.366820   -0.192500    0.021400
H     1.141300   -0.576500   -0.859500    0.365940    0.198640    0.018900
H     0.921500    1.942200   -0.913100   -0.179320   -0.275400   -0.047600
H     0.950800    1.970700    0.891800    0.187400    0.276600   -0.059940
H     3.227800    0.872100    0.860100   -0.242380    0.006540    0.085920
H     3.209000    2.451500   -0.027100   -0.033000    0.006900    0.086000
H     3.198400    0.892300   -0.949300    0.273600    0.009560    0.076080
20
17  Energy: -962.48043  Freq: 1181.42823
C    -2.819200   -1.406100    0.006200    0.002840   -0.000500    0.086600
C    -1.312200   -1.406100    0.006200   -0.002580    0.001700   -0.103100
C    -0.757000    0.002500    0.006200   -0.003260   -0.002020    0.103200
C     0.756300   -0.001400    0.023500   -0.000720   -0.006800   -0.102720
C     1.312600    1.406200   -0.007900   -0.001140    0.007380    0.102140
C     2.819300    1.405000   -0.032300    0.001600   -0.003640   -0.085820
H    -3.213600   -0.894600    0.917500   -0.306240   -0.000600   -0.068140
H    -3.207100   -2.453100   -0.006500    0.003760    0.000780   -0.068320
H    -3.214100   -0.872400   -0.892200    0.314520    0.002840   -0.069900
H    -0.934400   -1.956100   -0.896000    0.265980   -0.057580    0.067320
H    -0.935100   -1.955900    0.909000   -0.264700    0.069340    0.070260
H    -1.142100    0.557500    0.902000   -0.272880    0.060960   -0.074660
H    -1.121700    0.549300   -0.903100    0.282120   -0.056100   -0.066700
H     1.120300   -0.528900    0.944500   -0.274500    0.059920    0.065700
H     1.141300   -0.576500   -0.859500    0.276340   -0.056460    0.074660
H     0.921500    1.942200   -0.913100    0.256700   -0.060440   -0.070680
H     0.950800    1.970700    0.891800   -0.259700    0.072220   -0.065620
H     3.227800    0.872100    0.860100   -0.292760    0.002140    0.072480
H     3.209000    2.451500   -0.027100   -0.014240    0.002720    0.066460
H     3.198400    0.892300   -0.949300    0.324360    0.006500    0.063340
20
18  Energy: -962.48043  Freq: 1196.55723
C    -2.819200   -1.406100    0.006200   -0.001720    0.002340    0.002040
C    -1.312200   -1.406100    0.006200    0.001860   -0.003460   -0.081960
C    -0.757000    0.002500    0.006200   -0.005340    0.003160    0.072900
C     0.756300   -0.001400    0.023500    0.006900    0.001980   -0.073200
C     1.312600    1.406200   -0.007900    0.005460   -0.002520    0.071460
C     2.819300    1.405000   -0.032300   -0.004780    0.000180    0.010100
H    -3.213600   -0.894600    0.917500   -0.040600    0.000620   -0.022280
H    -3.207100   -2.453100   -0.006500    0.007660   -0.001300   -0.042360
H    -3.214100   -0.872400   -0.892200    0.024660   -0.006640   -0.022340
H    -0.934400   -1.956100   -0.896000   -0.262040   -0.363600    0.040240
H    -0.935100   -1.955900    0.909000    0.268420    0.357580    0.038940
H    -1.142100    0.557500    0.902000    0.235300    0.338560   -0.049580
H    -1.121700    0.549300   -0.903100   -0.261420   -0.344280   -0.049460
H     1.120300   -0.528900    0.944500    0.255580    0.347280    0.042100
H     1.141300   -0.576500   -0.859500   -0.235300   -0.326860    0.052460
H     0.921500    1.942200   -0.913100   -0.326380   -0.386100   -0.024020
H     0.950800    1.970700    0.891800    0.323700    0.366540   -0.042240
H     3.227800    0.872100    0.860100    0.000620    0.002920    0.015080
H     3.209000    2.451500   -0.027100   -0.003480   -0.000320    0.034300
H     3.198400    0.892300   -0.949300   -0.015140   -0.004380    0.013260
20
19  Energy: -962.48043  Freq: 1198.0806
C    -2.819200   -1.406100    0.006200    0.001540   -0.000880    0.097500
C    -1.312200   -1.406100    0.006200   -0.001620    0.001380   -0.091060
C    -0.757000    0.002500    0.006200   -0.001200   -0.001300    0.006320
C     0.756300   -0.001400    0.023500   -0.000600   -0.001900    0.016260
C     1.312600    1.406200   -0.007900   -0.003640   -0.000260   -0.100820
C     2.819300    1.405000   -0.032300    0.003300    0.000680    0.097620
H    -3.213600   -0.894600    0.917500   -0.329020    0.001760   -0.069080
H    -3.207100   -2.453100   -0.006500    0.000720    0.001240   -0.071960
H    -3.214100   -0.872400   -0.892200    0.334400    0.000460   -0.070420
H    -0.934400   -1.956100   -0.896000    0.435500    0.101000    0.046040
H    -0.935100   -1.955900    0.909000   -0.433360   -0.091800    0.047840
H    -1.142100    0.557500    0.902000    0.097260    0.091740   -0.014820
H    -1.121700    0.549300   -0.903100   -0.093820   -0.089180   -0.015480
H     1.120300   -0.528900    0.944500   -0.114760   -0.129600   -0.020040
H     1.141300   -0.576500   -0.859500    0.120120    0.127040   -0.023240
H     0.921500    1.942200   -0.913100   -0.397140   -0.045300    0.059620
H     0.950800    1.970700    0.891800    0.403660    0.057160    0.043440
H     3.227800    0.872100    0.860100    0.335020    0.001180   -0.077160
H     3.209000    2.451500   -0.027100    0.007360   -0.000180   -0.075360
H     3.198400    0.892300   -0.949300   -0.339200    0.001780   -0.067040
20
20  Energy: -962.48043  Freq: 1205.57871
C    -2.819200   -1.406100    0.006200   -0.138620    0.043360    0.007920
C    -1.312200   -1.406100    0.006200    0.133000   -0.120240   -0.000400
C    -0.757000    0.002500    0.006200    0.061620    0.123280   -0.009120
C     0.756300   -0.001400    0.023500    0.060980    0.127720   -0.002640
C     1.312600    1.406200   -0.007900    0.130540   -0.124800    0.006680
C     2.819300    1.405000   -0.032300   -0.136180    0.044780   -0.003500
H    -3.213600   -0.894600    0.917500   -0.330780   -0.086860   -0.021840
H    -3.207100   -2.453100   -0.006500    0.003820   -0.020760   -0.001820
H    -3.214100   -0.872400   -0.892200   -0.287220   -0.087580    0.013460
H    -0.934400   -1.956100   -0.896000    0.153720   -0.147320    0.048760
H    -0.935100   -1.955900    0.909000    0.027500   -0.229980   -0.047360
H    -1.142100    0.557500    0.902000   -0.121040   -0.013880   -0.014040
H    -1.121700    0.549300   -0.903100   -0.111640    0.028540    0.015940
H     1.120300   -0.528900    0.944500   -0.082380    0.034780    0.012720
H     1.141300   -0.576500   -0.859500   -0.141000   -0.004380   -0.018020
H     0.921500    1.942200   -0.913100    0.098700   -0.200280   -0.049660
H     0.950800    1.970700    0.891800    0.070420   -0.190940    0.047420
H     3.227800    0.872100    0.860100   -0.331140   -0.089900    0.026600
H     3.209000    2.451500   -0.027100    0.011840   -0.022760    0.008300
H     3.198400    0.892300   -0.949300   -0.287360   -0.090020   -0.007520
20
21  Energy: -962.48043  Freq: 1217.5079
C    -2.819200   -1.406100    0.006200   -0.087840    0.042100   -0.001940
C    -1.312200   -1.406100    0.006200    0.079620   -0.027080    0.006720
C    -0.757000    0.002500    0.006200   -0.122420    0.031520   -0.004360
C     0.756300   -0.001400    0.023500    0.121640   -0.034560   -0.003280
C     1.312600    1.406200   -0.007900   -0.079020    0.030160    0.001480
C     2.819300    1.405000   -0.032300    0.087660   -0.042860    0.000600
H    -3.213600   -0.894600    0.917500   -0.192240   -0.024840   -0.017560
H    -3.207100   -2.453100   -0.006500    0.023700   -0.001000    0.003960
H    -3.214100   -0.872400   -0.892200   -0.210860   -0.025340    0.022060
H    -0.934400   -1.956100   -0.896000    0.305200    0.127060    0.016780
H    -0.935100   -1.955900    0.909000    0.292160    0.088100   -0.023600
H    -1.142100    0.557500    0.902000   -0.367440   -0.114920   -0.031580
H    -1.121700    0.549300   -0.903100   -0.306680   -0.063740    0.025160
H     1.120300   -0.528900    0.944500    0.331740    0.093320   -0.025440
H     1.141300   -0.576500   -0.859500    0.340360    0.079480    0.031700
H     0.921500    1.942200   -0.913100   -0.312660   -0.113460    0.028220
H     0.950800    1.970700    0.891800   -0.280640   -0.091880   -0.014040
H     3.227800    0.872100    0.860100    0.211200    0.028140   -0.023100
H     3.209000    2.451500   -0.027100   -0.026620    0.001940    0.000380
H     3.198400    0.892300   -0.949300    0.196780    0.025700    0.016180
20
22  Energy: -962.48043  Freq: 1224.99779
C    -2.819200   -1.406100    0.006200   -0.011200    0.003700    0.016660
C    -1.312200   -1.406100    0.006200    0.010800   -0.006640   -0.085480
C    -0.757000    0.002500    0.006200    0.000460    0.005140    0.048520
C     0.756300   -0.001400    0.023500    0.002520    0.009920    0.101960
C     1.312600    1.406200   -0.007900   -0.006140   -0.006480   -0.057280
C     2.819300    1.405000   -0.032300    0.007100   -0.000340   -0.016080
H    -3.213600   -0.894600    0.917500   -0.096900    0.001060   -0.031040
H    -3.207100   -2.453100   -0.006500   -0.000740   -0.000060   -0.054040
H    -3.214100   -0.872400   -0.892200    0.046440   -0.012660   -0.027800
H    -0.934400   -1.956100   -0.896000   -0.132220   -0.287740    0.040040
H    -0.935100   -1.955900    0.909000    0.174960    0.280320    0.032160
H    -1.142100    0.557500    0.902000    0.425020    0.386220   -0.008660
H    -1.121700    0.549300   -0.903100   -0.436560   -0.383540   -0.012120
H     1.120300   -0.528900    0.944500   -0.137080   -0.292560   -0.024700
H     1.141300   -0.576500   -0.859500    0.153420    0.305140   -0.035320
H     0.921500    1.942200   -0.913100    0.301680    0.330820    0.021280
H     0.950800    1.970700    0.891800   -0.366940   -0.378660    0.043100
H     3.227800    0.872100    0.860100   -0.024340   -0.008900   -0.009880
H     3.209000    2.451500   -0.027100    0.010000   -0.002680   -0.026340
H     3.198400    0.892300   -0.949300    0.041000    0.000040   -0.005520
20
23  Energy: -962.48043  Freq: 1226.03978
C    -2.819200   -1.406100    0.006200    0.010460   -0.002220    0.049100
C    -1.312200   -1.406100    0.006200   -0.010100    0.003160   -0.017000
C    -0.757000    0.002500    0.006200   -0.004700   -0.002880   -0.110400
C     0.756300   -0.001400    0.023500   -0.001460   -0.004220    0.064880
C     1.312600    1.406200   -0.007900   -0.009460    0.007380    0.061180
C     2.819300    1.405000   -0.032300    0.010640   -0.003940   -0.050340
H    -3.213600   -0.894600    0.917500   -0.132220    0.004820   -0.024740
H    -3.207100   -2.453100   -0.006500    0.007440   -0.000280   -0.028660
H    -3.214100   -0.872400   -0.892200    0.170600    0.001820   -0.028980
H    -0.934400   -1.956100   -0.896000    0.340040    0.221640   -0.008120
H    -0.935100   -1.955900    0.909000   -0.375620   -0.222020   -0.003620
H    -1.142100    0.557500    0.902000    0.356960    0.021860    0.043080
H    -1.121700    0.549300   -0.903100   -0.349260   -0.012000    0.035220
H     1.120300   -0.528900    0.944500    0.542040    0.226040   -0.028140
H     1.141300   -0.576500   -0.859500   -0.510020   -0.220980   -0.024380
H     0.921500    1.942200   -0.913100    0.189360    0.030100   -0.014160
H     0.950800    1.970700    0.891800   -0.239880   -0.028360   -0.014740
H     3.227800    0.872100    0.860100   -0.138920    0.009260    0.038120
H     3.209000    2.451500   -0.027100    0.000220    0.000120    0.052100
H     3.198400    0.892300   -0.949300    0.194200    0.000080    0.037700
20
24  Energy: -962.48043  Freq: 1238.38799
C    -2.819200   -1.406100    0.006200   -0.007200    0.043120   -0.001060
C    -1.312200   -1.406100    0.006200    0.018300   -0.140880   -0.000100
C    -0.757000    0.002500    0.006200   -0.038400    0.131680   -0.000120
C     0.756300   -0.001400    0.023500    0.039120   -0.131220    0.004260
C     1.312600    1.406200   -0.007900   -0.012920    0.139720   -0.003980
C     2.819300    1.405000   -0.032300    0.001940   -0.041700    0.001360
H    -3.213600   -0.894600    0.917500   -0.119220   -0.078440    0.007040
H    -3.207100   -2.453100   -0.006500    0.181220   -0.046600   -0.000480
H    -3.214100   -0.872400   -0.892200   -0.131020   -0.078700   -0.006660
H    -0.934400   -1.956100   -0.896000   -0.118720   -0.302020    0.052600
H    -0.935100   -1.955900    0.909000   -0.104360   -0.289300   -0.051000
H    -1.142100    0.557500    0.902000    0.120020    0.279120   -0.042280
H    -1.121700    0.549300   -0.903100    0.105920    0.270360    0.044420
H     1.120300   -0.528900    0.944500   -0.118220   -0.279760   -0.036800
H     1.141300   -0.576500   -0.859500   -0.117440   -0.275220    0.049220
H     0.921500    1.942200   -0.913100    0.123440    0.298020    0.042800
H     0.950800    1.970700    0.891800    0.122400    0.290360   -0.055360
H     3.227800    0.872100    0.860100    0.122440    0.077040    0.004520
H     3.209000    2.451500   -0.027100   -0.183400    0.047380   -0.000260
H     3.198400    0.892300   -0.949300    0.106840    0.078940   -0.012160
20
25  Energy: -962.48043  Freq: 1261.2073
C    -2.819200   -1.406100    0.006200    0.080420   -0.013880   -0.001460
C    -1.312200   -1.406100    0.006200   -0.061900   -0.054560    0.001840
C    -0.757000    0.002500    0.006200    0.016980    0.103340    0.003020
C     0.756300   -0.001400    0.023500    0.034240    0.097740   -0.006300
C     1.312600    1.406200   -0.007900   -0.050540   -0.052300    0.000180
C     2.819300    1.405000   -0.032300    0.069220   -0.014540    0.000920
H    -3.213600   -0.894600    0.917500    0.133320   -0.028140    0.031140
H    -3.207100   -2.453100   -0.006500    0.086620   -0.026300    0.002040
H    -3.214100   -0.872400   -0.892200    0.124680   -0.025800   -0.028660
H    -0.934400   -1.956100   -0.896000   -0.464060   -0.322720    0.000300
H    -0.935100   -1.955900    0.909000   -0.452680   -0.318240    0.001140
H    -1.142100    0.557500    0.902000   -0.020060    0.148700   -0.043940
H    -1.121700    0.549300   -0.903100    0.030120    0.171520    0.040680
H     1.120300   -0.528900    0.944500    0.020440    0.156280    0.034200
H     1.141300   -0.576500   -0.859500    0.062440    0.163500   -0.036840
H     0.921500    1.942200   -0.913100   -0.450880   -0.318640    0.011620
H     0.950800    1.970700    0.891800   -0.417880   -0.304620    0.014460
H     3.227800    0.872100    0.860100    0.119580   -0.026400   -0.029840
H     3.209000    2.451500   -0.027100    0.067620   -0.023280   -0.000380
H     3.198400    0.892300   -0.949300    0.106920   -0.029960    0.025580
20
26  Energy: -962.48043  Freq: 1262.68786
C    -2.819200   -1.406100    0.006200    0.102280   -0.006980    0.000400
C    -1.312200   -1.406100    0.006200   -0.103520    0.014960   -0.001420
C    -0.757000    0.002500    0.006200   -0.141540    0.020020   -0.001120
C     0.756300   -0.001400    0.023500    0.139840   -0.029120    0.007000
C     1.312600    1.406200   -0.007900    0.109580   -0.010880   -0.005020
C     2.819300    1.405000   -0.032300   -0.110760    0.009100    0.000820
H    -3.213600   -0.894600    0.917500    0.176120    0.024660    0.022300
H    -3.207100   -2.453100   -0.006500    0.127760   -0.018620   -0.001640
H    -3.214100   -0.872400   -0.892200    0.179720    0.025240   -0.022760
H    -0.934400   -1.956100   -0.896000   -0.217920   -0.016360   -0.035520
H    -0.935100   -1.955900    0.909000   -0.214920   -0.009380    0.035840
H    -1.142100    0.557500    0.902000   -0.320620   -0.051300   -0.043940
H    -1.121700    0.549300   -0.903100   -0.344180   -0.068380    0.037660
H     1.120300   -0.528900    0.944500    0.313300    0.020540   -0.044080
H     1.141300   -0.576500   -0.859500    0.340720    0.062720    0.044540
H     0.921500    1.942200   -0.913100    0.286660    0.066120   -0.040160
H     0.950800    1.970700    0.891800    0.246620    0.024080    0.034320
H     3.227800    0.872100    0.860100   -0.196600   -0.024260    0.028260
H     3.209000    2.451500   -0.027100   -0.136000    0.021460    0.000780
H     3.198400    0.892300   -0.949300   -0.191480   -0.021560   -0.023660
20
27  Energy: -962.48043  Freq: 1312.13318
C    -2.819200   -1.406100    0.006200    0.001500    0.033920   -0.000440
C    -1.312200   -1.406100    0.006200   -0.030140   -0.076920    0.001580
C    -0.757000    0.002500    0.006200   -0.079800   -0.013820   -0.001720
C     0.756300   -0.001400    0.023500   -0.079220   -0.013980   -0.000380
C     1.312600    1.406200   -0.007900   -0.030640   -0.077280    0.002480
C     2.819300    1.405000   -0.032300    0.001800    0.033940   -0.000440
H    -3.213600   -0.894600    0.917500   -0.052740   -0.017780    0.000840
H    -3.207100   -2.453100   -0.006500    0.149400   -0.030780   -0.000560
H    -3.214100   -0.872400   -0.892200   -0.059120   -0.018580   -0.000300
H    -0.934400   -1.956100   -0.896000    0.202060   -0.012740    0.055660
H    -0.935100   -1.955900    0.909000    0.202800   -0.018580   -0.056620
H    -1.142100    0.557500    0.902000    0.418380    0.383800   -0.032680
H    -1.121700    0.549300   -0.903100    0.425920    0.394220    0.039600
H     1.120300   -0.528900    0.944500    0.422860    0.386580    0.029440
H     1.141300   -0.576500   -0.859500    0.429000    0.388380   -0.039700
H     0.921500    1.942200   -0.913100    0.198600   -0.015860   -0.056900
H     0.950800    1.970700    0.891800    0.203800   -0.009440    0.050640
H     3.227800    0.872100    0.860100   -0.058360   -0.019800   -0.000300
H     3.209000    2.451500   -0.027100    0.149080   -0.030920   -0.004040
H     3.198400    0.892300   -0.949300   -0.051580   -0.018320    0.002340
20
28  Energy: -962.48043  Freq: 1367.31718
C    -2.819200   -1.406100    0.006200   -0.030640   -0.024840   -0.000020
C    -1.312200   -1.406100    0.006200    0.124180    0.065300   -0.000600
C    -0.757000    0.002500    0.006200    0.088480    0.042720    0.001000
C     0.756300   -0.001400    0.023500   -0.088920   -0.043240   -0.001240
C     1.312600    1.406200   -0.007900   -0.122520   -0.065920    0.004020
C     2.819300    1.405000   -0.032300    0.030100    0.024640   -0.000660
H    -3.213600   -0.894600    0.917500   -0.052460   -0.060340    0.007700
H    -3.207100   -2.453100   -0.006500   -0.251300    0.061280    0.002700
H    -3.214100   -0.872400   -0.892200   -0.048500   -0.057960   -0.008980
H    -0.934400   -1.956100   -0.896000   -0.326080   -0.192580   -0.022840
H    -0.935100   -1.955900    0.909000   -0.325140   -0.188320    0.023720
H    -1.142100    0.557500    0.902000   -0.292060   -0.049360   -0.087180
H    -1.121700    0.549300   -0.903100   -0.299360   -0.053600    0.080680
H     1.120300   -0.528900    0.944500    0.298900    0.051900   -0.081900
H     1.141300   -0.576500   -0.859500    0.297100    0.051880    0.086560
H     0.921500    1.942200   -0.913100    0.316280    0.197360   -0.022120
H     0.950800    1.970700    0.891800    0.313360    0.200840    0.003920
H     3.227800    0.872100    0.860100    0.049600    0.055400    0.006060
H     3.209000    2.451500   -0.027100    0.252740   -0.062480   -0.010680
H     3.198400    0.892300   -0.949300    0.058900    0.061940   -0.007360
20
29  Energy: -962.48043  Freq: 1393.5543
C    -2.819200   -1.406100    0.006200    0.000280   -0.014880   -0.128400
C    -1.312200   -1.406100    0.006200    0.002520    0.000980   -0.005060
C    -0.757000    0.002500    0.006200   -0.000020   -0.000600    0.001020
C     0.756300   -0.001400    0.023500    0.000140   -0.000040    0.001540
C     1.312600    1.406200   -0.007900   -0.000440   -0.000220   -0.000320
C     2.819300    1.405000   -0.032300    0.000160    0.000080    0.001660
H    -3.213600   -0.894600    0.917500   -0.444560   -0.547140    0.059760
H    -3.207100   -2.453100   -0.006500    0.052520   -0.041580    1.284680
H    -3.214100   -0.872400   -0.892200    0.375260    0.768200    0.242880
H    -0.934400   -1.956100   -0.896000   -0.025960   -0.022060   -0.008800
H    -0.935100   -1.955900    0.909000    0.013560    0.002680   -0.013440
H    -1.142100    0.557500    0.902000    0.018640    0.023380   -0.006660
H    -1.121700    0.549300   -0.903100   -0.023940   -0.010000    0.003040
H     1.120300   -0.528900    0.944500    0.002180   -0.001460   -0.000100
H     1.141300   -0.576500   -0.859500   -0.001340    0.001280    0.000000
H     0.921500    1.942200   -0.913100    0.002300    0.002200    0.000160
H     0.950800    1.970700    0.891800   -0.000180   -0.000720    0.000300
H     3.227800    0.872100    0.860100   -0.004900   -0.007620   -0.001560
H     3.209000    2.451500   -0.027100    0.000160    0.000120   -0.014820
H     3.198400    0.892300   -0.949300    0.004740    0.007580   -0.001540
20
30  Energy: -962.48043  Freq: 1394.38323
C    -2.819200   -1.406100    0.006200   -0.000120   -0.000160   -0.001480
C    -1.312200   -1.406100    0.006200   -0.000020    0.000100   -0.000380
C    -0.757000    0.002500    0.006200    0.000100   -0.000760    0.001580
C     0.756300   -0.001400    0.023500   -0.000500    0.000900    0.001220
C     1.312600    1.406200   -0.007900    0.001420   -0.002140   -0.004200
C     2.819300    1.405000   -0.032300   -0.001640   -0.010200   -0.129760
H    -3.213600   -0.894600    0.917500   -0.004500   -0.006240    0.000920
H    -3.207100   -2.453100   -0.006500    0.001080   -0.000660    0.014560
H    -3.214100   -0.872400   -0.892200    0.004960    0.008860    0.002460
H    -0.934400   -1.956100   -0.896000   -0.001320   -0.001700    0.000220
H    -0.935100   -1.955900    0.909000    0.001720    0.001720    0.000020
H    -1.142100    0.557500    0.902000   -0.002100    0.005080   -0.002720
H    -1.121700    0.549300   -0.903100    0.000680    0.001660    0.002480
H     1.120300   -0.528900    0.944500   -0.018200   -0.016380   -0.002760
H     1.141300   -0.576500   -0.859500    0.023700    0.016340    0.000020
H     0.921500    1.942200   -0.913100    0.015620    0.017840   -0.004420
H     0.950800    1.970700    0.891800   -0.027000   -0.006540   -0.017760
H     3.227800    0.872100    0.860100    0.387080    0.739400    0.213020
H     3.209000    2.451500   -0.027100    0.059320   -0.033220    1.288680
H     3.198400    0.892300   -0.949300   -0.432020   -0.579700    0.090340
20
31  Energy: -962.48043  Freq: 1395.39861
C    -2.819200   -1.406100    0.006200   -0.001580    0.010580   -0.001400
C    -1.312200   -1.406100    0.006200    0.004260    0.002780   -0.000040
C    -0.757000    0.002500    0.006200   -0.001380    0.001120    0.000240
C     0.756300   -0.001400    0.023500   -0.007040    0.007340   -0.000580
C     1.312600    1.406200   -0.007900   -0.018020   -0.008360    0.000140
C     2.819300    1.405000   -0.032300   -0.002100    0.123100   -0.009340
H    -3.213600   -0.894600    0.917500    0.015860   -0.087520    0.057960
H    -3.207100   -2.453100   -0.006500   -0.045480    0.020420    0.015360
H    -3.214100   -0.872400   -0.892200    0.025300   -0.070720   -0.056440
H    -0.934400   -1.956100   -0.896000   -0.006920   -0.003400   -0.000580
H    -0.935100   -1.955900    0.909000   -0.006280   -0.002860    0.000460
H    -1.142100    0.557500    0.902000    0.006200   -0.008140    0.009080
H    -1.121700    0.549300   -0.903100    0.006920   -0.008880   -0.009080
H     1.120300   -0.528900    0.944500    0.042420   -0.070680   -0.058700
H     1.141300   -0.576500   -0.859500    0.043940   -0.066260    0.063000
H     0.921500    1.942200   -0.913100    0.052920    0.067660    0.010300
H     0.950800    1.970700    0.891800    0.055740    0.068840   -0.015040
H     3.227800    0.872100    0.860100    0.272720   -0.768260   -0.617140
H     3.209000    2.451500   -0.027100   -0.382240    0.193620    0.115380
H     3.198400    0.892300   -0.949300    0.227260   -0.891140    0.616320
20
32  Energy: -962.48043  Freq: 1395.8758
C    -2.819200   -1.406100    0.006200   -0.001440    0.123160   -0.014100
C    -1.312200   -1.406100    0.006200   -0.019840   -0.007200   -0.000040
C    -0.757000    0.002500    0.006200   -0.007620    0.006880    0.000100
C     0.756300   -0.001400    0.023500    0.000400   -0.000500    0.000340
C     1.312600    1.406200   -0.007900    0.008160    0.004720   -0.000220
C     2.819300    1.405000   -0.032300   -0.001260   -0.012580    0.000760
H    -3.213600   -0.894600    0.917500    0.203760   -0.910200    0.620980
H    -3.207100   -2.453100   -0.006500   -0.382180    0.192160    0.151960
H    -3.214100   -0.872400   -0.892200    0.293860   -0.742680   -0.606080
H    -0.934400   -1.956100   -0.896000    0.060660    0.057120   -0.003300
H    -0.935100   -1.955900    0.909000    0.064720    0.058520    0.001180
H    -1.142100    0.557500    0.902000    0.044540   -0.065120    0.060620
H    -1.121700    0.549300   -0.903100    0.041380   -0.068960   -0.059080
H     1.120300   -0.528900    0.944500   -0.002120    0.005400    0.003460
H     1.141300   -0.576500   -0.859500   -0.002560    0.005980   -0.003840
H     0.921500    1.942200   -0.913100   -0.017280   -0.016540   -0.001400
H     0.950800    1.970700    0.891800   -0.017300   -0.017160    0.002940
H     3.227800    0.872100    0.860100   -0.029060    0.070500    0.058460
H     3.209000    2.451500   -0.027100    0.024740   -0.015220   -0.010460
H     3.198400    0.892300   -0.949300   -0.025480    0.081800   -0.058660
20
33  Energy: -962.48043  Freq: 1405.485
C    -2.819200   -1.406100    0.006200    0.010300   -0.005420    0.000380
C    -1.312200   -1.406100    0.006200   -0.037900    0.018600   -0.000040
C    -0.757000    0.002500    0.006200   -0.032580    0.071260   -0.000280
C     0.756300   -0.001400    0.023500   -0.041340    0.074080   -0.003280
C     1.312600    1.406200   -0.007900   -0.040020    0.029340    0.000380
C     2.819300    1.405000   -0.032300    0.009680   -0.006340    0.000020
H    -3.213600   -0.894600    0.917500    0.005460    0.042780   -0.024580
H    -3.207100   -2.453100   -0.006500    0.031180   -0.011260   -0.003700
H    -3.214100   -0.872400   -0.892200    0.003600    0.038580    0.024840
H    -0.934400   -1.956100   -0.896000    0.106380   -0.192680    0.177160
H    -0.935100   -1.955900    0.909000    0.105720   -0.191700   -0.176020
H    -1.142100    0.557500    0.902000    0.237520   -0.344180    0.346940
H    -1.121700    0.549300   -0.903100    0.252720   -0.346200   -0.340240
H     1.120300   -0.528900    0.944500    0.267760   -0.385360   -0.360340
H     1.141300   -0.576500   -0.859500    0.260960   -0.367180    0.386820
H     0.921500    1.942200   -0.913100    0.118660   -0.243800   -0.214700
H     0.950800    1.970700    0.891800    0.129740   -0.234380    0.218540
H     3.227800    0.872100    0.860100    0.011960    0.041080    0.022560
H     3.209000    2.451500   -0.027100    0.029280   -0.011100   -0.001040
H     3.198400    0.892300   -0.949300    0.010320    0.042260   -0.022400
20
34  Energy: -962.48043  Freq: 1407.02466
C    -2.819200   -1.406100    0.006200   -0.007000    0.001120   -0.000220
C    -1.312200   -1.406100    0.006200    0.021900    0.009000    0.000120
C    -0.757000    0.002500    0.006200    0.037220   -0.059160    0.000060
C     0.756300   -0.001400    0.023500   -0.014740   -0.039900    0.001620
C     1.312600    1.406200   -0.007900   -0.031300    0.157360   -0.002660
C     2.819300    1.405000   -0.032300   -0.001520   -0.013460   -0.000740
H    -3.213600   -0.894600    0.917500   -0.007260   -0.028140    0.014520
H    -3.207100   -2.453100   -0.006500   -0.042680    0.013880    0.002080
H    -3.214100   -0.872400   -0.892200   -0.005920   -0.026160   -0.015120
H    -0.934400   -1.956100   -0.896000   -0.019720    0.045840   -0.039680
H    -0.935100   -1.955900    0.909000   -0.019840    0.045720    0.039780
H    -1.142100    0.557500    0.902000   -0.171700    0.263040   -0.264420
H    -1.121700    0.549300   -0.903100   -0.181380    0.266420    0.259120
H     1.120300   -0.528900    0.944500   -0.097160    0.012180    0.052080
H     1.141300   -0.576500   -0.859500   -0.102740    0.004900   -0.053320
H     0.921500    1.942200   -0.913100    0.294580   -0.638000   -0.560040
H     0.950800    1.970700    0.891800    0.313220   -0.626060    0.573420
H     3.227800    0.872100    0.860100    0.051820   -0.003260   -0.024460
H     3.209000    2.451500   -0.027100   -0.104780    0.031340    0.013740
H     3.198400    0.892300   -0.949300    0.039040   -0.016720    0.023960
20
35  Energy: -962.48043  Freq: 1407.91409
C    -2.819200   -1.406100    0.006200   -0.002560    0.016320   -0.000680
C    -1.312200   -1.406100    0.006200    0.037940   -0.157680    0.000840
C    -0.757000    0.002500    0.006200    0.014440    0.020520    0.000460
C     0.756300   -0.001400    0.023500   -0.037640    0.062500   -0.002520
C     1.312600    1.406200   -0.007900   -0.007400   -0.012220    0.000480
C     2.819300    1.405000   -0.032300    0.006320   -0.002020    0.000400
H    -3.213600   -0.894600    0.917500   -0.036080   -0.006340   -0.009500
H    -3.207100   -2.453100   -0.006500    0.100540   -0.028920    0.002680
H    -3.214100   -0.872400   -0.892200   -0.038600   -0.004580    0.010380
H    -0.934400   -1.956100   -0.896000   -0.312160    0.655480   -0.586880
H    -0.935100   -1.955900    0.909000   -0.309160    0.649960    0.582820
H    -1.142100    0.557500    0.902000    0.076920    0.071580   -0.011020
H    -1.121700    0.549300   -0.903100    0.078840    0.069180    0.009860
H     1.120300   -0.528900    0.944500    0.178300   -0.282320   -0.259880
H     1.141300   -0.576500   -0.859500    0.173280   -0.268420    0.278560
H     0.921500    1.942200   -0.913100   -0.027080   -0.017380    0.001720
H     0.950800    1.970700    0.891800   -0.024000   -0.013000   -0.001840
H     3.227800    0.872100    0.860100   -0.010220    0.021620    0.020340
H     3.209000    2.451500   -0.027100    0.024700   -0.008400   -0.005040
H     3.198400    0.892300   -0.949300   -0.007580    0.026580   -0.020040
20
36  Energy: -962.48043  Freq: 1410.61873
C    -2.819200   -1.406100    0.006200    0.007880   -0.003060    0.000040
C    -1.312200   -1.406100    0.006200    0.044400   -0.035520   -0.000020
C    -0.757000    0.002500    0.006200   -0.051800    0.095460   -0.001020
C     0.756300   -0.001400    0.023500    0.046220   -0.087820    0.003160
C     1.312600    1.406200   -0.007900   -0.039240    0.025160   -0.000300
C     2.819300    1.405000   -0.032300   -0.008980    0.003880   -0.000940
H    -3.213600   -0.894600    0.917500   -0.080320    0.013140   -0.046120
H    -3.207100   -2.453100   -0.006500   -0.039200    0.013440   -0.001360
H    -3.214100   -0.872400   -0.892200   -0.082020    0.010500    0.046380
H    -0.934400   -1.956100   -0.896000   -0.199240    0.117360   -0.173340
H    -0.935100   -1.955900    0.909000   -0.199440    0.115080    0.171500
H    -1.142100    0.557500    0.902000    0.211340   -0.397960    0.376420
H    -1.121700    0.549300   -0.903100    0.214800   -0.406400   -0.368940
H     1.120300   -0.528900    0.944500   -0.183040    0.385340    0.327760
H     1.141300   -0.576500   -0.859500   -0.172000    0.367860   -0.349700
H     0.921500    1.942200   -0.913100    0.170480   -0.078760   -0.134480
H     0.950800    1.970700    0.891800    0.171120   -0.080880    0.133240
H     3.227800    0.872100    0.860100    0.081960   -0.004200   -0.045100
H     3.209000    2.451500   -0.027100    0.047920   -0.016480    0.008860
H     3.198400    0.892300   -0.949300    0.075940   -0.015480    0.043680
20
37  Energy: -962.48043  Freq: 1431.19
C    -2.819200   -1.406100    0.006200    0.049940   -0.011760    0.000220
C    -1.312200   -1.406100    0.006200    0.103640    0.070320    0.000140
C    -0.757000    0.002500    0.006200   -0.065220   -0.048520   -0.000700
C     0.756300   -0.001400    0.023500   -0.061800   -0.046820    0.001360
C     1.312600    1.406200   -0.007900    0.099180    0.064100   -0.002460
C     2.819300    1.405000   -0.032300    0.065320   -0.010380   -0.000800
H    -3.213600   -0.894600    0.917500   -0.285040   -0.073800   -0.097680
H    -3.207100   -2.453100   -0.006500   -0.387500    0.144720    0.000240
