##TITLE= Compound file, contains several data records
##JCAMP-DX= 5.0
##DATA TYPE= LINK
##BLOCKS=3
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##TITLE= ethylbenzoate $$ Begin of the data block
##JCAMP-DX=5.00 $$
##DATE=05 Jun 2000 10:34:44
##DATA TYPE=INFRARED SPECTRUM
##DATA CLASS=XYDATA
##BLOCK_ID=1
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= Prof Robert Lancashire
##SPECTROMETER/DATA SYSTEM=PERKIN-ELMER 1000 FT-IR
##$MODELS=
<Models>
<ModelData id="ethylbenzoate" type="MOL">
ethyl benzoate
RLACD/Labs0214020804  

 21 21  0  0  0  0              1 V2000
  -0.91190  -1.97400  -0.06200 C   0  0  0  0  0  0
   0.52220  -1.97400  -0.06200 O   0  0  0  0  0  0
   1.15160  -0.75410  -0.06200 C   0  0  0  0  0  0
   0.37120   0.49720   0.01360 C   0  0  0  0  0  0
   0.27230   1.31770  -1.11510 C   0  0  0  0  0  0
  -0.43221   2.51880  -1.03790 C   0  0  0  0  0  0
  -1.02860   2.90400   0.16270 C   0  0  0  0  0  0
  -0.91610   2.09260   1.29230 C   0  0  0  0  0  0
  -0.21560   0.88960   1.22190 C   0  0  0  0  0  0
  -0.11640   0.25320   2.11460 H   0  0  0  0  0  0
  -1.33550  -3.42080  -0.15801 C   0  0  0  0  0  0
  -2.44920  -3.47840  -0.12220 H   0  0  0  0  0  0
   2.37610  -0.85840  -0.12980 O   0  0  0  0  0  0
  -1.58330   3.85260   0.22120 H   0  0  0  0  0  0
  -0.51190   3.16380  -1.92550 H   0  0  0  0  0  0
   0.75660   1.01710  -2.05680 H   0  0  0  0  0  0
  -1.37890   2.40130   2.24120 H   0  0  0  0  0  0
  -1.27630  -1.50250   0.88880 H   0  0  0  0  0  0
  -1.28290  -1.37870  -0.93720 H   0  0  0  0  0  0
  -0.90900  -4.00920   0.68920 H   0  0  0  0  0  0
  -0.97410  -3.87050  -1.11350 H   0  0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3 13  2  0  0  0
  4  3  1  0  0  0
  5 16  1  0  0  0
  5  4  4  0  0  0
  6  5  4  0  0  0
  7  8  4  0  0  0
  7  6  4  0  0  0
  8  9  4  0  0  0
  9 10  1  0  0  0
  9  4  4  0  0  0
 11 21  1  0  0  0
 11 20  1  0  0  0
 11  1  1  0  0  0
 12 11  1  0  0  0
 14  7  1  0  0  0
 15  6  1  0  0  0
 17  8  1  0  0  0
 18  1  1  0  0  0
 19  1  1  0  0  0
M  END
</ModelData>
<ModelData id="1" type="XYZVIB" baseModel="ethylbenzoate" vibrationScale=".1">
21
1  Energy: -1930.56976  Freq: 3199.22467
C    -0.911900   -1.974000   -0.062000   -0.000060    0.000000    0.000140
O     0.522200   -1.974000   -0.062000    0.000060    0.000140    0.000000
C     1.151600   -0.754100   -0.062000    0.000600   -0.000940   -0.000060
C     0.371200    0.497200    0.013600   -0.002100    0.003580    0.000300
C     0.272300    1.317700   -1.115100   -0.015420    0.008960    0.031340
C    -0.432200    2.518800   -1.037900    0.004660   -0.038400    0.053240
C    -1.028600    2.904000    0.162700    0.034280   -0.058500   -0.003800
C    -0.916100    2.092600    1.292300    0.031240   -0.020740   -0.064240
C    -0.215600    0.889600    1.221900   -0.002700    0.021280   -0.031600
H    -0.116400    0.253200    2.114600    0.039460   -0.249220    0.347260
C    -1.335500   -3.420800   -0.158000    0.000020    0.000160    0.000020
H    -2.449200   -3.478400   -0.122200   -0.001880    0.000020    0.000100
O     2.376100   -0.858400   -0.129800   -0.000220    0.000100    0.000020
H    -1.583300    3.852600    0.221200   -0.394500    0.674240    0.041280
H    -0.511900    3.163800   -1.925500   -0.055440    0.448940   -0.618760
H     0.756600    1.017100   -2.056800    0.178180   -0.111780   -0.346240
H    -1.378900    2.401300    2.241200   -0.367000    0.244560    0.753000
H    -1.276300   -1.502500    0.888800    0.000180   -0.001040   -0.001020
H    -1.282900   -1.378700   -0.937200   -0.000360    0.000440   -0.000940
H    -0.909000   -4.009200    0.689200    0.000860   -0.001020    0.001700
H    -0.974100   -3.870500   -1.113500    0.000780   -0.000840   -0.002020
21
2  Energy: -1930.56976  Freq: 3190.68727
C    -0.911900   -1.974000   -0.062000   -0.000100    0.000120    0.000180
O     0.522200   -1.974000   -0.062000    0.000020    0.000020   -0.000040
C     1.151600   -0.754100   -0.062000   -0.000100    0.000080   -0.000160
C     0.371200    0.497200    0.013600    0.000020   -0.000240    0.000400
C     0.272300    1.317700   -1.115100    0.018640   -0.010800   -0.037860
C    -0.432200    2.518800   -1.037900   -0.006420    0.050180   -0.068420
C    -1.028600    2.904000    0.162700   -0.002980    0.006620   -0.002500
C    -0.916100    2.092600    1.292300    0.034660   -0.023300   -0.070740
C    -0.215600    0.889600    1.221900   -0.002600    0.020840   -0.031200
H    -0.116400    0.253200    2.114600    0.041180   -0.259420    0.361200
C    -1.335500   -3.420800   -0.158000    0.000000    0.000020   -0.000020
H    -2.449200   -3.478400   -0.122200    0.000000    0.000020    0.000020
O     2.376100   -0.858400   -0.129800    0.000060    0.000000   -0.000040
H    -1.583300    3.852600    0.221200    0.043840   -0.072420   -0.009100
H    -0.511900    3.163800   -1.925500    0.076640   -0.613160    0.842280
H     0.756600    1.017100   -2.056800   -0.226640    0.142240    0.440200
H    -1.378900    2.401300    2.241200   -0.427380    0.286020    0.874620
H    -1.276300   -1.502500    0.888800    0.000760   -0.001600   -0.002660
H    -1.282900   -1.378700   -0.937200    0.000200   -0.000280    0.000500
H    -0.909000   -4.009200    0.689200    0.000120   -0.000140    0.000300
H    -0.974100   -3.870500   -1.113500   -0.000020   -0.000060   -0.000040
21
3  Energy: -1930.56976  Freq: 3184.51135
C    -0.911900   -1.974000   -0.062000    0.000060   -0.000140   -0.000300
O     0.522200   -1.974000   -0.062000    0.000020   -0.000020    0.000020
C     1.151600   -0.754100   -0.062000   -0.000460    0.000620    0.000020
C     0.371200    0.497200    0.013600    0.001780   -0.002920   -0.000220
C     0.272300    1.317700   -1.115100    0.026820   -0.015300   -0.054840
C    -0.432200    2.518800   -1.037900    0.000900    0.006780   -0.014760
C    -1.028600    2.904000    0.162700    0.048000   -0.082000   -0.005100
C    -0.916100    2.092600    1.292300   -0.004440    0.000640    0.013440
C    -0.215600    0.889600    1.221900    0.004120   -0.033220    0.049860
H    -0.116400    0.253200    2.114600   -0.066200    0.425740   -0.597280
C    -1.335500   -3.420800   -0.158000    0.000020   -0.000100   -0.000040
H    -2.449200   -3.478400   -0.122200    0.000700   -0.000020   -0.000060
O     2.376100   -0.858400   -0.129800    0.000100   -0.000020   -0.000020
H    -1.583300    3.852600    0.221200   -0.603660    1.031640    0.063540
H    -0.511900    3.163800   -1.925500    0.017180   -0.120700    0.159320
H     0.756600    1.017100   -2.056800   -0.338380    0.210600    0.660420
H    -1.378900    2.401300    2.241200    0.074820   -0.052800   -0.148100
H    -1.276300   -1.502500    0.888800   -0.001040    0.002500    0.003780
H    -1.282900   -1.378700   -0.937200    0.000040   -0.000020    0.000060
H    -0.909000   -4.009200    0.689200   -0.000440    0.000480   -0.000900
H    -0.974100   -3.870500   -1.113500   -0.000500    0.000540    0.001300
21
4  Energy: -1930.56976  Freq: 3180.79721
C    -0.911900   -1.974000   -0.062000   -0.000220    0.000300    0.000560
O     0.522200   -1.974000   -0.062000    0.000020    0.000060   -0.000040
C     1.151600   -0.754100   -0.062000    0.000380   -0.000560   -0.000340
C     0.371200    0.497200    0.013600    0.000060    0.001840   -0.003380
C     0.272300    1.317700   -1.115100    0.003920   -0.002820   -0.007080
C    -0.432200    2.518800   -1.037900   -0.000400    0.010720   -0.017620
C    -1.028600    2.904000    0.162700    0.021440   -0.038000    0.000200
C    -0.916100    2.092600    1.292300   -0.027800    0.019080    0.055940
C    -0.215600    0.889600    1.221900   -0.010720    0.061480   -0.081980
H    -0.116400    0.253200    2.114600    0.112940   -0.735240    1.036500
C    -1.335500   -3.420800   -0.158000   -0.000020    0.000200    0.000040
H    -2.449200   -3.478400   -0.122200   -0.001460    0.000040    0.000100
O     2.376100   -0.858400   -0.129800   -0.000080    0.000040   -0.000020
H    -1.583300    3.852600    0.221200   -0.274620    0.468520    0.030420
H    -0.511900    3.163800   -1.925500    0.019320   -0.148980    0.202600
H     0.756600    1.017100   -2.056800   -0.054060    0.033880    0.105100
H    -1.378900    2.401300    2.241200    0.353640   -0.235120   -0.726700
H    -1.276300   -1.502500    0.888800    0.002160   -0.004660   -0.007400
H    -1.282900   -1.378700   -0.937200    0.000140   -0.000220    0.000440
H    -0.909000   -4.009200    0.689200    0.000900   -0.001060    0.001840
H    -0.974100   -3.870500   -1.113500    0.000780   -0.001000   -0.002180
21
5  Energy: -1930.56976  Freq: 3180.50034
C    -0.911900   -1.974000   -0.062000    0.000100   -0.000160   -0.000140
O     0.522200   -1.974000   -0.062000    0.000000    0.000020    0.000020
C     1.151600   -0.754100   -0.062000    0.000340   -0.000560    0.000300
C     0.371200    0.497200    0.013600   -0.001360    0.000160    0.004060
C     0.272300    1.317700   -1.115100   -0.046080    0.030640    0.086500
C    -0.432200    2.518800   -1.037900   -0.005640    0.041200   -0.055120
C    -1.028600    2.904000    0.162700    0.019640   -0.031900   -0.005060
C    -0.916100    2.092600    1.292300   -0.002380    0.000220    0.007480
C    -0.215600    0.889600    1.221900    0.002640   -0.014380    0.018700
H    -0.116400    0.253200    2.114600   -0.027880    0.179960   -0.252860
C    -1.335500   -3.420800   -0.158000    0.000000    0.000000    0.000020
H    -2.449200   -3.478400   -0.122200   -0.000200   -0.000020    0.000000
O     2.376100   -0.858400   -0.129800   -0.000120    0.000020    0.000060
H    -1.583300    3.852600    0.221200   -0.237300    0.406640    0.022960
H    -0.511900    3.163800   -1.925500    0.063660   -0.519080    0.716720
H     0.756600    1.017100   -2.056800    0.558240   -0.345200   -1.093140
H    -1.378900    2.401300    2.241200    0.036580   -0.025620   -0.072760
H    -1.276300   -1.502500    0.888800   -0.000900    0.001540    0.002840
H    -1.282900   -1.378700   -0.937200   -0.000420    0.000640   -0.001200
H    -0.909000   -4.009200    0.689200    0.000020    0.000000    0.000000
H    -0.974100   -3.870500   -1.113500    0.000140   -0.000060   -0.000260
21
6  Energy: -1930.56976  Freq: 3162.32175
C    -0.911900   -1.974000   -0.062000   -0.001560    0.016260    0.000860
O     0.522200   -1.974000   -0.062000   -0.001720   -0.000240    0.000000
C     1.151600   -0.754100   -0.062000    0.000040    0.000360    0.000000
C     0.371200    0.497200    0.013600   -0.000020   -0.000100    0.000000
C     0.272300    1.317700   -1.115100    0.000060   -0.000040   -0.000140
C    -0.432200    2.518800   -1.037900    0.000000    0.000060   -0.000100
C    -1.028600    2.904000    0.162700   -0.000080    0.000140    0.000000
C    -0.916100    2.092600    1.292300   -0.000020    0.000020    0.000060
C    -0.215600    0.889600    1.221900    0.000040   -0.000280    0.000380
H    -0.116400    0.253200    2.114600   -0.000420    0.003280   -0.004380
C    -1.335500   -3.420800   -0.158000    0.017320    0.069020    0.004780
H    -2.449200   -3.478400   -0.122200   -0.948560   -0.024940    0.032460
O     2.376100   -0.858400   -0.129800   -0.000100   -0.000020    0.000000
H    -1.583300    3.852600    0.221200    0.000860   -0.001480   -0.000080
H    -0.511900    3.163800   -1.925500    0.000100   -0.000760    0.001020
H     0.756600    1.017100   -2.056800   -0.000680    0.000460    0.001340
H    -1.378900    2.401300    2.241200    0.000280   -0.000180   -0.000520
H    -1.276300   -1.502500    0.888800    0.035140   -0.045460   -0.093840
H    -1.282900   -1.378700   -0.937200    0.037200   -0.059580    0.089420
H    -0.909000   -4.009200    0.689200    0.387520   -0.504900    0.765300
H    -0.974100   -3.870500   -1.113500    0.329780   -0.380180   -0.860380
21
7  Energy: -1930.56976  Freq: 3094.22402
C    -0.911900   -1.974000   -0.062000    0.053520   -0.079540    0.000780
O     0.522200   -1.974000   -0.062000    0.009680   -0.002020    0.000020
C     1.151600   -0.754100   -0.062000    0.000980   -0.000580   -0.000060
C     0.371200    0.497200    0.013600   -0.000020    0.000280    0.000060
C     0.272300    1.317700   -1.115100    0.000160    0.000020   -0.000160
C    -0.432200    2.518800   -1.037900    0.000000    0.000020   -0.000060
C    -1.028600    2.904000    0.162700   -0.000060    0.000100    0.000000
C    -0.916100    2.092600    1.292300   -0.000020   -0.000020    0.000080
C    -0.215600    0.889600    1.221900   -0.000020    0.000440   -0.000480
H    -0.116400    0.253200    2.114600    0.000180   -0.004880    0.005460
C    -1.335500   -3.420800   -0.158000    0.040780   -0.011860    0.001220