H    -3.214100   -0.872400   -0.892200   -0.284820   -0.077680    0.095440
H    -0.934400   -1.956100   -0.896000   -0.204780   -0.085580   -0.037700
H    -0.935100   -1.955900    0.909000   -0.205560   -0.086980    0.037200
H    -1.142100    0.557500    0.902000    0.152500    0.030420    0.049160
H    -1.121700    0.549300   -0.903100    0.152900    0.029960   -0.045880
H     1.120300   -0.528900    0.944500    0.149320    0.028700   -0.044000
H     1.141300   -0.576500   -0.859500    0.147480    0.034260    0.044800
H     0.921500    1.942200   -0.913100   -0.207540   -0.067720    0.055660
H     0.950800    1.970700    0.891800   -0.206500   -0.066580   -0.047080
H     3.227800    0.872100    0.860100   -0.330200   -0.089980    0.117040
H     3.209000    2.451500   -0.027100   -0.431120    0.165400    0.008560
H     3.198400    0.892300   -0.949300   -0.335940   -0.087000   -0.108700
20
38  Energy: -962.48043  Freq: 1438.19311
C    -2.819200   -1.406100    0.006200    0.173560    0.007440   -0.000080
C    -1.312200   -1.406100    0.006200   -0.070060   -0.013960    0.000100
C    -0.757000    0.002500    0.006200    0.016580   -0.004620    0.000160
C     0.756300   -0.001400    0.023500   -0.013320    0.006540    0.000000
C     1.312600    1.406200   -0.007900    0.058000    0.008620   -0.001260
C     2.819300    1.405000   -0.032300   -0.140460   -0.005660    0.002340
H    -3.213600   -0.894600    0.917500   -0.490040   -0.125000   -0.179140
H    -3.207100   -2.453100   -0.006500   -0.480780    0.217620    0.002940
H    -3.214100   -0.872400   -0.892200   -0.490920   -0.129680    0.176240
H    -0.934400   -1.956100   -0.896000    0.065940    0.032400    0.015340
H    -0.935100   -1.955900    0.909000    0.066500    0.031900   -0.015440
H    -1.142100    0.557500    0.902000   -0.034300    0.023600   -0.036280
H    -1.121700    0.549300   -0.903100   -0.034120    0.025060    0.035580
H     1.120300   -0.528900    0.944500    0.024580   -0.024740   -0.030040
H     1.141300   -0.576500   -0.859500    0.025980   -0.020500    0.031460
H     0.921500    1.942200   -0.913100   -0.058900   -0.018600    0.021460
H     0.950800    1.970700    0.891800   -0.059320   -0.020500   -0.018380
H     3.227800    0.872100    0.860100    0.391920    0.104220   -0.147820
H     3.209000    2.451500   -0.027100    0.388180   -0.176420   -0.008320
H     3.198400    0.892300   -0.949300    0.395280    0.100300    0.137220
20
39  Energy: -962.48043  Freq: 1441.85359
C    -2.819200   -1.406100    0.006200   -0.125920   -0.014780    0.000120
C    -1.312200   -1.406100    0.006200    0.134420    0.069060    0.000040
C    -0.757000    0.002500    0.006200   -0.064320   -0.049680   -0.000560
C     0.756300   -0.001400    0.023500   -0.053960   -0.038040    0.001340
C     1.312600    1.406200   -0.007900    0.143280    0.062280   -0.003440
C     2.819300    1.405000   -0.032300   -0.154160   -0.014900    0.002800
H    -3.213600   -0.894600    0.917500    0.261960    0.064380    0.100920
H    -3.207100   -2.453100   -0.006500    0.178520   -0.101040   -0.001960
H    -3.214100   -0.872400   -0.892200    0.263300    0.066500   -0.099840
H    -0.934400   -1.956100   -0.896000   -0.182020   -0.090480   -0.028160
H    -0.935100   -1.955900    0.909000   -0.182640   -0.090620    0.028060
H    -1.142100    0.557500    0.902000    0.141400    0.037560    0.039800
H    -1.121700    0.549300   -0.903100    0.140520    0.036420   -0.036780
H     1.120300   -0.528900    0.944500    0.129640    0.012740   -0.047420
H     1.141300   -0.576500   -0.859500    0.130100    0.020300    0.048480
H     0.921500    1.942200   -0.913100   -0.192560   -0.077960    0.047760
H     0.950800    1.970700    0.891800   -0.192260   -0.079920   -0.038200
H     3.227800    0.872100    0.860100    0.338860    0.089180   -0.132200
H     3.209000    2.451500   -0.027100    0.263160   -0.138960   -0.006580
H     3.198400    0.892300   -0.949300    0.339820    0.086060    0.122420
20
40  Energy: -962.48043  Freq: 1453.66208
C    -2.819200   -1.406100    0.006200   -0.000020    0.005560   -0.000220
C    -1.312200   -1.406100    0.006200   -0.105840   -0.084520   -0.000240
C    -0.757000    0.002500    0.006200    0.189020    0.130660    0.000880
C     0.756300   -0.001400    0.023500   -0.193980   -0.133660    0.002200
C     1.312600    1.406200   -0.007900    0.119480    0.086360   -0.003240
C     2.819300    1.405000   -0.032300   -0.011140   -0.006040    0.000040
H    -3.213600   -0.894600    0.917500    0.080980    0.041520    0.014400
H    -3.207100   -2.453100   -0.006500    0.179280   -0.065980   -0.000640
H    -3.214100   -0.872400   -0.892200    0.079080    0.041780   -0.013100
H    -0.934400   -1.956100   -0.896000    0.172340    0.067100    0.031800
H    -0.935100   -1.955900    0.909000    0.175360    0.069380   -0.031880
H    -1.142100    0.557500    0.902000   -0.248660   -0.205400    0.023320
H    -1.121700    0.549300   -0.903100   -0.254140   -0.206940   -0.026260
H     1.120300   -0.528900    0.944500    0.259900    0.207380    0.019960
H     1.141300   -0.576500   -0.859500    0.266020    0.213240   -0.024960
H     0.921500    1.942200   -0.913100   -0.195940   -0.064100    0.050440
H     0.950800    1.970700    0.891800   -0.194320   -0.062920   -0.042360
H     3.227800    0.872100    0.860100   -0.059760   -0.035500    0.006440
H     3.209000    2.451500   -0.027100   -0.165300    0.058360    0.005700
H     3.198400    0.892300   -0.949300   -0.065240   -0.038500   -0.005900
20
41  Energy: -962.48043  Freq: 3001.30644
C    -2.819200   -1.406100    0.006200    0.000020    0.000020    0.007720
C    -1.312200   -1.406100    0.006200    0.000060   -0.000040   -0.044320
C    -0.757000    0.002500    0.006200   -0.000740    0.000180    0.062160
C     0.756300   -0.001400    0.023500    0.000660   -0.001500   -0.062760
C     1.312600    1.406200   -0.007900    0.000800    0.000640    0.043300
C     2.819300    1.405000   -0.032300   -0.000120   -0.000140   -0.007400
H    -3.213600   -0.894600    0.917500    0.026420   -0.035540   -0.059340
H    -3.207100   -2.453100   -0.006500   -0.000380   -0.001120    0.004320
H    -3.214100   -0.872400   -0.892200   -0.026080    0.036560   -0.057480
H    -0.934400   -1.956100   -0.896000   -0.133740    0.192900    0.295080
H    -0.935100   -1.955900    0.909000    0.132800   -0.192180    0.293720
H    -1.142100    0.557500    0.902000    0.189100   -0.273860   -0.411080
H    -1.121700    0.549300   -0.903100   -0.180420    0.270340   -0.418500
H     1.120300   -0.528900    0.944500    0.182940   -0.265720    0.430820
H     1.141300   -0.576500   -0.859500   -0.190880    0.285400    0.407480
H     0.921500    1.942200   -0.913100   -0.135020    0.184440   -0.289780
H     0.950800    1.970700    0.891800    0.125660   -0.192800   -0.287080
H     3.227800    0.872100    0.860100    0.025500   -0.034560    0.053960
H     3.209000    2.451500   -0.027100    0.000560    0.001940   -0.004100
H     3.198400    0.892300   -0.949300   -0.024460    0.034240    0.057500
20
42  Energy: -962.48043  Freq: 3010.72208
C    -2.819200   -1.406100    0.006200   -0.000020   -0.000020   -0.014240
C    -1.312200   -1.406100    0.006200   -0.000080    0.000080    0.067900
C    -0.757000    0.002500    0.006200    0.000320   -0.000100   -0.035320
C     0.756300   -0.001400    0.023500    0.000400   -0.000880   -0.037280
C     1.312600    1.406200   -0.007900    0.001200    0.000900    0.066020
C     2.819300    1.405000   -0.032300   -0.000220   -0.000200   -0.013400
H    -3.213600   -0.894600    0.917500   -0.047200    0.064000    0.106400
H    -3.207100   -2.453100   -0.006500    0.000700    0.002200   -0.008000
H    -3.214100   -0.872400   -0.892200    0.046580   -0.065940    0.103340
H    -0.934400   -1.956100   -0.896000    0.199720   -0.289580   -0.440760
H    -0.935100   -1.955900    0.909000   -0.198600    0.288680   -0.439260
H    -1.142100    0.557500    0.902000   -0.107260    0.149520    0.226300
H    -1.121700    0.549300   -0.903100    0.102940   -0.148740    0.232360
H     1.120300   -0.528900    0.944500    0.108700   -0.152460    0.249220
H     1.141300   -0.576500   -0.859500   -0.113020    0.163840    0.235440
H     0.921500    1.942200   -0.913100   -0.201120    0.275680   -0.431480
H     0.950800    1.970700    0.891800    0.186060   -0.287220   -0.425220
H     3.227800    0.872100    0.860100    0.045020   -0.061600    0.095900
H     3.209000    2.451500   -0.027100    0.001040    0.003400   -0.007440
H     3.198400    0.892300   -0.949300   -0.043060    0.060920    0.101960
20
43  Energy: -962.48043  Freq: 3024.09532
C    -2.819200   -1.406100    0.006200    0.000000    0.000040    0.017420
C    -1.312200   -1.406100    0.006200    0.000020   -0.000060   -0.059780
C    -0.757000    0.002500    0.006200    0.000520   -0.000220   -0.045860
C     0.756300   -0.001400    0.023500   -0.000480    0.001160    0.044400
C     1.312600    1.406200   -0.007900    0.001180    0.000740    0.062220
C     2.819300    1.405000   -0.032300   -0.000240   -0.000340   -0.017340
H    -3.213600   -0.894600    0.917500    0.055620   -0.075760   -0.125160
H    -3.207100   -2.453100   -0.006500   -0.000920   -0.002680    0.009620
H    -3.214100   -0.872400   -0.892200   -0.054720    0.077860   -0.121180
H    -0.934400   -1.956100   -0.896000   -0.167980    0.248760    0.373600
H    -0.935100   -1.955900    0.909000    0.167360   -0.248120    0.372860
H    -1.142100    0.557500    0.902000   -0.129300    0.194380    0.285680
H    -1.121700    0.549300   -0.903100    0.122500   -0.191200    0.289300
H     1.120300   -0.528900    0.944500   -0.118220    0.179580   -0.283980
H     1.141300   -0.576500   -0.859500    0.125120   -0.194440   -0.272040
H     0.921500    1.942200   -0.913100   -0.182060    0.254480   -0.393540
H     0.950800    1.970700    0.891800    0.166840   -0.263080   -0.384100
H     3.227800    0.872100    0.860100    0.055860   -0.076940    0.118900
H     3.209000    2.451500   -0.027100    0.001680    0.005080   -0.009520
H     3.198400    0.892300   -0.949300   -0.053840    0.076460    0.127200
20
44  Energy: -962.48043  Freq: 3036.7558
C    -2.819200   -1.406100    0.006200    0.000000    0.000180    0.015900
C    -1.312200   -1.406100    0.006200    0.000100   -0.000020   -0.035080
C    -0.757000    0.002500    0.006200    0.000640   -0.000100   -0.073160
C     0.756300   -0.001400    0.023500    0.000960   -0.002000   -0.072300
C     1.312600    1.406200   -0.007900   -0.000780   -0.000300   -0.036100
C     2.819300    1.405000   -0.032300    0.000220    0.000560    0.015340
H    -3.213600   -0.894600    0.917500    0.049720   -0.067180   -0.110800
H    -3.207100   -2.453100   -0.006500   -0.001400   -0.003740    0.008600
H    -3.214100   -0.872400   -0.892200   -0.048500    0.068620   -0.106280
H    -0.934400   -1.956100   -0.896000   -0.093560    0.144080    0.212220
H    -0.935100   -1.955900    0.909000    0.092980   -0.143140    0.210920
H    -1.142100    0.557500    0.902000   -0.206000    0.294140    0.435640
H    -1.121700    0.549300   -0.903100    0.198700   -0.293920    0.449700
H     1.120300   -0.528900    0.944500    0.194120   -0.278320    0.444800
H     1.141300   -0.576500   -0.859500   -0.206280    0.304380    0.430020
H     0.921500    1.942200   -0.913100    0.101160   -0.146760    0.222920
H     0.950800    1.970700    0.891800   -0.090960    0.149060    0.213140
H     3.227800    0.872100    0.860100   -0.047680    0.065580   -0.100740
H     3.209000    2.451500   -0.027100   -0.002540   -0.007100    0.008220
H     3.198400    0.892300   -0.949300    0.046720   -0.065720   -0.109260
20
45  Energy: -962.48043  Freq: 3061.31399
C    -2.819200   -1.406100    0.006200    0.000180   -0.087760    0.000800
C    -1.312200   -1.406100    0.006200   -0.009500    0.010320    0.000100
C    -0.757000    0.002500    0.006200    0.003720   -0.002860    0.000100
C     0.756300   -0.001400    0.023500   -0.003060    0.002700    0.000200
C     1.312600    1.406200   -0.007900    0.007300   -0.007800    0.001160
C     2.819300    1.405000   -0.032300    0.000120    0.066420    0.003260
H    -3.213600   -0.894600    0.917500   -0.153180    0.154000    0.356400
H    -3.207100   -2.453100   -0.006500    0.295660    0.749200    0.009820
H    -3.214100   -0.872400   -0.892200   -0.163900    0.176960   -0.374980
H    -0.934400   -1.956100   -0.896000    0.061740   -0.094700   -0.164440
H    -0.935100   -1.955900    0.909000    0.060980   -0.093840    0.163040
H    -1.142100    0.557500    0.902000   -0.022800    0.033360    0.057680
H    -1.121700    0.549300   -0.903100   -0.021860    0.033400   -0.059640
H     1.120300   -0.528900    0.944500    0.018100   -0.026480    0.050240
H     1.141300   -0.576500   -0.859500    0.020820   -0.031740   -0.051840
H     0.921500    1.942200   -0.913100   -0.052100    0.074380   -0.132040
H     0.950800    1.970700    0.891800   -0.041720    0.069560    0.118260
H     3.227800    0.872100    0.860100    0.116260   -0.117840    0.257260
H     3.209000    2.451500   -0.027100   -0.225460   -0.569100   -0.001240
H     3.198400    0.892300   -0.949300    0.122160   -0.131140   -0.295080
20
46  Energy: -962.48043  Freq: 3061.44902
C    -2.819200   -1.406100    0.006200   -0.000180    0.068560   -0.000760
C    -1.312200   -1.406100    0.006200    0.006960   -0.007600    0.000000
C    -0.757000    0.002500    0.006200   -0.002040    0.000220    0.000280
C     0.756300   -0.001400    0.023500   -0.002840    0.000780    0.000580
C     1.312600    1.406200   -0.007900    0.009260   -0.009940    0.001680
C     2.819300    1.405000   -0.032300    0.000120    0.090020    0.004280
H    -3.213600   -0.894600    0.917500    0.119040   -0.119500   -0.276980
H    -3.207100   -2.453100   -0.006500   -0.231020   -0.585640   -0.007740
H    -3.214100   -0.872400   -0.892200    0.128280   -0.138580    0.293260
H    -0.934400   -1.956100   -0.896000   -0.044920    0.069160    0.119960
H    -0.935100   -1.955900    0.909000   -0.044580    0.068900   -0.119460
H    -1.142100    0.557500    0.902000    0.008720   -0.012840   -0.021640
H    -1.121700    0.549300   -0.903100    0.006680   -0.010620    0.018840
H     1.120300   -0.528900    0.944500    0.010520   -0.015520    0.029640
H     1.141300   -0.576500   -0.859500    0.014420   -0.022380   -0.035740
H     0.921500    1.942200   -0.913100   -0.066520    0.095220   -0.168600
H     0.950800    1.970700    0.891800   -0.052200    0.087460    0.148680
H     3.227800    0.872100    0.860100    0.157560   -0.159640    0.348300
H     3.209000    2.451500   -0.027100   -0.305640   -0.771680   -0.001780
H     3.198400    0.892300   -0.949300    0.165040   -0.177020   -0.398720
20
47  Energy: -962.48043  Freq: 3062.96991
C    -2.819200   -1.406100    0.006200    0.000180    0.001040    0.133540
C    -1.312200   -1.406100    0.006200    0.000160   -0.000140    0.041240
C    -0.757000    0.002500    0.006200   -0.000160    0.000080    0.011680
C     0.756300   -0.001400    0.023500   -0.000080    0.000100    0.002560
C     1.312600    1.406200   -0.007900    0.000060   -0.000120   -0.001460
C     2.819300    1.405000   -0.032300   -0.000100    0.000400   -0.007440
H    -3.213600   -0.894600    0.917500    0.407540   -0.522760   -0.864300
H    -3.207100   -2.453100   -0.006500   -0.009860   -0.026100    0.069480
H    -3.214100   -0.872400   -0.892200   -0.399680    0.535680   -0.832400
H    -0.934400   -1.956100   -0.896000    0.109900   -0.153440   -0.230000
H    -0.935100   -1.955900    0.909000   -0.111880    0.156600   -0.235840
H    -1.142100    0.557500    0.902000    0.029020   -0.046880   -0.065700
H    -1.121700    0.549300   -0.903100   -0.027080    0.045580   -0.065580
H     1.120300   -0.528900    0.944500   -0.007100    0.008520   -0.014100
H     1.141300   -0.576500   -0.859500    0.007940   -0.010100   -0.014820
H     0.921500    1.942200   -0.913100    0.003760   -0.004420    0.006980
H     0.950800    1.970700    0.891800   -0.004500    0.006220    0.009640
H     3.227800    0.872100    0.860100    0.023660   -0.030540    0.047640
H     3.209000    2.451500   -0.027100   -0.001140   -0.002740   -0.003900
H     3.198400    0.892300   -0.949300   -0.021040    0.028360    0.046500
20
48  Energy: -962.48043  Freq: 3064.20806
C    -2.819200   -1.406100    0.006200    0.000000   -0.000080   -0.006680
C    -1.312200   -1.406100    0.006200    0.000040   -0.000020   -0.002700
C    -0.757000    0.002500    0.006200    0.000000    0.000040   -0.003500
C     0.756300   -0.001400    0.023500    0.000020   -0.000440   -0.011120
C     1.312600    1.406200   -0.007900   -0.000040   -0.001200   -0.040120
C     2.819300    1.405000   -0.032300   -0.002020    0.006580   -0.133640
H    -3.213600   -0.894600    0.917500   -0.020480    0.026140    0.043300
H    -3.207100   -2.453100   -0.006500    0.000620    0.001600   -0.003460
H    -3.214100   -0.872400   -0.892200    0.019940   -0.026640    0.041380
H    -0.934400   -1.956100   -0.896000   -0.007180    0.010520    0.015600
H    -0.935100   -1.955900    0.909000    0.006940   -0.010180    0.015000
H    -1.142100    0.557500    0.902000   -0.009580    0.012700    0.018800
H    -1.121700    0.549300   -0.903100    0.009760   -0.013340    0.020560
H     1.120300   -0.528900    0.944500    0.025940   -0.042500    0.064080
H     1.141300   -0.576500   -0.859500   -0.027580    0.045900    0.061300
H     0.921500    1.942200   -0.913100    0.107780   -0.141740    0.217520
H     0.950800    1.970700    0.891800   -0.107540    0.160440    0.235820
H     3.227800    0.872100    0.860100    0.425240   -0.547700    0.855020
H     3.209000    2.451500   -0.027100   -0.019100   -0.045160   -0.069580
H     3.198400    0.892300   -0.949300   -0.380700    0.511880    0.841460
20
49  Energy: -962.48043  Freq: 3077.3638
C    -2.819200   -1.406100    0.006200    0.000460   -0.018080    0.000000
C    -1.312200   -1.406100    0.006200    0.015780   -0.019300    0.000100
C    -0.757000    0.002500    0.006200   -0.022840    0.035960    0.000040
C     0.756300   -0.001400    0.023500    0.022360   -0.035400    0.001760
C     1.312600    1.406200   -0.007900   -0.015420    0.018760    0.000740
C     2.819300    1.405000   -0.032300   -0.000360    0.017340    0.000280
H    -3.213600   -0.894600    0.917500   -0.022700    0.018740    0.049360
H    -3.207100   -2.453100   -0.006500    0.068160    0.174580    0.002200
H    -3.214100   -0.872400   -0.892200   -0.023980    0.021520   -0.051340
H    -0.934400   -1.956100   -0.896000   -0.104020    0.148860    0.264400
H    -0.935100   -1.955900    0.909000   -0.104600    0.150080   -0.265980
H    -1.142100    0.557500    0.902000    0.183200   -0.264120   -0.457080
H    -1.121700    0.549300   -0.903100    0.169860   -0.255620    0.457780
H     1.120300   -0.528900    0.944500   -0.169740    0.246060   -0.462260
H     1.141300   -0.576500   -0.859500   -0.177540    0.266220    0.439120
H     0.921500    1.942200   -0.913100    0.103760   -0.138980    0.254960
H     0.950800    1.970700    0.891800    0.099520   -0.153220   -0.262960
H     3.227800    0.872100    0.860100    0.022540   -0.018980    0.046240
H     3.209000    2.451500   -0.027100   -0.065860   -0.168080   -0.000760
H     3.198400    0.892300   -0.949300    0.021480   -0.018560   -0.048520
20
50  Energy: -962.48043  Freq: 3086.65348
C    -2.819200   -1.406100    0.006200   -0.000500    0.019120    0.000120
C    -1.312200   -1.406100    0.006200   -0.025260    0.035440    0.000020
C    -0.757000    0.002500    0.006200    0.018480   -0.020340    0.000460
C     0.756300   -0.001400    0.023500    0.018940   -0.021080    0.001040
C     1.312600    1.406200   -0.007900   -0.025480    0.035580    0.000500
C     2.819300    1.405000   -0.032300   -0.000440    0.019180    0.000000
H    -3.213600   -0.894600    0.917500    0.019100   -0.011700   -0.037900
H    -3.207100   -2.453100   -0.006500   -0.077200   -0.197640   -0.002440
H    -3.214100   -0.872400   -0.892200    0.019800   -0.013440    0.038880
H    -0.934400   -1.956100   -0.896000    0.170940   -0.246380   -0.435360
H    -0.935100   -1.955900    0.909000    0.170720   -0.246380    0.435120
H    -1.142100    0.557500    0.902000   -0.110500    0.154720    0.270340
H    -1.121700    0.549300   -0.903100   -0.105040    0.153160   -0.275900
H     1.120300   -0.528900    0.944500   -0.108380    0.152600   -0.289060
H     1.141300   -0.576500   -0.859500   -0.114080    0.166020    0.275740
H     0.921500    1.942200   -0.913100    0.177240   -0.239080    0.435740
H     0.950800    1.970700    0.891800    0.166360   -0.257800   -0.441240
H     3.227800    0.872100    0.860100    0.020660   -0.013720    0.038980
H     3.209000    2.451500   -0.027100   -0.077900   -0.198640   -0.001040
H     3.198400    0.892300   -0.949300    0.017980   -0.011060   -0.037200
20
51  Energy: -962.48043  Freq: 3097.35608
C    -2.819200   -1.406100    0.006200    0.000120   -0.014620   -0.000040
C    -1.312200   -1.406100    0.006200    0.025540   -0.041340    0.000080
C    -0.757000    0.002500    0.006200    0.014420   -0.027800    0.000120
C     0.756300   -0.001400    0.023500   -0.013680    0.026940   -0.000700
C     1.312600    1.406200   -0.007900   -0.025360    0.040880    0.000060
C     2.819300    1.405000   -0.032300   -0.000080    0.014580   -0.000100
H    -3.213600   -0.894600    0.917500   -0.009920    0.000740    0.015040
H    -3.207100   -2.453100   -0.006500    0.063480    0.162760    0.002020
H    -3.214100   -0.872400   -0.892200   -0.010840    0.002120   -0.016420
H    -0.934400   -1.956100   -0.896000   -0.174940    0.256460    0.449820
H    -0.935100   -1.955900    0.909000   -0.175240    0.257280   -0.451120
H    -1.142100    0.557500    0.902000   -0.113500    0.170180    0.289940
H    -1.121700    0.549300   -0.903100   -0.105800    0.165640   -0.291780
H     1.120300   -0.528900    0.944500    0.101940   -0.153940    0.284880
H     1.141300   -0.576500   -0.859500    0.109220   -0.170520   -0.276300
H     0.921500    1.942200   -0.913100    0.179860   -0.246900    0.446140
H     0.950800    1.970700    0.891800    0.166900   -0.262920   -0.447240
H     3.227800    0.872100    0.860100    0.011560   -0.002800    0.017280
H     3.209000    2.451500   -0.027100   -0.063360   -0.161740   -0.000880
H     3.198400    0.892300   -0.949300    0.009320   -0.000380   -0.014580
20
52  Energy: -962.48043  Freq: 3105.95587
C    -2.819200   -1.406100    0.006200   -0.000200   -0.007840   -0.000020
C    -1.312200   -1.406100    0.006200    0.015760   -0.027800    0.000100
C    -0.757000    0.002500    0.006200    0.030780   -0.043380    0.000480
C     0.756300   -0.001400    0.023500    0.031080   -0.044120    0.001140
C     1.312600    1.406200   -0.007900    0.016200   -0.028520    0.000100
C     2.819300    1.405000   -0.032300   -0.000220   -0.008020    0.000080
H    -3.213600   -0.894600    0.917500   -0.003640   -0.002980    0.002480
H    -3.207100   -2.453100   -0.006500    0.035740    0.091880    0.001140
H    -3.214100   -0.872400   -0.892200   -0.004260   -0.002260   -0.003440
H    -0.934400   -1.956100   -0.896000   -0.106500    0.160040    0.278080
H    -0.935100   -1.955900    0.909000   -0.106920    0.160940   -0.279480
H    -1.142100    0.557500    0.902000   -0.188480    0.269600    0.465740
H    -1.121700    0.549300   -0.903100   -0.177460    0.264000   -0.471460
H     1.120300   -0.528900    0.944500   -0.178860    0.256960   -0.482760
H     1.141300   -0.576500   -0.859500   -0.192320    0.285620    0.468900
H     0.921500    1.942200   -0.913100   -0.113900    0.160560   -0.286880
H     0.950800    1.970700    0.891800   -0.105240    0.169940    0.286640
H     3.227800    0.872100    0.860100   -0.004600   -0.002100   -0.003820
H     3.209000    2.451500   -0.027100    0.036740    0.094140    0.000560
H     3.198400    0.892300   -0.949300   -0.003240   -0.003580    0.001520
20
53  Energy: -962.48043  Freq: 3156.77835
C    -2.819200   -1.406100    0.006200    0.072200    0.000680   -0.000340
C    -1.312200   -1.406100    0.006200    0.014380   -0.007460   -0.000040
C    -0.757000    0.002500    0.006200   -0.000240   -0.001840    0.000000
C     0.756300   -0.001400    0.023500    0.000000   -0.000160    0.000000
C     1.312600    1.406200   -0.007900    0.000080   -0.000040    0.000020
C     2.819300    1.405000   -0.032300    0.000420    0.000020    0.000000
H    -3.213600   -0.894600    0.917500   -0.318760    0.451040    0.805080
H    -3.207100   -2.453100   -0.006500   -0.313680   -0.929060   -0.011360
H    -3.214100   -0.872400   -0.892200   -0.317240    0.467800   -0.789600
H    -0.934400   -1.956100   -0.896000   -0.037820    0.053380    0.093540
H    -0.935100   -1.955900    0.909000   -0.037620    0.053240   -0.093340
H    -1.142100    0.557500    0.902000   -0.001540    0.004000    0.005940
H    -1.121700    0.549300   -0.903100   -0.001400    0.003860   -0.005860
H     1.120300   -0.528900    0.944500   -0.000340    0.000120   -0.000440
H     1.141300   -0.576500   -0.859500   -0.000340    0.000120    0.000340
H     0.921500    1.942200   -0.913100   -0.000280    0.000420   -0.000680
H     0.950800    1.970700    0.891800   -0.000160    0.000240    0.000360
H     3.227800    0.872100    0.860100   -0.001920    0.002720   -0.004600
H     3.209000    2.451500   -0.027100   -0.001920   -0.005620   -0.000020
H     3.198400    0.892300   -0.949300   -0.001760    0.002600    0.004640
20
54  Energy: -962.48043  Freq: 3157.21499
C    -2.819200   -1.406100    0.006200   -0.000420    0.000000    0.000000
C    -1.312200   -1.406100    0.006200   -0.000060    0.000040    0.000020
C    -0.757000    0.002500    0.006200    0.000000   -0.000160    0.000040
C     0.756300   -0.001400    0.023500   -0.000240   -0.001820    0.000060
C     1.312600    1.406200   -0.007900    0.014340   -0.007440   -0.000100
C     2.819300    1.405000   -0.032300    0.072200    0.000080   -0.000820
H    -3.213600   -0.894600    0.917500    0.001880   -0.002640   -0.004760
H    -3.207100   -2.453100   -0.006500    0.001780    0.005340    0.000080
H    -3.214100   -0.872400   -0.892200    0.001940   -0.002860    0.004800
H    -0.934400   -1.956100   -0.896000    0.000260   -0.000320   -0.000540
H    -0.935100   -1.955900    0.909000    0.000120   -0.000100    0.000260
H    -1.142100    0.557500    0.902000   -0.000360    0.000180    0.000480
H    -1.121700    0.549300   -0.903100   -0.000560    0.000400   -0.000980
H     1.120300   -0.528900    0.944500   -0.001340    0.003620   -0.005820
H     1.141300   -0.576500   -0.859500   -0.001360    0.003880    0.005400
H     0.921500    1.942200   -0.913100   -0.039080    0.051760   -0.093400
H     0.950800    1.970700    0.891800   -0.036080    0.054600    0.092920
H     3.227800    0.872100    0.860100   -0.332440    0.471060   -0.791500
H     3.209000    2.451500   -0.027100   -0.313340   -0.924380   -0.004860
H     3.198400    0.892300   -0.949300   -0.304060    0.450460    0.807340
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnits="1/cm" yUnits="TRANSMITTANCE" >
<PeakData id="1" title="asymmetric stretch of CH3 group (~2962 cm-1)" peakShape="broad" model="1.46" xMax="2977" xMin="2937"  yMax="1" yMin="0" />
<PeakData id="2" title="asymmetric stretch of CH2 group (~2925 cm-1)" peakShape="broad" model="1.43" xMax="2945" xMin="2905"  yMax="1" yMin="0" />
<PeakData id="3" title="symmetric stretch of CH3 group (~2875 cm-1)" peakShape="broad" model="1.53" xMax="2885" xMin="2865"  yMax="1" yMin="0" />
<PeakData id="4" title="symmetric stretch of CH2 group (~2860 cm-1)" peakShape="broad" model="1.51" xMax="2870" xMin="2850"  yMax="1" yMin="0" />
<PeakData id="5" title="asymmetric bend of CH3 group (~1468 cm-1)" peakShape="broad" model="1.38" xMax="1490" xMin="1460"  yMax="1" yMin="0" />
<PeakData id="6" title="scissors of CH2 group (~1460 cm-1)" peakShape="broad" model="1.36" xMax="1470" xMin="1430"  yMax="1" yMin="0" />
<PeakData id="7" title="symmetric bend CH3 group (~1379 cm-1)" peakShape="broad" model="1.32" xMax="1390" xMin="1370"  yMax="1" yMin="0" />
<PeakData id="8" title="concerted rocking mode of CH2 groups (~720 cm-1)" peakShape="broad" model="1.10" xMax="735" xMin="715"  yMax="1" yMin="0" />
</Peaks>
##DELTAX=   .5000000
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##NPOINTS=6701
##FIRSTX=650.00000000
##LASTX=4000.00000000
##MAXX=4000.00000000
##MINX=650.00000000
##MAXY=0.97456133
##MINY=0.03096159
##XFACTOR=1.0000000000
##YFACTOR=0.0000304550
##FIRSTY=0.57423180
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3999B9237K9K5
4000B9291
##END=$$ End of the data block
##TITLE= cyclohexene
##JCAMP-DX= 5.01  $$exported from JSpecView
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##BLOCK_ID=2
##ORIGIN= Chem Dep't, UWI, JA
##OWNER=  public domain
##LONGDATE= 1969/05/12
##SPECTROMETER/DATA SYSTEM=  BECKMAN IR-12 (GRATING)
##STATE= LIQUID (NEAT)
##RESOLUTION= 2
##MOLFORM= C6H10
##$MODELS=
<Models>
 <ModelData id="cyclohexene" type="MOL">
cyclohexene
RLDSViewer          3D                             0

 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.8151   -1.0956    0.5797 C   0  0  0  0  0  0  0  0  0  1
    0.7025   -1.0956    0.5797 C   0  0  0  0  0  0  0  0  0  2
    1.2501    0.3166    0.5797 C   0  0  0  0  0  0  0  0  0  3
    0.7792    1.0889   -0.6357 C   0  0  0  0  0  0  0  0  0  4
   -0.6773    0.9215   -0.8655 C   0  0  0  0  0  0  0  0  0  5
   -1.3904   -0.0719   -0.3261 C   0  0  0  0  0  0  0  0  0  6
   -1.1850   -2.1122    0.2781 H   0  0  0  0  0  0  0  0  0  7
   -1.1921   -0.9019    1.6212 H   0  0  0  0  0  0  0  0  0  8
    1.0775   -1.6477    1.4799 H   0  0  0  0  0  0  0  0  0  9
    1.0766   -1.6381   -0.3279 H   0  0  0  0  0  0  0  0  0 10
    0.9148    0.8443    1.5110 H   0  0  0  0  0  0  0  0  0 11
    2.3705    0.2869    0.5953 H   0  0  0  0  0  0  0  0  0 12
    1.0206    2.1774   -0.5047 H   0  0  0  0  0  0  0  0  0 13
    1.3309    0.7344   -1.5490 H   0  0  0  0  0  0  0  0  0 14
   -1.1435    1.6649   -1.5305 H   0  0  0  0  0  0  0  0  0 15
   -2.4697   -0.1716   -0.5223 H   0  0  0  0  0  0  0  0  0 16
  1  8  1  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1  6  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  2 10  1  0  0  0
  3 11  1  0  0  0
  3 12  1  0  0  0
  3  4  1  0  0  0
  4 14  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5 15  1  0  0  0
  5  6  2  0  0  0
  6 16  1  0  0  0
M  END
</ModelData>
 <ModelData id="2" type="XYZVIB" vibrationScale="0.1" baseModel="cyclohexene">
16
1  Energy: -906.34884  Freq: 130.27799
C    -0.815100   -1.095600    0.579700    0.021680   -0.093420   -0.126740
C     0.702500   -1.095600    0.579700    0.022840    0.029560    0.082140
C     1.250100    0.316600    0.579700   -0.043180    0.055060    0.019700
C     0.779200    1.088900   -0.635700    0.029720   -0.100040   -0.107040
C    -0.677300    0.921500   -0.865500   -0.017600    0.066580    0.066740
C    -1.390400   -0.071900   -0.326100   -0.010200    0.064780    0.073140
H    -1.185000   -2.112200    0.278100    0.157840   -0.053720   -0.437400
H    -1.192100   -0.901900    1.621200   -0.132680   -0.406880   -0.123980
H     1.077500   -1.647700    1.479900   -0.065980    0.137180    0.186300
H     1.076600   -1.638100   -0.327900    0.190600   -0.034580    0.188480
H     0.914800    0.844300    1.511000   -0.167220    0.131580   -0.069280
H     2.370500    0.286900    0.595300   -0.043980    0.109940    0.135400
H     1.020600    2.177400   -0.504700    0.221960   -0.116440   -0.345040
H     1.330900    0.734400   -1.549000   -0.096320   -0.384360   -0.072020
H    -1.143500    1.664900   -1.530500   -0.054020    0.176040    0.217160
H    -2.469700   -0.171600   -0.522300   -0.049160    0.172920    0.225880
16
2  Energy: -906.34884  Freq: 246.15188
C    -0.815100   -1.095600    0.579700   -0.025540   -0.023240   -0.056560
C     0.702500   -1.095600    0.579700   -0.028980    0.011440    0.165400
C     1.250100    0.316600    0.579700    0.124500   -0.053360   -0.115940
C     0.779200    1.088900   -0.635700   -0.044840    0.063960    0.029640
C    -0.677300    0.921500   -0.865500   -0.036100    0.040160    0.037880
C    -1.390400   -0.071900   -0.326100   -0.006200   -0.034080   -0.069500
H    -1.185000   -2.112200    0.278100    0.070680   -0.035780   -0.144360
H    -1.192100   -0.901900    1.621200   -0.186180   -0.091660   -0.100300
H     1.077500   -1.647700    1.479900   -0.185660    0.245920    0.381900
H     1.076600   -1.638100   -0.327900    0.096160   -0.267800    0.382420
H     0.914800    0.844300    1.511000    0.500780    0.029640   -0.025880
H     2.370500    0.286900    0.595300    0.130540   -0.236580   -0.445360
H     1.020600    2.177400   -0.504700   -0.100540    0.062040    0.180060
H     1.330900    0.734400   -1.549000   -0.077860    0.246680   -0.063240
H    -1.143500    1.664900   -1.530500   -0.053620    0.071940    0.083420
H    -2.469700   -0.171600   -0.522300    0.010060   -0.082600   -0.140480
16
3  Energy: -906.34884  Freq: 357.65143
C    -0.815100   -1.095600    0.579700    0.021000    0.056580    0.020580
C     0.702500   -1.095600    0.579700    0.020020   -0.005240   -0.007340
C     1.250100    0.316600    0.579700    0.005120    0.002800    0.022400
C     0.779200    1.088900   -0.635700   -0.008720   -0.071060   -0.017400
C    -0.677300    0.921500   -0.865500   -0.064320    0.135500    0.159340
C    -1.390400   -0.071900   -0.326100    0.023720   -0.114860   -0.181260
H    -1.185000   -2.112200    0.278100   -0.052020   -0.017640    0.389100
H    -1.192100   -0.901900    1.621200    0.086920    0.441940   -0.019040
H     1.077500   -1.647700    1.479900    0.021080   -0.037960   -0.029380
H     1.076600   -1.638100   -0.327900   -0.008080    0.016320   -0.030420
H     0.914800    0.844300    1.511000   -0.034280    0.012000    0.001160
H     2.370500    0.286900    0.595300    0.004220    0.035260    0.046100
H     1.020600    2.177400   -0.504700    0.287940   -0.114220   -0.273160
H     1.330900    0.734400   -1.549000   -0.246300   -0.400000   -0.042300
H    -1.143500    1.664900   -1.530500   -0.103040    0.317920    0.394300
H    -2.469700   -0.171600   -0.522300    0.081000   -0.298060   -0.392420
16
4  Energy: -906.34884  Freq: 495.36597
C    -0.815100   -1.095600    0.579700    0.074940    0.010920    0.029640
C     0.702500   -1.095600    0.579700    0.065460   -0.176580    0.065360
C     1.250100    0.316600    0.579700   -0.169580   -0.085220   -0.082500
C     0.779200    1.088900   -0.635700   -0.031780    0.069500   -0.049120
C    -0.677300    0.921500   -0.865500   -0.023020    0.110960   -0.057380
C    -1.390400   -0.071900   -0.326100    0.122640    0.045800    0.016960
H    -1.185000   -2.112200    0.278100   -0.115400    0.051680    0.146040
H    -1.192100   -0.901900    1.621200    0.149060    0.184580    0.032640
H     1.077500   -1.647700    1.479900   -0.001320    0.074140    0.253520
H     1.076600   -1.638100   -0.327900    0.164580   -0.404840    0.261620
H     0.914800    0.844300    1.511000   -0.481040   -0.152540   -0.137400
H     2.370500    0.286900    0.595300   -0.172400    0.131460    0.157760
H     1.020600    2.177400   -0.504700   -0.027300    0.045200    0.186500
H     1.330900    0.734400   -1.549000    0.022700    0.249460   -0.075500
H    -1.143500    1.664900   -1.530500   -0.106000    0.103680    0.001360
H    -2.469700   -0.171600   -0.522300    0.106420    0.010680    0.091620
16
5  Energy: -906.34884  Freq: 525.61171
C    -0.815100   -1.095600    0.579700    0.127780    0.155160   -0.104180
C     0.702500   -1.095600    0.579700    0.141060   -0.051180    0.021720
C     1.250100    0.316600    0.579700    0.072260   -0.053660    0.105220
C     0.779200    1.088900   -0.635700   -0.130500   -0.144820    0.109760
C    -0.677300    0.921500   -0.865500   -0.118040    0.016960   -0.126040
C    -1.390400   -0.071900   -0.326100   -0.127200    0.095580   -0.026020
H    -1.185000   -2.112200    0.278100    0.079480    0.161580   -0.072620
H    -1.192100   -0.901900    1.621200    0.207780    0.191020   -0.074480
H     1.077500   -1.647700    1.479900   -0.041580   -0.096400    0.071740
H     1.076600   -1.638100   -0.327900    0.245660   -0.072500    0.083620
H     0.914800    0.844300    1.511000    0.153420   -0.126240    0.170720
H     2.370500    0.286900    0.595300    0.079320    0.074640   -0.050800
H     1.020600    2.177400   -0.504700   -0.104460   -0.143140    0.061240
H     1.330900    0.734400   -1.549000   -0.105500   -0.225980    0.147140
H    -1.143500    1.664900   -1.530500    0.047320   -0.010760   -0.261820
H    -2.469700   -0.171600   -0.522300   -0.148540    0.032880    0.158140
16
6  Energy: -906.34884  Freq: 698.70816
C    -0.815100   -1.095600    0.579700   -0.004880    0.024000   -0.081860
C     0.702500   -1.095600    0.579700    0.018360    0.024620   -0.036120
C     1.250100    0.316600    0.579700    0.038840    0.014320   -0.020780
C     0.779200    1.088900   -0.635700    0.071380   -0.018300   -0.028220
C    -0.677300    0.921500   -0.865500    0.046340   -0.118060    0.070260
C    -1.390400   -0.071900   -0.326100   -0.141980   -0.038180   -0.034440
H    -1.185000   -2.112200    0.278100   -0.062400   -0.043760    0.275600
H    -1.192100   -0.901900    1.621200    0.151940    0.355260   -0.066100
H     1.077500   -1.647700    1.479900   -0.166120    0.181680    0.150900
H     1.076600   -1.638100   -0.327900    0.178100   -0.145380    0.148220
H     0.914800    0.844300    1.511000   -0.236300    0.015320   -0.104300
H     2.370500    0.286900    0.595300    0.026820    0.112640    0.259220
H     1.020600    2.177400   -0.504700   -0.222660    0.036180    0.191700
H     1.330900    0.734400   -1.549000    0.211880    0.316880   -0.049960
H    -1.143500    1.664900   -1.530500    0.012780    0.204980    0.442520
H    -2.469700   -0.171600   -0.522300   -0.228380    0.296140    0.315380
16
7  Energy: -906.34884  Freq: 782.76262
C    -0.815100   -1.095600    0.579700    0.009280   -0.059100    0.003980
C     0.702500   -1.095600    0.579700   -0.031560    0.007220    0.057880
C     1.250100    0.316600    0.579700   -0.038440    0.013020    0.061100
C     0.779200    1.088900   -0.635700   -0.042380   -0.028800   -0.013380
C    -0.677300    0.921500   -0.865500   -0.016400    0.024640   -0.133520
C    -1.390400   -0.071900   -0.326100    0.122660   -0.029820   -0.049840
H    -1.185000   -2.112200    0.278100   -0.020780   -0.089700    0.172040
H    -1.192100   -0.901900    1.621200   -0.079440    0.160040   -0.059180
H     1.077500   -1.647700    1.479900    0.106520   -0.201460   -0.143100
H     1.076600   -1.638100   -0.327900   -0.106200    0.265320   -0.148660
H     0.914800    0.844300    1.511000    0.330980    0.101880    0.119560
H     2.370500    0.286900    0.595300   -0.023900   -0.163980   -0.267600
H     1.020600    2.177400   -0.504700   -0.137280   -0.010500    0.048940
H     1.330900    0.734400   -1.549000    0.152120    0.012700    0.094980
H    -1.143500    1.664900   -1.530500   -0.220880    0.421180    0.462940
H    -2.469700   -0.171600   -0.522300   -0.038820    0.372700    0.599380
16
8  Energy: -906.34884  Freq: 837.17383
C    -0.815100   -1.095600    0.579700    0.011640    0.089040    0.069580
C     0.702500   -1.095600    0.579700    0.026440    0.013700    0.081720
C     1.250100    0.316600    0.579700    0.050360   -0.049220   -0.022040
C     0.779200    1.088900   -0.635700    0.006100   -0.095660   -0.057460
C    -0.677300    0.921500   -0.865500   -0.031020    0.013640   -0.012480
C    -1.390400   -0.071900   -0.326100   -0.024740    0.005640   -0.032220
H    -1.185000   -2.112200    0.278100    0.274760    0.086200   -0.332340
H    -1.192100   -0.901900    1.621200   -0.290600   -0.289300    0.002340
H     1.077500   -1.647700    1.479900    0.195400   -0.245780   -0.170620
H     1.076600   -1.638100   -0.327900   -0.273000    0.187120   -0.171640
H     0.914800    0.844300    1.511000   -0.261320    0.061340   -0.175680
H     2.370500    0.286900    0.595300    0.036460    0.122600    0.254820
H     1.020600    2.177400   -0.504700   -0.218220   -0.072760    0.365440
H     1.330900    0.734400   -1.549000    0.093540    0.370860   -0.153160
H    -1.143500    1.664900   -1.530500   -0.044040    0.243880    0.255880
H    -2.469700   -0.171600   -0.522300    0.024800   -0.191840   -0.197700
16
9  Energy: -906.34884  Freq: 960.04144
C    -0.815100   -1.095600    0.579700    0.019280    0.028140    0.012780
C     0.702500   -1.095600    0.579700   -0.010460    0.008180   -0.074380
C     1.250100    0.316600    0.579700   -0.077320    0.020360    0.024320
C     0.779200    1.088900   -0.635700    0.002040   -0.025040    0.000920
C    -0.677300    0.921500   -0.865500    0.039440   -0.080540   -0.085760
C    -1.390400   -0.071900   -0.326100   -0.014060    0.065820    0.101060
H    -1.185000   -2.112200    0.278100   -0.078820    0.094020   -0.099940
H    -1.192100   -0.901900    1.621200    0.218100   -0.130020    0.112560
H     1.077500   -1.647700    1.479900   -0.110220    0.189940    0.098160
H     1.076600   -1.638100   -0.327900    0.178160   -0.125440    0.101300
H     0.914800    0.844300    1.511000    0.205700   -0.040880    0.142000
H     2.370500    0.286900    0.595300   -0.060720   -0.122480   -0.230540
H     1.020600    2.177400   -0.504700   -0.129060    0.011780   -0.052280
H     1.330900    0.734400   -1.549000    0.245780   -0.068880    0.164840
H    -1.143500    1.664900   -1.530500   -0.139420    0.426040    0.607420
H    -2.469700   -0.171600   -0.522300    0.159980   -0.435980   -0.592320
16
10  Energy: -906.34884  Freq: 976.92418
C    -0.815100   -1.095600    0.579700    0.039420   -0.051700   -0.094420
C     0.702500   -1.095600    0.579700   -0.001480   -0.006460    0.078160
C     1.250100    0.316600    0.579700   -0.085580    0.014400    0.035000
C     0.779200    1.088900   -0.635700    0.028780   -0.065700   -0.089400
C    -0.677300    0.921500   -0.865500   -0.000580    0.034540    0.074220
C    -1.390400   -0.071900   -0.326100   -0.029520    0.046160    0.054640
H    -1.185000   -2.112200    0.278100   -0.159560   -0.041660    0.194260
H    -1.192100   -0.901900    1.621200    0.271040    0.260800   -0.041440
H     1.077500   -1.647700    1.479900   -0.032040   -0.289160   -0.098200
H     1.076600   -1.638100   -0.327900    0.225480    0.391580   -0.089080
H     0.914800    0.844300    1.511000    0.217420    0.403100   -0.098800
H     2.370500    0.286900    0.595300   -0.075600   -0.301700   -0.152400
H     1.020600    2.177400   -0.504700   -0.107820   -0.054920    0.258780
H     1.330900    0.734400   -1.549000    0.090860    0.324760   -0.172040
H    -1.143500    1.664900   -1.530500    0.105200   -0.181380   -0.243800
H    -2.469700   -0.171600   -0.522300    0.048300   -0.168640   -0.251020
16
11  Energy: -906.34884  Freq: 990.30635
C    -0.815100   -1.095600    0.579700   -0.065600   -0.119760   -0.003240
C     0.702500   -1.095600    0.579700   -0.066520    0.103880   -0.104240
C     1.250100    0.316600    0.579700    0.159840    0.011240    0.027620
C     0.779200    1.088900   -0.635700   -0.045880   -0.143340    0.014520
C    -0.677300    0.921500   -0.865500   -0.080720    0.103620   -0.073120
C    -1.390400   -0.071900   -0.326100    0.138940    0.022780    0.064480
H    -1.185000   -2.112200    0.278100   -0.242600   -0.109940    0.241340
H    -1.192100   -0.901900    1.621200    0.112120    0.043140    0.047840
H     1.077500   -1.647700    1.479900   -0.284280    0.295820    0.129300
H     1.076600   -1.638100   -0.327900    0.110760   -0.061580    0.088820
H     0.914800    0.844300    1.511000   -0.152220    0.042640   -0.079920
H     2.370500    0.286900    0.595300    0.137140    0.140500    0.396200
H     1.020600    2.177400   -0.504700   -0.199340   -0.127200    0.324100
H     1.330900    0.734400   -1.549000   -0.036640    0.135560   -0.065900
H    -1.143500    1.664900   -1.530500   -0.088500    0.029280   -0.132940
H    -2.469700   -0.171600   -0.522300    0.166160   -0.131060   -0.067400
16
12  Energy: -906.34884  Freq: 1026.50522
C    -0.815100   -1.095600    0.579700    0.102320    0.091580    0.037240
C     0.702500   -1.095600    0.579700   -0.065260    0.144500   -0.109760
C     1.250100    0.316600    0.579700   -0.171060   -0.049420   -0.042980
C     0.779200    1.088900   -0.635700    0.005940   -0.129200    0.046700
C    -0.677300    0.921500   -0.865500    0.018720    0.024820    0.074520
C    -1.390400   -0.071900   -0.326100    0.053000   -0.059180   -0.043360
H    -1.185000   -2.112200    0.278100    0.418680    0.001520   -0.114120
H    -1.192100   -0.901900    1.621200    0.003380   -0.121180    0.030900
H     1.077500   -1.647700    1.479900   -0.008640    0.467760    0.098280
H     1.076600   -1.638100   -0.327900    0.000860   -0.086320    0.055360
H     0.914800    0.844300    1.511000    0.064960   -0.004360    0.019320
H     2.370500    0.286900    0.595300   -0.151920   -0.348460   -0.194280
H     1.020600    2.177400   -0.504700    0.076940   -0.170180    0.381960
H     1.330900    0.734400   -1.549000    0.068920    0.046800    0.024080
H    -1.143500    1.664900   -1.530500    0.212060   -0.081580   -0.169520
H    -2.469700   -0.171600   -0.522300   -0.013920    0.020960    0.316860
16
13  Energy: -906.34884  Freq: 1054.38425
C    -0.815100   -1.095600    0.579700    0.091880    0.109040   -0.040660
C     0.702500   -1.095600    0.579700   -0.105780    0.006880   -0.017760
C     1.250100    0.316600    0.579700    0.050000   -0.056800    0.064200
C     0.779200    1.088900   -0.635700    0.056640    0.112380   -0.052600
C    -0.677300    0.921500   -0.865500   -0.075000   -0.024080   -0.027540
C    -1.390400   -0.071900   -0.326100    0.038500   -0.064100    0.042760
H    -1.185000   -2.112200    0.278100    0.150760    0.095260   -0.151420
H    -1.192100   -0.901900    1.621200    0.047000    0.012320   -0.027280
H     1.077500   -1.647700    1.479900   -0.571060   -0.262460    0.027500
H     1.076600   -1.638100   -0.327900    0.058660    0.040420    0.023260
H     0.914800    0.844300    1.511000   -0.039220    0.088220   -0.053240
H     2.370500    0.286900    0.595300    0.019160   -0.501160    0.407100
H     1.020600    2.177400   -0.504700    0.127340    0.087940   -0.179460
H     1.330900    0.734400   -1.549000   -0.028660    0.002980   -0.052600
H    -1.143500    1.664900   -1.530500   -0.448120   -0.176060    0.072220
H    -2.469700   -0.171600   -0.522300    0.014000   -0.380540    0.310420
16
14  Energy: -906.34884  Freq: 1091.37421
C    -0.815100   -1.095600    0.579700   -0.021880    0.121900   -0.022520
C     0.702500   -1.095600    0.579700   -0.014260   -0.056600   -0.033700
C     1.250100    0.316600    0.579700   -0.001560    0.061260    0.028080
C     0.779200    1.088900   -0.635700   -0.089260   -0.074560   -0.047500
C    -0.677300    0.921500   -0.865500    0.072400   -0.038480    0.138720
C    -1.390400   -0.071900   -0.326100    0.153060   -0.050960   -0.006220
H    -1.185000   -2.112200    0.278100   -0.300860    0.306460   -0.366980
H    -1.192100   -0.901900    1.621200   -0.085040    0.001600   -0.028220
H     1.077500   -1.647700    1.479900   -0.381120   -0.210360    0.016580
H     1.076600   -1.638100   -0.327900    0.067720   -0.056960    0.016720
H     0.914800    0.844300    1.511000    0.061540   -0.042480    0.093420
H     2.370500    0.286900    0.595300    0.003040    0.371160   -0.250520
H     1.020600    2.177400   -0.504700   -0.598500    0.068820   -0.154320
H     1.330900    0.734400   -1.549000    0.031220    0.048820   -0.014100
H    -1.143500    1.664900   -1.530500   -0.091400   -0.257600   -0.000260
H    -2.469700   -0.171600   -0.522300    0.119580    0.216540    0.009980
16
15  Energy: -906.34884  Freq: 1122.35786
C    -0.815100   -1.095600    0.579700    0.031700    0.022020   -0.102720
C     0.702500   -1.095600    0.579700   -0.035020    0.065680    0.039200
C     1.250100    0.316600    0.579700   -0.017600   -0.043040   -0.070040
C     0.779200    1.088900   -0.635700   -0.081760    0.000920    0.078140
C    -0.677300    0.921500   -0.865500    0.091900   -0.110700   -0.019560
C    -1.390400   -0.071900   -0.326100    0.068420    0.039980    0.110100
H    -1.185000   -2.112200    0.278100    0.263440   -0.130380    0.161120
H    -1.192100   -0.901900    1.621200   -0.282420    0.411080   -0.263840
H     1.077500   -1.647700    1.479900   -0.160960   -0.128120   -0.038920
H     1.076600   -1.638100   -0.327900   -0.105880    0.187460   -0.085760
H     0.914800    0.844300    1.511000   -0.194480   -0.107920   -0.073900
H     2.370500    0.286900    0.595300   -0.017800    0.249000   -0.105800
H     1.020600    2.177400   -0.504700    0.284300   -0.099180    0.161700
H     1.330900    0.734400   -1.549000   -0.550420   -0.077300   -0.204920
H    -1.143500    1.664900   -1.530500   -0.044360   -0.005660    0.193020
H    -2.469700   -0.171600   -0.522300    0.121780    0.000900   -0.161040
16
16  Energy: -906.34884  Freq: 1136.29806
C    -0.815100   -1.095600    0.579700    0.028840   -0.016400   -0.064520
C     0.702500   -1.095600    0.579700   -0.019500    0.003680    0.007240
C     1.250100    0.316600    0.579700    0.004160   -0.011900    0.000480
C     0.779200    1.088900   -0.635700    0.032620   -0.015400   -0.043940
C    -0.677300    0.921500   -0.865500   -0.032420    0.049280    0.040820
C    -1.390400   -0.071900   -0.326100   -0.002660    0.038620    0.064540
H    -1.185000   -2.112200    0.278100    0.379260   -0.227980    0.239860
H    -1.192100   -0.901900    1.621200   -0.432680    0.354360   -0.284640
H     1.077500   -1.647700    1.479900    0.141000    0.082640   -0.013460
H     1.076600   -1.638100   -0.327900   -0.346680   -0.172960   -0.030740
H     0.914800    0.844300    1.511000   -0.001060   -0.293280    0.155060
H     2.370500    0.286900    0.595300    0.007000    0.066260   -0.038480
H     1.020600    2.177400   -0.504700   -0.400880    0.108160   -0.239800
H     1.330900    0.734400   -1.549000    0.570280   -0.082060    0.321040
H    -1.143500    1.664900   -1.530500   -0.088640   -0.146340   -0.136160
H    -2.469700   -0.171600   -0.522300    0.040980   -0.259260   -0.028060
16
17  Energy: -906.34884  Freq: 1158.25667
C    -0.815100   -1.095600    0.579700   -0.051000   -0.007480    0.078840
C     0.702500   -1.095600    0.579700    0.035560    0.007580   -0.038700
C     1.250100    0.316600    0.579700   -0.016120   -0.015720    0.046020
C     0.779200    1.088900   -0.635700    0.049300    0.008080   -0.085280
C    -0.677300    0.921500   -0.865500   -0.023220    0.040840   -0.015640
C    -1.390400   -0.071900   -0.326100   -0.040060   -0.008320   -0.012460
H    -1.185000   -2.112200    0.278100    0.392040   -0.203560    0.189980
H    -1.192100   -0.901900    1.621200   -0.151800   -0.140520    0.056720
H     1.077500   -1.647700    1.479900   -0.515360   -0.264440    0.035300
H     1.076600   -1.638100   -0.327900    0.445580    0.151180    0.057940
H     0.914800    0.844300    1.511000    0.098460   -0.378500    0.278980
H     2.370500    0.286900    0.595300    0.008620    0.425580   -0.313760
H     1.020600    2.177400   -0.504700    0.318700   -0.085260    0.207540
H     1.330900    0.734400   -1.549000    0.134600    0.146560   -0.074080
H    -1.143500    1.664900   -1.530500   -0.145200   -0.062840   -0.048120
H    -2.469700   -0.171600   -0.522300   -0.042920    0.114340   -0.066100
16
18  Energy: -906.34884  Freq: 1185.99832
C    -0.815100   -1.095600    0.579700    0.012860   -0.017240    0.071020
C     0.702500   -1.095600    0.579700    0.006880   -0.022080   -0.032360
C     1.250100    0.316600    0.579700    0.007580   -0.024720   -0.027180
C     0.779200    1.088900   -0.635700   -0.074040    0.015040    0.027560
C    -0.677300    0.921500   -0.865500    0.033920    0.014460    0.000300
C    -1.390400   -0.071900   -0.326100    0.002200    0.033520   -0.015160
H    -1.185000   -2.112200    0.278100    0.501400   -0.238420    0.214840
H    -1.192100   -0.901900    1.621200   -0.091560   -0.104580    0.040560
H     1.077500   -1.647700    1.479900   -0.300480   -0.191760    0.001740
H     1.076600   -1.638100   -0.327900    0.308140    0.074900    0.034100
H     0.914800    0.844300    1.511000   -0.082520    0.237080   -0.206960
H     2.370500    0.286900    0.595300   -0.012860   -0.367580    0.209260
H     1.020600    2.177400   -0.504700   -0.488240    0.151680   -0.354300
H     1.330900    0.734400   -1.549000   -0.101020   -0.110720    0.049400
H    -1.143500    1.664900   -1.530500    0.373700    0.205620   -0.033540
H    -2.469700   -0.171600   -0.522300    0.019920    0.355640   -0.243300
16
19  Energy: -906.34884  Freq: 1205.29396
C    -0.815100   -1.095600    0.579700    0.045840   -0.024240   -0.008640
C     0.702500   -1.095600    0.579700   -0.084820    0.003340    0.047500
C     1.250100    0.316600    0.579700    0.009560    0.024380   -0.090800
C     0.779200    1.088900   -0.635700    0.012780    0.003960    0.050100
C    -0.677300    0.921500   -0.865500    0.000760    0.017840   -0.005060
C    -1.390400   -0.071900   -0.326100   -0.013600   -0.012980   -0.006640
H    -1.185000   -2.112200    0.278100   -0.093100    0.012680    0.016280
H    -1.192100   -0.901900    1.621200    0.265880   -0.106440    0.097660
H     1.077500   -1.647700    1.479900   -0.392800   -0.295380   -0.015660
H     1.076600   -1.638100   -0.327900   -0.095780    0.120820   -0.039760
H     0.914800    0.844300    1.511000   -0.133440   -0.033100   -0.097500
H     2.370500    0.286900    0.595300    0.013960    0.426940   -0.209900
H     1.020600    2.177400   -0.504700   -0.027200    0.035280   -0.092600
H     1.330900    0.734400   -1.549000    0.165180   -0.088680    0.164220
H    -1.143500    1.664900   -1.530500    0.680340    0.365000   -0.082900
H    -2.469700   -0.171600   -0.522300   -0.031940   -0.584180    0.421620
16
20  Energy: -906.34884  Freq: 1224.92192
C    -0.815100   -1.095600    0.579700    0.020100   -0.002440   -0.037860
C     0.702500   -1.095600    0.579700   -0.032420    0.113080    0.099240
C     1.250100    0.316600    0.579700    0.010140   -0.106140   -0.105940
C     0.779200    1.088900   -0.635700   -0.026000    0.004400    0.032580
C    -0.677300    0.921500   -0.865500   -0.000120    0.013920    0.017340
C    -1.390400   -0.071900   -0.326100    0.006180   -0.012940   -0.018340
H    -1.185000   -2.112200    0.278100   -0.022880    0.011060    0.003340
H    -1.192100   -0.901900    1.621200    0.646240   -0.166660    0.227220
H     1.077500   -1.647700    1.479900   -0.038840   -0.076100   -0.019660
H     1.076600   -1.638100   -0.327900   -0.045760    0.343620   -0.073460
H     0.914800    0.844300    1.511000   -0.255060   -0.244440   -0.095040
H     2.370500    0.286900    0.595300    0.007580    0.070560    0.002040
H     1.020600    2.177400   -0.504700   -0.028480    0.003160   -0.029160
H     1.330900    0.734400   -1.549000    0.413240   -0.265960    0.392620
H    -1.143500    1.664900   -1.530500   -0.424800   -0.233000    0.035220
H    -2.469700   -0.171600   -0.522300    0.012520    0.439960   -0.288600
16
21  Energy: -906.34884  Freq: 1233.43628
C    -0.815100   -1.095600    0.579700    0.072660   -0.024140   -0.032460
C     0.702500   -1.095600    0.579700   -0.074000    0.031060    0.042760
C     1.250100    0.316600    0.579700    0.005100   -0.001420    0.104060
C     0.779200    1.088900   -0.635700   -0.006420    0.010060   -0.094920
C    -0.677300    0.921500   -0.865500    0.025880    0.002320   -0.001760
C    -1.390400   -0.071900   -0.326100   -0.009380    0.016360   -0.020360
H    -1.185000   -2.112200    0.278100    0.179340   -0.103940    0.107920
H    -1.192100   -0.901900    1.621200    0.521700   -0.164360    0.163900
H     1.077500   -1.647700    1.479900    0.017260    0.037360    0.021040
H     1.076600   -1.638100   -0.327900   -0.513980   -0.221740    0.006840
H     0.914800    0.844300    1.511000    0.067140   -0.504180    0.403100
H     2.370500    0.286900    0.595300   -0.002720   -0.010080    0.040940
H     1.020600    2.177400   -0.504700   -0.225100    0.065600   -0.148600
H     1.330900    0.734400   -1.549000   -0.414000    0.240440   -0.419220
H    -1.143500    1.664900   -1.530500    0.202820    0.101140   -0.026500
H    -2.469700   -0.171600   -0.522300    0.002820    0.151800   -0.117440
16
22  Energy: -906.34884  Freq: 1256.48915
C    -0.815100   -1.095600    0.579700   -0.033840   -0.004480    0.019860
C     0.702500   -1.095600    0.579700    0.019680    0.066720    0.032340
C     1.250100    0.316600    0.579700   -0.002960   -0.072760   -0.030080
C     0.779200    1.088900   -0.635700    0.009600    0.011200   -0.026780
C    -0.677300    0.921500   -0.865500   -0.001540   -0.008200    0.008680
C    -1.390400   -0.071900   -0.326100    0.011820    0.002220   -0.002340
H    -1.185000   -2.112200    0.278100   -0.314620    0.153280   -0.136140
H    -1.192100   -0.901900    1.621200   -0.208440    0.133700   -0.069460
H     1.077500   -1.647700    1.479900    0.243980    0.189260    0.013720
H     1.076600   -1.638100   -0.327900    0.568260    0.541080   -0.032100
H     0.914800    0.844300    1.511000   -0.122400   -0.662560    0.268620
H     2.370500    0.286900    0.595300   -0.009260   -0.273720    0.124280
H     1.020600    2.177400   -0.504700   -0.247780    0.081420   -0.204620
H     1.330900    0.734400   -1.549000   -0.142600    0.018820   -0.122960
H    -1.143500    1.664900   -1.530500    0.197700    0.096060   -0.014500
H    -2.469700   -0.171600   -0.522300    0.002300   -0.214200    0.153300
16
23  Energy: -906.34884  Freq: 1360.56653
C    -0.815100   -1.095600    0.579700   -0.065800    0.033820   -0.023140
C     0.702500   -1.095600    0.579700   -0.045640   -0.035820   -0.002600
C     1.250100    0.316600    0.579700   -0.004920   -0.055100    0.025320
C     0.779200    1.088900   -0.635700    0.061100   -0.017660    0.051960
C    -0.677300    0.921500   -0.865500    0.087960    0.029600   -0.005220
C    -1.390400   -0.071900   -0.326100   -0.011340    0.070900   -0.058700
H    -1.185000   -2.112200    0.278100    0.245920   -0.168720    0.264500
H    -1.192100   -0.901900    1.621200    0.177140   -0.264960    0.120780
H     1.077500   -1.647700    1.479900    0.283400    0.148240   -0.025660
H     1.076600   -1.638100   -0.327900    0.226940    0.101460    0.026260
H     0.914800    0.844300    1.511000   -0.039780    0.212300   -0.139880
H     2.370500    0.286900    0.595300    0.006480    0.266140   -0.206880
H     1.020600    2.177400   -0.504700   -0.385280    0.097880   -0.114800
H     1.330900    0.734400   -1.549000   -0.299120   -0.063500   -0.147640
H    -1.143500    1.664900   -1.530500   -0.443020   -0.228680    0.069340
H    -2.469700   -0.171600   -0.522300   -0.027320   -0.406580    0.301560
16
24  Energy: -906.34884  Freq: 1384.92481
C    -0.815100   -1.095600    0.579700    0.029300    0.037820   -0.047020
C     0.702500   -1.095600    0.579700    0.081360    0.043700    0.015840
C     1.250100    0.316600    0.579700   -0.014000    0.069780   -0.032260
C     0.779200    1.088900   -0.635700    0.029900    0.015340   -0.028420
C    -0.677300    0.921500   -0.865500    0.019760   -0.001780    0.006640
C    -1.390400   -0.071900   -0.326100   -0.009120    0.010880   -0.010220
H    -1.185000   -2.112200    0.278100   -0.402660   -0.015240    0.580260
H    -1.192100   -0.901900    1.621200   -0.308700   -0.578140   -0.026100
H     1.077500   -1.647700    1.479900   -0.157680   -0.247600   -0.067080
H     1.076600   -1.638100   -0.327900   -0.136980   -0.165420    0.045940
H     0.914800    0.844300    1.511000   -0.144040   -0.190020    0.060920
H     2.370500    0.286900    0.595300   -0.023800   -0.339540   -0.042320
H     1.020600    2.177400   -0.504700   -0.235880   -0.001840    0.473200
H     1.330900    0.734400   -1.549000   -0.161640   -0.456060    0.061920
H    -1.143500    1.664900   -1.530500   -0.052380   -0.040700    0.013420
H    -2.469700   -0.171600   -0.522300   -0.011000   -0.059260    0.037040
16
25  Energy: -906.34884  Freq: 1392.02357
C    -0.815100   -1.095600    0.579700    0.051540    0.049440   -0.044740
C     0.702500   -1.095600    0.579700    0.027840   -0.004400   -0.005200
C     1.250100    0.316600    0.579700    0.006280   -0.037800    0.033440
C     0.779200    1.088900   -0.635700   -0.056220   -0.048340    0.057260
C    -0.677300    0.921500   -0.865500   -0.000160   -0.003360    0.001480
C    -1.390400   -0.071900   -0.326100    0.005400   -0.004020    0.004960
H    -1.185000   -2.112200    0.278100   -0.303460   -0.004180    0.483140
H    -1.192100   -0.901900    1.621200   -0.266540   -0.485140   -0.032800
H     1.077500   -1.647700    1.479900   -0.101660    0.218080    0.174800
H     1.076600   -1.638100   -0.327900   -0.128980    0.184200   -0.172860
H     0.914800    0.844300    1.511000   -0.180600    0.049120   -0.088000
H     2.370500    0.286900    0.595300    0.002240   -0.047000   -0.182860
H     1.020600    2.177400   -0.504700    0.346360   -0.026280   -0.636020
H     1.330900    0.734400   -1.549000    0.226040    0.652700   -0.082020
H    -1.143500    1.664900   -1.530500   -0.014620   -0.009680    0.005820
H    -2.469700   -0.171600   -0.522300    0.008140    0.045940   -0.031800
16
26  Energy: -906.34884  Freq: 1404.68325
C    -0.815100   -1.095600    0.579700    0.026940    0.054160   -0.041940
C     0.702500   -1.095600    0.579700   -0.100500    0.014060    0.013380
C     1.250100    0.316600    0.579700   -0.035380    0.002780   -0.091640
C     0.779200    1.088900   -0.635700   -0.056640   -0.018060    0.006120
C    -0.677300    0.921500   -0.865500    0.014320   -0.015140    0.015660
C    -1.390400   -0.071900   -0.326100    0.019760   -0.004360    0.008120
H    -1.185000   -2.112200    0.278100   -0.043100   -0.031940    0.267200
H    -1.192100   -0.901900    1.621200   -0.067880   -0.258820    0.003280
H     1.077500   -1.647700    1.479900    0.359100   -0.273860   -0.334620
H     1.076600   -1.638100   -0.327900    0.346680   -0.208260    0.295920
H     0.914800    0.844300    1.511000    0.634200   -0.023360    0.203720
H     2.370500    0.286900    0.595300   -0.017660    0.304980    0.679400
H     1.020600    2.177400   -0.504700    0.173940   -0.047180   -0.083080
H     1.330900    0.734400   -1.549000    0.121620    0.130540    0.037960
H    -1.143500    1.664900   -1.530500    0.038180   -0.005500    0.010800
H    -2.469700   -0.171600   -0.522300    0.022020    0.015060   -0.004700
16
27  Energy: -906.34884  Freq: 1406.80426
C    -0.815100   -1.095600    0.579700    0.047900    0.011880   -0.000540
C     0.702500   -1.095600    0.579700    0.019100   -0.088460   -0.005260
C     1.250100    0.316600    0.579700   -0.037660   -0.069660   -0.017640
C     0.779200    1.088900   -0.635700    0.017120    0.049040   -0.046000
C    -0.677300    0.921500   -0.865500   -0.005380   -0.005820    0.004200
C    -1.390400   -0.071900   -0.326100   -0.013620   -0.005240    0.001260
H    -1.185000   -2.112200    0.278100   -0.068220    0.013380    0.101280
H    -1.192100   -0.901900    1.621200   -0.097420   -0.116780   -0.024500
H     1.077500   -1.647700    1.479900   -0.264100    0.515380    0.452600
H     1.076600   -1.638100   -0.327900   -0.248140    0.507180   -0.441780
H     0.914800    0.844300    1.511000    0.530180    0.160220    0.073800
H     2.370500    0.286900    0.595300   -0.012840    0.362300    0.413220