H    -2.449200   -3.478400   -0.122200   -0.481200   -0.034820    0.016540
O     2.376100   -0.858400   -0.129800   -0.000380   -0.000040    0.000020
H    -1.583300    3.852600    0.221200    0.000660   -0.001140   -0.000080
H    -0.511900    3.163800   -1.925500    0.000020   -0.000420    0.000460
H     0.756600    1.017100   -2.056800   -0.001080    0.000720    0.002080
H    -1.378900    2.401300    2.241200    0.000460   -0.000360   -0.000940
H    -1.276300   -1.502500    0.888800   -0.367340    0.442100    0.965280
H    -1.282900   -1.378700   -0.937200   -0.411280    0.622200   -0.970120
H    -0.909000   -4.009200    0.689200   -0.024920    0.068000   -0.094480
H    -0.974100   -3.870500   -1.113500    0.000720    0.027600    0.058880
21
8  Energy: -1930.56976  Freq: 3072.82413
C    -0.911900   -1.974000   -0.062000    0.007960   -0.019380    0.025700
O     0.522200   -1.974000   -0.062000    0.003420    0.000200    0.000920
C     1.151600   -0.754100   -0.062000    0.000620   -0.000160   -0.000040
C     0.371200    0.497200    0.013600    0.000000    0.000060    0.000040
C     0.272300    1.317700   -1.115100    0.000060    0.000000   -0.000060
C    -0.432200    2.518800   -1.037900    0.000000    0.000000   -0.000020
C    -1.028600    2.904000    0.162700   -0.000020    0.000020    0.000000
C    -0.916100    2.092600    1.292300    0.000000   -0.000020    0.000000
C    -0.215600    0.889600    1.221900    0.000000    0.000000    0.000040
H    -0.116400    0.253200    2.114600   -0.000060    0.000220   -0.000420
C    -1.335500   -3.420800   -0.158000   -0.116120    0.028620    0.081860
H    -2.449200   -3.478400   -0.122200    1.146360    0.081820    0.002320
O     2.376100   -0.858400   -0.129800   -0.000240    0.000000    0.000020
H    -1.583300    3.852600    0.221200    0.000140   -0.000240   -0.000020
H    -0.511900    3.163800   -1.925500    0.000020   -0.000120    0.000120
H     0.756600    1.017100   -2.056800   -0.000400    0.000260    0.000740
H    -1.378900    2.401300    2.241200    0.000040   -0.000020   -0.000040
H    -1.276300   -1.502500    0.888800   -0.022140    0.012380    0.068560
H    -1.282900   -1.378700   -0.937200   -0.166560    0.249980   -0.368240
H    -0.909000   -4.009200    0.689200   -0.067100    0.031520    0.021440
H    -0.974100   -3.870500   -1.113500    0.340340   -0.487980   -1.020940
21
9  Energy: -1930.56976  Freq: 3071.9027
C    -0.911900   -1.974000   -0.062000    0.006420   -0.010940   -0.036120
O     0.522200   -1.974000   -0.062000    0.002560    0.000240   -0.001240
C     1.151600   -0.754100   -0.062000    0.000320   -0.000180    0.000000
C     0.371200    0.497200    0.013600   -0.000040    0.000020    0.000000
C     0.272300    1.317700   -1.115100    0.000020    0.000020   -0.000020
C    -0.432200    2.518800   -1.037900    0.000000    0.000000    0.000000
C    -1.028600    2.904000    0.162700   -0.000020    0.000020    0.000000
C    -0.916100    2.092600    1.292300    0.000000    0.000000    0.000020
C    -0.215600    0.889600    1.221900    0.000000    0.000160   -0.000180
H    -0.116400    0.253200    2.114600    0.000040   -0.001860    0.002020
C    -1.335500   -3.420800   -0.158000   -0.072920    0.028900   -0.113860
H    -2.449200   -3.478400   -0.122200    0.656120    0.053100   -0.078560
O     2.376100   -0.858400   -0.129800   -0.000160   -0.000020   -0.000020
H    -1.583300    3.852600    0.221200    0.000140   -0.000220   -0.000020
H    -0.511900    3.163800   -1.925500    0.000000   -0.000020    0.000020
H     0.756600    1.017100   -2.056800   -0.000080    0.000020    0.000180
H    -1.378900    2.401300    2.241200    0.000160   -0.000120   -0.000300
H    -1.276300   -1.502500    0.888800   -0.161500    0.201180    0.392400
H    -1.282900   -1.378700   -0.937200    0.021620   -0.045220    0.030620
H    -0.909000   -4.009200    0.689200    0.476360   -0.703240    0.970040
H    -0.974100   -3.870500   -1.113500   -0.241900    0.278260    0.493220
21
10  Energy: -1930.56976  Freq: 3031.28957
C    -0.911900   -1.974000   -0.062000   -0.001420   -0.006520    0.139580
O     0.522200   -1.974000   -0.062000   -0.000720   -0.000300    0.004760
C     1.151600   -0.754100   -0.062000    0.000220    0.000200   -0.000040
C     0.371200    0.497200    0.013600    0.000120    0.000080    0.000100
C     0.272300    1.317700   -1.115100    0.000020    0.000000    0.000040
C    -0.432200    2.518800   -1.037900   -0.000020    0.000020    0.000020
C    -1.028600    2.904000    0.162700    0.000000    0.000000   -0.000040
C    -0.916100    2.092600    1.292300    0.000000    0.000000    0.000000
C    -0.215600    0.889600    1.221900    0.000000   -0.000420    0.000540
H    -0.116400    0.253200    2.114600   -0.000060    0.005100   -0.005700
C    -1.335500   -3.420800   -0.158000    0.000520    0.002540   -0.038140
H    -2.449200   -3.478400   -0.122200   -0.018300    0.000640   -0.018960
O     2.376100   -0.858400   -0.129800   -0.000020    0.000020    0.000080
H    -1.583300    3.852600    0.221200   -0.000040    0.000040    0.000000
H    -0.511900    3.163800   -1.925500    0.000000    0.000060   -0.000080
H     0.756600    1.017100   -2.056800    0.000100    0.000100   -0.000260
H    -1.378900    2.401300    2.241200   -0.000140    0.000140    0.000320
H    -1.276300   -1.502500    0.888800    0.424420   -0.527140   -0.983740
H    -1.282900   -1.378700   -0.937200   -0.400260    0.605820   -0.824300
H    -0.909000   -4.009200    0.689200    0.133160   -0.176940    0.243080
H    -0.974100   -3.870500   -1.113500   -0.120720    0.145520    0.296760
21
11  Energy: -1930.56976  Freq: 2074.46834
C    -0.911900   -1.974000   -0.062000   -0.038980   -0.025780   -0.000160
O     0.522200   -1.974000   -0.062000    0.009600    0.010560    0.000000
C     1.151600   -0.754100   -0.062000    0.779800   -0.140420   -0.046400
C     0.371200    0.497200    0.013600   -0.074360    0.096340    0.006880
C     0.272300    1.317700   -1.115100    0.003660   -0.002660    0.003820
C    -0.432200    2.518800   -1.037900    0.003060   -0.004240    0.002180
C    -1.028600    2.904000    0.162700   -0.000500    0.001200   -0.000260
C    -0.916100    2.092600    1.292300    0.006000   -0.007060   -0.000820
C    -0.215600    0.889600    1.221900   -0.001080    0.005560   -0.003220
H    -0.116400    0.253200    2.114600   -0.008680    0.019000   -0.002840
C    -1.335500   -3.420800   -0.158000    0.002020    0.005080    0.000220
H    -2.449200   -3.478400   -0.122200   -0.003100    0.009120    0.000880
O     2.376100   -0.858400   -0.129800   -0.519700    0.042060    0.028300
H    -1.583300    3.852600    0.221200   -0.000820   -0.002800   -0.001220
H    -0.511900    3.163800   -1.925500    0.002040   -0.007380    0.004480
H     0.756600    1.017100   -2.056800   -0.007840    0.010160    0.004440
H    -1.378900    2.401300    2.241200    0.004140   -0.004280   -0.006380
H    -1.276300   -1.502500    0.888800    0.006680   -0.001380   -0.002280
H    -1.282900   -1.378700   -0.937200    0.008020   -0.006800    0.003380
H    -0.909000   -4.009200    0.689200   -0.001040    0.003540   -0.000460
H    -0.974100   -3.870500   -1.113500   -0.000760    0.003320    0.000920
21
12  Energy: -1930.56976  Freq: 1776.55218
C    -0.911900   -1.974000   -0.062000    0.004160    0.001120    0.000100
O     0.522200   -1.974000   -0.062000    0.002220    0.004460    0.000280
C     1.151600   -0.754100   -0.062000   -0.014780   -0.041740   -0.000500
C     0.371200    0.497200    0.013600   -0.120300    0.197720    0.023540
C     0.272300    1.317700   -1.115100    0.137840   -0.292440    0.089740
C    -0.432200    2.518800   -1.037900   -0.168620    0.237040    0.108020
C    -1.028600    2.904000    0.162700    0.066920   -0.106740   -0.019400
C    -0.916100    2.092600    1.292300   -0.130580    0.265800   -0.064080
C    -0.215600    0.889600    1.221900    0.188500   -0.260920   -0.136220
H    -0.116400    0.253200    2.114600   -0.066400    0.061620    0.101940
C    -1.335500   -3.420800   -0.158000   -0.000980   -0.000520   -0.000040
H    -2.449200   -3.478400   -0.122200   -0.000580   -0.003020   -0.000160
O     2.376100   -0.858400   -0.129800    0.026920   -0.004020   -0.001740
H    -1.583300    3.852600    0.221200    0.048440   -0.085320    0.000240
H    -0.511900    3.163800   -1.925500    0.037360   -0.021220   -0.077380
H     0.756600    1.017100   -2.056800   -0.024060    0.092240   -0.095340
H    -1.378900    2.401300    2.241200    0.001600   -0.044180    0.079680
H    -1.276300   -1.502500    0.888800   -0.004200    0.001300   -0.002940
H    -1.282900   -1.378700   -0.937200   -0.004980   -0.000600    0.002820
H    -0.909000   -4.009200    0.689200    0.000600    0.000440   -0.000020
H    -0.974100   -3.870500   -1.113500    0.000640    0.000320    0.000040
21
13  Energy: -1930.56976  Freq: 1761.28748
C    -0.911900   -1.974000   -0.062000    0.000000   -0.000100   -0.000080
O     0.522200   -1.974000   -0.062000   -0.001040    0.002240    0.003940
C     1.151600   -0.754100   -0.062000    0.000720    0.002720   -0.017520
C     0.371200    0.497200    0.013600   -0.074680   -0.072860    0.358060
C     0.272300    1.317700   -1.115100   -0.019500    0.143620   -0.190760
C    -0.432200    2.518800   -1.037900   -0.084300    0.037060    0.200920
C    -1.028600    2.904000    0.162700    0.075940    0.072180   -0.375360
C    -0.916100    2.092600    1.292300    0.012120   -0.127320    0.196480
C    -0.215600    0.889600    1.221900    0.089080   -0.053440   -0.195800
H    -0.116400    0.253200    2.114600   -0.035460    0.088920   -0.044320
C    -1.335500   -3.420800   -0.158000    0.000020   -0.000160   -0.000020
H    -2.449200   -3.478400   -0.122200    0.000020   -0.000020   -0.000240
O     2.376100   -0.858400   -0.129800    0.003120   -0.002220    0.004620
H    -1.583300    3.852600    0.221200   -0.027700   -0.020460    0.124680
H    -0.511900    3.163800   -1.925500    0.035140   -0.094800    0.057800
H     0.756600    1.017100   -2.056800    0.057320   -0.075620   -0.048940
H    -1.378900    2.401300    2.241200   -0.061920    0.074220    0.061560
H    -1.276300   -1.502500    0.888800    0.005800    0.005560   -0.000260
H    -1.282900   -1.378700   -0.937200    0.001340    0.001840    0.000860
H    -0.909000   -4.009200    0.689200   -0.000080   -0.000240   -0.000080
H    -0.974100   -3.870500   -1.113500   -0.000140   -0.000020   -0.000120
21
14  Energy: -1930.56976  Freq: 1634.56377
C    -0.911900   -1.974000   -0.062000    0.019060    0.003840    0.000280
O     0.522200   -1.974000   -0.062000    0.026840    0.054160    0.000120
C     1.151600   -0.754100   -0.062000   -0.039260   -0.185340   -0.001280
C     0.371200    0.497200    0.013600   -0.157760    0.275680    0.015800
C     0.272300    1.317700   -1.115100   -0.010520   -0.054040    0.127820
C    -0.432200    2.518800   -1.037900    0.112520   -0.127500   -0.130500
C    -1.028600    2.904000    0.162700   -0.072480    0.122860    0.007380
C    -0.916100    2.092600    1.292300    0.060340   -0.167980    0.111640
C    -0.215600    0.889600    1.221900    0.045540   -0.012220   -0.131980
H    -0.116400    0.253200    2.114600   -0.148740    0.234040    0.061380
C    -1.335500   -3.420800   -0.158000   -0.008740   -0.004340   -0.000100
H    -2.449200   -3.478400   -0.122200   -0.006660   -0.017640   -0.000980
O     2.376100   -0.858400   -0.129800    0.053920   -0.005320   -0.003560
H    -1.583300    3.852600    0.221200   -0.065360    0.111820    0.009260
H    -0.511900    3.163800   -1.925500   -0.145560    0.187100    0.125600
H     0.756600    1.017100   -2.056800   -0.133860    0.250420   -0.029200
H    -1.378900    2.401300    2.241200   -0.098780    0.227280   -0.098800
H    -1.276300   -1.502500    0.888800   -0.047000   -0.001600   -0.024080
H    -1.282900   -1.378700   -0.937200   -0.040160   -0.001960    0.022280
H    -0.909000   -4.009200    0.689200    0.007700    0.005840   -0.000800
H    -0.974100   -3.870500   -1.113500    0.007940    0.005540    0.001100
21
15  Energy: -1930.56976  Freq: 1563.98047
C    -0.911900   -1.974000   -0.062000    0.001400    0.001220    0.000140
O     0.522200   -1.974000   -0.062000    0.007000    0.007280   -0.004140
C     1.151600   -0.754100   -0.062000   -0.003260   -0.021280    0.031400
C     0.371200    0.497200    0.013600    0.052600    0.042160   -0.230640
C     0.272300    1.317700   -1.115100   -0.103760    0.131260    0.089120
C    -0.432200    2.518800   -1.037900    0.076240   -0.171320    0.065380
C    -1.028600    2.904000    0.162700    0.048340    0.035620   -0.220020