H     1.020600    2.177400   -0.504700   -0.146440    0.036580    0.209880
H     1.330900    0.734400   -1.549000   -0.079240   -0.277460    0.038100
H    -1.143500    1.664900   -1.530500    0.067960    0.029840   -0.009600
H    -2.469700   -0.171600   -0.522300   -0.009120    0.059380   -0.050700
16
28  Energy: -906.34884  Freq: 1413.14241
C    -0.815100   -1.095600    0.579700   -0.169340   -0.002760   -0.033740
C     0.702500   -1.095600    0.579700    0.236760    0.209480   -0.011840
C     1.250100    0.316600    0.579700   -0.076660   -0.238000    0.071480
C     0.779200    1.088900   -0.635700   -0.063360    0.061740   -0.063380
C    -0.677300    0.921500   -0.865500    0.031140   -0.010560    0.018020
C    -1.390400   -0.071900   -0.326100    0.037360   -0.003700    0.009480
H    -1.185000   -2.112200    0.278100   -0.077940   -0.008560   -0.025640
H    -1.192100   -0.901900    1.621200    0.116160    0.037000    0.047880
H     1.077500   -1.647700    1.479900   -0.157320   -0.192000   -0.077340
H     1.076600   -1.638100   -0.327900   -0.268980   -0.321040    0.086820
H     0.914800    0.844300    1.511000    0.265340    0.276840   -0.076260
H     2.370500    0.286900    0.595300   -0.039940    0.131480    0.136720
H     1.020600    2.177400   -0.504700   -0.028620    0.050880   -0.176980
H     1.330900    0.734400   -1.549000    0.039200    0.016920    0.017480
H    -1.143500    1.664900   -1.530500    0.180860    0.069160   -0.004920
H    -2.469700   -0.171600   -0.522300    0.020180   -0.253440    0.191440
16
29  Energy: -906.34884  Freq: 1421.2903
C    -0.815100   -1.095600    0.579700    0.109960    0.014740   -0.002820
C     0.702500   -1.095600    0.579700   -0.132940    0.029680   -0.029180
C     1.250100    0.316600    0.579700    0.063780   -0.148420    0.148120
C     0.779200    1.088900   -0.635700   -0.040280    0.100340   -0.119680
C    -0.677300    0.921500   -0.865500   -0.024380   -0.021560    0.012800
C    -1.390400   -0.071900   -0.326100   -0.006680   -0.029000    0.021020
H    -1.185000   -2.112200    0.278100   -0.193540    0.074560    0.103820
H    -1.192100   -0.901900    1.621200   -0.201980   -0.099400   -0.074100
H     1.077500   -1.647700    1.479900    0.354280    0.124040   -0.133760
H     1.076600   -1.638100   -0.327900    0.264720   -0.061960    0.165940
H     0.914800    0.844300    1.511000   -0.230140    0.249800   -0.204620
H     2.370500    0.286900    0.595300    0.055220    0.282860   -0.353500
H     1.020600    2.177400   -0.504700   -0.009000    0.026740    0.206660
H     1.330900    0.734400   -1.549000    0.052520   -0.245980    0.099960
H    -1.143500    1.664900   -1.530500    0.265300    0.123800   -0.036300
H    -2.469700   -0.171600   -0.522300    0.006340    0.171780   -0.134840
16
30  Energy: -906.34884  Freq: 1439.33334
C    -0.815100   -1.095600    0.579700    0.153060   -0.095280    0.079640
C     0.702500   -1.095600    0.579700   -0.008580    0.102380   -0.014640
C     1.250100    0.316600    0.579700   -0.070080   -0.067000   -0.034540
C     0.779200    1.088900   -0.635700    0.174360   -0.034680    0.108380
C    -0.677300    0.921500   -0.865500   -0.052000    0.033600   -0.042240
C    -1.390400   -0.071900   -0.326100   -0.062760    0.006940   -0.017600
H    -1.185000   -2.112200    0.278100   -0.363360    0.159660   -0.129560
H    -1.192100   -0.901900    1.621200   -0.272680    0.129600   -0.115700
H     1.077500   -1.647700    1.479900   -0.193920   -0.211560   -0.101860
H     1.076600   -1.638100   -0.327900   -0.049100   -0.167240    0.104740
H     0.914800    0.844300    1.511000    0.151720    0.110500   -0.031280
H     2.370500    0.286900    0.595300   -0.036200    0.290200   -0.048800
H     1.020600    2.177400   -0.504700   -0.314580    0.113020   -0.262500
H     1.330900    0.734400   -1.549000   -0.243700    0.074120   -0.185620
H    -1.143500    1.664900   -1.530500   -0.225180   -0.054020   -0.008860
H    -2.469700   -0.171600   -0.522300   -0.049680    0.199920   -0.162060
16
31  Energy: -906.34884  Freq: 1469.50162
C    -0.815100   -1.095600    0.579700    0.139920   -0.149940    0.129840
C     0.702500   -1.095600    0.579700   -0.023860    0.028220   -0.019420
C     1.250100    0.316600    0.579700    0.033400   -0.002880    0.015520
C     0.779200    1.088900   -0.635700   -0.216400   -0.000080   -0.072920
C    -0.677300    0.921500   -0.865500    0.223980    0.022860    0.041180
C    -1.390400   -0.071900   -0.326100   -0.101520    0.153740   -0.137320
H    -1.185000   -2.112200    0.278100   -0.182980    0.065560   -0.138960
H    -1.192100   -0.901900    1.621200   -0.146820    0.134780   -0.046920
H     1.077500   -1.647700    1.479900   -0.205920   -0.031540    0.043260
H     1.076600   -1.638100   -0.327900   -0.065340   -0.034580   -0.002020
H     0.914800    0.844300    1.511000    0.005260   -0.042260    0.027480
H     2.370500    0.286900    0.595300    0.010840   -0.097900    0.171220
H     1.020600    2.177400   -0.504700    0.179720   -0.088620    0.070720
H     1.330900    0.734400   -1.549000    0.141220    0.020960    0.111340
H    -1.143500    1.664900   -1.530500   -0.310980   -0.231280    0.080280
H    -2.469700   -0.171600   -0.522300   -0.086580   -0.313940    0.197500
16
32  Energy: -906.34884  Freq: 1883.91747
C    -0.815100   -1.095600    0.579700   -0.011460    0.059160   -0.045480
C     0.702500   -1.095600    0.579700    0.000480   -0.005760    0.003220
C     1.250100    0.316600    0.579700    0.005260    0.003500   -0.000220
C     0.779200    1.088900   -0.635700   -0.068180   -0.024520    0.000000
C    -0.677300    0.921500   -0.865500    0.334740    0.348760   -0.169660
C    -1.390400   -0.071900   -0.326100   -0.206020   -0.404980    0.243160
H    -1.185000   -2.112200    0.278100   -0.075660    0.054760   -0.104900
H    -1.192100   -0.901900    1.621200   -0.059560    0.075080   -0.025200
H     1.077500   -1.647700    1.479900    0.035320    0.010300   -0.008940
H     1.076600   -1.638100   -0.327900    0.006740    0.005280   -0.000720
H     0.914800    0.844300    1.511000   -0.001400   -0.005280    0.002720
H     2.370500    0.286900    0.595300   -0.001680   -0.023140    0.028840
H     1.020600    2.177400   -0.504700   -0.141380    0.036040   -0.018060
H     1.330900    0.734400   -1.549000   -0.072180   -0.015280   -0.049480
H    -1.143500    1.664900   -1.530500   -0.135860    0.126260   -0.120500
H    -2.469700   -0.171600   -0.522300   -0.207920    0.019940   -0.073000
16
33  Energy: -906.34884  Freq: 3003.1063
C    -0.815100   -1.095600    0.579700    0.004460   -0.069420   -0.085300
C     0.702500   -1.095600    0.579700   -0.002640    0.001960    0.044700
C     1.250100    0.316600    0.579700    0.016620   -0.006960   -0.012300
C     0.779200    1.088900   -0.635700   -0.006820    0.023240    0.019120
C    -0.677300    0.921500   -0.865500   -0.000700   -0.000020    0.000720
C    -1.390400   -0.071900   -0.326100    0.000980   -0.000820   -0.003520
H    -1.185000   -2.112200    0.278100    0.279540    0.728660    0.178580
H    -1.192100   -0.901900    1.621200   -0.345960    0.141740    0.932100
H     1.077500   -1.647700    1.479900   -0.106680    0.160220   -0.233660
H     1.076600   -1.638100   -0.327900    0.153220   -0.232160   -0.366300
H     0.914800    0.844300    1.511000   -0.065200    0.111300    0.196140
H     2.370500    0.286900    0.595300   -0.136360   -0.000660   -0.008460
H     1.020600    2.177400   -0.504700   -0.052380   -0.204340   -0.015520
H     1.330900    0.734400   -1.549000    0.149400   -0.085440   -0.239780
H    -1.143500    1.664900   -1.530500   -0.002220    0.004620   -0.003760
H    -2.469700   -0.171600   -0.522300   -0.015080   -0.003720   -0.003440
16
34  Energy: -906.34884  Freq: 3005.95536
C    -0.815100   -1.095600    0.579700   -0.001880    0.025620    0.031080
C     0.702500   -1.095600    0.579700    0.000320   -0.000100   -0.004240
C     1.250100    0.316600    0.579700    0.033240   -0.013920   -0.024780
C     0.779200    1.088900   -0.635700   -0.024360    0.085820    0.071300
C    -0.677300    0.921500   -0.865500   -0.001940    0.001160    0.003300
C    -1.390400   -0.071900   -0.326100   -0.000360    0.000740    0.001360
H    -1.185000   -2.112200    0.278100   -0.104980   -0.273920   -0.067600
H    -1.192100   -0.901900    1.621200    0.123840   -0.050000   -0.331720
H     1.077500   -1.647700    1.479900    0.014900   -0.022560    0.034620
H     1.076600   -1.638100   -0.327900   -0.006740    0.016080    0.022640
H     0.914800    0.844300    1.511000   -0.121620    0.213280    0.364000
H     2.370500    0.286900    0.595300   -0.300500   -0.000300   -0.017020
H     1.020600    2.177400   -0.504700   -0.199120   -0.780180   -0.060640
H     1.330900    0.734400   -1.549000    0.537300   -0.305400   -0.862980
H    -1.143500    1.664900   -1.530500   -0.008120    0.017640   -0.012140
H    -2.469700   -0.171600   -0.522300    0.005140    0.001660    0.001560
16
35  Energy: -906.34884  Freq: 3025.16938
C    -0.815100   -1.095600    0.579700   -0.000260    0.024860    0.027900
C     0.702500   -1.095600    0.579700   -0.001160    0.004380    0.072680
C     1.250100    0.316600    0.579700    0.059660   -0.026580   -0.041000
C     0.779200    1.088900   -0.635700    0.008060   -0.033080   -0.024800
C    -0.677300    0.921500   -0.865500   -0.000400   -0.000600   -0.001160
C    -1.390400   -0.071900   -0.326100   -0.000480    0.000980    0.000460
H    -1.185000   -2.112200    0.278100   -0.109360   -0.283680   -0.072680
H    -1.192100   -0.901900    1.621200    0.100360   -0.036000   -0.253320
H     1.077500   -1.647700    1.479900   -0.184580    0.272140   -0.400480
H     1.076600   -1.638100   -0.327900    0.234200   -0.330980   -0.523580
H     0.914800    0.844300    1.511000   -0.183580    0.320700    0.577800
H     2.370500    0.286900    0.595300   -0.562660    0.001660   -0.030920
H     1.020600    2.177400   -0.504700    0.081860    0.331440    0.027700
H     1.330900    0.734400   -1.549000   -0.161480    0.086940    0.264880
H    -1.143500    1.664900   -1.530500    0.002040   -0.005160    0.003680
H    -2.469700   -0.171600   -0.522300    0.003820    0.001080    0.000620
16
36  Energy: -906.34884  Freq: 3036.20187
C    -0.815100   -1.095600    0.579700   -0.002420   -0.019740   -0.020940
C     0.702500   -1.095600    0.579700    0.000800    0.001300   -0.088100
C     1.250100    0.316600    0.579700    0.067480   -0.023900   -0.041340
C     0.779200    1.088900   -0.635700    0.005380   -0.022800   -0.013800
C    -0.677300    0.921500   -0.865500   -0.000600   -0.000360   -0.001040
C    -1.390400   -0.071900   -0.326100    0.000720   -0.001000   -0.000280
H    -1.185000   -2.112200    0.278100    0.087960    0.229780    0.059840
H    -1.192100   -0.901900    1.621200   -0.071480    0.022640    0.171120
H     1.077500   -1.647700    1.479900    0.254540   -0.373000    0.562440
H     1.076600   -1.638100   -0.327900   -0.235000    0.346940    0.525460
H     0.914800    0.844300    1.511000   -0.154140    0.293340    0.512520
H     2.370500    0.286900    0.595300   -0.694540    0.006740   -0.032300
H     1.020600    2.177400   -0.504700    0.055200    0.225520    0.020000
H     1.330900    0.734400   -1.549000   -0.090700    0.045820    0.151660
H    -1.143500    1.664900   -1.530500    0.001380   -0.003760    0.002260
H    -2.469700   -0.171600   -0.522300   -0.003580   -0.001240   -0.000880
16
37  Energy: -906.34884  Freq: 3081.98144
C    -0.815100   -1.095600    0.579700   -0.057960   -0.073640    0.049020
C     0.702500   -1.095600    0.579700   -0.003100   -0.010560    0.012100
C     1.250100    0.316600    0.579700    0.000060   -0.000940   -0.000300
C     0.779200    1.088900   -0.635700   -0.005020   -0.005620    0.003980
C    -0.677300    0.921500   -0.865500    0.001260    0.001620   -0.000840
C    -1.390400   -0.071900   -0.326100    0.001720   -0.008800    0.007200
H    -1.185000   -2.112200    0.278100    0.420640    1.203280    0.390360
H    -1.192100   -0.901900    1.621200    0.357080   -0.233140   -1.048420
H     1.077500   -1.647700    1.479900   -0.070160    0.097260   -0.160980
H     1.076600   -1.638100   -0.327900   -0.003640    0.005760    0.023560
H     0.914800    0.844300    1.511000   -0.007100    0.009460    0.017240
H     2.370500    0.286900    0.595300    0.020720   -0.000260    0.000260
H     1.020600    2.177400   -0.504700    0.022020    0.107540    0.015180
H     1.330900    0.734400   -1.549000    0.042740   -0.031620   -0.072220
H    -1.143500    1.664900   -1.530500   -0.006700    0.012940   -0.010860
H    -2.469700   -0.171600   -0.522300   -0.024340   -0.004180   -0.002060
16
38  Energy: -906.34884  Freq: 3084.88255
C    -0.815100   -1.095600    0.579700    0.004820    0.005900   -0.003900
C     0.702500   -1.095600    0.579700   -0.000620    0.001520   -0.003140
C     1.250100    0.316600    0.579700   -0.016860   -0.007400    0.002300
C     0.779200    1.088900   -0.635700   -0.059140   -0.069700    0.049960
C    -0.677300    0.921500   -0.865500   -0.010700   -0.003680    0.000460
C    -1.390400   -0.071900   -0.326100    0.000700    0.002980   -0.002040
H    -1.185000   -2.112200    0.278100   -0.033160   -0.095600   -0.030940
H    -1.192100   -0.901900    1.621200   -0.028400    0.018520    0.083300
H     1.077500   -1.647700    1.479900    0.010640   -0.014560    0.024600
H     1.076600   -1.638100   -0.327900   -0.003780    0.004880    0.006600
H     0.914800    0.844300    1.511000   -0.029900    0.031460    0.053580
H     2.370500    0.286900    0.595300    0.248140   -0.010020    0.004260
H     1.020600    2.177400   -0.504700    0.268160    1.297900    0.185000
H     1.330900    0.734400   -1.549000    0.512340   -0.379520   -0.865800
H    -1.143500    1.664900   -1.530500    0.007820   -0.017540    0.016060
H    -2.469700   -0.171600   -0.522300    0.022860    0.003500    0.003380
16
39  Energy: -906.34884  Freq: 3095.80126
C    -0.815100   -1.095600    0.579700    0.007440   -0.000020   -0.004440
C     0.702500   -1.095600    0.579700    0.038540   -0.046260    0.012780
C     1.250100    0.316600    0.579700    0.048180    0.016880    0.044900
C     0.779200    1.088900   -0.635700   -0.003260   -0.003820    0.011620
C    -0.677300    0.921500   -0.865500   -0.001900   -0.000600    0.000040
C    -1.390400   -0.071900   -0.326100   -0.000240    0.001240   -0.001000
H    -1.185000   -2.112200    0.278100   -0.013420   -0.044360   -0.015160
H    -1.192100   -0.901900    1.621200   -0.029660    0.016240    0.083880
H     1.077500   -1.647700    1.479900   -0.262900    0.392180   -0.668080
H     1.076600   -1.638100   -0.327900   -0.196240    0.282720    0.521000
H     0.914800    0.844300    1.511000    0.241960   -0.333160   -0.587800
H     2.370500    0.286900    0.595300   -0.878280    0.031540    0.008020
H     1.020600    2.177400   -0.504700    0.017740    0.086100    0.015560
H     1.330900    0.734400   -1.549000    0.068920   -0.046280   -0.115080
H    -1.143500    1.664900   -1.530500   -0.002780    0.002840   -0.002480
H    -2.469700   -0.171600   -0.522300   -0.003180    0.000340   -0.001200
16
40  Energy: -906.34884  Freq: 3101.04674
C    -0.815100   -1.095600    0.579700    0.009700   -0.000200   -0.006440
C     0.702500   -1.095600    0.579700    0.036720   -0.060980   -0.003600
C     1.250100    0.316600    0.579700   -0.033580   -0.029740   -0.046380
C     0.779200    1.088900   -0.635700    0.002860    0.003120   -0.011600
C    -0.677300    0.921500   -0.865500    0.001360    0.000100    0.000120
C    -1.390400   -0.071900   -0.326100   -0.000580    0.000820   -0.000900
H    -1.185000   -2.112200    0.278100   -0.009680   -0.040120   -0.014900
H    -1.192100   -0.901900    1.621200   -0.038060    0.019080    0.103080
H     1.077500   -1.647700    1.479900   -0.252300    0.368720   -0.649120
H     1.076600   -1.638100   -0.327900   -0.262680    0.384880    0.679880
H     0.914800    0.844300    1.511000   -0.244500    0.356260    0.623220
H     2.370500    0.286900    0.595300    0.685500   -0.032280   -0.011880
H     1.020600    2.177400   -0.504700   -0.012080   -0.058500   -0.013120
H     1.330900    0.734400   -1.549000   -0.060780    0.039240    0.102440
H    -1.143500    1.664900   -1.530500    0.001760   -0.001880    0.001400
H    -2.469700   -0.171600   -0.522300   -0.003360    0.000040   -0.001280
16
41  Energy: -906.34884  Freq: 3170.19523
C    -0.815100   -1.095600    0.579700    0.004960   -0.001120    0.003520
C     0.702500   -1.095600    0.579700   -0.001380    0.000520   -0.000320
C     1.250100    0.316600    0.579700    0.000680   -0.000360    0.000920
C     0.779200    1.088900   -0.635700   -0.004840    0.002220   -0.001140
C    -0.677300    0.921500   -0.865500   -0.032860    0.063420   -0.054920
C    -1.390400   -0.071900   -0.326100    0.111680    0.016000    0.016240
H    -1.185000   -2.112200    0.278100   -0.002840   -0.018100   -0.002460
H    -1.192100   -0.901900    1.621200    0.004460   -0.000840   -0.004800
H     1.077500   -1.647700    1.479900    0.000360   -0.000780    0.001880
H     1.076600   -1.638100   -0.327900    0.000540   -0.000880   -0.001400
H     0.914800    0.844300    1.511000    0.000460   -0.000800   -0.001420
H     2.370500    0.286900    0.595300   -0.000820    0.000180    0.000360
H     1.020600    2.177400   -0.504700   -0.005800   -0.009840   -0.002360
H     1.330900    0.734400   -1.549000    0.006320   -0.003240   -0.012720
H    -1.143500    1.664900   -1.530500    0.494740   -0.792640    0.707520
H    -2.469700   -0.171600   -0.522300   -1.429680   -0.134620   -0.259080
16
42  Energy: -906.34884  Freq: 3183.46197
C    -0.815100   -1.095600    0.579700    0.004460    0.002260    0.000340
C     0.702500   -1.095600    0.579700   -0.001200    0.000860   -0.000680
C     1.250100    0.316600    0.579700   -0.001640    0.000260   -0.001120
C     0.779200    1.088900   -0.635700    0.001520   -0.005160    0.002580
C    -0.677300    0.921500   -0.865500    0.046100   -0.083340    0.072740
C    -1.390400   -0.071900   -0.326100    0.095520    0.012120    0.015160
H    -1.185000   -2.112200    0.278100   -0.008220   -0.029740   -0.006940
H    -1.192100   -0.901900    1.621200   -0.001840    0.003000    0.009660
H     1.077500   -1.647700    1.479900    0.001800   -0.003340    0.005460
H     1.076600   -1.638100   -0.327900    0.000260   -0.000580   -0.001360
H     0.914800    0.844300    1.511000   -0.000840    0.000880    0.001360
H     2.370500    0.286900    0.595300    0.007320    0.000000   -0.000360
H     1.020600    2.177400   -0.504700    0.011780    0.035300    0.005600
H     1.330900    0.734400   -1.549000    0.000380   -0.003020   -0.000660
H    -1.143500    1.664900   -1.530500   -0.603540    0.977580   -0.870960
H    -2.469700   -0.171600   -0.522300   -1.132120   -0.110280   -0.202360
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnits="1/cm" yUnits="TRANSMITTANCE" >
<PeakData id="1" title="HC=CH - asymmetric stretch (~3063 cm-1)" peakShape="broad" model="2.41" xMax="3083" xMin="3043"  yMax="1" yMin="0" />
<PeakData id="2" title="HC=CH - symmetric stretch (~3024 cm-1)" peakShape="broad" model="2.42" xMax="3040" xMin="3010"  yMax="1" yMin="0" />
<PeakData id="3" title="C=C stretch (~1654 cm-1)" peakShape="broad" model="2.32" xMax="1674" xMin="1634"  yMax="1" yMin="0" />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 3.597E-03
##YFACTOR= 9.562E-07
##FIRSTX= 403
##FIRSTY= 0.6697
##LASTX= 4000
##NPOINTS= 3598
##XYDATA= (X++(Y..Y))
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1110926I10688r41q37I08910
1112038I08910  $$checkpoint
##END=
##TITLE= cyclohexanol $$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/DocManager Library v 5.00
##DATE=14 Mar 2001 17:03:40
##DATA TYPE=INFRARED SPECTRUM
##DATA CLASS=XYDATA
##BLOCK_ID=3
##ORIGIN=Dept of Chemistry, UWI, JAMAICA
##OWNER=copyright UWI, Mona, JAMAICA 2001
##SPECTROMETER/DATA SYSTEM=PERKIN-ELMER 1000 FT-IR
##$MODELS=
<Models>
 <ModelData id="cyclohexanol" type="MOL">
cyclohexanol
RLDSViewer          3D                             0

 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.2005    0.6341    0.4269 O   0  0  0  0  0  0  0  0  0  1
    1.5609    0.6341    0.4269 C   0  0  0  0  0  0  0  0  0  2
    0.1648    1.2194    0.4269 C   0  0  0  0  0  0  0  0  0  3
   -0.8810    0.1121    0.5221 C   0  0  0  0  0  0  0  0  0  4
   -0.7203   -0.8958   -0.6119 C   0  0  0  0  0  0  0  0  0  5
    0.6806   -1.4690   -0.6089 C   0  0  0  0  0  0  0  0  0  6
    1.7312   -0.3797   -0.6867 C   0  0  0  0  0  0  0  0  0  7
   -2.2679    1.3391    1.0809 H   0  0  0  0  0  0  0  0  0  8
    2.3104    1.4584    0.3034 H   0  0  0  0  0  0  0  0  0  9
    1.7605    0.1416    1.4149 H   0  0  0  0  0  0  0  0  0 10
   -0.0070    1.8059   -0.5129 H   0  0  0  0  0  0  0  0  0 11
    0.0464    1.9229    1.2911 H   0  0  0  0  0  0  0  0  0 12
   -0.7722   -0.4165    1.5132 H   0  0  0  0  0  0  0  0  0 13
   -0.9310   -0.3867   -1.5877 H   0  0  0  0  0  0  0  0  0 14
   -1.4754   -1.7135   -0.4871 H   0  0  0  0  0  0  0  0  0 15
    0.7976   -2.1644   -1.4805 H   0  0  0  0  0  0  0  0  0 16
    0.8368   -2.0711    0.3248 H   0  0  0  0  0  0  0  0  0 17
    2.7519   -0.8384   -0.6224 H   0  0  0  0  0  0  0  0  0 18
    1.6564    0.1401   -1.6780 H   0  0  0  0  0  0  0  0  0 19
  1  8  1  0  0  0
  1  4  1  0  0  0
  2  3  1  0  0  0
  2 10  1  0  0  0
  2  9  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 11  1  0  0  0
  4 13  1  0  0  0
  4  5  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
M  END
</ModelData>
 <ModelData id="3" type="XYZVIB" vibrationScale="0.1" baseModel="cyclohexanol">
19
1  Energy: -1255.48132  Freq: 3501.58366
O    -2.200500    0.634100    0.426900   -0.008180    0.101020    0.094360
C     1.560900    0.634100    0.426900    0.000180    0.000160    0.000020
C     0.164800    1.219400    0.426900   -0.000700   -0.000500   -0.000060
C    -0.881000    0.112100    0.522100   -0.008700    0.005920    0.002640
C    -0.720300   -0.895800   -0.611900    0.001440   -0.001240   -0.000780
C     0.680600   -1.469000   -0.608900    0.000000   -0.000160   -0.000160
C     1.731200   -0.379700   -0.686700   -0.000040    0.000000    0.000000
H    -2.267900    1.339100    1.080900    0.224160   -1.658160   -1.512200
H     2.310400    1.458400    0.303400    0.000620   -0.000360   -0.000060
H     1.760500    0.141600    1.414900   -0.000140   -0.000040   -0.000340
H    -0.007000    1.805900   -0.512900   -0.000180   -0.000420    0.000820
H     0.046400    1.922900    1.291100   -0.002520    0.000600    0.002040
H    -0.772200   -0.416500    1.513200    0.000880    0.005700   -0.005840
H    -0.931000   -0.386700   -1.587700    0.000280    0.000340   -0.001940
H    -1.475400   -1.713500   -0.487100   -0.000200   -0.001480    0.000060
H     0.797600   -2.164400   -1.480500    0.000280   -0.000060    0.000120
H     0.836800   -2.071100    0.324800   -0.000300    0.000560   -0.000520
H     2.751900   -0.838400   -0.622400    0.000080   -0.000040   -0.000020
H     1.656400    0.140100   -1.678000   -0.000040   -0.000060    0.000160
19
2  Energy: -1255.48132  Freq: 3107.65977
O    -2.200500    0.634100    0.426900    0.000320   -0.000220    0.000340
C     1.560900    0.634100    0.426900    0.001320   -0.000080    0.002900
C     0.164800    1.219400    0.426900    0.000540   -0.004900    0.001180
C    -0.881000    0.112100    0.522100    0.001880    0.001780    0.012680
C    -0.720300   -0.895800   -0.611900    0.072680    0.023280    0.060900
C     0.680600   -1.469000   -0.608900    0.011320   -0.021520    0.010360
C     1.731200   -0.379700   -0.686700   -0.006200   -0.003220    0.007180
H    -2.267900    1.339100    1.080900    0.000020    0.001580    0.001780
H     2.310400    1.458400    0.303400   -0.011100   -0.012800    0.003420
H     1.760500    0.141600    1.414900   -0.006740    0.016060   -0.032960
H    -0.007000    1.805900   -0.512900   -0.007520    0.027900   -0.044880
H     0.046400    1.922900    1.291100   -0.004080    0.020720    0.029560
H    -0.772200   -0.416500    1.513200   -0.008900    0.043840   -0.089100
H    -0.931000   -0.386700   -1.587700   -0.181100    0.523440   -0.965360
H    -1.475400   -1.713500   -0.487100   -0.757560   -0.848460    0.156700
H     0.797600   -2.164400   -1.480500   -0.014240    0.104780    0.148660
H     0.836800   -2.071100    0.324800   -0.044580    0.164040   -0.259440
H     2.751900   -0.838400   -0.622400    0.066880   -0.033660    0.007800
H     1.656400    0.140100   -1.678000   -0.007740    0.051560   -0.095880
19
3  Energy: -1255.48132  Freq: 3101.70677
O    -2.200500    0.634100    0.426900   -0.000160    0.000260   -0.000160
C     1.560900    0.634100    0.426900   -0.034680   -0.006240   -0.035880
C     0.164800    1.219400    0.426900   -0.017160    0.058360   -0.009520
C    -0.881000    0.112100    0.522100    0.002500    0.007260   -0.003660
C    -0.720300   -0.895800   -0.611900    0.006100    0.003860    0.003580
C     0.680600   -1.469000   -0.608900    0.001160    0.010800   -0.003160
C     1.731200   -0.379700   -0.686700    0.021820    0.001180   -0.028780
H    -2.267900    1.339100    1.080900    0.002300    0.000280   -0.000700
H     2.310400    1.458400    0.303400    0.329400    0.376260   -0.073640
H     1.760500    0.141600    1.414900    0.097220   -0.269060    0.521300
H    -0.007000    1.805900   -0.512900    0.109600   -0.372020    0.630200
H     0.046400    1.922900    1.291100    0.061520   -0.392980   -0.518660
H    -0.772200   -0.416500    1.513200    0.004140   -0.030500    0.054000
H    -0.931000   -0.386700   -1.587700   -0.011760    0.040600   -0.071740
H    -1.475400   -1.713500   -0.487100   -0.081960   -0.090280    0.015000
H     0.797600   -2.164400   -1.480500    0.010380   -0.052040   -0.073280
H     0.836800   -2.071100    0.324800    0.016420   -0.067200    0.106660
H     2.751900   -0.838400   -0.622400   -0.330080    0.153160   -0.034960
H     1.656400    0.140100   -1.678000    0.036780   -0.196660    0.371160
19
4  Energy: -1255.48132  Freq: 3098.76639
O    -2.200500    0.634100    0.426900   -0.000240    0.000220   -0.000140
C     1.560900    0.634100    0.426900    0.002120    0.007600    0.010560
C     0.164800    1.219400    0.426900   -0.009080    0.046060   -0.001740
C    -0.881000    0.112100    0.522100    0.001020    0.005200   -0.004260
C    -0.720300   -0.895800   -0.611900   -0.006100   -0.007600   -0.004420
C     0.680600   -1.469000   -0.608900    0.001840   -0.034080    0.005160
C     1.731200   -0.379700   -0.686700   -0.043140   -0.004580    0.041400
H    -2.267900    1.339100    1.080900    0.001740    0.000200   -0.000660
H     2.310400    1.458400    0.303400   -0.074520   -0.079500    0.017500
H     1.760500    0.141600    1.414900   -0.016660    0.050600   -0.101740
H    -0.007000    1.805900   -0.512900    0.079340   -0.273260    0.470920
H     0.046400    1.922900    1.291100    0.056740   -0.343560   -0.447480
H    -0.772200   -0.416500    1.513200    0.005180   -0.029520    0.053320
H    -0.931000   -0.386700   -1.587700    0.010560   -0.040880    0.073600
H    -1.475400   -1.713500   -0.487100    0.103660    0.111400   -0.019460
H     0.797600   -2.164400   -1.480500   -0.037300    0.210420    0.285940
H     0.836800   -2.071100    0.324800   -0.053100    0.207600   -0.338860
H     2.751900   -0.838400   -0.622400    0.628300   -0.293500    0.059500
H     1.656400    0.140100   -1.678000   -0.064640    0.326580   -0.606460
19
5  Energy: -1255.48132  Freq: 3094.63848
O    -2.200500    0.634100    0.426900   -0.000160    0.000080   -0.000080
C     1.560900    0.634100    0.426900    0.046440    0.024460    0.033280
C     0.164800    1.219400    0.426900   -0.002260    0.032680    0.005360
C    -0.881000    0.112100    0.522100    0.000860    0.003760   -0.001320
C    -0.720300   -0.895800   -0.611900    0.006020    0.008300    0.002740
C     0.680600   -1.469000   -0.608900   -0.006880    0.039660    0.000240
C     1.731200   -0.379700   -0.686700    0.014100    0.005200   -0.004040
H    -2.267900    1.339100    1.080900    0.001700    0.000080   -0.000420
H     2.310400    1.458400    0.303400   -0.541040   -0.606860    0.107660
H     1.760500    0.141600    1.414900   -0.094780    0.300240   -0.564720
H    -0.007000    1.805900   -0.512900    0.048380   -0.167200    0.296140
H     0.046400    1.922900    1.291100    0.046700   -0.274420   -0.352120
H    -0.772200   -0.416500    1.513200    0.002560   -0.014200    0.026020
H    -0.931000   -0.386700   -1.587700   -0.007700    0.034840   -0.059740
H    -1.475400   -1.713500   -0.487100   -0.109060   -0.117800    0.019180
H     0.797600   -2.164400   -1.480500    0.049520   -0.296440   -0.393880
H     0.836800   -2.071100    0.324800    0.061440   -0.232780    0.389000
H     2.751900   -0.838400   -0.622400   -0.163140    0.078380   -0.012580
H     1.656400    0.140100   -1.678000    0.013880   -0.064300    0.114940
19
6  Energy: -1255.48132  Freq: 3093.2995
O    -2.200500    0.634100    0.426900   -0.000080    0.000040    0.000000
C     1.560900    0.634100    0.426900    0.024340    0.011800    0.011320
C     0.164800    1.219400    0.426900    0.000440    0.007740    0.003260
C    -0.881000    0.112100    0.522100   -0.000880    0.000660   -0.000740
C    -0.720300   -0.895800   -0.611900   -0.006540   -0.012120   -0.002000
C     0.680600   -1.469000   -0.608900    0.015380   -0.061420   -0.008080
C     1.731200   -0.379700   -0.686700    0.040440   -0.008440   -0.023760
H    -2.267900    1.339100    1.080900    0.000180    0.000220    0.000040
H     2.310400    1.458400    0.303400   -0.261920   -0.294080    0.050420
H     1.760500    0.141600    1.414900   -0.037780    0.125980   -0.233480
H    -0.007000    1.805900   -0.512900    0.008280   -0.028360    0.052860
H     0.046400    1.922900    1.291100    0.011820   -0.068020   -0.086420
H    -0.772200   -0.416500    1.513200    0.001440   -0.006300    0.011120
H    -0.931000   -0.386700   -1.587700    0.003180   -0.026580    0.042800
H    -1.475400   -1.713500   -0.487100    0.126200    0.135300   -0.021840
H     0.797600   -2.164400   -1.480500   -0.081860    0.498000    0.655780
H     0.836800   -2.071100    0.324800   -0.089280    0.335760   -0.569600
H     2.751900   -0.838400   -0.622400   -0.602140    0.275000   -0.049700
H     1.656400    0.140100   -1.678000    0.050940   -0.211160    0.386600
19
7  Energy: -1255.48132  Freq: 3043.36621
O    -2.200500    0.634100    0.426900    0.001640   -0.001380    0.001140
C     1.560900    0.634100    0.426900   -0.009300   -0.019600    0.015160
C     0.164800    1.219400    0.426900   -0.000940    0.005320    0.041300
C    -0.881000    0.112100    0.522100    0.002020   -0.016620    0.031020
C    -0.720300   -0.895800   -0.611900   -0.026860   -0.060060    0.051660
C     0.680600   -1.469000   -0.608900   -0.000540    0.005460    0.040400
C     1.731200   -0.379700   -0.686700    0.018960   -0.014840    0.015600
H    -2.267900    1.339100    1.080900    0.002960   -0.000140    0.001600
H     2.310400    1.458400    0.303400    0.161720    0.172640   -0.019340
H     1.760500    0.141600    1.414900   -0.039340    0.068560   -0.152440
H    -0.007000    1.805900   -0.512900   -0.043360    0.159020   -0.223220
H     0.046400    1.922900    1.291100    0.040020   -0.240380   -0.277260
H    -0.772200   -0.416500    1.513200   -0.047660    0.207340   -0.391020
H    -0.931000   -0.386700   -1.587700   -0.141580    0.272080   -0.566240
H    -1.475400   -1.713500   -0.487100    0.467640    0.491420   -0.051220
H     0.797600   -2.164400   -1.480500    0.041680   -0.244380   -0.288660
H     0.836800   -2.071100    0.324800   -0.039740    0.145740   -0.195820
H     2.751900   -0.838400   -0.622400   -0.228080    0.099120   -0.006660
H     1.656400    0.140100   -1.678000   -0.001580    0.086800   -0.172880
19
8  Energy: -1255.48132  Freq: 3036.66855
O    -2.200500    0.634100    0.426900    0.000000    0.000040    0.000020
C     1.560900    0.634100    0.426900   -0.020540   -0.046940    0.039840
C     0.164800    1.219400    0.426900   -0.000320    0.005760    0.064880
C    -0.881000    0.112100    0.522100    0.001260    0.001680    0.001800
C    -0.720300   -0.895800   -0.611900    0.016840    0.043240   -0.037860
C     0.680600   -1.469000   -0.608900    0.001740   -0.000380   -0.011120
C     1.731200   -0.379700   -0.686700    0.023420   -0.023240    0.022000
H    -2.267900    1.339100    1.080900    0.002020   -0.000620   -0.000220
H     2.310400    1.458400    0.303400    0.370440    0.393660   -0.041160
H     1.760500    0.141600    1.414900   -0.103960    0.196720   -0.426080
H    -0.007000    1.805900   -0.512900   -0.078860    0.268220   -0.387280
H     0.046400    1.922900    1.291100    0.060880   -0.363640   -0.416520
H    -0.772200   -0.416500    1.513200    0.001260    0.011000   -0.008240
H    -0.931000   -0.386700   -1.587700    0.106840   -0.214120    0.437140
H    -1.475400   -1.713500   -0.487100   -0.321860   -0.336380    0.033720
H     0.797600   -2.164400   -1.480500   -0.010580    0.064720    0.075460
H     0.836800   -2.071100    0.324800    0.016200   -0.042560    0.060600
H     2.751900   -0.838400   -0.622400   -0.301080    0.129100   -0.007580
H     1.656400    0.140100   -1.678000   -0.008200    0.130200   -0.267920
19
9  Energy: -1255.48132  Freq: 3033.19673
O    -2.200500    0.634100    0.426900    0.001580   -0.001260    0.001040
C     1.560900    0.634100    0.426900    0.003780    0.014840   -0.010100
C     0.164800    1.219400    0.426900    0.001500    0.003840    0.060840
C    -0.881000    0.112100    0.522100    0.001780   -0.013320    0.028780
C    -0.720300   -0.895800   -0.611900   -0.001500   -0.006300    0.005180
C     0.680600   -1.469000   -0.608900   -0.002420   -0.003440   -0.052300
C     1.731200   -0.379700   -0.686700   -0.044700    0.039540   -0.044680
H    -2.267900    1.339100    1.080900    0.003440   -0.000420    0.001440
H     2.310400    1.458400    0.303400   -0.096880   -0.101680    0.010520
H     1.760500    0.141600    1.414900    0.026120   -0.055860    0.133000
H    -0.007000    1.805900   -0.512900   -0.072300    0.267860   -0.390580
H     0.046400    1.922900    1.291100    0.055080   -0.327000   -0.372120
H    -0.772200   -0.416500    1.513200   -0.044280    0.195980   -0.358540
H    -0.931000   -0.386700   -1.587700   -0.013020    0.030280   -0.070160
H    -1.475400   -1.713500   -0.487100    0.040000    0.041500   -0.003660
H     0.797600   -2.164400   -1.480500   -0.048520    0.281260    0.326700
H     0.836800   -2.071100    0.324800    0.053460   -0.227440    0.318660
H     2.751900   -0.838400   -0.622400    0.552120   -0.237360    0.012280
H     1.656400    0.140100   -1.678000    0.015200   -0.265860    0.522280
19
10  Energy: -1255.48132  Freq: 3020.90629
O    -2.200500    0.634100    0.426900    0.000520   -0.000400    0.000320
C     1.560900    0.634100    0.426900    0.018320    0.051060   -0.047220
C     0.164800    1.219400    0.426900    0.001880    0.000960    0.042000
C    -0.881000    0.112100    0.522100    0.000660   -0.004620    0.008820
C    -0.720300   -0.895800   -0.611900    0.008460    0.027140   -0.023780
C     0.680600   -1.469000   -0.608900    0.002220   -0.000120    0.067240
C     1.731200   -0.379700   -0.686700    0.004280   -0.002860    0.004740
H    -2.267900    1.339100    1.080900    0.001600   -0.000400    0.000280
H     2.310400    1.458400    0.303400   -0.354500   -0.372760    0.034200
H     1.760500    0.141600    1.414900    0.131260   -0.274700    0.582320
H    -0.007000    1.805900   -0.512900   -0.056260    0.212360   -0.317200
H     0.046400    1.922900    1.291100    0.034500   -0.203380   -0.228380
H    -0.772200   -0.416500    1.513200   -0.014200    0.066620   -0.117560
H    -0.931000   -0.386700   -1.587700    0.072900   -0.157220    0.319660
H    -1.475400   -1.713500   -0.487100   -0.176560   -0.182680    0.016620
H     0.797600   -2.164400   -1.480500    0.055880   -0.324620   -0.370980
H     0.836800   -2.071100    0.324800   -0.084480    0.336720   -0.486760
H     2.751900   -0.838400   -0.622400   -0.045220    0.019260   -0.000700
H     1.656400    0.140100   -1.678000   -0.000100    0.034320   -0.053700
19
11  Energy: -1255.48132  Freq: 3016.16833
O    -2.200500    0.634100    0.426900   -0.002660    0.001980   -0.001520
C     1.560900    0.634100    0.426900   -0.011700   -0.031860    0.029980
C     0.164800    1.219400    0.426900    0.001900    0.000740    0.010060
C    -0.881000    0.112100    0.522100   -0.002960    0.020900   -0.040460
C    -0.720300   -0.895800   -0.611900    0.000280   -0.002320    0.000520
C     0.680600   -1.469000   -0.608900    0.001720   -0.000560    0.059940
C     1.731200   -0.379700   -0.686700   -0.038280    0.037980   -0.044180
H    -2.267900    1.339100    1.080900   -0.002700    0.000120   -0.002380
H     2.310400    1.458400    0.303400    0.213100    0.223620   -0.019760
H     1.760500    0.141600    1.414900   -0.088580    0.185300   -0.383180
H    -0.007000    1.805900   -0.512900   -0.017820    0.047600   -0.072700
H     0.046400    1.922900    1.291100    0.009780   -0.053920   -0.061480
H    -0.772200   -0.416500    1.513200    0.072100   -0.298940    0.553340
H    -0.931000   -0.386700   -1.587700   -0.005540    0.008580   -0.007940
H    -1.475400   -1.713500   -0.487100    0.014480    0.014580   -0.002180
H     0.797600   -2.164400   -1.480500    0.047540   -0.276380   -0.313940
H     0.836800   -2.071100    0.324800   -0.083680    0.314220   -0.459040
H     2.751900   -0.838400   -0.622400    0.439640   -0.186360    0.004940
H     1.656400    0.140100   -1.678000    0.028000   -0.306260    0.599200
19
12  Energy: -1255.48132  Freq: 3010.16058
O    -2.200500    0.634100    0.426900   -0.004220    0.003140   -0.002380
C     1.560900    0.634100    0.426900    0.006980    0.021740   -0.020580
C     0.164800    1.219400    0.426900    0.004500    0.001300    0.042760
C    -0.881000    0.112100    0.522100   -0.006800    0.033580   -0.062820
C    -0.720300   -0.895800   -0.611900   -0.006520   -0.025660    0.020180
C     0.680600   -1.469000   -0.608900   -0.001360    0.000920   -0.029360
C     1.731200   -0.379700   -0.686700    0.014220   -0.014160    0.016460
H    -2.267900    1.339100    1.080900   -0.003740   -0.000380   -0.003940
H     2.310400    1.458400    0.303400   -0.134800   -0.140300    0.011380
H     1.760500    0.141600    1.414900    0.062720   -0.133980    0.281560
H    -0.007000    1.805900   -0.512900   -0.069440    0.235620   -0.357800
H     0.046400    1.922900    1.291100    0.034040   -0.194400   -0.216540
H    -0.772200   -0.416500    1.513200    0.116100   -0.483820    0.895600
H    -0.931000   -0.386700   -1.587700   -0.073280    0.157340   -0.308560
H    -1.475400   -1.713500   -0.487100    0.148720    0.152420   -0.013680
H     0.797600   -2.164400   -1.480500   -0.022060    0.126640    0.141940
H     0.836800   -2.071100    0.324800    0.042700   -0.166560    0.243320
H     2.751900   -0.838400   -0.622400   -0.153660    0.064780   -0.001060
H     1.656400    0.140100   -1.678000   -0.011540    0.121620   -0.236820
19
13  Energy: -1255.48132  Freq: 1545.16301
O    -2.200500    0.634100    0.426900   -0.090480   -0.039740   -0.083720
C     1.560900    0.634100    0.426900   -0.006100    0.007800   -0.000500
C     0.164800    1.219400    0.426900   -0.012420   -0.053260   -0.015780
C    -0.881000    0.112100    0.522100    0.033960    0.216660    0.175840
C    -0.720300   -0.895800   -0.611900   -0.021180   -0.062620   -0.069300
C     0.680600   -1.469000   -0.608900    0.022940    0.001120    0.005840
C     1.731200   -0.379700   -0.686700   -0.000820    0.002680    0.002360
H    -2.267900    1.339100    1.080900    1.371480   -0.226560    0.346940
H     2.310400    1.458400    0.303400    0.045920   -0.043440   -0.002680
H     1.760500    0.141600    1.414900    0.010080   -0.004200   -0.006900
H    -0.007000    1.805900   -0.512900   -0.024260    0.014720    0.022160
H     0.046400    1.922900    1.291100   -0.193540   -0.099980    0.032140
H    -0.772200   -0.416500    1.513200    0.138340   -0.241140   -0.092360
H    -0.931000   -0.386700   -1.587700    0.014800   -0.023100   -0.037180
H    -1.475400   -1.713500   -0.487100    0.019300   -0.071500   -0.078500
H     0.797600   -2.164400   -1.480500   -0.108340    0.010740   -0.026780
H     0.836800   -2.071100    0.324800   -0.023080   -0.000520    0.008140
H     2.751900   -0.838400   -0.622400   -0.009060   -0.019580   -0.008000
H     1.656400    0.140100   -1.678000   -0.000420   -0.003760   -0.001520
19
14  Energy: -1255.48132  Freq: 1446.75231
O    -2.200500    0.634100    0.426900    0.093460   -0.029140    0.007020
C     1.560900    0.634100    0.426900   -0.025940   -0.011240   -0.010120
C     0.164800    1.219400    0.426900    0.184360    0.038720   -0.003760
C    -0.881000    0.112100    0.522100   -0.282740    0.044640    0.032200
C    -0.720300   -0.895800   -0.611900    0.147920   -0.101180   -0.055980
C     0.680600   -1.469000   -0.608900   -0.038980    0.030000    0.006780
C     1.731200   -0.379700   -0.686700   -0.011980   -0.004640    0.013960
H    -2.267900    1.339100    1.080900   -0.043280    0.010060   -0.025140
H     2.310400    1.458400    0.303400   -0.134140    0.109520    0.015800
H     1.760500    0.141600    1.414900   -0.044200    0.019820    0.015540
H    -0.007000    1.805900   -0.512900   -0.320020   -0.033540    0.046800
H     0.046400    1.922900    1.291100   -0.375700   -0.041280   -0.014900
H    -0.772200   -0.416500    1.513200    0.355740   -0.057900   -0.095760
H    -0.931000   -0.386700   -1.587700   -0.320260    0.127020    0.156240
H    -1.475400   -1.713500   -0.487100   -0.305440    0.322240    0.102000
H     0.797600   -2.164400   -1.480500   -0.079700    0.006360    0.002000
H     0.836800   -2.071100    0.324800   -0.002900   -0.006700   -0.011260
H     2.751900   -0.838400   -0.622400    0.028100    0.071520   -0.092760
H     1.656400    0.140100   -1.678000    0.084480   -0.020340   -0.008520
19
15  Energy: -1255.48132  Freq: 1422.3024
O    -2.200500    0.634100    0.426900   -0.013340    0.005980   -0.001160
C     1.560900    0.634100    0.426900   -0.095160    0.147460    0.120660
C     0.164800    1.219400    0.426900    0.015880   -0.065980   -0.019660
C    -0.881000    0.112100    0.522100    0.012000    0.011020    0.004840
C    -0.720300   -0.895800   -0.611900    0.095220   -0.007680    0.011120
C     0.680600   -1.469000   -0.608900   -0.188980   -0.021980    0.019360
C     1.731200   -0.379700   -0.686700    0.094760   -0.069220   -0.096820
H    -2.267900    1.339100    1.080900   -0.000400    0.003060    0.003820
H     2.310400    1.458400    0.303400    0.201320   -0.204740   -0.330180
H     1.760500    0.141600    1.414900    0.081200   -0.322780   -0.163960
H    -0.007000    1.805900   -0.512900    0.030320    0.121220    0.082840
H     0.046400    1.922900    1.291100    0.199980    0.058060   -0.065660
H    -0.772200   -0.416500    1.513200    0.076480   -0.030720   -0.025900
H    -0.931000   -0.386700   -1.587700   -0.172900   -0.113280   -0.002820
H    -1.475400   -1.713500   -0.487100    0.013720    0.011300   -0.172720
H     0.797600   -2.164400   -1.480500    0.413240    0.167600   -0.062620
H     0.836800   -2.071100    0.324800    0.307940    0.089860    0.007660
H     2.751900   -0.838400   -0.622400    0.074580    0.027080    0.193160
H     1.656400    0.140100   -1.678000   -0.223760    0.174220    0.084520
19
16  Energy: -1255.48132  Freq: 1420.16607
O    -2.200500    0.634100    0.426900   -0.002940   -0.003600   -0.001480
C     1.560900    0.634100    0.426900   -0.125940   -0.015300   -0.030420
C     0.164800    1.219400    0.426900    0.120380   -0.038640   -0.000040
C    -0.881000    0.112100    0.522100   -0.011400   -0.013660   -0.007240
C    -0.720300   -0.895800   -0.611900   -0.057040    0.050400    0.015080
C     0.680600   -1.469000   -0.608900   -0.027680   -0.119720   -0.020620
C     1.731200   -0.379700   -0.686700    0.100420    0.169720    0.071580
H    -2.267900    1.339100    1.080900   -0.018280    0.000940   -0.009920
H     2.310400    1.458400    0.303400    0.167360   -0.223280    0.046600
H     1.760500    0.141600    1.414900    0.267960    0.097440   -0.027660
H    -0.007000    1.805900   -0.512900   -0.195520    0.175260    0.168520
H     0.046400    1.922900    1.291100   -0.234520    0.159320   -0.192300
H    -0.772200   -0.416500    1.513200    0.034840   -0.002920   -0.007200
H    -0.931000   -0.386700   -1.587700    0.193080    0.013240   -0.045620
H    -1.475400   -1.713500   -0.487100    0.215600   -0.190320    0.083100
H     0.797600   -2.164400   -1.480500   -0.050220    0.111280   -0.165800
H     0.836800   -2.071100    0.324800    0.008280    0.231240    0.171300
H     2.751900   -0.838400   -0.622400   -0.159480   -0.421440   -0.194700
H     1.656400    0.140100   -1.678000   -0.167240   -0.284300   -0.140400
19
17  Energy: -1255.48132  Freq: 1411.99687
O    -2.200500    0.634100    0.426900    0.000920   -0.000980    0.001660
C     1.560900    0.634100    0.426900   -0.060500   -0.014280   -0.030840
C     0.164800    1.219400    0.426900    0.017660    0.058780   -0.001940
C    -0.881000    0.112100    0.522100   -0.006740    0.000020    0.003300
C    -0.720300   -0.895800   -0.611900   -0.009100   -0.028620   -0.038200
C     0.680600   -1.469000   -0.608900   -0.042440    0.052780    0.005540
C     1.731200   -0.379700   -0.686700    0.064780    0.005400   -0.043300
H    -2.267900    1.339100    1.080900    0.003700   -0.001180    0.003080
H     2.310400    1.458400    0.303400    0.146240   -0.119280    0.329140
H     1.760500    0.141600    1.414900    0.333800    0.261020    0.040640
H    -0.007000    1.805900   -0.512900    0.013740   -0.320300   -0.223700
H     0.046400    1.922900    1.291100   -0.003320   -0.282720    0.252480
H    -0.772200   -0.416500    1.513200   -0.043420    0.011160    0.007160
H    -0.931000   -0.386700   -1.587700    0.202080    0.224600    0.058060
H    -1.475400   -1.713500   -0.487100    0.083020   -0.049820    0.288520
H     0.797600   -2.164400   -1.480500    0.094780   -0.254020    0.244320
H     0.836800   -2.071100    0.324800    0.100060   -0.307140   -0.236460
H     2.751900   -0.838400   -0.622400   -0.066180   -0.166760    0.385700
H     1.656400    0.140100   -1.678000   -0.446080    0.137060    0.081020
19
18  Energy: -1255.48132  Freq: 1410.78278
O    -2.200500    0.634100    0.426900   -0.024480    0.009180   -0.000100
C     1.560900    0.634100    0.426900   -0.068640    0.002600   -0.040320
C     0.164800    1.219400    0.426900    0.012080   -0.072340    0.004000
C    -0.881000    0.112100    0.522100    0.052280   -0.003720   -0.005540
C    -0.720300   -0.895800   -0.611900    0.041780    0.001820    0.031340
C     0.680600   -1.469000   -0.608900   -0.016200    0.086080   -0.003980
C     1.731200   -0.379700   -0.686700   -0.034680   -0.022780    0.030200
H    -2.267900    1.339100    1.080900   -0.019120    0.005960   -0.001440
H     2.310400    1.458400    0.303400    0.197240   -0.150880    0.400300
H     1.760500    0.141600    1.414900    0.345040    0.254340    0.029880
H    -0.007000    1.805900   -0.512900   -0.020480    0.303260    0.218280
H     0.046400    1.922900    1.291100   -0.045600    0.273740   -0.260660
H    -0.772200   -0.416500    1.513200   -0.008020   -0.006260   -0.000040
H    -0.931000   -0.386700   -1.587700   -0.210660   -0.198500   -0.038840
H    -1.475400   -1.713500   -0.487100   -0.131380    0.099100   -0.281920
H     0.797600   -2.164400   -1.480500    0.079380   -0.336940    0.318400
H     0.836800   -2.071100    0.324800    0.062980   -0.355560   -0.270140
H     2.751900   -0.838400   -0.622400    0.058900    0.122800   -0.269240
H     1.656400    0.140100   -1.678000    0.239840   -0.057480   -0.030220
19
19  Energy: -1255.48132  Freq: 1405.20203
O    -2.200500    0.634100    0.426900   -0.007120    0.005880   -0.001120
C     1.560900    0.634100    0.426900    0.114280   -0.139420   -0.084520
C     0.164800    1.219400    0.426900   -0.092960    0.056380    0.017040
C    -0.881000    0.112100    0.522100    0.023020    0.010660    0.005980
C    -0.720300   -0.895800   -0.611900    0.109420    0.006920    0.031240
C     0.680600   -1.469000   -0.608900   -0.204060   -0.050440   -0.011800
C     1.731200   -0.379700   -0.686700    0.072080    0.170200    0.085440
H    -2.267900    1.339100    1.080900    0.054500   -0.003240    0.017780
H     2.310400    1.458400    0.303400   -0.121600    0.083020   -0.090200
H     1.760500    0.141600    1.414900   -0.225600    0.110100    0.104700
H    -0.007000    1.805900   -0.512900    0.098120   -0.193180   -0.154600
H     0.046400    1.922900    1.291100   -0.070060   -0.142340    0.149040
H    -0.772200   -0.416500    1.513200   -0.003260   -0.003040    0.002640
H    -0.931000   -0.386700   -1.587700   -0.306780   -0.284600   -0.057680
H    -1.475400   -1.713500   -0.487100   -0.004060    0.002460   -0.399340
H     0.797600   -2.164400   -1.480500    0.180900   -0.121980    0.106440
H     0.836800   -2.071100    0.324800    0.296140   -0.028220   -0.074620
H     2.751900   -0.838400   -0.622400    0.019280    0.040000   -0.004820
H     1.656400    0.140100   -1.678000   -0.064020   -0.199340   -0.098540
19
20  Energy: -1255.48132  Freq: 1404.57715
O    -2.200500    0.634100    0.426900    0.001840    0.001600    0.002620
C     1.560900    0.634100    0.426900   -0.059640    0.013480   -0.024320
C     0.164800    1.219400    0.426900   -0.020040    0.038100   -0.005600
C    -0.881000    0.112100    0.522100    0.008760    0.009560    0.001920
C    -0.720300   -0.895800   -0.611900    0.037640    0.005100    0.030520
C     0.680600   -1.469000   -0.608900    0.043040   -0.048680    0.007320
C     1.731200   -0.379700   -0.686700   -0.021620   -0.042900   -0.016520
H    -2.267900    1.339100    1.080900   -0.034200    0.004600   -0.006160
H     2.310400    1.458400    0.303400    0.205140   -0.134980    0.445980
H     1.760500    0.141600    1.414900    0.405340    0.277180    0.033100
H    -0.007000    1.805900   -0.512900    0.096020   -0.296420   -0.221960
H     0.046400    1.922900    1.291100    0.111820   -0.273600    0.249120
H    -0.772200   -0.416500    1.513200   -0.026640   -0.023900   -0.011120
H    -0.931000   -0.386700   -1.587700   -0.329520   -0.246860   -0.037520
H    -1.475400   -1.713500   -0.487100   -0.179580    0.126660   -0.362340
H     0.797600   -2.164400   -1.480500   -0.093020    0.382240   -0.332740
H     0.836800   -2.071100    0.324800   -0.122240    0.385760    0.294180
H     2.751900   -0.838400   -0.622400    0.008500    0.016580   -0.040700
H     1.656400    0.140100   -1.678000    0.070380    0.059280    0.028100
19
21  Energy: -1255.48132  Freq: 1400.67675
O    -2.200500    0.634100    0.426900   -0.016740    0.005700    0.000660
C     1.560900    0.634100    0.426900   -0.057660    0.045160    0.029780
C     0.164800    1.219400    0.426900    0.018520    0.035700   -0.013020
C    -0.881000    0.112100    0.522100    0.027180   -0.005160    0.003600
C    -0.720300   -0.895800   -0.611900    0.002440   -0.020840   -0.040200
C     0.680600   -1.469000   -0.608900   -0.091020   -0.001940    0.004040
C     1.731200   -0.379700   -0.686700   -0.028400   -0.009920    0.058240
H    -2.267900    1.339100    1.080900   -0.005260    0.000720    0.004940
H     2.310400    1.458400    0.303400    0.075020   -0.084580   -0.056760
H     1.760500    0.141600    1.414900    0.108020   -0.102640   -0.074080
H    -0.007000    1.805900   -0.512900    0.038600   -0.301240   -0.212380
H     0.046400    1.922900    1.291100    0.098560   -0.295320    0.254540
H    -0.772200   -0.416500    1.513200   -0.054040    0.007620    0.011640
H    -0.931000   -0.386700   -1.587700    0.255160    0.238980    0.054340
H    -1.475400   -1.713500   -0.487100    0.182820   -0.120120    0.322220
H     0.797600   -2.164400   -1.480500    0.129600   -0.005580    0.030640
H     0.836800   -2.071100    0.324800    0.180680   -0.003100   -0.036340
H     2.751900   -0.838400   -0.622400    0.164320    0.274460   -0.688040
H     1.656400    0.140100   -1.678000    0.628680   -0.212320   -0.126900
19
22  Energy: -1255.48132  Freq: 1391.22753
O    -2.200500    0.634100    0.426900    0.004220    0.003980    0.003580
C     1.560900    0.634100    0.426900    0.068640   -0.060460   -0.066900
C     0.164800    1.219400    0.426900   -0.074900   -0.036040    0.017120
C    -0.881000    0.112100    0.522100    0.003640    0.014700    0.005420
C    -0.720300   -0.895800   -0.611900    0.040580   -0.052300   -0.063040
C     0.680600   -1.469000   -0.608900   -0.105780   -0.030020    0.022640
C     1.731200   -0.379700   -0.686700   -0.014360   -0.034280   -0.016840
H    -2.267900    1.339100    1.080900   -0.024160    0.009220   -0.003920
H     2.310400    1.458400    0.303400    0.040300    0.039320    0.390180
H     1.760500    0.141600    1.414900    0.088560    0.323320    0.132480
H    -0.007000    1.805900   -0.512900    0.058260    0.295980    0.186200
H     0.046400    1.922900    1.291100   -0.040780    0.293680   -0.236440
H    -0.772200   -0.416500    1.513200   -0.001040    0.016780    0.007020
H    -0.931000   -0.386700   -1.587700    0.197880    0.320700    0.112420
H    -1.475400   -1.713500   -0.487100    0.144840   -0.068500    0.384340
H     0.797600   -2.164400   -1.480500    0.095420    0.314400   -0.220400
H     0.836800   -2.071100    0.324800    0.155860    0.276540    0.163460
H     2.751900   -0.838400   -0.622400    0.131840    0.315600    0.157720
H     1.656400    0.140100   -1.678000    0.065700    0.164000    0.081000
19
23  Energy: -1255.48132  Freq: 1373.35191
O    -2.200500    0.634100    0.426900   -0.017400   -0.008680   -0.018340
C     1.560900    0.634100    0.426900    0.004160   -0.021200   -0.015120
C     0.164800    1.219400    0.426900    0.133580    0.051740    0.007520
C    -0.881000    0.112100    0.522100   -0.029860   -0.062720   -0.015860
C    -0.720300   -0.895800   -0.611900   -0.085020    0.128200    0.083220
C     0.680600   -1.469000   -0.608900   -0.026100   -0.020040   -0.008340
C     1.731200   -0.379700   -0.686700   -0.035100   -0.086820   -0.041280
H    -2.267900    1.339100    1.080900    0.220740   -0.039760    0.046520
H     2.310400    1.458400    0.303400   -0.253300    0.250200    0.187880
H     1.760500    0.141600    1.414900   -0.095500    0.141760    0.087960
H    -0.007000    1.805900   -0.512900   -0.271800   -0.090220   -0.003120
H     0.046400    1.922900    1.291100   -0.284400   -0.041720    0.017460
H    -0.772200   -0.416500    1.513200    0.119700    0.029340    0.014680
H    -0.931000   -0.386700   -1.587700    0.189280   -0.288940   -0.195120
H    -1.475400   -1.713500   -0.487100    0.226540   -0.209720   -0.168600
H     0.797600   -2.164400   -1.480500    0.462220    0.050220    0.008100
H     0.836800   -2.071100    0.324800    0.217460    0.035120   -0.013920
H     2.751900   -0.838400   -0.622400    0.100320    0.231700    0.090560
H     1.656400    0.140100   -1.678000    0.101860    0.199120    0.097520
19
24  Energy: -1255.48132  Freq: 1343.57154
O    -2.200500    0.634100    0.426900   -0.153740    0.059560    0.004900
C     1.560900    0.634100    0.426900   -0.051560   -0.030900   -0.009880
C     0.164800    1.219400    0.426900    0.152800    0.017080   -0.006260
C    -0.881000    0.112100    0.522100    0.242100   -0.063840    0.019100
C    -0.720300   -0.895800   -0.611900    0.082360   -0.089120   -0.060200
C     0.680600   -1.469000   -0.608900   -0.027500    0.047020    0.031580
C     1.731200   -0.379700   -0.686700   -0.000720   -0.011240   -0.002760
H    -2.267900    1.339100    1.080900   -0.169980    0.042160   -0.008400
H     2.310400    1.458400    0.303400   -0.297700    0.191280   -0.072020
H     1.760500    0.141600    1.414900   -0.164300   -0.024160    0.015940
H    -0.007000    1.805900   -0.512900   -0.290340   -0.055100    0.022720
H     0.046400    1.922900    1.291100   -0.417720   -0.090100    0.010320
H    -0.772200   -0.416500    1.513200   -0.248620    0.013640    0.077400
H    -0.931000   -0.386700   -1.587700   -0.145080    0.082900    0.073620
H    -1.475400   -1.713500   -0.487100   -0.158880    0.146820    0.042000
H     0.797600   -2.164400   -1.480500   -0.250640    0.145520   -0.086460
H     0.836800   -2.071100    0.324800   -0.062280    0.082140    0.059640
H     2.751900   -0.838400   -0.622400   -0.003700    0.014920    0.081580
H     1.656400    0.140100   -1.678000   -0.087260    0.065920    0.044500
19
25  Energy: -1255.48132  Freq: 1324.24573
O    -2.200500    0.634100    0.426900    0.125220   -0.074780    0.051960
C     1.560900    0.634100    0.426900    0.009020   -0.006560    0.016880
C     0.164800    1.219400    0.426900    0.012720   -0.000720   -0.036180
C    -0.881000    0.112100    0.522100   -0.016580    0.147200   -0.031340
C    -0.720300   -0.895800   -0.611900   -0.025360   -0.010660   -0.015720
C     0.680600   -1.469000   -0.608900   -0.005180   -0.013020    0.005860
C     1.731200   -0.379700   -0.686700   -0.000740   -0.014900   -0.006200
H    -2.267900    1.339100    1.080900   -0.003100   -0.049380    0.021860
H     2.310400    1.458400    0.303400   -0.006500   -0.001220   -0.037320
H     1.760500    0.141600    1.414900    0.095220   -0.087480   -0.046680
H    -0.007000    1.805900   -0.512900   -0.283940    0.057260    0.042840
H     0.046400    1.922900    1.291100   -0.301920   -0.056960   -0.018660
H    -0.772200   -0.416500    1.513200   -1.395440    0.099520    0.148640
H    -0.931000   -0.386700   -1.587700   -0.083340    0.001260   -0.001460
H    -1.475400   -1.713500   -0.487100    0.044700   -0.089520   -0.169760
H     0.797600   -2.164400   -1.480500    0.069900    0.004940   -0.001980
H     0.836800   -2.071100    0.324800    0.117960   -0.013660   -0.018220
H     2.751900   -0.838400   -0.622400    0.033900    0.064240    0.023080
H     1.656400    0.140100   -1.678000    0.036140    0.050120    0.027400
19
26  Energy: -1255.48132  Freq: 1293.42373
O    -2.200500    0.634100    0.426900    0.022340    0.017920    0.012820
C     1.560900    0.634100    0.426900    0.015480   -0.005600   -0.004700
C     0.164800    1.219400    0.426900   -0.015760   -0.051340   -0.019900
C    -0.881000    0.112100    0.522100    0.046580    0.167060    0.054440
C    -0.720300   -0.895800   -0.611900   -0.020580   -0.046300    0.038160
C     0.680600   -1.469000   -0.608900   -0.012840    0.002780   -0.016140
C     1.731200   -0.379700   -0.686700   -0.006000   -0.003240   -0.009160
H    -2.267900    1.339100    1.080900   -0.607860    0.107640   -0.172060
H     2.310400    1.458400    0.303400    0.048940   -0.045900   -0.029440
H     1.760500    0.141600    1.414900   -0.006400   -0.025280   -0.010080
H    -0.007000    1.805900   -0.512900   -0.176320   -0.062460   -0.004520
H     0.046400    1.922900    1.291100   -0.296100   -0.164940    0.048300
H    -0.772200   -0.416500    1.513200    0.275760   -0.643320   -0.407300
H    -0.931000   -0.386700   -1.587700    0.234700   -0.052540   -0.017300
H    -1.475400   -1.713500   -0.487100    0.260240   -0.327500   -0.272640
H     0.797600   -2.164400   -1.480500   -0.040500   -0.054280    0.024560
H     0.836800   -2.071100    0.324800   -0.241740   -0.038500    0.001900
H     2.751900   -0.838400   -0.622400    0.053300    0.139900    0.072440
H     1.656400    0.140100   -1.678000    0.059240    0.127560    0.053980
19
27  Energy: -1255.48132  Freq: 1249.90449
O    -2.200500    0.634100    0.426900   -0.000780    0.001200   -0.001520
C     1.560900    0.634100    0.426900    0.006100   -0.019480   -0.070840
C     0.164800    1.219400    0.426900   -0.011320    0.018920    0.010480
C    -0.881000    0.112100    0.522100   -0.019160   -0.042200   -0.004580
C    -0.720300   -0.895800   -0.611900    0.016040    0.014100   -0.014420
C     0.680600   -1.469000   -0.608900   -0.031980   -0.047380    0.028400
C     1.731200   -0.379700   -0.686700    0.023940    0.056160    0.042400
H    -2.267900    1.339100    1.080900    0.082760   -0.009260    0.022860
H     2.310400    1.458400    0.303400    0.213680   -0.215900   -0.168140
H     1.760500    0.141600    1.414900    0.258020   -0.355980   -0.283800
H    -0.007000    1.805900   -0.512900   -0.090620   -0.041040   -0.013120
H     0.046400    1.922900    1.291100   -0.175520    0.008720   -0.016220
H    -0.772200   -0.416500    1.513200    0.097140    0.347160    0.188880
H    -0.931000   -0.386700   -1.587700    0.055400   -0.151140   -0.105160
H    -1.475400   -1.713500   -0.487100    0.096640   -0.073900   -0.010120
H     0.797600   -2.164400   -1.480500   -0.348380   -0.083620    0.022360
H     0.836800   -2.071100    0.324800   -0.352920   -0.143280    0.015020
H     2.751900   -0.838400   -0.622400    0.119500    0.281920    0.136720
H     1.656400    0.140100   -1.678000    0.251940    0.653820    0.336820
19
28  Energy: -1255.48132  Freq: 1238.35216
O    -2.200500    0.634100    0.426900   -0.008680    0.012020   -0.006160
C     1.560900    0.634100    0.426900    0.041180   -0.027980   -0.044700
C     0.164800    1.219400    0.426900   -0.042620    0.060140   -0.052560
C    -0.881000    0.112100    0.522100   -0.000660   -0.026140    0.049580
C    -0.720300   -0.895800   -0.611900   -0.029040    0.012720   -0.013960
C     0.680600   -1.469000   -0.608900    0.043400    0.061360   -0.061940
C     1.731200   -0.379700   -0.686700   -0.043420   -0.064800    0.150900
H    -2.267900    1.339100    1.080900   -0.081760    0.023500   -0.031180
H     2.310400    1.458400    0.303400   -0.026860    0.041160    0.065400
H     1.760500    0.141600    1.414900    0.488840   -0.592020   -0.408620
H    -0.007000    1.805900   -0.512900   -0.031280    0.150320    0.012340
H     0.046400    1.922900    1.291100   -0.173040   -0.027560   -0.003660
H    -0.772200   -0.416500    1.513200    0.059880   -0.217040   -0.074560
H    -0.931000   -0.386700   -1.587700    0.068680   -0.082620   -0.082720
H    -1.475400   -1.713500   -0.487100   -0.139760    0.136220    0.075720
H     0.797600   -2.164400   -1.480500   -0.015460   -0.042820    0.023180
H     0.836800   -2.071100    0.324800    0.669580    0.334620    0.027640
H     2.751900   -0.838400   -0.622400    0.010920    0.029860    0.050180
H     1.656400    0.140100   -1.678000   -0.320580   -0.126760    0.118180
19
29  Energy: -1255.48132  Freq: 1233.9097
O    -2.200500    0.634100    0.426900   -0.003220   -0.001460   -0.001900
C     1.560900    0.634100    0.426900    0.025460   -0.024780    0.083180
C     0.164800    1.219400    0.426900   -0.001140    0.076260   -0.060500
C    -0.881000    0.112100    0.522100   -0.034840   -0.066400    0.031980
C    -0.720300   -0.895800   -0.611900    0.078980   -0.042560    0.054960
C     0.680600   -1.469000   -0.608900   -0.075260    0.078320   -0.068420
C     1.731200   -0.379700   -0.686700    0.013720    0.001960   -0.030580
H    -2.267900    1.339100    1.080900    0.133520   -0.020140    0.038880
H     2.310400    1.458400    0.303400   -0.043560    0.036200    0.004640
H     1.760500    0.141600    1.414900    0.264240    0.001740    0.032520
H    -0.007000    1.805900   -0.512900   -0.095740    0.189660    0.048440
H     0.046400    1.922900    1.291100    0.151160    0.020320    0.008920
H    -0.772200   -0.416500    1.513200   -0.188140   -0.099220    0.027620