C    -0.916100    2.092600    1.292300   -0.107820    0.150340    0.074320
C    -0.215600    0.889600    1.221900    0.061840   -0.154040    0.082700
H    -0.116400    0.253200    2.114600   -0.104220    0.054960    0.241920
C    -1.335500   -3.420800   -0.158000   -0.001580   -0.000980   -0.000080
H    -2.449200   -3.478400   -0.122200   -0.001360   -0.001160    0.000620
O     2.376100   -0.858400   -0.129800   -0.006600    0.002560   -0.004780
H    -1.583300    3.852600    0.221200   -0.092060   -0.088420    0.458320
H    -0.511900    3.163800   -1.925500   -0.113740    0.063060    0.247520
H     0.756600    1.017100   -2.056800    0.015560   -0.162900    0.237040
H    -1.378900    2.401300    2.241200    0.025540   -0.172840    0.239840
H    -1.276300   -1.502500    0.888800   -0.014640   -0.003740   -0.004360
H    -1.282900   -1.378700   -0.937200   -0.010960   -0.002240    0.003300
H    -0.909000   -4.009200    0.689200    0.001660    0.001440   -0.000040
H    -0.974100   -3.870500   -1.113500    0.002140    0.001300    0.000320
21
16  Energy: -1930.56976  Freq: 1511.79358
C    -0.911900   -1.974000   -0.062000    0.032440    0.015600    0.001780
O     0.522200   -1.974000   -0.062000    0.114440    0.173680   -0.000160
C     1.151600   -0.754100   -0.062000   -0.069700   -0.337760   -0.004400
C     0.371200    0.497200    0.013600   -0.025660    0.058220    0.018780
C     0.272300    1.317700   -1.115100   -0.032240    0.095960   -0.076700
C    -0.432200    2.518800   -1.037900   -0.041800    0.009260    0.111160
C    -1.028600    2.904000    0.162700    0.052560   -0.096560    0.008720
C    -0.916100    2.092600    1.292300    0.014180    0.037360   -0.119160
C    -0.215600    0.889600    1.221900   -0.067380    0.074080    0.073660
H    -0.116400    0.253200    2.114600    0.124860   -0.153960   -0.119200
C    -1.335500   -3.420800   -0.158000   -0.034620   -0.027540   -0.001500
H    -2.449200   -3.478400   -0.122200   -0.030100   -0.007560    0.002460
O     2.376100   -0.858400   -0.129800    0.003060    0.002720   -0.000240
H    -1.583300    3.852600    0.221200    0.063700   -0.090260   -0.034780
H    -0.511900    3.163800   -1.925500    0.154920   -0.228420   -0.078000
H     0.756600    1.017100   -2.056800    0.071960   -0.167740    0.069920
H    -1.378900    2.401300    2.241200    0.122680   -0.225600    0.018420
H    -1.276300   -1.502500    0.888800   -0.223660    0.023560   -0.109300
H    -1.282900   -1.378700   -0.937200   -0.199960    0.017180    0.107360
H    -0.909000   -4.009200    0.689200    0.050280    0.038240    0.000160
H    -0.974100   -3.870500   -1.113500    0.052100    0.036940    0.002240
21
17  Energy: -1930.56976  Freq: 1431.02492
C    -0.911900   -1.974000   -0.062000    0.043940    0.116120    0.006480
O     0.522200   -1.974000   -0.062000    0.045520   -0.022000   -0.001100
C     1.151600   -0.754100   -0.062000   -0.000500    0.035740   -0.000260
C     0.371200    0.497200    0.013600    0.021720   -0.032980   -0.003140
C     0.272300    1.317700   -1.115100    0.010560   -0.021100    0.003160
C    -0.432200    2.518800   -1.037900    0.001260    0.011620   -0.024200
C    -1.028600    2.904000    0.162700   -0.011440    0.020240   -0.000420
C    -0.916100    2.092600    1.292300   -0.007160   -0.001880    0.027460
C    -0.215600    0.889600    1.221900    0.010580   -0.016200   -0.005000
H    -0.116400    0.253200    2.114600   -0.019360    0.027720    0.031560
C    -1.335500   -3.420800   -0.158000   -0.086040   -0.213660   -0.013880
H    -2.449200   -3.478400   -0.122200   -0.091960    0.653600    0.059280
O     2.376100   -0.858400   -0.129800   -0.022620   -0.002580    0.001340
H    -1.583300    3.852600    0.221200   -0.011860    0.021680   -0.002000
H    -0.511900    3.163800   -1.925500   -0.029340    0.049340    0.005160
H     0.756600    1.017100   -2.056800   -0.005740    0.025060   -0.022100
H    -1.378900    2.401300    2.241200   -0.028640    0.050160    0.000760
H    -1.276300   -1.502500    0.888800   -0.343540   -0.130660   -0.045540
H    -1.282900   -1.378700   -0.937200   -0.335740   -0.126200    0.031020
H    -0.909000   -4.009200    0.689200    0.357740    0.502700    0.218460
H    -0.974100   -3.870500   -1.113500    0.348540    0.533860   -0.163540
21
18  Energy: -1930.56976  Freq: 1414.93939
C    -0.911900   -1.974000   -0.062000   -0.135740   -0.088020   -0.004000
O     0.522200   -1.974000   -0.062000   -0.029640    0.039040    0.002320
C     1.151600   -0.754100   -0.062000   -0.004060   -0.033400    0.000360
C     0.371200    0.497200    0.013600   -0.024260    0.033660    0.005620
C     0.272300    1.317700   -1.115100   -0.011040    0.021540   -0.001360
C    -0.432200    2.518800   -1.037900    0.001800   -0.015420    0.021360
C    -1.028600    2.904000    0.162700    0.010340   -0.019460    0.002380
C    -0.916100    2.092600    1.292300    0.006520    0.003180   -0.027900
C    -0.215600    0.889600    1.221900   -0.007920    0.013480    0.001940
H    -0.116400    0.253200    2.114600    0.016960   -0.033580   -0.036200
C    -1.335500   -3.420800   -0.158000    0.024100   -0.062540   -0.005760
H    -2.449200   -3.478400   -0.122200   -0.006060    0.425780    0.035120
O     2.376100   -0.858400   -0.129800    0.022220   -0.000100   -0.001360
H    -1.583300    3.852600    0.221200    0.009980   -0.021800    0.007840
H    -0.511900    3.163800   -1.925500    0.027460   -0.047760   -0.003520
H     0.756600    1.017100   -2.056800   -0.000440   -0.015100    0.018080
H    -1.378900    2.401300    2.241200    0.027660   -0.048220   -0.001740
H    -1.276300   -1.502500    0.888800    0.801480    0.083380    0.269380
H    -1.282900   -1.378700   -0.937200    0.783260    0.101480   -0.264980
H    -0.909000   -4.009200    0.689200    0.070140    0.327740    0.223860
H    -0.974100   -3.870500   -1.113500    0.059160    0.361700   -0.175640
21
19  Energy: -1930.56976  Freq: 1396.64208
C    -0.911900   -1.974000   -0.062000   -0.061700   -0.218940   -0.012700
O     0.522200   -1.974000   -0.062000    0.046160    0.037940    0.000980
C     1.151600   -0.754100   -0.062000   -0.009560    0.009520    0.001500
C     0.371200    0.497200    0.013600    0.029420   -0.054400    0.003560
C     0.272300    1.317700   -1.115100    0.012620   -0.018660   -0.006620
C    -0.432200    2.518800   -1.037900    0.005860    0.012160   -0.040120
C    -1.028600    2.904000    0.162700   -0.018480    0.027800    0.007860
C    -0.916100    2.092600    1.292300   -0.016780    0.011180    0.034080
C    -0.215600    0.889600    1.221900    0.017680   -0.030320   -0.001680
H    -0.116400    0.253200    2.114600   -0.019260    0.004760    0.031520
C    -1.335500   -3.420800   -0.158000    0.006920    0.031080    0.001580
H    -2.449200   -3.478400   -0.122200   -0.006060    0.249060    0.013300
O     2.376100   -0.858400   -0.129800   -0.010960   -0.001000    0.000540
H    -1.583300    3.852600    0.221200   -0.020480    0.028740    0.013360
H    -0.511900    3.163800   -1.925500   -0.035860    0.063260   -0.000680
H     0.756600    1.017100   -2.056800   -0.010800    0.045360   -0.042200
H    -1.378900    2.401300    2.241200   -0.040960    0.070040    0.004440
H    -1.276300   -1.502500    0.888800   -0.144400    0.807260   -0.512160
H    -1.282900   -1.378700   -0.937200   -0.155680    0.709420    0.613300
H    -0.909000   -4.009200    0.689200    0.144320    0.097380   -0.007640
H    -0.974100   -3.870500   -1.113500    0.135280    0.085820    0.012020
21
20  Energy: -1930.56976  Freq: 1393.24879
C    -0.911900   -1.974000   -0.062000   -0.062760    0.010620    0.000780
O     0.522200   -1.974000   -0.062000    0.029160    0.014020    0.000120
C     1.151600   -0.754100   -0.062000   -0.006980   -0.003480    0.000200
C     0.371200    0.497200    0.013600    0.006120   -0.009620    0.000740
C     0.272300    1.317700   -1.115100    0.002580   -0.003860   -0.001680
C    -0.432200    2.518800   -1.037900    0.000800    0.002760   -0.007520
C    -1.028600    2.904000    0.162700   -0.003540    0.005460    0.001280
C    -0.916100    2.092600    1.292300   -0.003060    0.001720    0.006720
C    -0.215600    0.889600    1.221900    0.003180   -0.005680    0.000040
H    -0.116400    0.253200    2.114600   -0.004420    0.001500    0.006640
C    -1.335500   -3.420800   -0.158000   -0.103600    0.039640    0.006320
H    -2.449200   -3.478400   -0.122200   -0.067860    0.478740    0.049280
O     2.376100   -0.858400   -0.129800   -0.005140   -0.002040    0.000260
H    -1.583300    3.852600    0.221200   -0.003680    0.005760    0.001480
H    -0.511900    3.163800   -1.925500   -0.006220    0.011520   -0.000780
H     0.756600    1.017100   -2.056800   -0.002480    0.009040   -0.008900
H    -1.378900    2.401300    2.241200   -0.007560    0.012820    0.001120
H    -1.276300   -1.502500    0.888800    0.143760   -0.097340    0.124460
H    -1.282900   -1.378700   -0.937200    0.149480   -0.072560   -0.136260
H    -0.909000   -4.009200    0.689200    0.677520   -0.448880   -0.680900
H    -0.974100   -3.870500   -1.113500    0.733660   -0.538420    0.555860
21
21  Energy: -1930.56976  Freq: 1378.08085
C    -0.911900   -1.974000   -0.062000   -0.009660    0.000860   -0.002760
O     0.522200   -1.974000   -0.062000    0.010220    0.004160    0.000440
C     1.151600   -0.754100   -0.062000   -0.002480   -0.001780    0.000360
C     0.371200    0.497200    0.013600    0.003660   -0.006560    0.001600
C     0.272300    1.317700   -1.115100    0.001240   -0.001200   -0.002020
C    -0.432200    2.518800   -1.037900    0.001020    0.001140   -0.005340
C    -1.028600    2.904000    0.162700   -0.002500    0.003240    0.002020
C    -0.916100    2.092600    1.292300   -0.002420    0.002280    0.003720
C    -0.215600    0.889600    1.221900    0.002460   -0.004320   -0.000180
H    -0.116400    0.253200    2.114600   -0.001720   -0.000320    0.003520
C    -1.335500   -3.420800   -0.158000   -0.000960    0.011600   -0.131340
H    -2.449200   -3.478400   -0.122200    0.048780   -0.107780    1.298760
O     2.376100   -0.858400   -0.129800   -0.003040   -0.000460    0.000140
H    -1.583300    3.852600    0.221200   -0.002600    0.003440    0.002380
H    -0.511900    3.163800   -1.925500   -0.002780    0.006080   -0.001620
H     0.756600    1.017100   -2.056800   -0.001280    0.005900   -0.005900
H    -1.378900    2.401300    2.241200   -0.005320    0.009180    0.000200
H    -1.276300   -1.502500    0.888800    0.014440    0.014800   -0.006700
H    -1.282900   -1.378700   -0.937200   -0.020620   -0.022200   -0.017120
H    -0.909000   -4.009200    0.689200   -0.764100   -0.209620    0.175800
H    -0.974100   -3.870500   -1.113500    0.735820    0.179260    0.137980
21
22  Energy: -1930.56976  Freq: 1370.15473
C    -0.911900   -1.974000   -0.062000    0.092420   -0.041400   -0.003360
O     0.522200   -1.974000   -0.062000   -0.110180   -0.055960   -0.001760
C     1.151600   -0.754100   -0.062000    0.029640    0.034180    0.002520
C     0.371200    0.497200    0.013600   -0.019740    0.112260   -0.152920
C     0.272300    1.317700   -1.115100    0.027000   -0.093780    0.079460
C    -0.432200    2.518800   -1.037900   -0.093280    0.084060    0.145180
C    -1.028600    2.904000    0.162700    0.057760   -0.022120   -0.143740
C    -0.916100    2.092600    1.292300    0.085640   -0.157500    0.011440
C    -0.215600    0.889600    1.221900   -0.097620    0.145100    0.059280
H    -0.116400    0.253200    2.114600   -0.110760    0.158740    0.064100
C    -1.335500   -3.420800   -0.158000   -0.022760   -0.000440   -0.003240
H    -2.449200   -3.478400   -0.122200   -0.007200    0.063900    0.046140
O     2.376100   -0.858400   -0.129800    0.039920    0.004640   -0.004660
H    -1.583300    3.852600    0.221200    0.085600   -0.001800   -0.274460
H    -0.511900    3.163800   -1.925500   -0.027840    0.007320    0.086540
H     0.756600    1.017100   -2.056800    0.096460   -0.264420    0.172260
H    -1.378900    2.401300    2.241200    0.109720   -0.224420    0.042940
H    -1.276300   -1.502500    0.888800   -0.012320    0.132620   -0.105660
H    -1.282900   -1.378700   -0.937200   -0.002260    0.125700    0.125260
H    -0.909000   -4.009200    0.689200    0.116260    0.046880   -0.031060
H    -0.974100   -3.870500   -1.113500    0.163880    0.050780    0.039960
21
23  Energy: -1930.56976  Freq: 1368.12703
C    -0.911900   -1.974000   -0.062000   -0.177140    0.033800    0.002320
O     0.522200   -1.974000   -0.062000    0.188500    0.086540   -0.003420
C     1.151600   -0.754100   -0.062000   -0.052320   -0.054740    0.003000
C     0.371200    0.497200    0.013600    0.101360   -0.096200   -0.105160