H    -0.931000   -0.386700   -1.587700    0.545980   -0.386440   -0.235080
H    -1.475400   -1.713500   -0.487100   -0.023940    0.044460    0.066260
H     0.797600   -2.164400   -1.480500   -0.122460   -0.002200   -0.012080
H     0.836800   -2.071100    0.324800   -0.620360    0.102740    0.052280
H     2.751900   -0.838400   -0.622400    0.113680    0.257200    0.095320
H     1.656400    0.140100   -1.678000   -0.145680   -0.392860   -0.224140
19
30  Energy: -1255.48132  Freq: 1229.10964
O    -2.200500    0.634100    0.426900   -0.020960    0.007380   -0.007620
C     1.560900    0.634100    0.426900    0.085880   -0.056920    0.098600
C     0.164800    1.219400    0.426900   -0.082600    0.010860   -0.001020
C    -0.881000    0.112100    0.522100    0.042700    0.018240   -0.105040
C    -0.720300   -0.895800   -0.611900   -0.020020    0.015480    0.035060
C     0.680600   -1.469000   -0.608900    0.030420   -0.010560    0.016180
C     1.731200   -0.379700   -0.686700   -0.013880    0.013660   -0.042680
H    -2.267900    1.339100    1.080900    0.106700   -0.006420    0.021580
H     2.310400    1.458400    0.303400    0.178720   -0.175060   -0.092060
H     1.760500    0.141600    1.414900    0.346080   -0.059860    0.028720
H    -0.007000    1.805900   -0.512900   -0.975080   -0.177420    0.046340
H     0.046400    1.922900    1.291100   -0.020260    0.026220   -0.010480
H    -0.772200   -0.416500    1.513200    0.268820    0.196760   -0.029940
H    -0.931000   -0.386700   -1.587700   -0.227240    0.314160    0.224320
H    -1.475400   -1.713500   -0.487100   -0.044580    0.035780   -0.016780
H     0.797600   -2.164400   -1.480500    0.131000    0.037400   -0.006620
H     0.836800   -2.071100    0.324800   -0.009720   -0.045000   -0.004280
H     2.751900   -0.838400   -0.622400    0.037000    0.118240    0.128940
H     1.656400    0.140100   -1.678000    0.034660   -0.271740   -0.181820
19
31  Energy: -1255.48132  Freq: 1220.43014
O    -2.200500    0.634100    0.426900    0.029880    0.001800    0.015540
C     1.560900    0.634100    0.426900    0.001700    0.035600    0.007000
C     0.164800    1.219400    0.426900   -0.019980   -0.090880    0.051160
C    -0.881000    0.112100    0.522100    0.006240    0.077940    0.041820
C    -0.720300   -0.895800   -0.611900    0.001380   -0.032900   -0.093300
C     0.680600   -1.469000   -0.608900    0.001360    0.062300   -0.027540
C     1.731200   -0.379700   -0.686700   -0.018300   -0.052580    0.008220
H    -2.267900    1.339100    1.080900   -0.210560    0.032560   -0.044400
H     2.310400    1.458400    0.303400    0.110180   -0.077420    0.027560
H     1.760500    0.141600    1.414900   -0.207060    0.108760    0.095440
H    -0.007000    1.805900   -0.512900   -0.143540   -0.187180    0.004900
H     0.046400    1.922900    1.291100   -0.157940   -0.078320    0.032780
H    -0.772200   -0.416500    1.513200    0.258780    0.738840    0.370840
H    -0.931000   -0.386700   -1.587700    0.259860   -0.346920   -0.308120
H    -1.475400   -1.713500   -0.487100    0.101020   -0.115620   -0.124800
H     0.797600   -2.164400   -1.480500   -0.218140    0.008440   -0.028140
H     0.836800   -2.071100    0.324800    0.236360    0.132660   -0.018700
H     2.751900   -0.838400   -0.622400    0.016180    0.031940   -0.003980
H     1.656400    0.140100   -1.678000   -0.190260   -0.269880   -0.100000
19
32  Energy: -1255.48132  Freq: 1195.22162
O    -2.200500    0.634100    0.426900    0.007400   -0.021860    0.003700
C     1.560900    0.634100    0.426900   -0.042340    0.037180   -0.112880
C     0.164800    1.219400    0.426900    0.022080   -0.082160    0.103160
C    -0.881000    0.112100    0.522100    0.015960    0.045280   -0.170160
C    -0.720300   -0.895800   -0.611900    0.050700   -0.038760    0.155060
C     0.680600   -1.469000   -0.608900   -0.032580    0.090080   -0.100540
C     1.731200   -0.379700   -0.686700   -0.006520   -0.043900    0.111200
H    -2.267900    1.339100    1.080900    0.251460   -0.051760    0.071980
H     2.310400    1.458400    0.303400    0.038400   -0.025940    0.050060
H     1.760500    0.141600    1.414900   -0.273840   -0.130520   -0.119380
H    -0.007000    1.805900   -0.512900   -0.028980   -0.350880   -0.092420
H     0.046400    1.922900    1.291100    0.084220    0.119880   -0.072260
H    -0.772200   -0.416500    1.513200   -0.041380    0.054420   -0.118940
H    -0.931000   -0.386700   -1.587700    0.235040    0.252660    0.226260
H    -1.475400   -1.713500   -0.487100   -0.056040    0.038460   -0.072160
H     0.797600   -2.164400   -1.480500    0.088200   -0.053900    0.049540
H     0.836800   -2.071100    0.324800   -0.255060    0.309620    0.113540
H     2.751900   -0.838400   -0.622400    0.035640    0.056100   -0.069400
H     1.656400    0.140100   -1.678000   -0.282240    0.036940    0.143160
19
33  Energy: -1255.48132  Freq: 1165.56501
O    -2.200500    0.634100    0.426900   -0.006200    0.006800   -0.000100
C     1.560900    0.634100    0.426900    0.022240   -0.024600   -0.030080
C     0.164800    1.219400    0.426900   -0.042700   -0.011520    0.010180
C    -0.881000    0.112100    0.522100    0.014940   -0.016240    0.025140
C    -0.720300   -0.895800   -0.611900   -0.024460    0.018400    0.023760
C     0.680600   -1.469000   -0.608900    0.041920    0.023960   -0.007780
C     1.731200   -0.379700   -0.686700   -0.000780    0.002620   -0.015740
H    -2.267900    1.339100    1.080900   -0.048160    0.012400   -0.013620
H     2.310400    1.458400    0.303400    0.413720   -0.429420   -0.307420
H     1.760500    0.141600    1.414900   -0.152860    0.102100    0.065940
H    -0.007000    1.805900   -0.512900    0.216500    0.019480   -0.014640
H     0.046400    1.922900    1.291100   -0.686720   -0.144020    0.025720
H    -0.772200   -0.416500    1.513200   -0.025860   -0.014500    0.032220
H    -0.931000   -0.386700   -1.587700    0.149180   -0.110660   -0.077620
H    -1.475400   -1.713500   -0.487100   -0.403720    0.415320    0.298380
H     0.797600   -2.164400   -1.480500    0.640600    0.153780   -0.026540
H     0.836800   -2.071100    0.324800   -0.186820    0.000260    0.013160
H     2.751900   -0.838400   -0.622400    0.004880   -0.006940   -0.022780
H     1.656400    0.140100   -1.678000    0.044720   -0.018200   -0.036640
19
34  Energy: -1255.48132  Freq: 1138.13254
O    -2.200500    0.634100    0.426900    0.006720    0.007880    0.005980
C     1.560900    0.634100    0.426900    0.032360   -0.002900   -0.003060
C     0.164800    1.219400    0.426900   -0.073960    0.007320   -0.002160
C    -0.881000    0.112100    0.522100    0.016340    0.043200    0.021660
C    -0.720300   -0.895800   -0.611900    0.059040   -0.041780   -0.017660
C     0.680600   -1.469000   -0.608900   -0.025620    0.014720    0.009880
C     1.731200   -0.379700   -0.686700   -0.008300   -0.017580   -0.008600
H    -2.267900    1.339100    1.080900   -0.050660    0.015820   -0.007680
H     2.310400    1.458400    0.303400   -0.326460    0.351360    0.267360
H     1.760500    0.141600    1.414900    0.221460   -0.250960   -0.170580
H    -0.007000    1.805900   -0.512900   -0.142860    0.019060    0.017400
H     0.046400    1.922900    1.291100   -0.031840    0.021780   -0.004620
H    -0.772200   -0.416500    1.513200    0.096180    0.233920    0.114380
H    -0.931000   -0.386700   -1.587700    0.126780   -0.071040   -0.046400
H    -1.475400   -1.713500   -0.487100    0.041240   -0.017000    0.009620
H     0.797600   -2.164400   -1.480500    0.525300    0.138300   -0.027340
H     0.836800   -2.071100    0.324800   -0.354660   -0.096060   -0.000740
H     2.751900   -0.838400   -0.622400   -0.304540   -0.725880   -0.355120
H     1.656400    0.140100   -1.678000    0.094840    0.220280    0.108480
19
35  Energy: -1255.48132  Freq: 1089.376
O    -2.200500    0.634100    0.426900    0.000780    0.004480    0.000080
C     1.560900    0.634100    0.426900    0.007640    0.020140    0.014740
C     0.164800    1.219400    0.426900   -0.008160    0.031140    0.005020
C    -0.881000    0.112100    0.522100   -0.013140   -0.032920   -0.014400
C    -0.720300   -0.895800   -0.611900    0.022860    0.010920    0.016160
C     0.680600   -1.469000   -0.608900    0.005340    0.020320    0.007820
C     1.731200   -0.379700   -0.686700   -0.013480   -0.042860   -0.022840
H    -2.267900    1.339100    1.080900    0.054200   -0.000720    0.013940
H     2.310400    1.458400    0.303400   -0.032340    0.055760    0.060380
H     1.760500    0.141600    1.414900    0.176880   -0.185420   -0.125760
H    -0.007000    1.805900   -0.512900    0.536600    0.139040   -0.023640
H     0.046400    1.922900    1.291100   -0.582900   -0.073240    0.008300
H    -0.772200   -0.416500    1.513200    0.089140    0.222000    0.109600
H    -0.931000   -0.386700   -1.587700   -0.327300    0.349120    0.263480
H    -1.475400   -1.713500   -0.487100    0.400340   -0.381240   -0.247060
H     0.797600   -2.164400   -1.480500    0.034060    0.038640   -0.010340
H     0.836800   -2.071100    0.324800   -0.272280   -0.064400    0.003080
H     2.751900   -0.838400   -0.622400    0.056380    0.125440    0.055860
H     1.656400    0.140100   -1.678000   -0.157680   -0.376400   -0.186440
19
36  Energy: -1255.48132  Freq: 1059.47827
O    -2.200500    0.634100    0.426900    0.005360   -0.004380    0.002740
C     1.560900    0.634100    0.426900   -0.068440   -0.028640   -0.035240
C     0.164800    1.219400    0.426900    0.051600   -0.084460   -0.018680
C    -0.881000    0.112100    0.522100    0.027000    0.077260    0.040800
C    -0.720300   -0.895800   -0.611900   -0.089580   -0.018260   -0.039180
C     0.680600   -1.469000   -0.608900    0.032460   -0.070800   -0.014000
C     1.731200   -0.379700   -0.686700    0.022400    0.075780    0.037820
H    -2.267900    1.339100    1.080900   -0.141480    0.007560   -0.029900
H     2.310400    1.458400    0.303400   -0.327720    0.246560    0.094320
H     1.760500    0.141600    1.414900    0.156700   -0.180900   -0.145880
H    -0.007000    1.805900   -0.512900    0.117540   -0.017180    0.003260
H     0.046400    1.922900    1.291100    0.323220   -0.073020    0.025580
H    -0.772200   -0.416500    1.513200    0.086980    0.219140    0.109180
H    -0.931000   -0.386700   -1.587700   -0.093260    0.049820    0.006340
H    -1.475400   -1.713500   -0.487100   -0.260220    0.167740    0.032120
H     0.797600   -2.164400   -1.480500    0.475400   -0.003400    0.009060
H     0.836800   -2.071100    0.324800   -0.263700   -0.088280    0.012960
H     2.751900   -0.838400   -0.622400    0.204460    0.509260    0.269080
H     1.656400    0.140100   -1.678000   -0.070740   -0.182520   -0.090440
19
37  Energy: -1255.48132  Freq: 1026.00528
O    -2.200500    0.634100    0.426900   -0.008800    0.003120    0.002560
C     1.560900    0.634100    0.426900   -0.056900   -0.129080   -0.068640
C     0.164800    1.219400    0.426900    0.070900    0.061620    0.000300
C    -0.881000    0.112100    0.522100   -0.031240   -0.018300    0.047880
C    -0.720300   -0.895800   -0.611900    0.025980   -0.063960   -0.058460
C     0.680600   -1.469000   -0.608900    0.049460    0.142200    0.065640
C     1.731200   -0.379700   -0.686700   -0.136960    0.020060    0.065700
H    -2.267900    1.339100    1.080900   -0.016600    0.002360    0.003480
H     2.310400    1.458400    0.303400    0.166640   -0.364480   -0.457040
H     1.760500    0.141600    1.414900    0.003240    0.057720    0.013160
H    -0.007000    1.805900   -0.512900   -0.041200    0.000800   -0.013000
H     0.046400    1.922900    1.291100    0.482980    0.165740   -0.042180
H    -0.772200   -0.416500    1.513200   -0.058860   -0.005840    0.041360
H    -0.931000   -0.386700   -1.587700   -0.026660    0.029880    0.004840
H    -1.475400   -1.713500   -0.487100    0.315740   -0.354440   -0.290240
H     0.797600   -2.164400   -1.480500    0.424220    0.383120   -0.103660
H     0.836800   -2.071100    0.324800   -0.020080   -0.042220   -0.040200
H     2.751900   -0.838400   -0.622400   -0.153720   -0.058600    0.193760
H     1.656400    0.140100   -1.678000    0.002320   -0.013080    0.024640
19
38  Energy: -1255.48132  Freq: 1002.57426
O    -2.200500    0.634100    0.426900    0.006460    0.001820   -0.001980
C     1.560900    0.634100    0.426900   -0.018080   -0.032560    0.006100
C     0.164800    1.219400    0.426900   -0.028380    0.175840    0.133540
C    -0.881000    0.112100    0.522100   -0.006140   -0.000880    0.010880
C    -0.720300   -0.895800   -0.611900   -0.168260   -0.151600   -0.030520
C     0.680600   -1.469000   -0.608900    0.005760    0.016560    0.032760
C     1.731200   -0.379700   -0.686700    0.203220   -0.063900   -0.036040
H    -2.267900    1.339100    1.080900   -0.028700    0.012940   -0.019320
H     2.310400    1.458400    0.303400   -0.076300    0.011400   -0.123520
H     1.760500    0.141600    1.414900    0.089100    0.037280    0.003700
H    -0.007000    1.805900   -0.512900    0.052380   -0.122500   -0.082700
H     0.046400    1.922900    1.291100   -0.063460    0.504260   -0.174120
H    -0.772200   -0.416500    1.513200    0.047880   -0.015380   -0.012480
H    -0.931000   -0.386700   -1.587700    0.146360    0.065760    0.000280
H    -1.475400   -1.713500   -0.487100   -0.316980   -0.038080   -0.433080
H     0.797600   -2.164400   -1.480500   -0.013340    0.131480   -0.071140
H     0.836800   -2.071100    0.324800    0.043860   -0.080680   -0.053740
H     2.751900   -0.838400   -0.622400    0.276180    0.102540   -0.418480
H     1.656400    0.140100   -1.678000   -0.118080    0.036060    0.025040
19
39  Energy: -1255.48132  Freq: 954.71722
O    -2.200500    0.634100    0.426900    0.036380   -0.020980   -0.000060
C     1.560900    0.634100    0.426900   -0.037300   -0.014340   -0.031080
C     0.164800    1.219400    0.426900   -0.014120   -0.047040    0.088620
C    -0.881000    0.112100    0.522100    0.015680    0.024960   -0.080960
C    -0.720300   -0.895800   -0.611900    0.026300    0.064120    0.000320
C     0.680600   -1.469000   -0.608900   -0.019680    0.045920    0.147200
C     1.731200   -0.379700   -0.686700   -0.025220    0.025820   -0.044060
H    -2.267900    1.339100    1.080900    0.069900   -0.017580    0.002060
H     2.310400    1.458400    0.303400   -0.146360    0.096380    0.063000
H     1.760500    0.141600    1.414900    0.133060   -0.247800   -0.176540
H    -0.007000    1.805900   -0.512900    0.120000   -0.317820   -0.136900
H     0.046400    1.922900    1.291100   -0.132240    0.199640   -0.150760
H    -0.772200   -0.416500    1.513200    0.006940   -0.212700   -0.185780
H    -0.931000   -0.386700   -1.587700    0.100440   -0.274560   -0.185600
H    -1.475400   -1.713500   -0.487100   -0.008920    0.114460    0.234240
H     0.797600   -2.164400   -1.480500   -0.214480    0.420480   -0.214460
H     0.836800   -2.071100    0.324800    0.106360   -0.368640   -0.176000
H     2.751900   -0.838400   -0.622400   -0.033460    0.014920    0.161160
H     1.656400    0.140100   -1.678000    0.068720   -0.259160   -0.187400
19
40  Energy: -1255.48132  Freq: 950.49346
O    -2.200500    0.634100    0.426900   -0.039760    0.014700   -0.001960
C     1.560900    0.634100    0.426900    0.085480    0.110600   -0.070100
C     0.164800    1.219400    0.426900    0.017280    0.040640    0.051240
C    -0.881000    0.112100    0.522100   -0.020100   -0.036720    0.072060
C    -0.720300   -0.895800   -0.611900    0.010780    0.037640   -0.094280
C     0.680600   -1.469000   -0.608900    0.010060   -0.050820   -0.001620
C     1.731200   -0.379700   -0.686700    0.022520   -0.037500    0.040900
H    -2.267900    1.339100    1.080900   -0.067720    0.018040   -0.011840
H     2.310400    1.458400    0.303400    0.342720   -0.096520    0.369960
H     1.760500    0.141600    1.414900   -0.344640   -0.202700   -0.105900
H    -0.007000    1.805900   -0.512900   -0.296380   -0.181200   -0.035700
H     0.046400    1.922900    1.291100    0.128780    0.194580   -0.075440
H    -0.772200   -0.416500    1.513200   -0.180080   -0.215400   -0.025140
H    -0.931000   -0.386700   -1.587700   -0.330760   -0.155860   -0.090040
H    -1.475400   -1.713500   -0.487100    0.184760   -0.102680    0.203180
H     0.797600   -2.164400   -1.480500    0.178560   -0.008920   -0.014560
H     0.836800   -2.071100    0.324800   -0.300300   -0.145620   -0.015780
H     2.751900   -0.838400   -0.622400    0.081860    0.095620   -0.113540
H     1.656400    0.140100   -1.678000   -0.267400   -0.193780   -0.032680
19
41  Energy: -1255.48132  Freq: 891.76902
O    -2.200500    0.634100    0.426900   -0.057160    0.016660    0.011400
C     1.560900    0.634100    0.426900    0.064780    0.077120    0.016960
C     0.164800    1.219400    0.426900    0.062700    0.046280    0.081540
C    -0.881000    0.112100    0.522100   -0.018000    0.002060    0.007460
C    -0.720300   -0.895800   -0.611900    0.000180   -0.106800    0.002180
C     0.680600   -1.469000   -0.608900   -0.002140   -0.081380   -0.061700
C     1.731200   -0.379700   -0.686700   -0.104660    0.076180   -0.069760
H    -2.267900    1.339100    1.080900   -0.041580    0.010300    0.018840
H     2.310400    1.458400    0.303400    0.184300   -0.019360    0.186280
H     1.760500    0.141600    1.414900    0.059580   -0.187920   -0.104820
H    -0.007000    1.805900   -0.512900    0.169420   -0.204080   -0.110220
H     0.046400    1.922900    1.291100   -0.055040    0.268840   -0.138780
H    -0.772200   -0.416500    1.513200   -0.092240    0.021640    0.019580
H    -0.931000   -0.386700   -1.587700    0.268860    0.052060    0.012360
H    -1.475400   -1.713500   -0.487100   -0.146560    0.013980   -0.239100
H     0.797600   -2.164400   -1.480500    0.092180   -0.234740    0.085780
H     0.836800   -2.071100    0.324800    0.181340    0.120700    0.047640
H     2.751900   -0.838400   -0.622400   -0.210020   -0.154560    0.490240
H     1.656400    0.140100   -1.678000    0.462960   -0.111480   -0.170980
19
42  Energy: -1255.48132  Freq: 837.12069
O    -2.200500    0.634100    0.426900   -0.004620   -0.002960   -0.004180
C     1.560900    0.634100    0.426900    0.072000    0.067500   -0.055700
C     0.164800    1.219400    0.426900    0.031620   -0.022000   -0.102400
C    -0.881000    0.112100    0.522100   -0.020540   -0.047520   -0.021220
C    -0.720300   -0.895800   -0.611900   -0.065840   -0.064580    0.063180
C     0.680600   -1.469000   -0.608900   -0.031700    0.026180    0.097780
C     1.731200   -0.379700   -0.686700    0.016680    0.043820    0.021580
H    -2.267900    1.339100    1.080900    0.034060   -0.012160    0.009920
H     2.310400    1.458400    0.303400    0.228460   -0.037960    0.371140
H     1.760500    0.141600    1.414900   -0.306100   -0.184540   -0.077520
H    -0.007000    1.805900   -0.512900   -0.096380    0.322740    0.164860
H     0.046400    1.922900    1.291100    0.077900   -0.370180    0.212800
H    -0.772200   -0.416500    1.513200    0.028880    0.078440    0.039740
H    -0.931000   -0.386700   -1.587700    0.319220    0.196620    0.087600
H    -1.475400   -1.713500   -0.487100   -0.222360    0.040380   -0.374560
H     0.797600   -2.164400   -1.480500   -0.088180    0.364560   -0.204340
H     0.836800   -2.071100    0.324800    0.101920   -0.310880   -0.169520
H     2.751900   -0.838400   -0.622400   -0.010000   -0.019360   -0.002040
H     1.656400    0.140100   -1.678000   -0.020520   -0.061140   -0.030240
19
43  Energy: -1255.48132  Freq: 607.30475
O    -2.200500    0.634100    0.426900   -0.151380    0.029980    0.048100
C     1.560900    0.634100    0.426900    0.114780    0.020020    0.048300
C     0.164800    1.219400    0.426900    0.055260   -0.042760   -0.012600
C    -0.881000    0.112100    0.522100   -0.083820    0.067920   -0.062100
C    -0.720300   -0.895800   -0.611900    0.070440   -0.001460    0.013860
C     0.680600   -1.469000   -0.608900    0.057780   -0.106320   -0.019840
C     1.731200   -0.379700   -0.686700   -0.042260   -0.009220    0.054100
H    -2.267900    1.339100    1.080900   -0.098460    0.004380    0.081760
H     2.310400    1.458400    0.303400    0.007140    0.085160   -0.259720
H     1.760500    0.141600    1.414900    0.358620    0.245980    0.091240
H    -0.007000    1.805900   -0.512900    0.193420   -0.098100   -0.079160
H     0.046400    1.922900    1.291100    0.018440    0.029260   -0.080780
H    -0.772200   -0.416500    1.513200   -0.111440    0.078200   -0.046040
H    -0.931000   -0.386700   -1.587700    0.215680   -0.013300   -0.030620
H    -1.475400   -1.713500   -0.487100    0.023820    0.033800   -0.062960
H     0.797600   -2.164400   -1.480500    0.020680    0.140820   -0.233920
H     0.836800   -2.071100    0.324800    0.096960   -0.372420   -0.218040
H     2.751900   -0.838400   -0.622400    0.034120    0.133400   -0.308180
H     1.656400    0.140100   -1.678000   -0.407700    0.112920    0.124180
19
44  Energy: -1255.48132  Freq: 497.16479
O    -2.200500    0.634100    0.426900    0.122020    0.007200   -0.079020
C     1.560900    0.634100    0.426900   -0.022640    0.048460    0.031360
C     0.164800    1.219400    0.426900   -0.037000   -0.042540   -0.041880
C    -0.881000    0.112100    0.522100    0.051760   -0.103560    0.168960
C    -0.720300   -0.895800   -0.611900    0.029520    0.061720    0.013700
C     0.680600   -1.469000   -0.608900   -0.036440   -0.052220   -0.017260
C     1.731200   -0.379700   -0.686700   -0.104000    0.024140    0.032280
H    -2.267900    1.339100    1.080900    0.046260    0.037000   -0.120860
H     2.310400    1.458400    0.303400   -0.059700    0.066860   -0.082460
H     1.760500    0.141600    1.414900    0.046360    0.138340    0.055040
H    -0.007000    1.805900   -0.512900   -0.116960   -0.372620   -0.246240
H     0.046400    1.922900    1.291100   -0.109380    0.234100   -0.288180
H    -0.772200   -0.416500    1.513200   -0.033680   -0.072320    0.166680
H    -0.931000   -0.386700   -1.587700    0.242320    0.389900    0.125120
H    -1.475400   -1.713500   -0.487100   -0.123560    0.164440   -0.326280
H     0.797600   -2.164400   -1.480500   -0.050060    0.059760   -0.110200
H     0.836800   -2.071100    0.324800   -0.033760   -0.166540   -0.100360
H     2.751900   -0.838400   -0.622400   -0.067500    0.097420   -0.108760
H     1.656400    0.140100   -1.678000   -0.261580    0.072200    0.060560
19
45  Energy: -1255.48132  Freq: 487.96617
O    -2.200500    0.634100    0.426900    0.023860    0.096520    0.052280
C     1.560900    0.634100    0.426900   -0.194060   -0.036980   -0.060080
C     0.164800    1.219400    0.426900   -0.109900    0.119020    0.038020
C    -0.881000    0.112100    0.522100    0.006980    0.028500   -0.006540
C    -0.720300   -0.895800   -0.611900    0.158840   -0.005540    0.025020
C     0.680600   -1.469000   -0.608900    0.112740   -0.169900   -0.046520
C     1.731200   -0.379700   -0.686700   -0.015960   -0.055020   -0.024660
H    -2.267900    1.339100    1.080900    0.127000    0.100780    0.063260
H     2.310400    1.458400    0.303400   -0.100940   -0.104140    0.065720
H     1.760500    0.141600    1.414900   -0.339560   -0.124660   -0.062320
H    -0.007000    1.805900   -0.512900   -0.191020    0.283280    0.164560
H     0.046400    1.922900    1.291100   -0.027080   -0.028440    0.174900
H    -0.772200   -0.416500    1.513200    0.012940    0.024280   -0.006980
H    -0.931000   -0.386700   -1.587700    0.312280    0.042600    0.010100
H    -1.475400   -1.713500   -0.487100    0.079340    0.055760   -0.077020
H     0.797600   -2.164400   -1.480500    0.042600   -0.059600   -0.145060
H     0.836800   -2.071100    0.324800    0.170240   -0.290620   -0.145300
H     2.751900   -0.838400   -0.622400    0.055640    0.116900    0.075960
H     1.656400    0.140100   -1.678000   -0.027380   -0.119320   -0.057040
19
46  Energy: -1255.48132  Freq: 430.66443
O    -2.200500    0.634100    0.426900    0.124580   -0.038540    0.004860
C     1.560900    0.634100    0.426900    0.003060    0.095820    0.068160
C     0.164800    1.219400    0.426900    0.027340    0.111660    0.041820
C    -0.881000    0.112100    0.522100    0.127220    0.000040   -0.138340
C    -0.720300   -0.895800   -0.611900   -0.069680   -0.108600   -0.073220
C     0.680600   -1.469000   -0.608900   -0.071560   -0.078180   -0.019200
C     1.731200   -0.379700   -0.686700   -0.164640    0.026160    0.102100
H    -2.267900    1.339100    1.080900    0.186560    0.001160   -0.030500
H     2.310400    1.458400    0.303400    0.043540    0.039520   -0.071340
H     1.760500    0.141600    1.414900    0.048560    0.188000    0.101020
H    -0.007000    1.805900   -0.512900    0.069240    0.265100    0.136160
H     0.046400    1.922900    1.291100   -0.083120   -0.046100    0.158900
H    -0.772200   -0.416500    1.513200    0.238560   -0.042780   -0.158220
H    -0.931000   -0.386700   -1.587700   -0.166580   -0.269180   -0.128220
H    -1.475400   -1.713500   -0.487100   -0.079040   -0.069500    0.149980
H     0.797600   -2.164400   -1.480500    0.054480    0.003960   -0.068600
H     0.836800   -2.071100    0.324800   -0.107520   -0.147280   -0.060680
H     2.751900   -0.838400   -0.622400   -0.139600    0.065860   -0.004780
H     1.656400    0.140100   -1.678000   -0.275640    0.064420    0.121800
19
47  Energy: -1255.48132  Freq: 385.54672
O    -2.200500    0.634100    0.426900    0.051860    0.214740    0.109320
C     1.560900    0.634100    0.426900   -0.010540    0.044780    0.017900
C     0.164800    1.219400    0.426900   -0.066140   -0.150380   -0.045320
C    -0.881000    0.112100    0.522100   -0.070900   -0.143040   -0.066100
C    -0.720300   -0.895800   -0.611900   -0.035340   -0.115540   -0.087780
C     0.680600   -1.469000   -0.608900    0.055680    0.033460    0.027020
C     1.731200   -0.379700   -0.686700    0.036480    0.059880    0.020160
H    -2.267900    1.339100    1.080900    0.384100    0.265140    0.096620
H     2.310400    1.458400    0.303400   -0.117120    0.139000   -0.010260
H     1.760500    0.141600    1.414900    0.062360    0.096700    0.026600
H    -0.007000    1.805900   -0.512900   -0.088340   -0.206120   -0.083780
H     0.046400    1.922900    1.291100   -0.175380   -0.113700   -0.085700
H    -0.772200   -0.416500    1.513200   -0.113060   -0.231020   -0.108760
H    -0.931000   -0.386700   -1.587700   -0.042440   -0.160240   -0.103160
H    -1.475400   -1.713500   -0.487100    0.063220   -0.205640   -0.105780
H     0.797600   -2.164400   -1.480500    0.170700   -0.032960    0.097320
H     0.836800   -2.071100    0.324800    0.037020    0.127640    0.093560
H     2.751900   -0.838400   -0.622400    0.045100    0.080620    0.025620
H     1.656400    0.140100   -1.678000    0.031700    0.059760    0.020940
19
48  Energy: -1255.48132  Freq: 296.2908
O    -2.200500    0.634100    0.426900   -0.004220   -0.032040    0.052320
C     1.560900    0.634100    0.426900   -0.014260   -0.093440    0.074640
C     0.164800    1.219400    0.426900    0.025380    0.023360   -0.064720
C    -0.881000    0.112100    0.522100    0.016280    0.024220   -0.057560
C    -0.720300   -0.895800   -0.611900    0.032700    0.034040   -0.071060
C     0.680600   -1.469000   -0.608900    0.020700   -0.013840    0.131660
C     1.731200   -0.379700   -0.686700   -0.071220    0.066140   -0.086280
H    -2.267900    1.339100    1.080900    0.019040   -0.048580    0.073480
H     2.310400    1.458400    0.303400    0.100960   -0.169000    0.323140
H     1.760500    0.141600    1.414900   -0.219460   -0.298720    0.013620
H    -0.007000    1.805900   -0.512900    0.129080   -0.041660   -0.121560
H     0.046400    1.922900    1.291100   -0.011260    0.087220   -0.126120
H    -0.772200   -0.416500    1.513200    0.090480   -0.001320   -0.073900
H    -0.931000   -0.386700   -1.587700    0.201100    0.060800   -0.091600
H    -1.475400   -1.713500   -0.487100   -0.034720    0.085760   -0.174440
H     0.797600   -2.164400   -1.480500    0.077540   -0.230340    0.319160
H     0.836800   -2.071100    0.324800   -0.002400    0.241760    0.298500
H     2.751900   -0.838400   -0.622400   -0.005680    0.186420   -0.381540
H     1.656400    0.140100   -1.678000   -0.391760    0.153780   -0.015480
19
49  Energy: -1255.48132  Freq: 243.25573
O    -2.200500    0.634100    0.426900   -0.055800   -0.107120    0.073760
C     1.560900    0.634100    0.426900    0.014600    0.004160   -0.021920
C     0.164800    1.219400    0.426900    0.006840   -0.007620    0.049840
C    -0.881000    0.112100    0.522100   -0.004800    0.000800    0.004840
C    -0.720300   -0.895800   -0.611900    0.014040    0.044300   -0.034980
C     0.680600   -1.469000   -0.608900   -0.006220    0.000780    0.015660
C     1.731200   -0.379700   -0.686700    0.002020   -0.009940   -0.010580
H    -2.267900    1.339100    1.080900    0.468280    1.166840   -1.245420
H     2.310400    1.458400    0.303400   -0.008280    0.019600   -0.065580
H     1.760500    0.141600    1.414900    0.068340    0.021740   -0.023660
H    -0.007000    1.805900   -0.512900   -0.005420    0.062260    0.094880
H     0.046400    1.922900    1.291100    0.046800   -0.070180    0.109960
H    -0.772200   -0.416500    1.513200   -0.023460   -0.018960   -0.001520
H    -0.931000   -0.386700   -1.587700    0.088600    0.098520   -0.023020
H    -1.475400   -1.713500   -0.487100   -0.026300    0.070420   -0.114440
H     0.797600   -2.164400   -1.480500   -0.001480   -0.036380    0.046740
H     0.836800   -2.071100    0.324800   -0.036800    0.038160    0.044440
H     2.751900   -0.838400   -0.622400    0.000820   -0.012280   -0.008500
H     1.656400    0.140100   -1.678000   -0.000820   -0.026080   -0.018740
19
50  Energy: -1255.48132  Freq: 211.05869
O    -2.200500    0.634100    0.426900   -0.000680   -0.000200    0.029840
C     1.560900    0.634100    0.426900   -0.033780   -0.069100    0.114440
C     0.164800    1.219400    0.426900    0.007420    0.028400   -0.132100
C    -0.881000    0.112100    0.522100    0.014660    0.035040    0.010360
C    -0.720300   -0.895800   -0.611900   -0.024360   -0.067520    0.094040
C     0.680600   -1.469000   -0.608900    0.019000    0.033160   -0.122120
C     1.731200   -0.379700   -0.686700    0.019080    0.044620    0.019120
H    -2.267900    1.339100    1.080900    0.077980    0.191920   -0.169000
H     2.310400    1.458400    0.303400    0.073200   -0.135000    0.351800
H     1.760500    0.141600    1.414900   -0.281880   -0.202740    0.097420
H    -0.007000    1.805900   -0.512900    0.114720   -0.168140   -0.272340
H     0.046400    1.922900    1.291100   -0.052280    0.211460   -0.292040
H    -0.772200   -0.416500    1.513200    0.064340    0.131260    0.057020
H    -0.931000   -0.386700   -1.587700   -0.248460   -0.187100    0.079280
H    -1.475400   -1.713500   -0.487100    0.078220   -0.134060    0.301700
H     0.797600   -2.164400   -1.480500   -0.023660    0.201760   -0.264740
H     0.836800   -2.071100    0.324800    0.110640   -0.145180   -0.250600
H     2.751900   -0.838400   -0.622400    0.014520    0.033620    0.009900
H     1.656400    0.140100   -1.678000    0.059480    0.150500    0.071900
19
51  Energy: -1255.48132  Freq: 138.28165
O    -2.200500    0.634100    0.426900    0.021780    0.080720   -0.174400
C     1.560900    0.634100    0.426900    0.022600   -0.037720    0.002760
C     0.164800    1.219400    0.426900    0.021660   -0.047260    0.144640
C    -0.881000    0.112100    0.522100   -0.024420   -0.012660    0.047140
C    -0.720300   -0.895800   -0.611900   -0.000180   -0.100080    0.127580
C     0.680600   -1.469000   -0.608900    0.039520    0.003000    0.012920
C     1.731200   -0.379700   -0.686700   -0.066100    0.092860   -0.127880
H    -2.267900    1.339100    1.080900   -0.030540    0.110060   -0.212120
H     2.310400    1.458400    0.303400    0.009940   -0.019620    0.048620
H     1.760500    0.141600    1.414900    0.090080   -0.152800   -0.068800
H    -0.007000    1.805900   -0.512900   -0.010080    0.075000    0.224440
H     0.046400    1.922900    1.291100    0.066000   -0.153420    0.238440
H    -0.772200   -0.416500    1.513200   -0.192880    0.039100    0.090980
H    -0.931000   -0.386700   -1.587700   -0.139140   -0.201180    0.103020
H    -1.475400   -1.713500   -0.487100    0.078080   -0.153080    0.266680
H     0.797600   -2.164400   -1.480500    0.003740   -0.017160    0.024300
H     0.836800   -2.071100    0.324800    0.185380    0.048700    0.017520
H     2.751900   -0.838400   -0.622400   -0.011100    0.185460   -0.365800
H     1.656400    0.140100   -1.678000   -0.312620    0.171360   -0.067520
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnits="1/cm" yUnits="TRANSMITTANCE" >
<PeakData id="1" title="O-H stretch (~3370 cm-1)" peakShape="broad" model="3.1" xMax="3420" xMin="3320"  yMax="1" yMin="0" />
<PeakData id="2" title="C-H asymmetric stretch (~2940 cm-1)" peakShape="broad" model="3.8" xMax="2960" xMin="2920"  yMax="1" yMin="0" />
<PeakData id="3" title="C-H symmetric stretch (~2860 cm-1)" peakShape="broad" model="3.2" xMax="2880" xMin="2860"  yMax="1" yMin="0" />
</Peaks>
##XUNITS=1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR=1.0000000000
##YFACTOR=0.0000294594
##FIRSTX=570.00012207
##LASTX=4400.00683594
##FIRSTY=0.04721955
##NPOINTS=3831
##DELTAX=1.00000179
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4400C0733
##END=$$ End of the data block
##TITLE= cyclohexanone (thin film)
##JCAMP-DX= 5.01
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##BLOCK_ID=4
##ORIGIN= Dep't of Chem, UWI, Mona, JAMAICA
##OWNER= public domain
##LONGDATE= 26 Mar 2004 08:23:52
##DATE= 26 Mar 2004 08:23:52
##$MODELS=
<Models>
 <ModelData id="cyclohexanone" type="MOL">
cyclohexanone
RLDSViewer          3D                             0

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.9021   -1.4689    0.6408 C   0  0  0  0  0  0  0  0  0  1
    0.6105   -1.4689    0.6408 C   0  0  0  0  0  0  0  0  0  2
    1.1718   -0.0690    0.6408 C   0  0  0  0  0  0  0  0  0  3
    0.4522    0.9463   -0.2032 C   0  0  0  0  0  0  0  0  0  4
   -0.9897    0.7254   -0.5649 C   0  0  0  0  0  0  0  0  0  5
   -1.4229   -0.7239   -0.5685 C   0  0  0  0  0  0  0  0  0  6
   -1.0520   -1.2244   -1.5017 H   0  0  0  0  0  0  0  0  0  7
    1.0359    1.9756   -0.5667 O   0  0  0  0  0  0  0  0  0  8
   -1.2799   -2.5242    0.6272 H   0  0  0  0  0  0  0  0  0  9
   -1.2837   -0.9878    1.5794 H   0  0  0  0  0  0  0  0  0 10
    0.9793   -2.0229   -0.2634 H   0  0  0  0  0  0  0  0  0 11
    0.9909   -2.0169    1.5426 H   0  0  0  0  0  0  0  0  0 12
    2.2483   -0.0967    0.3183 H   0  0  0  0  0  0  0  0  0 13
    1.1578    0.3348    1.6926 H   0  0  0  0  0  0  0  0  0 14
   -1.6034    1.2984    0.1839 H   0  0  0  0  0  0  0  0  0 15
   -1.1861    1.1828   -1.5714 H   0  0  0  0  0  0  0  0  0 16
   -2.5436   -0.7672   -0.5923 H   0  0  0  0  0  0  0  0  0 17
  1 10  1  0  0  0
  1  2  1  0  0  0
  1  9  1  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  2 12  1  0  0  0
  2 11  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  8  2  0  0  0
  5 16  1  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  6  7  1  0  0  0
  6 17  1  0  0  0
M  END
</ModelData>
 <ModelData id="4" type="XYZVIB" vibrationScale="0.1" baseModel="cyclohexanone">
17
1  Energy: -1227.29289  Freq: 3101.95177
C    -0.902100   -1.468900    0.640800    0.045420    0.032480   -0.058500
C     0.610500   -1.468900    0.640800    0.020080   -0.019240   -0.007060
C     1.171800   -0.069000    0.640800   -0.001300   -0.003580   -0.002360
C     0.452200    0.946300   -0.203200    0.000800    0.000700   -0.000220
C    -0.989700    0.725400   -0.564900    0.002120   -0.007500   -0.002100
C    -1.422900   -0.723900   -0.568500   -0.016520   -0.014280   -0.036760
H    -1.052000   -1.224400   -1.501700   -0.177880    0.224340    0.424100
O     1.035900    1.975600   -0.566700   -0.000060   -0.000160    0.000020
H    -1.279900   -2.524200    0.627200   -0.289440   -0.850840   -0.037680
H    -1.283700   -0.987800    1.579400   -0.306880    0.422960    0.778080
H     0.979300   -2.022900   -0.263400   -0.109580    0.160420    0.271740
H     0.990900   -2.016900    1.542600   -0.073380    0.110560   -0.200120
H     2.248300   -0.096700    0.318300    0.007500   -0.002420   -0.003600
H     1.157800    0.334800    1.692600    0.000240    0.013260    0.033180
H    -1.603400    1.298400    0.183900   -0.042180    0.040420    0.051620
H    -1.186100    1.182800   -1.571400   -0.005560    0.010560   -0.033520
H    -2.543600   -0.767200   -0.592300    0.394840    0.009200   -0.009000
17
2  Energy: -1227.29289  Freq: 3094.86606
C    -0.902100   -1.468900    0.640800    0.021600    0.015120   -0.009940
C     0.610500   -1.468900    0.640800    0.021080   -0.028520   -0.000460
C     1.171800   -0.069000    0.640800   -0.002000   -0.004520   -0.002580
C     0.452200    0.946300   -0.203200   -0.002320   -0.000060   -0.000700
C    -0.989700    0.725400   -0.564900   -0.004780    0.014520    0.002460
C    -1.422900   -0.723900   -0.568500    0.045680    0.032440    0.050540
H    -1.052000   -1.224400   -1.501700    0.310300   -0.376340   -0.702200
O     1.035900    1.975600   -0.566700   -0.000020    0.000200   -0.000080
H    -1.279900   -2.524200    0.627200   -0.119120   -0.352660   -0.008720
H    -1.283700   -0.987800    1.579400   -0.085420    0.123760    0.213800
H     0.979300   -2.022900   -0.263400   -0.129400    0.194340    0.338780
H     0.990900   -2.016900    1.542600   -0.134220    0.193820   -0.340920
H     2.248300   -0.096700    0.318300    0.022800   -0.003080   -0.008220
H     1.157800    0.334800    1.692600   -0.000600    0.017540    0.046120
H    -1.603400    1.298400    0.183900    0.090860   -0.084180   -0.112920
H    -1.186100    1.182800   -1.571400    0.017840   -0.039200    0.102840
H    -2.543600   -0.767200   -0.592300   -0.917340   -0.022280    0.004160
17
3  Energy: -1227.29289  Freq: 3092.58249
C    -0.902100   -1.468900    0.640800    0.015800    0.029940   -0.017120
C     0.610500   -1.468900    0.640800   -0.042500    0.067820   -0.010000
C     1.171800   -0.069000    0.640800    0.001920    0.008640    0.004640
C     0.452200    0.946300   -0.203200   -0.000220   -0.001620    0.000820
C    -0.989700    0.725400   -0.564900   -0.000500    0.002800    0.001480
C    -1.422900   -0.723900   -0.568500    0.017280    0.010460    0.013180
H    -1.052000   -1.224400   -1.501700    0.088740   -0.105120   -0.196620
O     1.035900    1.975600   -0.566700    0.000140    0.000160    0.000000
H    -1.279900   -2.524200    0.627200   -0.183780   -0.518140   -0.013980
H    -1.283700   -0.987800    1.579400   -0.095840    0.150280    0.256220
H     0.979300   -2.022900   -0.263400    0.268280   -0.403300   -0.712860
H     0.990900   -2.016900    1.542600    0.332500   -0.477160    0.831880
H     2.248300   -0.096700    0.318300   -0.027740    0.004360    0.010580
H     1.157800    0.334800    1.692600    0.000820   -0.030840   -0.081140
H    -1.603400    1.298400    0.183900    0.018640   -0.017360   -0.022780
H    -1.186100    1.182800   -1.571400    0.001880   -0.004120    0.012020
H    -2.543600   -0.767200   -0.592300   -0.307860   -0.008060    0.000040
17
4  Energy: -1227.29289  Freq: 3084.77173
C    -0.902100   -1.468900    0.640800   -0.000920   -0.002220   -0.000900
C     0.610500   -1.468900    0.640800   -0.000740    0.001820    0.000280
C     1.171800   -0.069000    0.640800    0.003740    0.000440    0.002040
C     0.452200    0.946300   -0.203200   -0.010540    0.000100   -0.002780
C    -0.989700    0.725400   -0.564900   -0.058880    0.078580   -0.041260
C    -1.422900   -0.723900   -0.568500   -0.016040    0.005080   -0.007560
H    -1.052000   -1.224400   -1.501700   -0.041520    0.041400    0.078860
O     1.035900    1.975600   -0.566700    0.000560    0.001220   -0.000480
H    -1.279900   -2.524200    0.627200    0.004380    0.011360    0.000540
H    -1.283700   -0.987800    1.579400   -0.004980    0.005720    0.011800
H     0.979300   -2.022900   -0.263400    0.008000   -0.012200   -0.020980
H     0.990900   -2.016900    1.542600    0.007580   -0.010540    0.018880
H     2.248300   -0.096700    0.318300   -0.035240    0.000460    0.012760
H     1.157800    0.334800    1.692600    0.002020   -0.012020   -0.029540
H    -1.603400    1.298400    0.183900    0.566840   -0.512020   -0.737900
H    -1.186100    1.182800   -1.571400    0.227440   -0.542240    1.269660
H    -2.543600   -0.767200   -0.592300    0.250220    0.011800    0.001600
17
5  Energy: -1227.29289  Freq: 3076.35538
C    -0.902100   -1.468900    0.640800    0.000220    0.000760    0.000620
C     0.610500   -1.468900    0.640800   -0.010020   -0.001700   -0.010520
C     1.171800   -0.069000    0.640800   -0.100640   -0.025020   -0.040940
C     0.452200    0.946300   -0.203200   -0.007480    0.006680   -0.007200
C    -0.989700    0.725400   -0.564900   -0.000200    0.001620   -0.000720
C    -1.422900   -0.723900   -0.568500   -0.000720   -0.000400   -0.000700
H    -1.052000   -1.224400   -1.501700   -0.005100    0.006120    0.011440
O     1.035900    1.975600   -0.566700   -0.000820   -0.001080    0.000320
H    -1.279900   -2.524200    0.627200    0.004760    0.010400    0.000300
H    -1.283700   -0.987800    1.579400    0.005440   -0.007780   -0.014420
H     0.979300   -2.022900   -0.263400   -0.002200    0.002980   -0.005880
H     0.990900   -2.016900    1.542600    0.050060   -0.078140    0.124440
H     2.248300   -0.096700    0.318300    1.397300   -0.057740   -0.453260
H     1.157800    0.334800    1.692600   -0.060460    0.383100    1.023240
H    -1.603400    1.298400    0.183900    0.014740   -0.012140   -0.017900
H    -1.186100    1.182800   -1.571400    0.008180   -0.014920    0.035840
H    -2.543600   -0.767200   -0.592300    0.016580    0.000460   -0.000060
17
6  Energy: -1227.29289  Freq: 3035.21205
C    -0.902100   -1.468900    0.640800    0.000120   -0.077440   -0.047200
C     0.610500   -1.468900    0.640800   -0.003160    0.000400   -0.050920
C     1.171800   -0.069000    0.640800    0.009140   -0.001860   -0.011040
C     0.452200    0.946300   -0.203200    0.000300   -0.000380   -0.000980
C    -0.989700    0.725400   -0.564900    0.005820    0.000260   -0.019740
C    -1.422900   -0.723900   -0.568500    0.051120   -0.015260   -0.026400
H    -1.052000   -1.224400   -1.501700   -0.110520    0.178860    0.340780
O     1.035900    1.975600   -0.566700   -0.000120   -0.000240    0.000000
H    -1.279900   -2.524200    0.627200    0.266200    0.700420   -0.015960
H    -1.283700   -0.987800    1.579400   -0.248860    0.268880    0.585040
H     0.979300   -2.022900   -0.263400   -0.128480    0.184300    0.272320
H     0.990900   -2.016900    1.542600    0.155500   -0.226360    0.345840
H     2.248300   -0.096700    0.318300   -0.113660    0.001580    0.029560
H     1.157800    0.334800    1.692600    0.004760    0.038140    0.091300
H    -1.603400    1.298400    0.183900   -0.082260    0.082320    0.093360
H    -1.186100    1.182800   -1.571400    0.033580   -0.070820    0.145200
H    -2.543600   -0.767200   -0.592300   -0.529220   -0.030340   -0.025040
17
7  Energy: -1227.29289  Freq: 3025.84328
C    -0.902100   -1.468900    0.640800   -0.001300   -0.017880   -0.014160
C     0.610500   -1.468900    0.640800    0.000980   -0.001560   -0.065420
C     1.171800   -0.069000    0.640800    0.013720   -0.004840   -0.018800
C     0.452200    0.946300   -0.203200    0.000320   -0.000240    0.000960
C    -0.989700    0.725400   -0.564900   -0.012140    0.003520    0.041980
C    -1.422900   -0.723900   -0.568500   -0.066760    0.020400    0.042700
H    -1.052000   -1.224400   -1.501700    0.197040   -0.305560   -0.561700
O     1.035900    1.975600   -0.566700    0.000220    0.000100    0.000080
H    -1.279900   -2.524200    0.627200    0.057660    0.152260   -0.005720
H    -1.283700   -0.987800    1.579400   -0.078760    0.084860    0.170440
H     0.979300   -2.022900   -0.263400   -0.183300    0.274760    0.414020
H     0.990900   -2.016900    1.542600    0.184840   -0.267500    0.402980
H     2.248300   -0.096700    0.318300   -0.180760    0.001900    0.046200
H     1.157800    0.334800    1.692600    0.006540    0.067820    0.167900
H    -1.603400    1.298400    0.183900    0.194700   -0.188500   -0.222200
H    -1.186100    1.182800   -1.571400   -0.069600    0.146960   -0.297820
H    -2.543600   -0.767200   -0.592300    0.644620    0.038600    0.036640
17
8  Energy: -1227.29289  Freq: 3018.67174
C    -0.902100   -1.468900    0.640800   -0.003300    0.056660    0.039480
C     0.610500   -1.468900    0.640800    0.002560   -0.003520   -0.070760
C     1.171800   -0.069000    0.640800    0.020260   -0.009220   -0.028980
C     0.452200    0.946300   -0.203200    0.001220   -0.000160   -0.001940
C    -0.989700    0.725400   -0.564900    0.008320   -0.003820   -0.029520
C    -1.422900   -0.723900   -0.568500    0.023920   -0.007940   -0.016680
H    -1.052000   -1.224400   -1.501700   -0.086620    0.133100    0.239100
O     1.035900    1.975600   -0.566700   -0.000180   -0.000480    0.000020
H    -1.279900   -2.524200    0.627200   -0.173320   -0.447740    0.015880
H    -1.283700   -0.987800    1.579400    0.231360   -0.267000   -0.557840
H     0.979300   -2.022900   -0.263400   -0.217280    0.333680    0.506380
H     0.990900   -2.016900    1.542600    0.181580   -0.262740    0.390080
H     2.248300   -0.096700    0.318300   -0.269840    0.002840    0.068540
H     1.157800    0.334800    1.692600    0.008400    0.107940    0.273460
H    -1.603400    1.298400    0.183900   -0.146600    0.139040    0.167760
H    -1.186100    1.182800   -1.571400    0.047540   -0.099860    0.201620
H    -2.543600   -0.767200   -0.592300   -0.203900   -0.013020   -0.013640
17
9  Energy: -1227.29289  Freq: 3005.18825
C    -0.902100   -1.468900    0.640800    0.000680   -0.013080   -0.009360
C     0.610500   -1.468900    0.640800    0.000120    0.000520    0.005240
C     1.171800   -0.069000    0.640800   -0.000780    0.000400    0.001460
C     0.452200    0.946300   -0.203200    0.003820    0.001380   -0.003600
C    -0.989700    0.725400   -0.564900    0.033280   -0.016400   -0.109960
C    -1.422900   -0.723900   -0.568500   -0.047000    0.016760    0.031720
H    -1.052000   -1.224400   -1.501700    0.176880   -0.254520   -0.486300
O     1.035900    1.975600   -0.566700   -0.000880   -0.001280    0.000120
H    -1.279900   -2.524200    0.627200    0.033940    0.086860   -0.004420
H    -1.283700   -0.987800    1.579400   -0.064640    0.074420    0.150740
H     0.979300   -2.022900   -0.263400    0.019560   -0.029960   -0.045820
H     0.990900   -2.016900    1.542600   -0.010560    0.015180   -0.021620
H     2.248300   -0.096700    0.318300    0.014040    0.000000   -0.003620
H     1.157800    0.334800    1.692600   -0.000540   -0.005220   -0.013760
H    -1.603400    1.298400    0.183900   -0.622680    0.576220    0.713700
H    -1.186100    1.182800   -1.571400    0.167280   -0.343600    0.688760
H    -2.543600   -0.767200   -0.592300    0.418360    0.025300    0.027020
17
10  Energy: -1227.29289  Freq: 2995.12937
C    -0.902100   -1.468900    0.640800    0.000220   -0.007660   -0.005300
C     0.610500   -1.468900    0.640800   -0.001160    0.003180    0.048820
C     1.171800   -0.069000    0.640800    0.065820   -0.034280   -0.103640
C     0.452200    0.946300   -0.203200    0.001940    0.001900   -0.005200
C    -0.989700    0.725400   -0.564900   -0.000840    0.000380    0.002240
C    -1.422900   -0.723900   -0.568500   -0.000740    0.000460    0.000300
H    -1.052000   -1.224400   -1.501700    0.004000   -0.006280   -0.011500
O     1.035900    1.975600   -0.566700   -0.000400   -0.001480    0.000340
H    -1.279900   -2.524200    0.627200    0.019220    0.048260   -0.002380
H    -1.283700   -0.987800    1.579400   -0.037140    0.045100    0.094100
H     0.979300   -2.022900   -0.263400    0.174180   -0.248840   -0.394640
H     0.990900   -2.016900    1.542600   -0.124860    0.176520   -0.263520
H     2.248300   -0.096700    0.318300   -0.835400    0.011180    0.204400
H     1.157800    0.334800    1.692600    0.018260    0.431460    1.146820
H    -1.603400    1.298400    0.183900    0.013760   -0.012500   -0.015440
H    -1.186100    1.182800   -1.571400   -0.003680    0.007960   -0.015720
H    -2.543600   -0.767200   -0.592300    0.000520    0.000160    0.000460
17
11  Energy: -1227.29289  Freq: 2042.8317
C    -0.902100   -1.468900    0.640800    0.000180   -0.000460   -0.000660
C     0.610500   -1.468900    0.640800   -0.001600    0.012580   -0.005160
C     1.171800   -0.069000    0.640800   -0.005940    0.034560   -0.024340
C     0.452200    0.946300   -0.203200   -0.349880   -0.611240    0.214760
C    -0.989700    0.725400   -0.564900    0.040900    0.017540    0.001020
C    -1.422900   -0.723900   -0.568500    0.011600    0.010000    0.002280
H    -1.052000   -1.224400   -1.501700   -0.005200   -0.004180    0.002660
O     1.035900    1.975600   -0.566700    0.236060    0.415760   -0.147200
H    -1.279900   -2.524200    0.627200    0.000000    0.001860    0.002200
H    -1.283700   -0.987800    1.579400    0.001420    0.004040    0.000000
H     0.979300   -2.022900   -0.263400   -0.002320   -0.004380    0.005480
H     0.990900   -2.016900    1.542600   -0.007900    0.008180   -0.015960
H     2.248300   -0.096700    0.318300    0.009700   -0.099280    0.031160
H     1.157800    0.334800    1.692600   -0.039040   -0.016420    0.039080
H    -1.603400    1.298400    0.183900   -0.016480   -0.020820    0.048280
H    -1.186100    1.182800   -1.571400   -0.077320   -0.067100   -0.016600
H    -2.543600   -0.767200   -0.592300    0.021660   -0.002100    0.001040
17
12  Energy: -1227.29289  Freq: 1447.02589
C    -0.902100   -1.468900    0.640800    0.036880   -0.041860    0.038860
C     0.610500   -1.468900    0.640800    0.038520    0.163920   -0.028400
C     1.171800   -0.069000    0.640800    0.033100   -0.328640    0.123640
C     0.452200    0.946300   -0.203200   -0.226760    0.094940   -0.127580
C    -0.989700    0.725400   -0.564900    0.183820    0.074940    0.053440
C    -1.422900   -0.723900   -0.568500   -0.051680   -0.001680   -0.041780
H    -1.052000   -1.224400   -1.501700    0.034300   -0.102440    0.056200
O     1.035900    1.975600   -0.566700    0.003280    0.017240   -0.009680
H    -1.279900   -2.524200    0.627200   -0.270000    0.082620   -0.092940
H    -1.283700   -0.987800    1.579400   -0.081240    0.039720   -0.052500
H     0.979300   -2.022900   -0.263400    0.016980   -0.044140    0.067260
H     0.990900   -2.016900    1.542600    0.055020    0.111100   -0.022660
H     2.248300   -0.096700    0.318300    0.016320    0.269500    0.041900
H     1.157800    0.334800    1.692600    0.089260    0.254940   -0.102080
H    -1.603400    1.298400    0.183900   -0.059440   -0.080500   -0.004300
H    -1.186100    1.182800   -1.571400    0.004500   -0.104320   -0.019220
H    -2.543600   -0.767200   -0.592300   -0.023120   -0.242680    0.065260
17
13  Energy: -1227.29289  Freq: 1431.75638
C    -0.902100   -1.468900    0.640800    0.125240    0.070100   -0.022320
C     0.610500   -1.468900    0.640800   -0.232180   -0.152080   -0.001800
C     1.171800   -0.069000    0.640800    0.091300    0.089800    0.013500
C     0.452200    0.946300   -0.203200   -0.075220    0.005520   -0.043440
C    -0.989700    0.725400   -0.564900    0.126380    0.157700    0.008760
C    -1.422900   -0.723900   -0.568500   -0.042200   -0.175920    0.065700
H    -1.052000   -1.224400   -1.501700   -0.021640    0.188340   -0.116880
O     1.035900    1.975600   -0.566700   -0.015620   -0.025900    0.011940
H    -1.279900   -2.524200    0.627200   -0.020280    0.077740   -0.049560
H    -1.283700   -0.987800    1.579400   -0.134060   -0.116040   -0.011700
H     0.979300   -2.022900   -0.263400    0.358020    0.210380    0.014760
H     0.990900   -2.016900    1.542600    0.384660    0.241920   -0.022060
H     2.248300   -0.096700    0.318300    0.040060    0.030840   -0.040400
H     1.157800    0.334800    1.692600   -0.083760   -0.052100    0.041260
H    -1.603400    1.298400    0.183900   -0.112960   -0.167120    0.047700
H    -1.186100    1.182800   -1.571400   -0.054320   -0.111480   -0.065640
H    -2.543600   -0.767200   -0.592300   -0.028180    0.166360   -0.230100
17
14  Energy: -1227.29289  Freq: 1425.4223
C    -0.902100   -1.468900    0.640800   -0.040100   -0.045500    0.066740
C     0.610500   -1.468900    0.640800    0.084580   -0.052500    0.004400
C     1.171800   -0.069000    0.640800    0.008880    0.116320   -0.025680
C     0.452200    0.946300   -0.203200   -0.038080   -0.001780   -0.022360
C    -0.989700    0.725400   -0.564900    0.124280    0.099100    0.032420
C    -1.422900   -0.723900   -0.568500   -0.068520    0.018140   -0.095960
H    -1.052000   -1.224400   -1.501700    0.271960   -0.114640    0.138960
O     1.035900    1.975600   -0.566700   -0.019200   -0.033360    0.013900
H    -1.279900   -2.524200    0.627200    0.112460   -0.078200   -0.254240
H    -1.283700   -0.987800    1.579400    0.100500    0.238800   -0.053460
H     0.979300   -2.022900   -0.263400   -0.225960    0.119000   -0.197440
H     0.990900   -2.016900    1.542600   -0.305380    0.060220    0.212360
H     2.248300   -0.096700    0.318300    0.007580   -0.382200    0.036660
H     1.157800    0.334800    1.692600   -0.059500   -0.244720    0.100060
H    -1.603400    1.298400    0.183900   -0.179080   -0.198100    0.005660
H    -1.186100    1.182800   -1.571400   -0.218700   -0.306200   -0.088420
H    -2.543600   -0.767200   -0.592300   -0.045940   -0.158300    0.361280
17
15  Energy: -1227.29289  Freq: 1421.61784
C    -0.902100   -1.468900    0.640800   -0.244420    0.107740   -0.158060
C     0.610500   -1.468900    0.640800    0.161700   -0.002340    0.029740
C     1.171800   -0.069000    0.640800    0.005020   -0.020220    0.018160
C     0.452200    0.946300   -0.203200   -0.077480    0.024480   -0.043980
C    -0.989700    0.725400   -0.564900    0.055040    0.061020   -0.004900
C    -1.422900   -0.723900   -0.568500    0.074120   -0.154200    0.144600
H    -1.052000   -1.224400   -1.501700   -0.242880    0.153500   -0.166540
O     1.035900    1.975600   -0.566700   -0.004260   -0.005580    0.002260
H    -1.279900   -2.524200    0.627200    0.241540   -0.077280    0.133480
H    -1.283700   -0.987800    1.579400    0.321520   -0.144800    0.204280
H     0.979300   -2.022900   -0.263400   -0.180000    0.102640   -0.151200
H     0.990900   -2.016900    1.542600    0.073160    0.150660    0.121120
H     2.248300   -0.096700    0.318300   -0.002980   -0.291480    0.018460
H     1.157800    0.334800    1.692600   -0.041080   -0.135300    0.053820
H    -1.603400    1.298400    0.183900    0.034020    0.038680   -0.002140
H    -1.186100    1.182800   -1.571400    0.124020    0.194580    0.049940
H    -2.543600   -0.767200   -0.592300    0.050500   -0.098980   -0.125000
17
16  Energy: -1227.29289  Freq: 1411.14653
C    -0.902100   -1.468900    0.640800   -0.053580   -0.043240    0.069280
C     0.610500   -1.468900    0.640800   -0.024460    0.063660   -0.003320
C     1.171800   -0.069000    0.640800   -0.002660    0.026020   -0.011840
C     0.452200    0.946300   -0.203200    0.010920   -0.008600    0.006240
C    -0.989700    0.725400   -0.564900    0.014900    0.048540   -0.007480
C    -1.422900   -0.723900   -0.568500    0.026020   -0.016800    0.046940
H    -1.052000   -1.224400   -1.501700   -0.401880    0.012560   -0.149780
O     1.035900    1.975600   -0.566700   -0.007800   -0.009820    0.003340
H    -1.279900   -2.524200    0.627200    0.243500   -0.112060   -0.620160
H    -1.283700   -0.987800    1.579400    0.282740    0.601460   -0.152360
H     0.979300   -2.022900   -0.263400    0.224400   -0.360020    0.336760
H     0.990900   -2.016900    1.542600    0.137120   -0.402580   -0.328360
H     2.248300   -0.096700    0.318300   -0.000800   -0.043860   -0.002660
H     1.157800    0.334800    1.692600   -0.023620   -0.025860    0.011320
H    -1.603400    1.298400    0.183900   -0.015500   -0.085260    0.062820
H    -1.186100    1.182800   -1.571400   -0.004160   -0.073340   -0.049720
H    -2.543600   -0.767200   -0.592300    0.025700   -0.184240   -0.350240
17
17  Energy: -1227.29289  Freq: 1410.22937
C    -0.902100   -1.468900    0.640800    0.003860    0.021300   -0.020360
C     0.610500   -1.468900    0.640800    0.068400    0.110940    0.004340
C     1.171800   -0.069000    0.640800   -0.067040   -0.014920   -0.030440
C     0.452200    0.946300   -0.203200    0.074700   -0.031700    0.041680
C    -0.989700    0.725400   -0.564900   -0.014080    0.102180   -0.027740
C    -1.422900   -0.723900   -0.568500   -0.052180   -0.188340    0.009780
H    -1.052000   -1.224400   -1.501700    0.518680    0.333940   -0.008020
O     1.035900    1.975600   -0.566700   -0.011080   -0.000860   -0.002800
H    -1.279900   -2.524200    0.627200   -0.304920    0.122520   -0.073380
H    -1.283700   -0.987800    1.579400   -0.081640   -0.103660    0.013600
H     0.979300   -2.022900   -0.263400   -0.059920   -0.336540    0.202540
H     0.990900   -2.016900    1.542600   -0.055460   -0.373480   -0.223720
H     2.248300   -0.096700    0.318300   -0.011780    0.029740    0.074900
H     1.157800    0.334800    1.692600    0.105200    0.018400   -0.020260
H    -1.603400    1.298400    0.183900   -0.029020   -0.126600    0.098420
H    -1.186100    1.182800   -1.571400   -0.006200   -0.095440   -0.089380
H    -2.543600   -0.767200   -0.592300   -0.062320    0.551200    0.340500
17
18  Energy: -1227.29289  Freq: 1399.27588
C    -0.902100   -1.468900    0.640800    0.034540    0.007280   -0.043920
C     0.610500   -1.468900    0.640800    0.026760    0.052280    0.010780
C     1.171800   -0.069000    0.640800   -0.017680    0.078560   -0.034200
C     0.452200    0.946300   -0.203200   -0.009020   -0.007440   -0.005940
C    -0.989700    0.725400   -0.564900    0.078180    0.042220    0.020320
C    -1.422900   -0.723900   -0.568500    0.001880    0.059840   -0.000300
H    -1.052000   -1.224400   -1.501700   -0.311780   -0.197720   -0.005220
O     1.035900    1.975600   -0.566700   -0.014720   -0.025640    0.010220
H    -1.279900   -2.524200    0.627200   -0.287400    0.098120    0.518480
H    -1.283700   -0.987800    1.579400   -0.250800   -0.466860    0.111180
H     0.979300   -2.022900   -0.263400    0.018340   -0.322360    0.217220
H     0.990900   -2.016900    1.542600   -0.010560   -0.395840   -0.234240
H     2.248300   -0.096700    0.318300    0.011560   -0.251540    0.088140
H     1.157800    0.334800    1.692600    0.012920   -0.182520    0.068340
H    -1.603400    1.298400    0.183900   -0.142360   -0.106600   -0.040820
H    -1.186100    1.182800   -1.571400   -0.188960   -0.154840   -0.021120
H    -2.543600   -0.767200   -0.592300    0.016600   -0.386340   -0.229400
17
19  Energy: -1227.29289  Freq: 1394.69677
C    -0.902100   -1.468900    0.640800   -0.090180    0.028600   -0.048900
C     0.610500   -1.468900    0.640800   -0.071700   -0.006720    0.013760
C     1.171800   -0.069000    0.640800    0.056340    0.020960    0.022880
C     0.452200    0.946300   -0.203200   -0.053460    0.020700   -0.029640
C    -0.989700    0.725400   -0.564900    0.026800   -0.066980    0.024200
C    -1.422900   -0.723900   -0.568500   -0.004600    0.046480   -0.061140
H    -1.052000   -1.224400   -1.501700    0.432460   -0.092240    0.203100
O     1.035900    1.975600   -0.566700    0.006440   -0.001500    0.002840
H    -1.279900   -2.524200    0.627200    0.315580   -0.117440    0.160480
H    -1.283700   -0.987800    1.579400    0.235800   -0.056040    0.125780
H     0.979300   -2.022900   -0.263400    0.371520   -0.205300    0.296960
H     0.990900   -2.016900    1.542600    0.449860   -0.202140   -0.308520
H     2.248300   -0.096700    0.318300   -0.008780   -0.087160   -0.122000
H     1.157800    0.334800    1.692600   -0.168860   -0.038200    0.027820
H    -1.603400    1.298400    0.183900   -0.026220    0.159820   -0.168480
H    -1.186100    1.182800   -1.571400   -0.068600    0.151620    0.119020
H    -2.543600   -0.767200   -0.592300   -0.004460   -0.002180    0.560160
17
20  Energy: -1227.29289  Freq: 1374.76349
C    -0.902100   -1.468900    0.640800    0.033360    0.002200    0.016360
C     0.610500   -1.468900    0.640800    0.000280   -0.007020    0.001160
C     1.171800   -0.069000    0.640800   -0.050920    0.021200   -0.045580
C     0.452200    0.946300   -0.203200   -0.007960   -0.003140   -0.000080
C    -0.989700    0.725400   -0.564900    0.100240   -0.066960    0.022020
C    -1.422900   -0.723900   -0.568500   -0.017300   -0.050900    0.024560
H    -1.052000   -1.224400   -1.501700    0.007480    0.089140   -0.044980
O     1.035900    1.975600   -0.566700   -0.002280   -0.006780    0.002100
H    -1.279900   -2.524200    0.627200   -0.063320    0.038140   -0.187400
H    -1.283700   -0.987800    1.579400   -0.042520    0.109660   -0.073740
H     0.979300   -2.022900   -0.263400   -0.066360   -0.001320   -0.030080
H     0.990900   -2.016900    1.542600   -0.097940   -0.035120    0.021840
H     2.248300   -0.096700    0.318300    0.101060    0.065440    0.399840
H     1.157800    0.334800    1.692600    0.399660   -0.047400    0.006100
H    -1.603400    1.298400    0.183900   -0.311520    0.474700   -0.671240
H    -1.186100    1.182800   -1.571400   -0.564760    0.602600    0.416320
H    -2.543600   -0.767200   -0.592300   -0.013320    0.058460   -0.089800
17
21  Energy: -1227.29289  Freq: 1371.1108
C    -0.902100   -1.468900    0.640800   -0.054080    0.024980   -0.035200
C     0.610500   -1.468900    0.640800   -0.040220   -0.047620    0.015340
C     1.171800   -0.069000    0.640800   -0.081920   -0.019160   -0.065520
C     0.452200    0.946300   -0.203200    0.022820   -0.011960    0.014080
C    -0.989700    0.725400   -0.564900    0.001640    0.045420    0.002460
C    -1.422900   -0.723900   -0.568500    0.008340    0.035320   -0.019660
H    -1.052000   -1.224400   -1.501700    0.013440   -0.120180    0.066900
O     1.035900    1.975600   -0.566700   -0.005640   -0.002060   -0.001000
H    -1.279900   -2.524200    0.627200    0.279420   -0.097180    0.118720
H    -1.283700   -0.987800    1.579400    0.195260   -0.042120    0.099220
H     0.979300   -2.022900   -0.263400    0.096500    0.071460   -0.004740
H     0.990900   -2.016900    1.542600    0.170660    0.051780   -0.021020
H     2.248300   -0.096700    0.318300    0.198260    0.435780    0.705160
H     1.157800    0.334800    1.692600    0.791980    0.113940   -0.063960
H    -1.603400    1.298400    0.183900    0.000040   -0.228980    0.190640
H    -1.186100    1.182800   -1.571400    0.041860   -0.309080   -0.151780
H    -2.543600   -0.767200   -0.592300    0.011080   -0.164340    0.131540
17
22  Energy: -1227.29289  Freq: 1340.07578
C    -0.902100   -1.468900    0.640800    0.053440   -0.017560    0.031280
C     0.610500   -1.468900    0.640800   -0.001220   -0.004320    0.000160
C     1.171800   -0.069000    0.640800    0.020860    0.063740   -0.020920
C     0.452200    0.946300   -0.203200   -0.159820    0.060400   -0.088880
C    -0.989700    0.725400   -0.564900   -0.042960   -0.071920    0.007680
C    -1.422900   -0.723900   -0.568500    0.005200    0.002920    0.003840
H    -1.052000   -1.224400   -1.501700    0.087240    0.070380    0.002300
O     1.035900    1.975600   -0.566700    0.014620   -0.004680    0.007440
H    -1.279900   -2.524200    0.627200   -0.123140    0.047220   -0.079960
H    -1.283700   -0.987800    1.579400   -0.173520    0.067940   -0.104640