C     0.272300    1.317700   -1.115100    0.067780   -0.131480    0.009340
C    -0.432200    2.518800   -1.037900   -0.063040    0.124520   -0.023760
C    -1.028600    2.904000    0.162700   -0.021140    0.082680   -0.084140
C    -0.916100    2.092600    1.292300    0.005220   -0.080900    0.131600
C    -0.215600    0.889600    1.221900   -0.024380    0.008040    0.064640
H    -0.116400    0.253200    2.114600   -0.142180    0.148320    0.183160
C    -1.335500   -3.420800   -0.158000    0.042820    0.010500    0.005980
H    -2.449200   -3.478400   -0.122200    0.014020   -0.044680   -0.046340
O     2.376100   -0.858400   -0.129800   -0.059160   -0.006260    0.001440
H    -1.583300    3.852600    0.221200   -0.000980    0.106420   -0.189840
H    -0.511900    3.163800   -1.925500   -0.119100    0.199020    0.032020
H     0.756600    1.017100   -2.056800    0.056180   -0.079560   -0.020580
H    -1.378900    2.401300    2.241200   -0.053920    0.058700    0.060740
H    -1.276300   -1.502500    0.888800    0.002780   -0.177320    0.138980
H    -1.282900   -1.378700   -0.937200    0.046080   -0.125020   -0.163080
H    -0.909000   -4.009200    0.689200   -0.185520   -0.069420    0.053180
H    -0.974100   -3.870500   -1.113500   -0.230600   -0.054180   -0.062080
21
24  Energy: -1930.56976  Freq: 1320.33192
C    -0.911900   -1.974000   -0.062000    0.258640   -0.008380    0.002420
O     0.522200   -1.974000   -0.062000   -0.171780    0.123880    0.001700
C     1.151600   -0.754100   -0.062000   -0.012780   -0.137480    0.001200
C     0.371200    0.497200    0.013600    0.078960   -0.121140   -0.020260
C     0.272300    1.317700   -1.115100    0.041780   -0.041840   -0.063100
C    -0.432200    2.518800   -1.037900   -0.013720    0.069960   -0.083820
C    -1.028600    2.904000    0.162700   -0.049380    0.082340    0.006800
C    -0.916100    2.092600    1.292300   -0.041420    0.016760    0.102520
C    -0.215600    0.889600    1.221900    0.019280   -0.067220    0.054800
H    -0.116400    0.253200    2.114600   -0.055520    0.029360    0.138680
C    -1.335500   -3.420800   -0.158000   -0.071020   -0.020880   -0.002720
H    -2.449200   -3.478400   -0.122200   -0.025720   -0.281380   -0.012160
O     2.376100   -0.858400   -0.129800   -0.027140    0.028780    0.001380
H    -1.583300    3.852600    0.221200   -0.037420    0.099760   -0.054440
H    -0.511900    3.163800   -1.925500   -0.035720    0.102260   -0.063460
H     0.756600    1.017100   -2.056800    0.042640   -0.020540   -0.075880
H    -1.378900    2.401300    2.241200   -0.094040    0.149080    0.038540
H    -1.276300   -1.502500    0.888800    0.291360    0.041820    0.025320
H    -1.282900   -1.378700   -0.937200    0.312600    0.038220   -0.029140
H    -0.909000   -4.009200    0.689200    0.125420    0.079160   -0.019220
H    -0.974100   -3.870500   -1.113500    0.127580    0.054500    0.028360
21
25  Energy: -1930.56976  Freq: 1309.99037
C    -0.911900   -1.974000   -0.062000    0.015500    0.003780    0.001000
O     0.522200   -1.974000   -0.062000   -0.006660    0.011120    0.002080
C     1.151600   -0.754100   -0.062000   -0.001720   -0.009320   -0.019120
C     0.371200    0.497200    0.013600   -0.010240   -0.022240    0.070200
C     0.272300    1.317700   -1.115100    0.045400   -0.099860    0.032300
C    -0.432200    2.518800   -1.037900    0.018920   -0.008160   -0.043660
C    -1.028600    2.904000    0.162700    0.017180    0.024820   -0.100380
C    -0.916100    2.092600    1.292300   -0.007680    0.027800   -0.027860
C    -0.215600    0.889600    1.221900   -0.058540    0.075860    0.053200
H    -0.116400    0.253200    2.114600    0.339780   -0.424460   -0.344000
C    -1.335500   -3.420800   -0.158000   -0.005020   -0.003560   -0.000980
H    -2.449200   -3.478400   -0.122200   -0.002120   -0.023700   -0.000680
O     2.376100   -0.858400   -0.129800   -0.000480    0.000800    0.002500
H    -1.583300    3.852600    0.221200   -0.086360   -0.065980    0.397580
H    -0.511900    3.163800   -1.925500   -0.356040    0.450100    0.322640
H     0.756600    1.017100   -2.056800   -0.204560    0.543300   -0.298440
H    -1.378900    2.401300    2.241200    0.222580   -0.541780    0.270100
H    -1.276300   -1.502500    0.888800    0.017460    0.006200    0.001780
H    -1.282900   -1.378700   -0.937200    0.010500   -0.001680   -0.002000
H    -0.909000   -4.009200    0.689200    0.004180    0.001680   -0.001340
H    -0.974100   -3.870500   -1.113500    0.003680   -0.003400    0.002100
21
26  Energy: -1930.56976  Freq: 1237.79733
C    -0.911900   -1.974000   -0.062000    0.004480    0.218520   -0.005780
O     0.522200   -1.974000   -0.062000    0.019820   -0.007580    0.030900
C     1.151600   -0.754100   -0.062000   -0.006420    0.009860    0.003320
C     0.371200    0.497200    0.013600   -0.002160    0.005160   -0.004920
C     0.272300    1.317700   -1.115100   -0.006340   -0.000060    0.018920
C    -0.432200    2.518800   -1.037900   -0.002180   -0.004340    0.014360
C    -1.028600    2.904000    0.162700    0.005760   -0.008700   -0.002840
C    -0.916100    2.092600    1.292300    0.005240   -0.004920   -0.009980
C    -0.215600    0.889600    1.221900    0.001320    0.004580   -0.013740
H    -0.116400    0.253200    2.114600    0.025320   -0.059900   -0.061700
C    -1.335500   -3.420800   -0.158000   -0.007920   -0.215580   -0.046280
H    -2.449200   -3.478400   -0.122200   -0.012780   -0.104780   -0.011640
O     2.376100   -0.858400   -0.129800   -0.018920   -0.004300    0.000420
H    -1.583300    3.852600    0.221200    0.014000   -0.001520   -0.040780
H    -0.511900    3.163800   -1.925500   -0.047840    0.051500    0.059980
H     0.756600    1.017100   -2.056800    0.022000   -0.073700    0.057320
H    -1.378900    2.401300    2.241200   -0.023580    0.071740   -0.050040
H    -1.276300   -1.502500    0.888800    0.710120    0.763540   -0.001280
H    -1.282900   -1.378700   -0.937200   -0.245960    0.236600    0.139020
H    -0.909000   -4.009200    0.689200   -0.154340   -0.289920   -0.044740
H    -0.974100   -3.870500   -1.113500   -0.204040   -0.458920    0.015740
21
27  Energy: -1930.56976  Freq: 1227.55937
C    -0.911900   -1.974000   -0.062000    0.002780    0.113980    0.049040
O     0.522200   -1.974000   -0.062000    0.003900   -0.001780   -0.059260
C     1.151600   -0.754100   -0.062000   -0.002340    0.013980   -0.008400
C     0.371200    0.497200    0.013600   -0.002600    0.001460    0.001800
C     0.272300    1.317700   -1.115100   -0.004180    0.003420    0.007740
C    -0.432200    2.518800   -1.037900    0.002160   -0.006860    0.005340
C    -1.028600    2.904000    0.162700    0.007420   -0.013180    0.000760
C    -0.916100    2.092600    1.292300    0.003640   -0.001800   -0.007880
C    -0.215600    0.889600    1.221900   -0.001160    0.007440   -0.009860
H    -0.116400    0.253200    2.114600   -0.030780    0.061180    0.030720
C    -1.335500   -3.420800   -0.158000   -0.000700   -0.129080    0.049840
H    -2.449200   -3.478400   -0.122200   -0.007440   -0.048620    0.000780
O     2.376100   -0.858400   -0.129800   -0.009680   -0.002300    0.001700
H    -1.583300    3.852600    0.221200    0.001220   -0.019060    0.029580
H    -0.511900    3.163800   -1.925500    0.021780   -0.031180   -0.013720
H     0.756600    1.017100   -2.056800   -0.026300    0.063240   -0.022480
H    -1.378900    2.401300    2.241200    0.009980   -0.020760    0.001200
H    -1.276300   -1.502500    0.888800   -0.762360   -0.166020   -0.138180
H    -1.282900   -1.378700   -0.937200    1.038600    0.772100    0.028700
H    -0.909000   -4.009200    0.689200   -0.161000   -0.371620   -0.055920
H    -0.974100   -3.870500   -1.113500   -0.051880   -0.047960   -0.000180
21
28  Energy: -1930.56976  Freq: 1222.40892
C    -0.911900   -1.974000   -0.062000   -0.007160    0.019060   -0.004340
O     0.522200   -1.974000   -0.062000   -0.001300   -0.014780    0.006660
C     1.151600   -0.754100   -0.062000    0.004140    0.007160    0.000980
C     0.371200    0.497200    0.013600   -0.009860    0.011780   -0.000520
C     0.272300    1.317700   -1.115100    0.004940    0.015740   -0.044680
C    -0.432200    2.518800   -1.037900    0.013000    0.000300   -0.039160
C    -1.028600    2.904000    0.162700   -0.003100    0.003240    0.000080
C    -0.916100    2.092600    1.292300   -0.003460   -0.014100    0.038780
C    -0.215600    0.889600    1.221900   -0.013300   -0.000680    0.045740
H    -0.116400    0.253200    2.114600   -0.385340    0.461520    0.419280
C    -1.335500   -3.420800   -0.158000    0.004200   -0.017780   -0.006880
H    -2.449200   -3.478400   -0.122200    0.001480    0.016280    0.000100
O     2.376100   -0.858400   -0.129800    0.007040   -0.000840   -0.000800
H    -1.583300    3.852600    0.221200    0.000700    0.001320   -0.001720
H    -0.511900    3.163800   -1.925500    0.414640   -0.492140   -0.437440
H     0.756600    1.017100   -2.056800   -0.217200    0.597460   -0.346580
H    -1.378900    2.401300    2.241200    0.248800   -0.642900    0.370500
H    -1.276300   -1.502500    0.888800    0.101680    0.090620    0.004240
H    -1.282900   -1.378700   -0.937200   -0.090180   -0.004960    0.019740
H    -0.909000   -4.009200    0.689200   -0.015100   -0.022400   -0.002780
H    -0.974100   -3.870500   -1.113500   -0.024260   -0.051280    0.000720
21
29  Energy: -1930.56976  Freq: 1197.59971
C    -0.911900   -1.974000   -0.062000    0.001160    0.001640   -0.002880
O     0.522200   -1.974000   -0.062000    0.000720    0.002620    0.002220
C     1.151600   -0.754100   -0.062000   -0.001680   -0.002500   -0.008620
C     0.371200    0.497200    0.013600    0.011440    0.008780   -0.046840
C     0.272300    1.317700   -1.115100    0.049000   -0.084020   -0.007400
C    -0.432200    2.518800   -1.037900   -0.022980    0.035300    0.008920
C    -1.028600    2.904000    0.162700    0.002860    0.003720   -0.015860
C    -0.916100    2.092600    1.292300    0.019260   -0.037140    0.005900
C    -0.215600    0.889600    1.221900   -0.048060    0.083460    0.004320
H    -0.116400    0.253200    2.114600   -0.004660    0.028160   -0.041920
C    -1.335500   -3.420800   -0.158000   -0.000940   -0.002400   -0.000900
H    -2.449200   -3.478400   -0.122200   -0.000620   -0.005080   -0.001160
O     2.376100   -0.858400   -0.129800    0.000260    0.000480    0.000100
H    -1.583300    3.852600    0.221200   -0.289600   -0.254160    1.392400
H    -0.511900    3.163800   -1.925500    0.324120   -0.388740   -0.324660
H     0.756600    1.017100   -2.056800    0.025660   -0.015160   -0.043400
H    -1.378900    2.401300    2.241200   -0.200680    0.499280   -0.270500
H    -1.276300   -1.502500    0.888800    0.035200    0.016080    0.004340
H    -1.282900   -1.378700   -0.937200   -0.022780   -0.004880    0.004180
H    -0.909000   -4.009200    0.689200   -0.000580   -0.001780   -0.000860
H    -0.974100   -3.870500   -1.113500   -0.001200   -0.004100   -0.000280
21
30  Energy: -1930.56976  Freq: 1172.16353
C    -0.911900   -1.974000   -0.062000   -0.029760    0.014820    0.002480
O     0.522200   -1.974000   -0.062000   -0.008840   -0.052340   -0.002880
C     1.151600   -0.754100   -0.062000    0.022160   -0.001120   -0.002580
C     0.371200    0.497200    0.013600   -0.054440    0.082900    0.005500
C     0.272300    1.317700   -1.115100    0.038460   -0.021600   -0.070700
C    -0.432200    2.518800   -1.037900    0.005280    0.030420   -0.075920
C    -1.028600    2.904000    0.162700   -0.091400    0.152940    0.010520
C    -0.916100    2.092600    1.292300   -0.025300    0.003240    0.075100
C    -0.215600    0.889600    1.221900    0.007740   -0.046500    0.065420
H    -0.116400    0.253200    2.114600    0.347760   -0.482680   -0.279640
C    -1.335500   -3.420800   -0.158000    0.022580   -0.010000    0.001960
H    -2.449200   -3.478400   -0.122200    0.010700    0.108100    0.006860
O     2.376100   -0.858400   -0.129800    0.038940   -0.004080   -0.001740
H    -1.583300    3.852600    0.221200   -0.089200    0.150460    0.019480
H    -0.511900    3.163800   -1.925500    0.254220   -0.268440   -0.318240
H     0.756600    1.017100   -2.056800    0.254780   -0.611100    0.224800
H    -1.378900    2.401300    2.241200    0.137960   -0.401260    0.289180
H    -1.276300   -1.502500    0.888800   -0.069700    0.006780   -0.012920
H    -1.282900   -1.378700   -0.937200   -0.005300    0.039720    0.011240
H    -0.909000   -4.009200    0.689200   -0.038880   -0.055720   -0.004140
H    -0.974100   -3.870500   -1.113500   -0.032540   -0.034160   -0.003800
21
31  Energy: -1930.56976  Freq: 1162.95415
C    -0.911900   -1.974000   -0.062000    0.000460    0.001600   -0.015420
O     0.522200   -1.974000   -0.062000    0.001100    0.005180    0.006560
C     1.151600   -0.754100   -0.062000   -0.000760   -0.000600   -0.018460
C     0.371200    0.497200    0.013600   -0.014640   -0.016260    0.070140
C     0.272300    1.317700   -1.115100    0.028120   -0.007920   -0.063980
C    -0.432200    2.518800   -1.037900    0.010000    0.014360   -0.062580
C    -1.028600    2.904000    0.162700   -0.013040   -0.016840    0.072500
C    -0.916100    2.092600    1.292300    0.015980    0.009000   -0.065940
C    -0.215600    0.889600    1.221900   -0.000960    0.033680   -0.064680
H    -0.116400    0.253200    2.114600   -0.393540    0.535720    0.339640
C    -1.335500   -3.420800   -0.158000   -0.001180   -0.002480    0.010600
H    -2.449200   -3.478400   -0.122200   -0.001400   -0.006540   -0.011080
O     2.376100   -0.858400   -0.129800    0.001360   -0.001460    0.003640
H    -1.583300    3.852600    0.221200   -0.089760   -0.084460    0.444280
H    -0.511900    3.163800   -1.925500   -0.312620    0.411360    0.260940
H     0.756600    1.017100   -2.056800    0.255000   -0.625000    0.251980
H    -1.378900    2.401300    2.241200    0.206360   -0.469840    0.188260
H    -1.276300   -1.502500    0.888800    0.034860   -0.018920    0.012060
H    -1.282900   -1.378700   -0.937200   -0.023740    0.025500    0.015040
H    -0.909000   -4.009200    0.689200   -0.012160   -0.040000   -0.013140
H    -0.974100   -3.870500   -1.113500    0.011680    0.039800   -0.007400
21
32  Energy: -1930.56976  Freq: 1154.96036
C    -0.911900   -1.974000   -0.062000    0.001720    0.013960   -0.228820
O     0.522200   -1.974000   -0.062000   -0.001360   -0.002080    0.042000
C     1.151600   -0.754100   -0.062000   -0.000280   -0.003880    0.005960
C     0.371200    0.497200    0.013600    0.002600    0.001200   -0.004140
C     0.272300    1.317700   -1.115100   -0.001580    0.001260    0.003400
C    -0.432200    2.518800   -1.037900   -0.000600   -0.001320    0.004440
C    -1.028600    2.904000    0.162700    0.000680    0.001760   -0.005160
C    -0.916100    2.092600    1.292300   -0.001580    0.001100    0.004880
C    -0.215600    0.889600    1.221900   -0.001380   -0.004500    0.006020
H    -0.116400    0.253200    2.114600    0.043500   -0.036820   -0.022020
C    -1.335500   -3.420800   -0.158000    0.000300   -0.012820    0.179520
H    -2.449200   -3.478400   -0.122200   -0.009020   -0.015700   -0.168860
O     2.376100   -0.858400   -0.129800   -0.001180    0.000640   -0.001700
H    -1.583300    3.852600    0.221200    0.007400    0.007960   -0.040280
H    -0.511900    3.163800   -1.925500    0.016440   -0.022780   -0.013200
H     0.756600    1.017100   -2.056800   -0.022780    0.046920   -0.022080
H    -1.378900    2.401300    2.241200   -0.017820    0.038680   -0.015620
H    -1.276300   -1.502500    0.888800    0.324520   -0.406420    0.157260
H    -1.282900   -1.378700   -0.937200   -0.309020    0.400980    0.221560
H    -0.909000   -4.009200    0.689200   -0.194120   -0.640580   -0.210580
H    -0.974100   -3.870500   -1.113500    0.202900    0.688960   -0.121860
21
33  Energy: -1930.56976  Freq: 1090.27741
C    -0.911900   -1.974000   -0.062000   -0.030340    0.014160    0.002160
O     0.522200   -1.974000   -0.062000   -0.037620   -0.064500   -0.000620
C     1.151600   -0.754100   -0.062000    0.034340   -0.035840   -0.002060
C     0.371200    0.497200    0.013600   -0.052820    0.070580    0.001080
C     0.272300    1.317700   -1.115100    0.077620   -0.006880   -0.219520
C    -0.432200    2.518800   -1.037900   -0.010220   -0.033080    0.085880
C    -1.028600    2.904000    0.162700   -0.047640    0.084900    0.005400
C    -0.916100    2.092600    1.292300    0.026520   -0.001220   -0.088360
C    -0.215600    0.889600    1.221900   -0.014400   -0.086880    0.216880
H    -0.116400    0.253200    2.114600   -0.139140    0.061740    0.327100
C    -1.335500   -3.420800   -0.158000    0.054560   -0.006520   -0.001780
H    -2.449200   -3.478400   -0.122200    0.026860    0.280460    0.020540
O     2.376100   -0.858400   -0.129800    0.059620    0.002720   -0.003380
H    -1.583300    3.852600    0.221200   -0.053000    0.082400    0.003820
H    -0.511900    3.163800   -1.925500   -0.216440    0.229140    0.283400
H     0.756600    1.017100   -2.056800   -0.005040    0.175540   -0.311420
H    -1.378900    2.401300    2.241200   -0.107520    0.328240   -0.250020
H    -1.276300   -1.502500    0.888800   -0.071940    0.005020   -0.009640
H    -1.282900   -1.378700   -0.937200   -0.065980    0.004000    0.011300
H    -0.909000   -4.009200    0.689200   -0.082640   -0.090240   -0.000700
H    -0.974100   -3.870500   -1.113500   -0.082560   -0.086360   -0.007560
21
34  Energy: -1930.56976  Freq: 1012.08434
C    -0.911900   -1.974000   -0.062000   -0.017340   -0.002480    0.000900
O     0.522200   -1.974000   -0.062000    0.082320    0.003260   -0.001060
C     1.151600   -0.754100   -0.062000   -0.000060    0.073000    0.004060
C     0.371200    0.497200    0.013600   -0.055320    0.014940   -0.008880
C     0.272300    1.317700   -1.115100    0.068440    0.014060   -0.017640
C    -0.432200    2.518800   -1.037900   -0.071140   -0.073560    0.015980
C    -1.028600    2.904000    0.162700    0.062460    0.088960    0.028780
C    -0.916100    2.092600    1.292300   -0.053600   -0.056560   -0.064540
C    -0.215600    0.889600    1.221900    0.053420    0.001180    0.048260
H    -0.116400    0.253200    2.114600   -0.173460   -0.120080   -0.015240
C    -1.335500   -3.420800   -0.158000   -0.128820   -0.006480    0.001380
H    -2.449200   -3.478400   -0.122200   -0.061140   -0.717000   -0.049740
O     2.376100   -0.858400   -0.129800   -0.006900   -0.022280   -0.000800
H    -1.583300    3.852600    0.221200   -0.344320   -0.143920   -0.101360
H    -0.511900    3.163800   -1.925500    0.291920    0.117380    0.119060
H     0.756600    1.017100   -2.056800   -0.155720   -0.106340   -0.092180
H    -1.378900    2.401300    2.241200    0.296540    0.131520    0.047740
H    -1.276300   -1.502500    0.888800    0.094620    0.052660    0.006480
H    -1.282900   -1.378700   -0.937200    0.114240    0.055940   -0.006540
H    -0.909000   -4.009200    0.689200    0.217800    0.211560    0.000900
H    -0.974100   -3.870500   -1.113500    0.214060    0.187680    0.021440
21
35  Energy: -1930.56976  Freq: 1009.89314
C    -0.911900   -1.974000   -0.062000    0.014840    0.002340   -0.000700
O     0.522200   -1.974000   -0.062000   -0.066680    0.005560   -0.000080
C     1.151600   -0.754100   -0.062000    0.004620   -0.058140    0.002260
C     0.371200    0.497200    0.013600   -0.002580   -0.042840   -0.008520
C     0.272300    1.317700   -1.115100    0.034240    0.041080    0.047280
C    -0.432200    2.518800   -1.037900   -0.098620   -0.027140   -0.065320
C    -1.028600    2.904000    0.162700    0.132720    0.027640    0.032420
C    -0.916100    2.092600    1.292300   -0.108700   -0.039340    0.009500
C    -0.215600    0.889600    1.221900    0.042920    0.050200   -0.015040
H    -0.116400    0.253200    2.114600   -0.162240   -0.070840   -0.076720
C    -1.335500   -3.420800   -0.158000    0.104740    0.004800   -0.000080
H    -2.449200   -3.478400   -0.122200    0.049040    0.587860    0.039260
O     2.376100   -0.858400   -0.129800    0.010700    0.015100   -0.000900
H    -1.583300    3.852600    0.221200   -0.409320   -0.276800   -0.133100
H    -0.511900    3.163800   -1.925500    0.347480    0.231200    0.084720
H     0.756600    1.017100   -2.056800   -0.193060   -0.087320   -0.029980
H    -1.378900    2.401300    2.241200    0.317300    0.208420    0.134240
H    -1.276300   -1.502500    0.888800   -0.084880   -0.047780   -0.006620
H    -1.282900   -1.378700   -0.937200   -0.097740   -0.050700    0.003800
H    -0.909000   -4.009200    0.689200   -0.181640   -0.179200   -0.002680
H    -0.974100   -3.870500   -1.113500   -0.175900   -0.149640   -0.018780
21
36  Energy: -1930.56976  Freq: 990.78109
C    -0.911900   -1.974000   -0.062000   -0.000840   -0.000080   -0.000240
O     0.522200   -1.974000   -0.062000    0.001220    0.000780    0.000880
C     1.151600   -0.754100   -0.062000   -0.000360    0.001580   -0.000700
C     0.371200    0.497200    0.013600   -0.000380   -0.001000   -0.001480
C     0.272300    1.317700   -1.115100    0.127000    0.071120    0.042180
C    -0.432200    2.518800   -1.037900   -0.124920   -0.071460   -0.038360
C    -1.028600    2.904000    0.162700   -0.002980   -0.002080   -0.002680
C    -0.916100    2.092600    1.292300    0.129640    0.073340    0.040300
C    -0.215600    0.889600    1.221900   -0.128560   -0.072100   -0.036640
H    -0.116400    0.253200    2.114600    0.567860    0.317060    0.163760
C    -1.335500   -3.420800   -0.158000   -0.001880   -0.001120   -0.002400
H    -2.449200   -3.478400   -0.122200   -0.000840   -0.010320    0.002520
O     2.376100   -0.858400   -0.129800   -0.000120   -0.000120   -0.000140
H    -1.583300    3.852600    0.221200    0.016660    0.009260    0.000200
H    -0.511900    3.163800   -1.925500    0.546400    0.302000    0.172300
H     0.756600    1.017100   -2.056800   -0.555700   -0.303020   -0.188340
H    -1.378900    2.401300    2.241200   -0.565840   -0.312900   -0.173260
H    -1.276300   -1.502500    0.888800    0.008260    0.003440    0.002380
H    -1.282900   -1.378700   -0.937200    0.000700    0.004180    0.002480
H    -0.909000   -4.009200    0.689200    0.005120    0.011600    0.003880
H    -0.974100   -3.870500   -1.113500   -0.000920   -0.010380    0.002820
21
37  Energy: -1930.56976  Freq: 962.90705
C    -0.911900   -1.974000   -0.062000   -0.000160   -0.001380   -0.001080
O     0.522200   -1.974000   -0.062000    0.004640   -0.023160    0.003340
C     1.151600   -0.754100   -0.062000   -0.018760    0.000520   -0.020540
C     0.371200    0.497200    0.013600    0.122300    0.077140    0.040160
C     0.272300    1.317700   -1.115100   -0.132000   -0.080640   -0.049380
C    -0.432200    2.518800   -1.037900    0.004100   -0.005740    0.009520
C    -1.028600    2.904000    0.162700    0.121920    0.083020    0.041520
C    -0.916100    2.092600    1.292300    0.008140    0.000060   -0.008100
C    -0.215600    0.889600    1.221900   -0.133920   -0.083040   -0.039100
H    -0.116400    0.253200    2.114600    0.632260    0.351020    0.185240
C    -1.335500   -3.420800   -0.158000   -0.006180    0.002680   -0.002400
H    -2.449200   -3.478400   -0.122200   -0.000620   -0.050160    0.001420
O     2.376100   -0.858400   -0.129800   -0.021620    0.008960    0.005840
H    -1.583300    3.852600    0.221200   -0.698480   -0.382020   -0.216600
H    -0.511900    3.163800   -1.925500    0.019700   -0.003620    0.008980
H     0.756600    1.017100   -2.056800    0.621180    0.339660    0.202840
H    -1.378900    2.401300    2.241200    0.015820   -0.009040   -0.000820
H    -1.276300   -1.502500    0.888800    0.027980    0.010040    0.005620
H    -1.282900   -1.378700   -0.937200    0.020960    0.020680    0.006020
H    -0.909000   -4.009200    0.689200    0.025200    0.033480    0.006320
H    -0.974100   -3.870500   -1.113500    0.017320    0.003100    0.005520
21
38  Energy: -1930.56976  Freq: 891.21917
C    -0.911900   -1.974000   -0.062000    0.001020    0.000080    0.004480
O     0.522200   -1.974000   -0.062000   -0.000320   -0.001320   -0.002280
C     1.151600   -0.754100   -0.062000   -0.000400   -0.000700    0.000460
C     0.371200    0.497200    0.013600    0.002560    0.002020    0.001800
C     0.272300    1.317700   -1.115100   -0.091760   -0.050500   -0.030920
C    -0.432200    2.518800   -1.037900   -0.089840   -0.051260   -0.028860
C    -1.028600    2.904000    0.162700   -0.002160   -0.000520    0.001640
C    -0.916100    2.092600    1.292300    0.091400    0.051860    0.026700
C    -0.215600    0.889600    1.221900    0.090540    0.049600    0.024760
H    -0.116400    0.253200    2.114600   -0.608380   -0.343920   -0.178340
C    -1.335500   -3.420800   -0.158000    0.000640    0.001360    0.003960
H    -2.449200   -3.478400   -0.122200    0.000140    0.002660   -0.010780
O     2.376100   -0.858400   -0.129800   -0.000780    0.000080    0.000580
H    -1.583300    3.852600    0.221200    0.002840    0.002220    0.003380
H    -0.511900    3.163800   -1.925500    0.610860    0.346480    0.196920
H     0.756600    1.017100   -2.056800    0.597680    0.334120    0.199780
H    -1.378900    2.401300    2.241200   -0.605700   -0.346620   -0.183600
H    -1.276300   -1.502500    0.888800   -0.009480    0.019120   -0.011540
H    -1.282900   -1.378700   -0.937200    0.003980   -0.023240   -0.014720
H    -0.909000   -4.009200    0.689200   -0.007000   -0.025660   -0.012880