H     0.979300   -2.022900   -0.263400    0.018040   -0.078820    0.050480
H     0.990900   -2.016900    1.542600   -0.078260   -0.134600   -0.040760
H     2.248300   -0.096700    0.318300    0.152280   -0.460240    0.493260
H     1.157800    0.334800    1.692600    0.299860   -0.385440    0.151560
H    -1.603400    1.298400    0.183900    0.411680    0.141680    0.224160
H    -1.186100    1.182800   -1.571400    0.655520    0.212620   -0.011080
H    -2.543600   -0.767200   -0.592300    0.001600    0.197540   -0.007200
17
23  Energy: -1227.29289  Freq: 1255.47509
C    -0.902100   -1.468900    0.640800   -0.083040    0.021040    0.135340
C     0.610500   -1.468900    0.640800    0.075040    0.016300   -0.028900
C     1.171800   -0.069000    0.640800   -0.022080   -0.059820   -0.031700
C     0.452200    0.946300   -0.203200    0.016780    0.008080    0.020260
C    -0.989700    0.725400   -0.564900   -0.011260   -0.049460   -0.019580
C    -1.422900   -0.723900   -0.568500    0.005220    0.035340   -0.060580
H    -1.052000   -1.224400   -1.501700   -0.121800    0.577020   -0.388120
O     1.035900    1.975600   -0.566700    0.001660    0.003600   -0.004460
H    -1.279900   -2.524200    0.627200   -0.072140    0.025660    0.020900
H    -1.283700   -0.987800    1.579400   -0.257540   -0.148860    0.132460
H     0.979300   -2.022900   -0.263400    0.840580    0.433140    0.041180
H     0.990900   -2.016900    1.542600    0.106500    0.106460    0.022660
H     2.248300   -0.096700    0.318300    0.021700   -0.295940    0.103920
H     1.157800    0.334800    1.692600    0.002660   -0.189400    0.023440
H    -1.603400    1.298400    0.183900   -0.079680   -0.104020   -0.032720
H    -1.186100    1.182800   -1.571400   -0.228500   -0.189820   -0.044720
H    -2.543600   -0.767200   -0.592300   -0.007460    0.068280    0.014940
17
24  Energy: -1227.29289  Freq: 1246.89607
C    -0.902100   -1.468900    0.640800    0.048960   -0.019800    0.067820
C     0.610500   -1.468900    0.640800   -0.054360   -0.003240    0.012100
C     1.171800   -0.069000    0.640800    0.033640    0.012820    0.025000
C     0.452200    0.946300   -0.203200   -0.060660    0.024740   -0.027620
C    -0.989700    0.725400   -0.564900    0.027700   -0.043140    0.003420
C    -1.422900   -0.723900   -0.568500   -0.005060    0.025820   -0.084260
H    -1.052000   -1.224400   -1.501700   -0.090520    0.566980   -0.402240
O     1.035900    1.975600   -0.566700    0.005140   -0.002700    0.002400
H    -1.279900   -2.524200    0.627200    0.332360   -0.123500    0.206020
H    -1.283700   -0.987800    1.579400    0.596000   -0.282340    0.419920
H     0.979300   -2.022900   -0.263400   -0.397560   -0.228400    0.011200
H     0.990900   -2.016900    1.542600   -0.317200   -0.180600    0.025000
H     2.248300   -0.096700    0.318300    0.016260    0.088160    0.003100
H     1.157800    0.334800    1.692600   -0.009740    0.113580   -0.019940
H    -1.603400    1.298400    0.183900   -0.014880   -0.043140   -0.025000
H    -1.186100    1.182800   -1.571400   -0.071280   -0.128700   -0.031360
H    -2.543600   -0.767200   -0.592300   -0.008720    0.294320   -0.182540
17
25  Energy: -1227.29289  Freq: 1226.9259
C    -0.902100   -1.468900    0.640800   -0.057940    0.033240    0.054820
C     0.610500   -1.468900    0.640800    0.061840   -0.134720   -0.122720
C     1.171800   -0.069000    0.640800    0.022140    0.072680    0.058600
C     0.452200    0.946300   -0.203200   -0.041480    0.024620    0.037460
C    -0.989700    0.725400   -0.564900    0.028580    0.001500   -0.015300
C    -1.422900   -0.723900   -0.568500    0.002700   -0.017040    0.001600
H    -1.052000   -1.224400   -1.501700   -0.017720    0.154780   -0.092000
O     1.035900    1.975600   -0.566700    0.000240   -0.011340    0.000540
H    -1.279900   -2.524200    0.627200    0.143080   -0.051380    0.040360
H    -1.283700   -0.987800    1.579400   -0.525040   -0.020040   -0.128460
H     0.979300   -2.022900   -0.263400    0.027400   -0.417720    0.066640
H     0.990900   -2.016900    1.542600   -0.147540   -0.061260    0.010880
H     2.248300   -0.096700    0.318300    0.008760   -0.140700    0.034080
H     1.157800    0.334800    1.692600    0.102940    0.980900   -0.301560
H    -1.603400    1.298400    0.183900    0.179020    0.084500    0.053400
H    -1.186100    1.182800   -1.571400    0.032160    0.052440    0.009400
H    -2.543600   -0.767200   -0.592300    0.004480   -0.166440    0.126320
17
26  Energy: -1227.29289  Freq: 1223.55102
C    -0.902100   -1.468900    0.640800    0.008480   -0.014660   -0.070820
C     0.610500   -1.468900    0.640800    0.010440   -0.001980   -0.005640
C     1.171800   -0.069000    0.640800    0.001840   -0.002740    0.035600
C     0.452200    0.946300   -0.203200   -0.007740   -0.002800   -0.050800
C    -0.989700    0.725400   -0.564900    0.027560   -0.102740   -0.045920
C    -1.422900   -0.723900   -0.568500   -0.014240    0.125740    0.148380
H    -1.052000   -1.224400   -1.501700    0.264660    0.457000    0.052800
O     1.035900    1.975600   -0.566700    0.006540    0.006080    0.003120
H    -1.279900   -2.524200    0.627200    0.183100   -0.068040    0.164400
H    -1.283700   -0.987800    1.579400   -0.280780    0.286320   -0.323500
H     0.979300   -2.022900   -0.263400   -0.194100   -0.156060    0.001240
H     0.990900   -2.016900    1.542600    0.136020    0.071840   -0.014580
H     2.248300   -0.096700    0.318300   -0.008640   -0.056060    0.003000
H     1.157800    0.334800    1.692600    0.065680   -0.061140    0.051320
H    -1.603400    1.298400    0.183900   -0.614820   -0.777740   -0.032500
H    -1.186100    1.182800   -1.571400    0.040100    0.044500    0.017220
H    -2.543600   -0.767200   -0.592300   -0.008940    0.152880   -0.097300
17
27  Energy: -1227.29289  Freq: 1178.20605
C    -0.902100   -1.468900    0.640800   -0.031400    0.001160    0.042680
C     0.610500   -1.468900    0.640800   -0.007640   -0.030000    0.005360
C     1.171800   -0.069000    0.640800    0.000140    0.042720   -0.020780
C     0.452200    0.946300   -0.203200    0.013660   -0.034600   -0.054980
C    -0.989700    0.725400   -0.564900    0.036980    0.019360    0.004640
C    -1.422900   -0.723900   -0.568500   -0.007400   -0.025440    0.007660
H    -1.052000   -1.224400   -1.501700    0.002300    0.239340   -0.122740
O     1.035900    1.975600   -0.566700    0.001460    0.007300    0.004360
H    -1.279900   -2.524200    0.627200   -0.045840   -0.000400    0.012720
H    -1.283700   -0.987800    1.579400   -0.103160   -0.070100    0.048460
H     0.979300   -2.022900   -0.263400    0.198620    0.141020   -0.005600
H     0.990900   -2.016900    1.542600   -0.465520   -0.329080    0.010060
H     2.248300   -0.096700    0.318300   -0.051520    0.671820   -0.258220
H     1.157800    0.334800    1.692600   -0.004760   -0.210680    0.069260
H    -1.603400    1.298400    0.183900   -0.136220   -0.145960   -0.019300
H    -1.186100    1.182800   -1.571400    0.521420    0.416200    0.086740
H    -2.543600   -0.767200   -0.592300    0.009560   -0.508700    0.293040
17
28  Energy: -1227.29289  Freq: 1150.19022
C    -0.902100   -1.468900    0.640800   -0.036860    0.008500    0.063120
C     0.610500   -1.468900    0.640800    0.031900   -0.030020   -0.063540
C     1.171800   -0.069000    0.640800   -0.018580    0.058980    0.107020
C     0.452200    0.946300   -0.203200    0.057320   -0.051500   -0.091220
C    -0.989700    0.725400   -0.564900   -0.053900    0.002120    0.060880
C    -1.422900   -0.723900   -0.568500    0.015440   -0.006140   -0.081100
H    -1.052000   -1.224400   -1.501700   -0.174020    0.041200   -0.164300
O     1.035900    1.975600   -0.566700    0.007200    0.022980    0.008720
H    -1.279900   -2.524200    0.627200   -0.351260    0.123280   -0.256560
H    -1.283700   -0.987800    1.579400    0.034040   -0.164140    0.159180
H     0.979300   -2.022900   -0.263400   -0.255540   -0.440580    0.097220
H     0.990900   -2.016900    1.542600    0.532440    0.481000    0.047740
H     2.248300   -0.096700    0.318300   -0.070720    0.065760   -0.123340
H     1.157800    0.334800    1.692600    0.286760   -0.178960    0.180540
H    -1.603400    1.298400    0.183900   -0.261840   -0.009280   -0.131220
H    -1.186100    1.182800   -1.571400    0.198000    0.002180   -0.002880
H    -2.543600   -0.767200   -0.592300    0.003400   -0.069960    0.113120
17
29  Energy: -1227.29289  Freq: 1148.87555
C    -0.902100   -1.468900    0.640800    0.023200   -0.009760   -0.048320
C     0.610500   -1.468900    0.640800   -0.048880    0.020040    0.046880
C     1.171800   -0.069000    0.640800    0.019920    0.018480   -0.056380
C     0.452200    0.946300   -0.203200   -0.006340    0.026800    0.093580
C    -0.989700    0.725400   -0.564900    0.030740   -0.068600   -0.074700
C    -1.422900   -0.723900   -0.568500   -0.020680    0.025080    0.042720
H    -1.052000   -1.224400   -1.501700    0.128280    0.453020   -0.148100
O     1.035900    1.975600   -0.566700   -0.000660   -0.019320   -0.004520
H    -1.279900   -2.524200    0.627200   -0.533900    0.195020   -0.268880
H    -1.283700   -0.987800    1.579400    0.300080    0.007840    0.071520
H     0.979300   -2.022900   -0.263400   -0.238800    0.033600   -0.051480
H     0.990900   -2.016900    1.542600    0.265020    0.134140   -0.027440
H     2.248300   -0.096700    0.318300    0.066060   -0.122820    0.142940
H     1.157800    0.334800    1.692600   -0.133700    0.161320   -0.095260
H    -1.603400    1.298400    0.183900    0.263300   -0.062560    0.134280
H    -1.186100    1.182800   -1.571400   -0.088580    0.022460    0.003860
H    -2.543600   -0.767200   -0.592300    0.006940   -0.658700    0.265320
17
30  Energy: -1227.29289  Freq: 1103.86306
C    -0.902100   -1.468900    0.640800   -0.047640    0.013260   -0.025880
C     0.610500   -1.468900    0.640800    0.032140   -0.034180    0.020720
C     1.171800   -0.069000    0.640800    0.041980    0.023420    0.007720
C     0.452200    0.946300   -0.203200   -0.047820    0.020680   -0.009540
C    -0.989700    0.725400   -0.564900    0.020500   -0.045120    0.006340
C    -1.422900   -0.723900   -0.568500    0.031280    0.010800    0.020360
H    -1.052000   -1.224400   -1.501700    0.007300    0.253260   -0.124740
O     1.035900    1.975600   -0.566700    0.004860   -0.006980    0.002800
H    -1.279900   -2.524200    0.627200    0.051320   -0.022240    0.042580
H    -1.283700   -0.987800    1.579400   -0.428980    0.157060   -0.254860
H     0.979300   -2.022900   -0.263400   -0.227240   -0.169400    0.002240
H     0.990900   -2.016900    1.542600    0.096740   -0.044620   -0.023420
H     2.248300   -0.096700    0.318300    0.008800    0.600480   -0.135820
H     1.157800    0.334800    1.692600    0.010600   -0.448240    0.183600
H    -1.603400    1.298400    0.183900    0.460120    0.349680    0.077240
H    -1.186100    1.182800   -1.571400   -0.441160   -0.466960   -0.097960
H    -2.543600   -0.767200   -0.592300    0.022800    0.034620    0.051660
17
31  Energy: -1227.29289  Freq: 1072.49379
C    -0.902100   -1.468900    0.640800    0.078800   -0.021340    0.039460
C     0.610500   -1.468900    0.640800   -0.040480    0.073700   -0.035980
C     1.171800   -0.069000    0.640800   -0.082600   -0.061280    0.012200
C     0.452200    0.946300   -0.203200    0.065620   -0.022520    0.040700
C    -0.989700    0.725400   -0.564900    0.007120    0.087700   -0.055100
C    -1.422900   -0.723900   -0.568500   -0.061960   -0.040280   -0.025600
H    -1.052000   -1.224400   -1.501700    0.048660    0.224080   -0.117320
O     1.035900    1.975600   -0.566700   -0.016600    0.006240   -0.009960
H    -1.279900   -2.524200    0.627200    0.628400   -0.224320    0.357340
H    -1.283700   -0.987800    1.579400   -0.206400    0.071800   -0.123540
H     0.979300   -2.022900   -0.263400   -0.170820   -0.157600    0.045460
H     0.990900   -2.016900    1.542600    0.165620    0.306080    0.044860
H     2.248300   -0.096700    0.318300   -0.085560   -0.267020   -0.020340
H     1.157800    0.334800    1.692600    0.019780   -0.270980    0.098640
H    -1.603400    1.298400    0.183900    0.226640    0.176860    0.051240
H    -1.186100    1.182800   -1.571400    0.065420    0.268040    0.030560
H    -2.543600   -0.767200   -0.592300   -0.029220   -0.416400    0.080760
17
32  Energy: -1227.29289  Freq: 1026.90455
C    -0.902100   -1.468900    0.640800    0.073640    0.128620   -0.061620
C     0.610500   -1.468900    0.640800   -0.124900    0.052080   -0.096440
C     1.171800   -0.069000    0.640800   -0.014080   -0.043300    0.069540
C     0.452200    0.946300   -0.203200    0.021920   -0.000820   -0.054360
C    -0.989700    0.725400   -0.564900   -0.070040   -0.042700    0.042680
C    -1.422900   -0.723900   -0.568500    0.155000   -0.034640    0.073100
H    -1.052000   -1.224400   -1.501700   -0.089020    0.006300   -0.043500
O     1.035900    1.975600   -0.566700    0.010260    0.022740    0.001120
H    -1.279900   -2.524200    0.627200    0.133940    0.081640   -0.269840
H    -1.283700   -0.987800    1.579400   -0.015180   -0.048120   -0.000080
H     0.979300   -2.022900   -0.263400    0.057940   -0.060440    0.051940
H     0.990900   -2.016900    1.542600   -0.597840   -0.013520    0.089280
H     2.248300   -0.096700    0.318300   -0.033340   -0.331160    0.029740
H     1.157800    0.334800    1.692600    0.124100   -0.105080    0.079420
H    -1.603400    1.298400    0.183900   -0.134340    0.015260   -0.072640
H    -1.186100    1.182800   -1.571400   -0.234840   -0.363960   -0.072820
H    -2.543600   -0.767200   -0.592300    0.130720   -0.248040    0.513940
17
33  Energy: -1227.29289  Freq: 981.65152
C    -0.902100   -1.468900    0.640800    0.079640    0.188980   -0.022420
C     0.610500   -1.468900    0.640800    0.054900   -0.032160    0.062640
C     1.171800   -0.069000    0.640800   -0.188260   -0.014360   -0.032160
C     0.452200    0.946300   -0.203200    0.011120   -0.010060   -0.017540
C    -0.989700    0.725400   -0.564900    0.091980   -0.120660    0.119240
C    -1.422900   -0.723900   -0.568500   -0.101660    0.018100   -0.011380
H    -1.052000   -1.224400   -1.501700    0.174800    0.045500    0.059800
O     1.035900    1.975600   -0.566700    0.000480    0.004100    0.001040
H    -1.279900   -2.524200    0.627200    0.293240    0.092140   -0.441460
H    -1.283700   -0.987800    1.579400   -0.080320   -0.175420    0.074500
H     0.979300   -2.022900   -0.263400   -0.043740    0.101020   -0.078260
H     0.990900   -2.016900    1.542600    0.174440   -0.182280   -0.096620
H     2.248300   -0.096700    0.318300   -0.249280   -0.076620   -0.300000
H     1.157800    0.334800    1.692600    0.009760    0.083900   -0.072500
H    -1.603400    1.298400    0.183900    0.117760    0.080460   -0.021380
H    -1.186100    1.182800   -1.571400    0.291720   -0.274500   -0.011420
H    -2.543600   -0.767200   -0.592300   -0.072920   -0.115180   -0.301420
17
34  Energy: -1227.29289  Freq: 941.58092
C    -0.902100   -1.468900    0.640800   -0.014800    0.005020    0.002660
C     0.610500   -1.468900    0.640800    0.017600   -0.007840   -0.120520
C     1.171800   -0.069000    0.640800   -0.029080    0.032460    0.083420
C     0.452200    0.946300   -0.203200   -0.002440    0.001640    0.012360
C    -0.989700    0.725400   -0.564900    0.040320   -0.029100   -0.102320
C    -1.422900   -0.723900   -0.568500   -0.075700    0.030620    0.074960
H    -1.052000   -1.224400   -1.501700    0.342920   -0.106100    0.281720
O     1.035900    1.975600   -0.566700   -0.004780   -0.003560   -0.002340
H    -1.279900   -2.524200    0.627200   -0.101700    0.036420   -0.076400
H    -1.283700   -0.987800    1.579400    0.321640   -0.143060    0.213240
H     0.979300   -2.022900   -0.263400    0.370960   -0.213520    0.187480
H     0.990900   -2.016900    1.542600   -0.302780    0.215600    0.179840
H     2.248300   -0.096700    0.318300   -0.097520    0.086340   -0.202280
H     1.157800    0.334800    1.692600    0.275860   -0.197860    0.153960
H    -1.603400    1.298400    0.183900    0.330060   -0.085900    0.216880
H    -1.186100    1.182800   -1.571400   -0.256340    0.113060    0.041540
H    -2.543600   -0.767200   -0.592300   -0.043280   -0.039320   -0.369680
17
35  Energy: -1227.29289  Freq: 921.03511
C    -0.902100   -1.468900    0.640800    0.003320    0.117200    0.067280
C     0.610500   -1.468900    0.640800    0.030280   -0.062580    0.035800
C     1.171800   -0.069000    0.640800    0.112940   -0.074240   -0.006780
C     0.452200    0.946300   -0.203200   -0.001640    0.091620    0.059360
C    -0.989700    0.725400   -0.564900   -0.080600   -0.003160   -0.098080
C    -1.422900   -0.723900   -0.568500   -0.061500   -0.027440   -0.031020
H    -1.052000   -1.224400   -1.501700   -0.038560   -0.240020    0.093720
O     1.035900    1.975600   -0.566700    0.040320    0.053100   -0.035500
H    -1.279900   -2.524200    0.627200    0.254380    0.000140   -0.425600
H    -1.283700   -0.987800    1.579400   -0.262580   -0.375100    0.171760
H     0.979300   -2.022900   -0.263400   -0.220240   -0.179620    0.003480
H     0.990900   -2.016900    1.542600    0.034780   -0.151220   -0.022240
H     2.248300   -0.096700    0.318300    0.173720    0.083760    0.262940
H     1.157800    0.334800    1.692600   -0.204360   -0.259160    0.072840
H    -1.603400    1.298400    0.183900   -0.154680   -0.307160    0.088560
H    -1.186100    1.182800   -1.571400   -0.198120    0.214220    0.046000
H    -2.543600   -0.767200   -0.592300   -0.057860   -0.122080   -0.044320
17
36  Energy: -1227.29289  Freq: 898.48675
C    -0.902100   -1.468900    0.640800    0.007560   -0.052040   -0.050720
C     0.610500   -1.468900    0.640800    0.027280   -0.086780    0.078820
C     1.171800   -0.069000    0.640800    0.063820   -0.019380    0.127800
C     0.452200    0.946300   -0.203200    0.069420    0.035100   -0.101440
C    -0.989700    0.725400   -0.564900   -0.129460    0.041780    0.011980
C    -1.422900   -0.723900   -0.568500   -0.132100   -0.034020    0.005760
H    -1.052000   -1.224400   -1.501700    0.202680    0.202000   -0.006080
O     1.035900    1.975600   -0.566700    0.050620    0.105060   -0.019480
H    -1.279900   -2.524200    0.627200   -0.099760   -0.007900    0.166800
H    -1.283700   -0.987800    1.579400    0.134220    0.156000   -0.090260
H     0.979300   -2.022900   -0.263400    0.073640    0.198200   -0.089640
H     0.990900   -2.016900    1.542600   -0.025720   -0.388060   -0.099340
H     2.248300   -0.096700    0.318300    0.016400   -0.231980   -0.027160
H     1.157800    0.334800    1.692600    0.302860    0.093400    0.059840
H    -1.603400    1.298400    0.183900   -0.069040    0.258860   -0.139520
H    -1.186100    1.182800   -1.571400   -0.129080   -0.193300   -0.098280
H    -2.543600   -0.767200   -0.592300   -0.095680   -0.380420   -0.227440
17
37  Energy: -1227.29289  Freq: 792.10656
C    -0.902100   -1.468900    0.640800    0.040180   -0.008940    0.022740
C     0.610500   -1.468900    0.640800    0.001380   -0.055140    0.083960
C     1.171800   -0.069000    0.640800   -0.094700   -0.000940    0.092700
C     0.452200    0.946300   -0.203200   -0.031680    0.008200   -0.027660
C    -0.989700    0.725400   -0.564900    0.031620    0.024920   -0.122060
C    -1.422900   -0.723900   -0.568500    0.085860    0.024820   -0.027980
H    -1.052000   -1.224400   -1.501700   -0.284800   -0.108980   -0.081760
O     1.035900    1.975600   -0.566700   -0.016600    0.006520   -0.007120
H    -1.279900   -2.524200    0.627200   -0.039400    0.019260   -0.053040
H    -1.283700   -0.987800    1.579400   -0.020900   -0.011140   -0.002500
H     0.979300   -2.022900   -0.263400   -0.122360    0.265260   -0.187600
H     0.990900   -2.016900    1.542600    0.193600   -0.334800   -0.191140
H     2.248300   -0.096700    0.318300   -0.220040   -0.156800   -0.390820
H     1.157800    0.334800    1.692600    0.425060    0.033980    0.054080
H    -1.603400    1.298400    0.183900    0.205660   -0.249720    0.274060
H    -1.186100    1.182800   -1.571400   -0.316800    0.323600    0.106260
H    -2.543600   -0.767200   -0.592300    0.054340    0.199940    0.327040
17
38  Energy: -1227.29289  Freq: 653.15736
C    -0.902100   -1.468900    0.640800    0.031680   -0.009620   -0.054000
C     0.610500   -1.468900    0.640800    0.015020   -0.109200   -0.006120
C     1.171800   -0.069000    0.640800   -0.095480   -0.018140   -0.019840
C     0.452200    0.946300   -0.203200   -0.008040    0.185820    0.129660
C    -0.989700    0.725400   -0.564900    0.044580   -0.063040    0.048680
C    -1.422900   -0.723900   -0.568500   -0.044100   -0.080240   -0.048000
H    -1.052000   -1.224400   -1.501700   -0.369660   -0.113480   -0.138620
O     1.035900    1.975600   -0.566700    0.072780    0.081740   -0.080280
H    -1.279900   -2.524200    0.627200   -0.177140    0.073520    0.334980
H    -1.283700   -0.987800    1.579400    0.228580    0.375380   -0.145860
H     0.979300   -2.022900   -0.263400    0.181620   -0.291840    0.194440
H     0.990900   -2.016900    1.542600   -0.111660    0.097960    0.184860
H     2.248300   -0.096700    0.318300   -0.114560    0.011240   -0.091140
H     1.157800    0.334800    1.692600   -0.040500   -0.189740    0.047400
H    -1.603400    1.298400    0.183900   -0.110140   -0.174540    0.010520
H    -1.186100    1.182800   -1.571400    0.096800   -0.055220    0.041040
H    -2.543600   -0.767200   -0.592300   -0.067140    0.094180    0.236380
17
39  Energy: -1227.29289  Freq: 516.75334
C    -0.902100   -1.468900    0.640800    0.021740   -0.000800    0.004080
C     0.610500   -1.468900    0.640800    0.020640   -0.182340    0.035840
C     1.171800   -0.069000    0.640800   -0.022680   -0.119540    0.039740
C     0.452200    0.946300   -0.203200    0.068360   -0.034260    0.019640
C    -0.989700    0.725400   -0.564900    0.079580    0.097340   -0.013060
C    -1.422900   -0.723900   -0.568500    0.108200    0.133320    0.047260
H    -1.052000   -1.224400   -1.501700    0.162080    0.156080    0.048120
O     1.035900    1.975600   -0.566700   -0.223160    0.082680   -0.116120
H    -1.279900   -2.524200    0.627200   -0.149340    0.061740   -0.088280
H    -1.283700   -0.987800    1.579400    0.093140   -0.017640    0.042600
H     0.979300   -2.022900   -0.263400    0.046960   -0.249600    0.098120
H     0.990900   -2.016900    1.542600   -0.044960   -0.137320    0.090900
H     2.248300   -0.096700    0.318300    0.034700   -0.085940    0.264700
H     1.157800    0.334800    1.692600   -0.280300   -0.166420    0.061540
H    -1.603400    1.298400    0.183900    0.056560    0.258360   -0.163720
H    -1.186100    1.182800   -1.571400    0.227640    0.009140   -0.091860
H    -2.543600   -0.767200   -0.592300    0.108860    0.125520   -0.009660
17
40  Energy: -1227.29289  Freq: 488.23695
C    -0.902100   -1.468900    0.640800   -0.078960   -0.103600    0.058040
C     0.610500   -1.468900    0.640800   -0.080860    0.034940   -0.048200
C     1.171800   -0.069000    0.640800    0.007000    0.014600    0.005780
C     0.452200    0.946300   -0.203200   -0.027540    0.118040    0.161180
C    -0.989700    0.725400   -0.564900    0.030560    0.006320    0.004280
C    -1.422900   -0.723900   -0.568500    0.080360   -0.016540    0.048420
H    -1.052000   -1.224400   -1.501700    0.281340   -0.005580    0.110520
O     1.035900    1.975600   -0.566700    0.022360    0.003000   -0.094760
H    -1.279900   -2.524200    0.627200    0.017720   -0.139280   -0.131760
H    -1.283700   -0.987800    1.579400   -0.172800   -0.289920    0.101420
H     0.979300   -2.022900   -0.263400   -0.198600    0.177840   -0.196700
H     0.990900   -2.016900    1.542600    0.070760   -0.095180   -0.197020
H     2.248300   -0.096700    0.318300   -0.084760   -0.098080   -0.325580
H     1.157800    0.334800    1.692600    0.389100   -0.105060    0.044080
H    -1.603400    1.298400    0.183900   -0.203760    0.130900   -0.299720
H    -1.186100    1.182800   -1.571400    0.282960   -0.210740   -0.156000
H    -2.543600   -0.767200   -0.592300    0.090360   -0.053460   -0.179900
17
41  Energy: -1227.29289  Freq: 453.63431
C    -0.902100   -1.468900    0.640800   -0.080080    0.044400   -0.055140
C     0.610500   -1.468900    0.640800   -0.067380    0.106060   -0.024820
C     1.171800   -0.069000    0.640800    0.173900    0.021120    0.108880
C     0.452200    0.946300   -0.203200    0.136560   -0.060140    0.063520
C    -0.989700    0.725400   -0.564900    0.136820   -0.136060    0.067320
C    -1.422900   -0.723900   -0.568500   -0.111460   -0.045220   -0.080400
H    -1.052000   -1.224400   -1.501700   -0.289220   -0.103600   -0.110220
O     1.035900    1.975600   -0.566700   -0.141000    0.050460   -0.068800
H    -1.279900   -2.524200    0.627200    0.000640    0.014700    0.023180
H    -1.283700   -0.987800    1.579400   -0.132180    0.088780   -0.097480
H     0.979300   -2.022900   -0.263400   -0.107360    0.205400   -0.109380
H     0.990900   -2.016900    1.542600   -0.121420   -0.054240   -0.100200
H     2.248300   -0.096700    0.318300    0.156660   -0.109160    0.069780
H     1.157800    0.334800    1.692600    0.267560    0.002700    0.108860
H    -1.603400    1.298400    0.183900    0.218640   -0.196360    0.195180
H    -1.186100    1.182800   -1.571400    0.123120    0.034720    0.147220
H    -2.543600   -0.767200   -0.592300   -0.122920    0.148180    0.019720
17
42  Energy: -1227.29289  Freq: 425.64227
C    -0.902100   -1.468900    0.640800   -0.099640   -0.117980    0.093640
C     0.610500   -1.468900    0.640800   -0.099260   -0.010380   -0.030760
C     1.171800   -0.069000    0.640800   -0.102600    0.009420   -0.066800
C     0.452200    0.946300   -0.203200    0.122700    0.062260   -0.179000
C    -0.989700    0.725400   -0.564900    0.095540   -0.064080    0.049940
C    -1.422900   -0.723900   -0.568500    0.055360   -0.068620    0.056960
H    -1.052000   -1.224400   -1.501700    0.143620   -0.098800    0.105560
O     1.035900    1.975600   -0.566700    0.051640    0.175900    0.020820
H    -1.279900   -2.524200    0.627200   -0.063660   -0.128600    0.029340
H    -1.283700   -0.987800    1.579400   -0.133080   -0.182540    0.105120
H     0.979300   -2.022900   -0.263400   -0.175580    0.018020   -0.082120
H     0.990900   -2.016900    1.542600    0.040480    0.006040   -0.081180
H     2.248300   -0.096700    0.318300   -0.019260   -0.052900    0.236120
H     1.157800    0.334800    1.692600   -0.393060    0.069740   -0.084220
H    -1.603400    1.298400    0.183900    0.264120   -0.168440    0.281500
H    -1.186100    1.182800   -1.571400   -0.207700    0.005240    0.146940
H    -2.543600   -0.767200   -0.592300    0.056940   -0.002920   -0.081480
17
43  Energy: -1227.29289  Freq: 282.73527
C    -0.902100   -1.468900    0.640800   -0.010920    0.147580    0.101760
C     0.610500   -1.468900    0.640800   -0.004880   -0.027380   -0.117700
C     1.171800   -0.069000    0.640800   -0.017220   -0.019520    0.032880
C     0.452200    0.946300   -0.203200   -0.024480   -0.013020    0.031900
C    -0.989700    0.725400   -0.564900   -0.034980   -0.011240    0.040400
C    -1.422900   -0.723900   -0.568500    0.100200   -0.053600   -0.078800
H    -1.052000   -1.224400   -1.501700    0.393400   -0.041160    0.032480
O     1.035900    1.975600   -0.566700   -0.015860   -0.034560   -0.006520
H    -1.279900   -2.524200    0.627200   -0.191800    0.216120    0.440760
H    -1.283700   -0.987800    1.579400    0.170740    0.493620   -0.002180
H     0.979300   -2.022900   -0.263400   -0.183700    0.119940   -0.279420
H     0.990900   -2.016900    1.542600    0.113760   -0.201100   -0.279940
H     2.248300   -0.096700    0.318300    0.005080    0.045280    0.112680
H     1.157800    0.334800    1.692600   -0.125420   -0.098540    0.060380
H    -1.603400    1.298400    0.183900   -0.048900   -0.148620    0.132240
H    -1.186100    1.182800   -1.571400   -0.090740    0.092280    0.102300
H    -2.543600   -0.767200   -0.592300    0.117360   -0.200800   -0.340100
17
44  Energy: -1227.29289  Freq: 132.41997
C    -0.902100   -1.468900    0.640800    0.037940    0.002980    0.042000
C     0.610500   -1.468900    0.640800    0.038840   -0.000460   -0.139180
C     1.171800   -0.069000    0.640800   -0.050340    0.031520    0.097620
C     0.452200    0.946300   -0.203200    0.011400   -0.006840    0.001800
C    -0.989700    0.725400   -0.564900    0.048260   -0.037700   -0.135100
C    -1.422900   -0.723900   -0.568500   -0.093680    0.001920    0.098700
H    -1.052000   -1.224400   -1.501700   -0.332300   -0.117400    0.066280
O     1.035900    1.975600   -0.566700    0.021320    0.000820    0.038440
H    -1.279900   -2.524200    0.627200    0.023580    0.007920    0.085040
H    -1.283700   -0.987800    1.579400    0.157080    0.007200    0.088080
H     0.979300   -2.022900   -0.263400   -0.051560    0.208700   -0.302360
H     0.990900   -2.016900    1.542600    0.161260   -0.176440   -0.299680
H     2.248300   -0.096700    0.318300    0.019060    0.146460    0.325600
H     1.157800    0.334800    1.692600   -0.319920   -0.045360    0.122760
H    -1.603400    1.298400    0.183900   -0.011440    0.172380   -0.343360
H    -1.186100    1.182800   -1.571400    0.210540   -0.236820   -0.259440
H    -2.543600   -0.767200   -0.592300   -0.104400    0.122560    0.313940
17
45  Energy: -1227.29289  Freq: 19.85131
C    -0.902100   -1.468900    0.640800   -0.029360    0.082060    0.090320
C     0.610500   -1.468900    0.640800   -0.030680   -0.027540    0.034600
C     1.171800   -0.069000    0.640800    0.086580   -0.074920   -0.164860
C     0.452200    0.946300   -0.203200    0.003700   -0.009720   -0.017140
C    -0.989700    0.725400   -0.564900    0.043220   -0.052700   -0.148560
C    -1.422900   -0.723900   -0.568500   -0.004600   -0.037020    0.007420
H    -1.052000   -1.224400   -1.501700   -0.020300   -0.154620    0.064140
O     1.035900    1.975600   -0.566700   -0.069960    0.107100    0.187400
H    -1.279900   -2.524200    0.627200   -0.106920    0.107920    0.240120
H    -1.283700   -0.987800    1.579400    0.035460    0.232760    0.039040
H     0.979300   -2.022900   -0.263400   -0.110220   -0.173220    0.090660
H     0.990900   -2.016900    1.542600   -0.037820    0.053660    0.087320
H     2.248300   -0.096700    0.318300    0.006920   -0.183540   -0.425000
H     1.157800    0.334800    1.692600    0.388720   -0.036980   -0.174180
H    -1.603400    1.298400    0.183900   -0.033360    0.074480   -0.307300
H    -1.186100    1.182800   -1.571400    0.173680   -0.189620   -0.237160
H    -2.543600   -0.767200   -0.592300   -0.006040   -0.002920    0.009240
</ModelData>
</Models>
IRLinks(1712, 1, 30, 11,"Carbonyl stretching band (~1712 cm-1)");

##$PEAKS=
<Peaks type="IR" xUnits="1/cm" yUnits="TRANSMITTANCE" >
<PeakData id="1" title="Carbonyl stretching band (~1712 cm-1)" peakShape="broad" model="4.11" xMax="1742" xMin="1682"  yMax="1" yMin="0" />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 3.511E-3
##YFACTOR= 8.41105954E-7
##FIRSTX= 594
##FIRSTY= 0.13355965
##LASTX= 4105
##NPOINTS= 3512
##XYDATA= (X++(Y..Y))
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1169183A016042  $$checkpoint
##END=
##TITLE= adipic acid (1,6-hexanedioic acid)
##JCAMP-DX=5.00 $$ 
##DATA TYPE=INFRARED SPECTRUM
##DATA CLASS=XYDATA
##ORIGIN=Dept of Chemistry, UWI, JAMAICA
##OWNER=copyright UWI, Mona, JAMAICA 2002
##DATE=29/06/2000 11:57:00
##SPECTROMETER/DATASYSTEM= PERKIN-ELMER 1000 FT-IR
##NPOINTS=8001
##XUNITS=1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR=1.0000000000
##YFACTOR=0.0000310538
##FIRSTX=500.00000000
##LASTX=4500.00000000
##FIRSTY=0.94440675
##XYDATA=(X++(Y..Y))
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##END=$$ end of adipic acid
##END= $$ end of file