H    -0.974100   -3.870500   -1.113500    0.008200    0.031320   -0.009140
21
39  Energy: -1930.56976  Freq: 865.60469
C    -0.911900   -1.974000   -0.062000   -0.097540    0.023700   -0.001140
O     0.522200   -1.974000   -0.062000    0.000400   -0.122100    0.000780
C     1.151600   -0.754100   -0.062000    0.103720   -0.091540   -0.004780
C     0.371200    0.497200    0.013600   -0.051860    0.032140   -0.004820
C     0.272300    1.317700   -1.115100   -0.034160    0.087080   -0.055940
C    -0.432200    2.518800   -1.037900   -0.010660    0.123780   -0.166380
C    -1.028600    2.904000    0.162700    0.105060   -0.155900   -0.007060
C    -0.916100    2.092600    1.292300   -0.082820    0.061580    0.181680
C    -0.215600    0.889600    1.221900   -0.059000    0.065740    0.067500
H    -0.116400    0.253200    2.114600    0.005340    0.027860    0.034440
C    -1.335500   -3.420800   -0.158000   -0.051980   -0.017280   -0.002920
H    -2.449200   -3.478400   -0.122200   -0.019200   -0.373300   -0.015180
O     2.376100   -0.858400   -0.129800    0.143220    0.008700   -0.007860
H    -1.583300    3.852600    0.221200    0.021300   -0.188160   -0.031460
H    -0.511900    3.163800   -1.925500   -0.181680    0.236880   -0.061780
H     0.756600    1.017100   -2.056800    0.024180    0.040040   -0.012060
H    -1.378900    2.401300    2.241200   -0.213860    0.215440    0.061140
H    -1.276300   -1.502500    0.888800   -0.020820    0.032560    0.013160
H    -1.282900   -1.378700   -0.937200   -0.012700    0.084140    0.019140
H    -0.909000   -4.009200    0.689200    0.134380    0.123580    0.012540
H    -0.974100   -3.870500   -1.113500    0.119280    0.060440    0.019280
21
40  Energy: -1930.56976  Freq: 852.10874
C    -0.911900   -1.974000   -0.062000   -0.002620   -0.006640    0.128780
O     0.522200   -1.974000   -0.062000   -0.000900    0.001140   -0.040800
C     1.151600   -0.754100   -0.062000    0.005420    0.000400    0.000640
C     0.371200    0.497200    0.013600   -0.006980   -0.002580   -0.002660
C     0.272300    1.317700   -1.115100    0.002560    0.004280   -0.000400
C    -0.432200    2.518800   -1.037900    0.004620    0.007020   -0.002780
C    -1.028600    2.904000    0.162700    0.007560   -0.002120    0.001020
C    -0.916100    2.092600    1.292300    0.000100    0.000480    0.004300
C    -0.215600    0.889600    1.221900   -0.008780   -0.003040   -0.000480
H    -0.116400    0.253200    2.114600    0.023440    0.017760    0.011180
C    -1.335500   -3.420800   -0.158000   -0.000560   -0.003340    0.054100
H    -2.449200   -3.478400   -0.122200   -0.009100   -0.005860   -0.257220
O     2.376100   -0.858400   -0.129800    0.006940   -0.000660    0.000160
H    -1.583300    3.852600    0.221200   -0.034280   -0.025620   -0.008580
H    -0.511900    3.163800   -1.925500   -0.048380   -0.017340   -0.015500
H     0.756600    1.017100   -2.056800   -0.021020   -0.010060   -0.007940
H    -1.378900    2.401300    2.241200   -0.010280    0.000200   -0.000780
H    -1.276300   -1.502500    0.888800   -0.130520    0.681120   -0.313480
H    -1.282900   -1.378700   -0.937200    0.111580   -0.640580   -0.404860
H    -0.909000   -4.009200    0.689200   -0.159000   -0.580360   -0.308940
H    -0.974100   -3.870500   -1.113500    0.165900    0.639280   -0.223860
21
41  Energy: -1930.56976  Freq: 821.85675
C    -0.911900   -1.974000   -0.062000   -0.004060    0.004380    0.008000
O     0.522200   -1.974000   -0.062000    0.002300   -0.068040    0.007600
C     1.151600   -0.754100   -0.062000   -0.035360   -0.028180   -0.076300
C     0.371200    0.497200    0.013600    0.175260    0.110340    0.059060
C     0.272300    1.317700   -1.115100   -0.038520   -0.018120   -0.019640
C    -0.432200    2.518800   -1.037900   -0.051120   -0.028280   -0.025200
C    -1.028600    2.904000    0.162700   -0.079000   -0.060200   -0.027160
C    -0.916100    2.092600    1.292300   -0.063720   -0.022200   -0.001200
C    -0.215600    0.889600    1.221900   -0.047300   -0.017880   -0.002320
H    -0.116400    0.253200    2.114600    0.089440    0.058660    0.036800
C    -1.335500   -3.420800   -0.158000    0.002200    0.011420    0.002560
H    -2.449200   -3.478400   -0.122200    0.008520   -0.053840   -0.015260
O     2.376100   -0.858400   -0.129800   -0.031000    0.026280    0.018860
H    -1.583300    3.852600    0.221200    0.640640    0.348880    0.183920
H    -0.511900    3.163800   -1.925500    0.588880    0.346800    0.189760
H     0.756600    1.017100   -2.056800    0.084740    0.044360    0.023640
H    -1.378900    2.401300    2.241200    0.592740    0.368420    0.191340
H    -1.276300   -1.502500    0.888800    0.018760    0.061340   -0.014200
H    -1.282900   -1.378700   -0.937200    0.040480   -0.001540   -0.016260
H    -0.909000   -4.009200    0.689200    0.032300    0.009680   -0.012640
H    -0.974100   -3.870500   -1.113500    0.046480    0.060540   -0.007680
21
42  Energy: -1930.56976  Freq: 738.14219
C    -0.911900   -1.974000   -0.062000    0.009680   -0.000140    0.009500
O     0.522200   -1.974000   -0.062000    0.005000   -0.007380    0.073480
C     1.151600   -0.754100   -0.062000   -0.030720    0.006640   -0.489400
C     0.371200    0.497200    0.013600    0.054500    0.029200    0.060200
C     0.272300    1.317700   -1.115100    0.030020   -0.045160    0.047040
C    -0.432200    2.518800   -1.037900    0.056860   -0.064920    0.047320
C    -1.028600    2.904000    0.162700    0.015160    0.006700    0.001860
C    -0.916100    2.092600    1.292300   -0.025400    0.076980    0.057720
C    -0.215600    0.889600    1.221900   -0.023840    0.043060    0.054420
H    -0.116400    0.253200    2.114600   -0.340420   -0.092260   -0.008840
C    -1.335500   -3.420800   -0.158000    0.004620    0.007580    0.001040
H    -2.449200   -3.478400   -0.122200    0.004320    0.011720   -0.003500
O     2.376100   -0.858400   -0.129800    0.001880    0.003700    0.106100
H    -1.583300    3.852600    0.221200   -0.217020   -0.116340   -0.205940
H    -0.511900    3.163800   -1.925500   -0.151480   -0.232940   -0.057660
H     0.756600    1.017100   -2.056800   -0.238720   -0.237980   -0.030860
H    -1.378900    2.401300    2.241200   -0.279340   -0.009160   -0.039720
H    -1.276300   -1.502500    0.888800   -0.001880    0.007820    0.003320
H    -1.282900   -1.378700   -0.937200    0.025180    0.000000    0.003900
H    -0.909000   -4.009200    0.689200   -0.000600   -0.002420   -0.003040
H    -0.974100   -3.870500   -1.113500    0.007560    0.015680   -0.002060
21
43  Energy: -1930.56976  Freq: 700.40504
C    -0.911900   -1.974000   -0.062000   -0.013320   -0.022480    0.000820
O     0.522200   -1.974000   -0.062000   -0.008560    0.123420    0.022660
C     1.151600   -0.754100   -0.062000    0.079620    0.062640   -0.117000
C     0.371200    0.497200    0.013600   -0.198260   -0.118520   -0.044040
C     0.272300    1.317700   -1.115100    0.026800   -0.014160    0.029240
C    -0.432200    2.518800   -1.037900   -0.041840   -0.064240    0.002820
C    -1.028600    2.904000    0.162700    0.012720    0.011780    0.004340
C    -0.916100    2.092600    1.292300   -0.074640   -0.006280    0.001520
C    -0.215600    0.889600    1.221900    0.010560    0.030920    0.025580
H    -0.116400    0.253200    2.114600    0.503860    0.324040    0.179380
C    -1.335500   -3.420800   -0.158000   -0.027720   -0.040120   -0.002960
H    -2.449200   -3.478400   -0.122200   -0.036260    0.036460   -0.000260
O     2.376100   -0.858400   -0.129800    0.089740   -0.049460    0.017800
H    -1.583300    3.852600    0.221200    0.374900    0.219780    0.065660
H    -0.511900    3.163800   -1.925500    0.177300    0.033700    0.053460
H     0.756600    1.017100   -2.056800    0.543840    0.258860    0.206320
H    -1.378900    2.401300    2.241200    0.117500    0.120200    0.053500
H    -1.276300   -1.502500    0.888800   -0.055700   -0.055480    0.002160
H    -1.282900   -1.378700   -0.937200   -0.068500   -0.062940   -0.002700
H    -0.909000   -4.009200    0.689200   -0.077460   -0.073420   -0.005480
H    -0.974100   -3.870500   -1.113500   -0.073940   -0.063180   -0.006400
21
44  Energy: -1930.56976  Freq: 653.61757
C    -0.911900   -1.974000   -0.062000    0.003700   -0.001600    0.002220
O     0.522200   -1.974000   -0.062000    0.001580    0.009300    0.019240
C     1.151600   -0.754100   -0.062000   -0.000200    0.011300   -0.084180
C     0.371200    0.497200    0.013600   -0.031320   -0.020780    0.108840
C     0.272300    1.317700   -1.115100   -0.129900    0.121820    0.202640
C    -0.432200    2.518800   -1.037900   -0.057400    0.196240   -0.182400
C    -1.028600    2.904000    0.162700    0.028180    0.018600   -0.113760
C    -0.916100    2.092600    1.292300    0.130800   -0.130600   -0.197860
C    -0.215600    0.889600    1.221900    0.052100   -0.190940    0.188140
H    -0.116400    0.253200    2.114600   -0.004000   -0.097500    0.247920
C    -1.335500   -3.420800   -0.158000   -0.000860    0.000120    0.000600
H    -2.449200   -3.478400   -0.122200   -0.001820    0.010240    0.000920
O     2.376100   -0.858400   -0.129800    0.003460   -0.011120    0.026920
H    -1.583300    3.852600    0.221200   -0.020100   -0.026420    0.162140
H    -0.511900    3.163800   -1.925500    0.016140    0.098020   -0.246740
H     0.756600    1.017100   -2.056800   -0.070700    0.020080    0.253320
H    -1.378900    2.401300    2.241200    0.074060   -0.009460   -0.252360
H    -1.276300   -1.502500    0.888800   -0.007060   -0.007280    0.002000
H    -1.282900   -1.378700   -0.937200    0.004600   -0.001860    0.001840
H    -0.909000   -4.009200    0.689200   -0.006940   -0.004220    0.000420
H    -0.974100   -3.870500   -1.113500   -0.005880   -0.002560    0.000280
21
45  Energy: -1930.56976  Freq: 637.58094
C    -0.911900   -1.974000   -0.062000    0.178720   -0.020200   -0.005060
O     0.522200   -1.974000   -0.062000    0.097220    0.028220   -0.006920
C     1.151600   -0.754100   -0.062000   -0.143280    0.142180    0.006600
C     0.371200    0.497200    0.013600   -0.109840    0.132840   -0.001620
C     0.272300    1.317700   -1.115100    0.037760    0.029440   -0.103400
C    -0.432200    2.518800   -1.037900    0.013580   -0.003800   -0.100580
C    -1.028600    2.904000    0.162700    0.101720   -0.144640   -0.002500
C    -0.916100    2.092600    1.292300   -0.031440   -0.034080    0.098620
C    -0.215600    0.889600    1.221900   -0.009240   -0.002500    0.104860
H    -0.116400    0.253200    2.114600    0.110420   -0.061980    0.046080
C    -1.335500   -3.420800   -0.158000    0.038140    0.054580    0.002840
H    -2.449200   -3.478400   -0.122200    0.022060    0.271900    0.018460
O     2.376100   -0.858400   -0.129800   -0.180480   -0.152140    0.005640
H    -1.583300    3.852600    0.221200    0.136140   -0.116340    0.004400
H    -0.511900    3.163800   -1.925500   -0.087360    0.068220   -0.035340
H     0.756600    1.017100   -2.056800    0.129120   -0.048780   -0.028080
H    -1.378900    2.401300    2.241200   -0.101860    0.056920    0.030580
H    -1.276300   -1.502500    0.888800    0.173600    0.003060   -0.006300
H    -1.282900   -1.378700   -0.937200    0.169100   -0.003920   -0.003920
H    -0.909000   -4.009200    0.689200   -0.068740   -0.022120    0.000700
H    -0.974100   -3.870500   -1.113500   -0.068220   -0.012980   -0.003740
21
46  Energy: -1930.56976  Freq: 588.18275
C    -0.911900   -1.974000   -0.062000   -0.005320   -0.065600   -0.003780
O     0.522200   -1.974000   -0.062000   -0.010060    0.157600    0.002580
C     1.151600   -0.754100   -0.062000    0.086520    0.112140    0.021000
C     0.371200    0.497200    0.013600    0.006080    0.044540    0.017440
C     0.272300    1.317700   -1.115100   -0.078660   -0.052880   -0.043620
C    -0.432200    2.518800   -1.037900    0.102440    0.042680    0.009460
C    -1.028600    2.904000    0.162700   -0.074080   -0.091880   -0.033580
C    -0.916100    2.092600    1.292300    0.089020    0.044720    0.050600
C    -0.215600    0.889600    1.221900   -0.094200   -0.055480    0.004080
H    -0.116400    0.253200    2.114600   -0.238420   -0.161640   -0.056520
C    -1.335500   -3.420800   -0.158000   -0.067000   -0.075540   -0.003840
H    -2.449200   -3.478400   -0.122200   -0.080560    0.061180    0.005460
O     2.376100   -0.858400   -0.129800    0.079020   -0.047720   -0.012380
H    -1.583300    3.852600    0.221200   -0.287200   -0.210340   -0.106400
H    -0.511900    3.163800   -1.925500    0.304720    0.176860    0.089620
H     0.756600    1.017100   -2.056800   -0.224900   -0.170480   -0.080600
H    -1.378900    2.401300    2.241200    0.294120    0.195220    0.100820
H    -1.276300   -1.502500    0.888800   -0.066620   -0.119840    0.002300
H    -1.282900   -1.378700   -0.937200   -0.080340   -0.104300    0.000220
H    -0.909000   -4.009200    0.689200   -0.148460   -0.126980   -0.004320
H    -0.974100   -3.870500   -1.113500   -0.147720   -0.124380   -0.006720
21
47  Energy: -1930.56976  Freq: 484.26342
C    -0.911900   -1.974000   -0.062000   -0.048320   -0.101140   -0.003080
O     0.522200   -1.974000   -0.062000   -0.038240    0.097220    0.005060
C     1.151600   -0.754100   -0.062000    0.027640    0.078760    0.028300
C     0.371200    0.497200    0.013600    0.151640    0.123900    0.042160
C     0.272300    1.317700   -1.115100    0.038220    0.003860   -0.032900
C    -0.432200    2.518800   -1.037900   -0.073640   -0.066980   -0.054940
C    -1.028600    2.904000    0.162700    0.149320    0.008560    0.033900
C    -0.916100    2.092600    1.292300   -0.077860   -0.088860   -0.012620
C    -0.215600    0.889600    1.221900    0.039700   -0.014020    0.023160
H    -0.116400    0.253200    2.114600   -0.011880   -0.084620   -0.022680
C    -1.335500   -3.420800   -0.158000   -0.108560   -0.109900   -0.007180
H    -2.449200   -3.478400   -0.122200   -0.119460   -0.001680   -0.002020
O     2.376100   -0.858400   -0.129800    0.027560    0.088920   -0.005400
H    -1.583300    3.852600    0.221200    0.349340    0.122860    0.104540
H    -0.511900    3.163800   -1.925500   -0.320380   -0.172120   -0.108060
H     0.756600    1.017100   -2.056800   -0.033820   -0.064400   -0.046700
H    -1.378900    2.401300    2.241200   -0.319940   -0.205820   -0.093660
H    -1.276300   -1.502500    0.888800   -0.093280   -0.137180   -0.001280
H    -1.282900   -1.378700   -0.937200   -0.102300   -0.134520   -0.003080
H    -0.909000   -4.009200    0.689200   -0.175960   -0.156100   -0.010100
H    -0.974100   -3.870500   -1.113500   -0.172760   -0.145100   -0.011380
21
48  Energy: -1930.56976  Freq: 387.26749
C    -0.911900   -1.974000   -0.062000   -0.114360    0.069960    0.006820
O     0.522200   -1.974000   -0.062000   -0.094340    0.053940    0.008980
C     1.151600   -0.754100   -0.062000   -0.086380    0.021820   -0.013600
C     0.371200    0.497200    0.013600   -0.074800   -0.030960   -0.024660
C     0.272300    1.317700   -1.115100    0.082420   -0.060780   -0.045700
C    -0.432200    2.518800   -1.037900    0.112360   -0.060400   -0.025700
C    -1.028600    2.904000    0.162700    0.021820   -0.181480   -0.028900
C    -0.916100    2.092600    1.292300    0.080420   -0.087560    0.035540
C    -0.215600    0.889600    1.221900    0.086760   -0.069000    0.051060
H    -0.116400    0.253200    2.114600    0.215340   -0.061540    0.039560
C    -1.335500   -3.420800   -0.158000    0.055080    0.019920    0.001460
H    -2.449200   -3.478400   -0.122200    0.067300   -0.156680   -0.011360
O     2.376100   -0.858400   -0.129800   -0.072100    0.247480    0.020180
H    -1.583300    3.852600    0.221200   -0.091360   -0.243260   -0.061440
H    -0.511900    3.163800   -1.925500    0.179040    0.020180    0.028940
H     0.756600    1.017100   -2.056800    0.163780   -0.083740    0.005640
H    -1.378900    2.401300    2.241200    0.123540   -0.020640    0.032840
H    -1.276300   -1.502500    0.888800   -0.126840    0.051500    0.006500
H    -1.282900   -1.378700   -0.937200   -0.126840    0.053660    0.006360
H    -0.909000   -4.009200    0.689200    0.145880    0.086660    0.004480
H    -0.974100   -3.870500   -1.113500    0.145580    0.078980    0.006140
21
49  Energy: -1930.56976  Freq: 370.68922
C    -0.911900   -1.974000   -0.062000    0.009160   -0.013380   -0.001800
O     0.522200   -1.974000   -0.062000    0.008180   -0.010500    0.005500
C     1.151600   -0.754100   -0.062000    0.000760   -0.004180   -0.000380
C     0.371200    0.497200    0.013600    0.003360    0.003260    0.003140
C     0.272300    1.317700   -1.115100   -0.167660   -0.084900   -0.047940
C    -0.432200    2.518800   -1.037900    0.165060    0.103640    0.055520
C    -1.028600    2.904000    0.162700   -0.012240    0.009380   -0.001460
C    -0.916100    2.092600    1.292300   -0.169140   -0.082940   -0.053540
C    -0.215600    0.889600    1.221900    0.171740    0.106740    0.051080
H    -0.116400    0.253200    2.114600    0.460380    0.276480    0.139740
C    -1.335500   -3.420800   -0.158000   -0.008240   -0.008540   -0.004380
H    -2.449200   -3.478400   -0.122200   -0.009460    0.008940   -0.003640
O     2.376100   -0.858400   -0.129800   -0.000040   -0.011980   -0.003280
H    -1.583300    3.852600    0.221200   -0.023240    0.003000   -0.005800
H    -0.511900    3.163800   -1.925500    0.455800    0.263320    0.145280
H     0.756600    1.017100   -2.056800   -0.463900   -0.248980   -0.147760
H    -1.378900    2.401300    2.241200   -0.455620   -0.246760   -0.139740
H    -1.276300   -1.502500    0.888800    0.011500   -0.001240   -0.006200
H    -1.282900   -1.378700   -0.937200    0.016160   -0.014800   -0.006700
H    -0.909000   -4.009200    0.689200   -0.017600   -0.018340   -0.006820
H    -0.974100   -3.870500   -1.113500   -0.017360   -0.011220   -0.006500
21
50  Energy: -1930.56976  Freq: 320.51584
C    -0.911900   -1.974000   -0.062000   -0.076720    0.147160    0.008800
O     0.522200   -1.974000   -0.062000   -0.083760    0.112180   -0.022440
C     1.151600   -0.754100   -0.062000    0.040560    0.025940    0.017840
C     0.371200    0.497200    0.013600    0.020700   -0.001480    0.036320
C     0.272300    1.317700   -1.115100   -0.079740   -0.090520   -0.015040
C    -0.432200    2.518800   -1.037900   -0.010980   -0.054440   -0.011320
C    -1.028600    2.904000    0.162700    0.105340    0.022140    0.021780
C    -0.916100    2.092600    1.292300   -0.050240   -0.040160   -0.007000
C    -0.215600    0.889600    1.221900   -0.087340   -0.061600    0.002920
H    -0.116400    0.253200    2.114600   -0.174840   -0.102660   -0.016940
C    -1.335500   -3.420800   -0.158000    0.183840    0.069020    0.007980
H    -2.449200   -3.478400   -0.122200    0.202540   -0.193560   -0.010460
O     2.376100   -0.858400   -0.129800    0.025020   -0.129040   -0.023900
H    -1.583300    3.852600    0.221200    0.267840    0.115460    0.056020
H    -0.511900    3.163800   -1.925500   -0.035600   -0.079160   -0.026900
H     0.756600    1.017100   -2.056800   -0.180380   -0.171000   -0.041120
H    -1.378900    2.401300    2.241200   -0.119240   -0.057720   -0.035060
H    -1.276300   -1.502500    0.888800   -0.091700    0.111240    0.015640
H    -1.282900   -1.378700   -0.937200   -0.120420    0.125440    0.018180
H    -0.909000   -4.009200    0.689200    0.321760    0.175460    0.015860
H    -0.974100   -3.870500   -1.113500    0.321120    0.152900    0.018040
21
51  Energy: -1930.56976  Freq: 214.71089
C    -0.911900   -1.974000   -0.062000   -0.093900   -0.035240    0.026820
O     0.522200   -1.974000   -0.062000   -0.102940    0.049140    0.047720
C     1.151600   -0.754100   -0.062000   -0.026340    0.006620   -0.034820
C     0.371200    0.497200    0.013600    0.092780    0.082900   -0.098400
C     0.272300    1.317700   -1.115100    0.068620    0.145940   -0.047540
C    -0.432200    2.518800   -1.037900   -0.048480    0.081400    0.009120
C    -1.028600    2.904000    0.162700   -0.104200   -0.029800    0.016380
C    -0.916100    2.092600    1.292300    0.038780   -0.028640    0.003800
C    -0.215600    0.889600    1.221900    0.140200    0.039480   -0.056980
H    -0.116400    0.253200    2.114600    0.235500    0.024000   -0.077600
C    -1.335500   -3.420800   -0.158000    0.093240   -0.098120   -0.011720
H    -2.449200   -3.478400   -0.122200    0.102860   -0.261620   -0.039180
O     2.376100   -0.858400   -0.129800   -0.030580   -0.153260    0.099280
H    -1.583300    3.852600    0.221200   -0.245300   -0.113900    0.040040
H    -0.511900    3.163800   -1.925500   -0.109340    0.111980    0.036540
H     0.756600    1.017100   -2.056800    0.097540    0.241860   -0.062300
H    -1.378900    2.401300    2.241200    0.056020   -0.090080    0.032080
H    -1.276300   -1.502500    0.888800   -0.142000   -0.087160    0.032160
H    -1.282900   -1.378700   -0.937200   -0.140480   -0.055560    0.036220
H    -0.909000   -4.009200    0.689200    0.163480   -0.053120   -0.015300
H    -0.974100   -3.870500   -1.113500    0.186160   -0.023960   -0.011980
21
52  Energy: -1930.56976  Freq: 194.94522
C    -0.911900   -1.974000   -0.062000    0.042240    0.037240    0.032900
O     0.522200   -1.974000   -0.062000    0.046940   -0.014140    0.101640
C     1.151600   -0.754100   -0.062000    0.023240    0.001240   -0.049560
C     0.371200    0.497200    0.013600   -0.052940   -0.037540   -0.190280
C     0.272300    1.317700   -1.115100   -0.110500    0.023460   -0.132980
C    -0.432200    2.518800   -1.037900   -0.032460    0.067520    0.020540
C    -1.028600    2.904000    0.162700    0.081660    0.017920    0.091680
C    -0.916100    2.092600    1.292300    0.037800   -0.111760    0.004360
C    -0.215600    0.889600    1.221900   -0.035640   -0.136400   -0.143680
H    -0.116400    0.253200    2.114600   -0.038300   -0.236380   -0.213000
C    -1.335500   -3.420800   -0.158000   -0.053460    0.071820    0.017140
H    -2.449200   -3.478400   -0.122200   -0.058280    0.153380    0.028900
O     2.376100   -0.858400   -0.129800    0.036840    0.049960    0.159420
H    -1.583300    3.852600    0.221200    0.191600    0.074500    0.218080
H    -0.511900    3.163800   -1.925500   -0.048240    0.148440    0.080500
H     0.756600    1.017100   -2.056800   -0.204260    0.072040   -0.195100
H    -1.378900    2.401300    2.241200    0.078900   -0.183820    0.047580
H    -1.276300   -1.502500    0.888800    0.027140    0.048400    0.023020
H    -1.282900   -1.378700   -0.937200    0.102980    0.061300    0.022560
H    -0.909000   -4.009200    0.689200   -0.089520    0.028960    0.005500
H    -0.974100   -3.870500   -1.113500   -0.099440    0.057040    0.007120
21
53  Energy: -1930.56976  Freq: 136.48017
C    -0.911900   -1.974000   -0.062000    0.004940   -0.015600    0.167160
O     0.522200   -1.974000   -0.062000    0.004140   -0.001120   -0.212620
C     1.151600   -0.754100   -0.062000   -0.001620    0.000780   -0.022220
C     0.371200    0.497200    0.013600   -0.006760   -0.002580   -0.007600
C     0.272300    1.317700   -1.115100    0.003100    0.004560   -0.004240
C    -0.432200    2.518800   -1.037900    0.012220    0.009400   -0.001360
C    -1.028600    2.904000    0.162700    0.004860    0.004660   -0.003360
C    -0.916100    2.092600    1.292300   -0.008600   -0.004000   -0.008520
C    -0.215600    0.889600    1.221900   -0.010660   -0.005580   -0.009440
H    -0.116400    0.253200    2.114600   -0.014120   -0.004780   -0.008600
C    -1.335500   -3.420800   -0.158000   -0.008680   -0.001540    0.019960
H    -2.449200   -3.478400   -0.122200   -0.032720    0.057780   -0.628880
O     2.376100   -0.858400   -0.129800    0.004960    0.010220    0.075520
H    -1.583300    3.852600    0.221200    0.010260    0.007640   -0.000980
H    -0.511900    3.163800   -1.925500    0.024360    0.016500    0.002680
H     0.756600    1.017100   -2.056800    0.004980    0.006120   -0.003840
H    -1.378900    2.401300    2.241200   -0.015400   -0.008600   -0.010320
H    -1.276300   -1.502500    0.888800    0.244500   -0.186060    0.342720
H    -1.282900   -1.378700   -0.937200   -0.227240    0.133020    0.365640
H    -0.909000   -4.009200    0.689200   -0.536360    0.030620    0.305480
H    -0.974100   -3.870500   -1.113500    0.530880   -0.078720    0.258560
21
54  Energy: -1930.56976  Freq: 95.37609
C    -0.911900   -1.974000   -0.062000    0.000700    0.007700   -0.031620
O     0.522200   -1.974000   -0.062000    0.001420   -0.002660    0.242440
C     1.151600   -0.754100   -0.062000    0.000400   -0.001000    0.008700
C     0.371200    0.497200    0.013600    0.002000   -0.000180    0.000400
C     0.272300    1.317700   -1.115100   -0.020280   -0.009580   -0.003800
C    -0.432200    2.518800   -1.037900   -0.024440   -0.011960   -0.000340
C    -1.028600    2.904000    0.162700   -0.000260   -0.002680    0.008620
C    -0.916100    2.092600    1.292300    0.022820    0.006700    0.013320
C    -0.215600    0.889600    1.221900    0.019720    0.005660    0.007800
H    -0.116400    0.253200    2.114600    0.031000    0.005720    0.006700
C    -1.335500   -3.420800   -0.158000    0.007360    0.010280   -0.094000
H    -2.449200   -3.478400   -0.122200   -0.017660    0.058100   -0.794780
O     2.376100   -0.858400   -0.129800   -0.008400   -0.003540   -0.139980
H    -1.583300    3.852600    0.221200   -0.000280   -0.002860    0.011940
H    -0.511900    3.163800   -1.925500   -0.045480   -0.020460   -0.004600
H     0.756600    1.017100   -2.056800   -0.034480   -0.014740   -0.009420
H    -1.378900    2.401300    2.241200    0.041680    0.014200    0.020060
H    -1.276300   -1.502500    0.888800   -0.172920    0.034300   -0.112240
H    -1.282900   -1.378700   -0.937200    0.169000   -0.010520   -0.116540
H    -0.909000   -4.009200    0.689200   -0.555240    0.112280    0.258640
H    -0.974100   -3.870500   -1.113500    0.599780   -0.136280    0.197940
21
55  Energy: -1930.56976  Freq: 86.9372
C    -0.911900   -1.974000   -0.062000   -0.010780   -0.144840   -0.003840
O     0.522200   -1.974000   -0.062000   -0.013000   -0.033280    0.009300
C     1.151600   -0.754100   -0.062000   -0.085780    0.000740    0.008800
C     0.371200    0.497200    0.013600   -0.106360   -0.010540   -0.010940
C     0.272300    1.317700   -1.115100   -0.084440   -0.017580   -0.019320
C    -0.432200    2.518800   -1.037900    0.044980    0.056660   -0.002460
C    -1.028600    2.904000    0.162700    0.147160    0.137520    0.022640
C    -0.916100    2.092600    1.292300    0.088920    0.123980    0.018280
C    -0.215600    0.889600    1.221900   -0.045340    0.045880   -0.000500
H    -0.116400    0.253200    2.114600   -0.089600    0.036800   -0.002320
C    -1.335500   -3.420800   -0.158000    0.120760   -0.182260   -0.055840
H    -2.449200   -3.478400   -0.122200    0.127040   -0.289520   -0.044980
O     2.376100   -0.858400   -0.129800   -0.077920    0.058900    0.032900
H    -1.583300    3.852600    0.221200    0.271140    0.208700    0.043680
H    -0.511900    3.163800   -1.925500    0.074560    0.055560   -0.005900
H     0.756600    1.017100   -2.056800   -0.152000   -0.074540   -0.035860
H    -1.378900    2.401300    2.241200    0.154560    0.177320    0.032960
H    -1.276300   -1.502500    0.888800   -0.052560   -0.201280    0.007780
H    -1.282900   -1.378700   -0.937200   -0.054140   -0.148560    0.012520
H    -0.909000   -4.009200    0.689200    0.187520   -0.175660   -0.084740
H    -0.974100   -3.870500   -1.113500    0.152900   -0.109460   -0.078040
21
56  Energy: -1930.56976  Freq: 48.31428
C    -0.911900   -1.974000   -0.062000   -0.008140   -0.011780   -0.203480
O     0.522200   -1.974000   -0.062000   -0.008580    0.000480   -0.083040
C     1.151600   -0.754100   -0.062000   -0.012600    0.002440   -0.026640
C     0.371200    0.497200    0.013600   -0.009280    0.003440   -0.010320
C     0.272300    1.317700   -1.115100    0.025160    0.040320    0.013720
C    -0.432200    2.518800   -1.037900    0.039020    0.047200    0.036680
C    -1.028600    2.904000    0.162700    0.016560    0.016340    0.035300
C    -0.916100    2.092600    1.292300   -0.019120   -0.021340    0.011820
C    -0.215600    0.889600    1.221900   -0.030520   -0.026480   -0.010480
H    -0.116400    0.253200    2.114600   -0.054420   -0.053440   -0.026920
C    -1.335500   -3.420800   -0.158000    0.016520   -0.047380    0.218580
H    -2.449200   -3.478400   -0.122200    0.010440   -0.040620    0.039540
O     2.376100   -0.858400   -0.129800   -0.009640    0.004600    0.017900
H    -1.583300    3.852600    0.221200    0.027340    0.021520    0.053220
H    -0.511900    3.163800   -1.925500    0.068100    0.077040    0.055740
H     0.756600    1.017100   -2.056800    0.042160    0.064920    0.014640
H    -1.378900    2.401300    2.241200   -0.037140   -0.046400    0.011200
H    -1.276300   -1.502500    0.888800   -0.115760    0.284980   -0.392320
H    -1.282900   -1.378700   -0.937200    0.080580   -0.293940   -0.432820
H    -0.909000   -4.009200    0.689200   -0.131720    0.246620    0.497180
H    -0.974100   -3.870500   -1.113500    0.189700   -0.374380    0.437880
21
57  Energy: -1930.56976  Freq: 30.92661
C    -0.911900   -1.974000   -0.062000    0.003360    0.037560   -0.137020
O     0.522200   -1.974000   -0.062000    0.004140    0.005760   -0.070280
C     1.151600   -0.754100   -0.062000    0.019900   -0.002080    0.049900
C     0.371200    0.497200    0.013600    0.012640   -0.004320    0.028220
C     0.272300    1.317700   -1.115100   -0.136960   -0.100960   -0.028160
C    -0.432200    2.518800   -1.037900   -0.151240   -0.108260   -0.043500
C    -1.028600    2.904000    0.162700   -0.018400   -0.021740   -0.005240
C    -0.916100    2.092600    1.292300    0.127040    0.071720    0.047360
C    -0.215600    0.889600    1.221900    0.141820    0.079200    0.063740
H    -0.116400    0.253200    2.114600    0.251320    0.148540    0.100780
C    -1.335500   -3.420800   -0.158000   -0.026200    0.042120   -0.066700
H    -2.449200   -3.478400   -0.122200   -0.030220    0.072740   -0.141020
O     2.376100   -0.858400   -0.129800    0.025200   -0.009500    0.171760
H    -1.583300    3.852600    0.221200   -0.029220   -0.027300   -0.017940
H    -0.511900    3.163800   -1.925500   -0.268380   -0.182640   -0.087020
H     0.756600    1.017100   -2.056800   -0.245100   -0.168500   -0.061880
H    -1.378900    2.401300    2.241200    0.229800    0.139180    0.075520
H    -1.276300   -1.502500    0.888800   -0.034120    0.110620   -0.187340
H    -1.282900   -1.378700   -0.937200    0.065760   -0.009400   -0.195880
H    -0.909000   -4.009200    0.689200   -0.100680    0.089460    0.003600
H    -0.974100   -3.870500   -1.113500    0.029380   -0.032720   -0.010540
  </ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnits="1/cm" yUnits="TRANSMITTANCE" >
<PeakData id="1" title="peak 1 (~3100 cm-1)" peakShape="broad" model="1.1" xMax="3398" xMin="3358"  yMax="1" yMin="0" />
<PeakData id="2" title="peak 2 (~3100 cm-1)" peakShape="broad" model="1.2" xMax="3369" xMin="3329"  yMax="1" yMin="0" />
<PeakData id="3" title="peak 3 (~3100 cm-1)" peakShape="broad" model="1.3" xMax="3093" xMin="3053"  yMax="1" yMin="0" />
<PeakData id="4" title="peak 4 (~3100 cm-1)" peakShape="broad" model="1.4" xMax="2893" xMin="2853"  yMax="1" yMin="0" />
<PeakData id="5" title="peak 5 (~3100 cm-1)" peakShape="broad" model="1.5" xMax="2774" xMin="2734"  yMax="1" yMin="0" />
<PeakData id="6" title="C=O stretch (~1750 cm-1)" peakShape="broad" model="1.11" xMax="1740" xMin="1700"  yMax="1" yMin="0" />
</Peaks>
##NPOINTS=3951
##FIRSTX=450.00000000
##LASTX=4400.00000000
##MAXX=4400.00000000
##MINX=450.00000000
##MAXY=0.96244204
##MINY=0.03821335
##XFACTOR=1.0000000000
##YFACTOR=0.0000300763
##FIRSTY=0.08247134
##DELTAX=1.00000000
##XUNITS=1/CM
##YUNITS= TRANSMITTANCE
##XYDATA=(X++(Y..Y))
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4400C0473
##END=$$ End of the data block
##TITLE=Ethyl benzoate H-NMR $$ Begin of the data block
##JCAMP-DX=5.00 $$
##DATE=01/02/2002 17:59:54 
##DATA TYPE=NMR SPECTRUM
##DATA CLASS=XYDATA
##BLOCK_ID=2
##ORIGIN=Department of Chemistry, UWI, JAMAICA
##OWNER=Prof. Robert Lancashire
##.OBSERVE FREQUENCY=200.132
##.ACQUISITION TIME=2.565
##.ZERO FILL=0
##.SHIFT REFERENCE=INTERNAL,  ,6645, -0.4994
##.OBSERVE NUCLEUS=^1H
##.ACQUISITION MODE=SEQUENTIAL
##SPECTROMETER/DATA SYSTEM=??
##SOLVENT NAME=
##$MODELS=
<Models>
<ModelData id="ethylbenzoateH" type="MOL">
ethyl benzoate
RLACD/Labs0214020804  

 21 21  0  0  0  0  0  0  0  0  1 V2000
    5.5964   -5.6617    0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5155   -5.0656    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196   -5.7551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052   -7.0407    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864   -7.6367    1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821   -6.9471    1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8644   -4.9316    0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865   -3.8491    1.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0135   -5.4740    0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2433   -4.7814    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3841   -5.6445    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5986   -4.1381   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -5.3252   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424   -7.5383    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038   -8.5642    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2623   -7.3769    1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3705   -4.5906    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1763   -3.9198    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8990   -6.0340    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9923   -5.0801   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0064   -6.3832   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17 10  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 11  1  0  0  0  0
 21 11  1  0  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="HNMR" xUnits="ppm" yUnits="arbitrary units" >
<PeakData id="1" title="Me group ~1.4" peakShape="singlet" model="ethylbenzoateH" atoms="19,20,21"  xMax="1.5" xMin="1.3" />
<PeakData id="2" title="CH2 group ~4.3" peakShape="singlet" model="ethylbenzoateH" atoms="17,18"  xMax="4.5" xMin="4.2" />
<PeakData id="3" title="H 13,15" peakShape="singlet" model="ethylbenzoateH" atoms="13,15"  xMax="7.45" xMin="7.3" />
<PeakData id="4" title="H 14" peakShape="singlet" model="ethylbenzoateH" atoms="14"  xMax="7.6" xMin="7.46" />
<PeakData id="5" title="H 12" peakShape="singlet" model="ethylbenzoateH" atoms="12"  xMax="8.02" xMin="7.9"" />
<PeakData id="6" title="H 16" peakShape="singlet" model="ethylbenzoateH" atoms="16"  xMax="8.08" xMin="8.03"" />
</peaks>
##NPOINTS=6645
##FIRSTX=2001.49072266
##LASTX=-99.95281982
##MAXX=2001.49072266
##MINX=-99.95281982
##MAXY=1030.14850000000
##MINY=-8.02694921875
##XFACTOR=1.0000000000
##YFACTOR=0.0321921424866
##FIRSTY=-3.08232861328
##DELTAX=-0.31629193
##XUNITS=HZ
##YUNITS=ARBITRARY UNITS
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-99.9b6
##END=$$ End of the data block
##TITLE=Ethyl benzoate C-NMR $$ Begin of the data block
##JCAMP-DX=5.00 $$
##DATA TYPE=NMR SPECTRUM
##DATA CLASS=XYDATA
##DATE=01/02/2002 18:10:55 
##BLOCK_ID=3
##ORIGIN=Department of Chemistry, UWI, JAMAICA
##OWNER=Prof. Robert Lancashire
##.OBSERVE FREQUENCY=50.323
##.ACQUISITION TIME=0.855
##.ZERO FILL=0
##.SHIFT REFERENCE=INTERNAL,  ,11874, 0.0043
##.OBSERVE NUCLEUS=^13C
##.ACQUISITION MODE=SEQUENTIAL
##SPECTROMETER/DATA SYSTEM=??
##SOLVENT NAME=
##$MODELS=
<Models>
<ModelData id="etbenzoateC" type="MOL">
ethyl benzoate
RLACD/Labs0214020804

 21 21  0  0  0  0  0  0  0  0  1 V2000
    5.5964   -5.6617    0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5155   -5.0656    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196   -5.7551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052   -7.0407    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864   -7.6367    1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821   -6.9471    1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8644   -4.9316    0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865   -3.8491    1.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0135   -5.4740    0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2433   -4.7814    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3841   -5.6445    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5986   -4.1381   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -5.3252   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424   -7.5383    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038   -8.5642    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2623   -7.3769    1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3705   -4.5906    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1763   -3.9198    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8990   -6.0340    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9923   -5.0801   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0064   -6.3832   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17 10  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 11  1  0  0  0  0
 21 11  1  0  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="13CNMR" xUnits="ppm" yUnits="arbitrary units" >
<PeakData id="1" title="C 11" model="etbenzoateC" atoms="11" xMax="13" xMin="15" />
<PeakData id="2" title="C 10" model="etbenzoateC" atoms="10" xMax="62" xMin="60" />
<PeakData id="3" title="C 4" model="etbenzoateC" atoms="4" xMax="132" xMin="130" />
<PeakData id="4" title="C 2" model="etbenzoateC" atoms="2" xMax="133.5" xMin="131.5" />
<PeakData id="5" title="C 7" model="etbenzoateC" atoms="7" xMax="136" xMin="134" />
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