BASE=BASE,<BASE>,</BASE> 
POTENTIAL=mol,PTL1,<POT>,</POT> 
PRINT=POTENTIAL,mol 
PLOT=POTENTIAL,all 
ZMATRIX=mol0,FREEZM,<ZMAT0>,</ZMAT0> 
ZMATRIX=mol60,FREEZM,<ZMAT60>,</ZMAT60> 
ZMATRIX=mol90,FREEZM,<ZMAT90>,</ZMAT90> 
ZMATRIX=mol140,FREEZM,<ZMAT140>,</ZMAT140> 
ZMATRIX=mol180,FREEZM,<ZMAT180>,</ZMAT180> 
ZMATRIX=mol1,FREEZM,<ZMAT>,</ZMAT> 
AMPLITUDES=mol0,SHRINKU,<AMPL0>,</AMPL0> 
AMPLITUDES=mol60,SHRINKU,<AMPL60>,</AMPL60> 
AMPLITUDES=mol90,SHRINKU,<AMPL90>,</AMPL90> 
AMPLITUDES=mol140,SHRINKU,<AMPL140>,</AMPL140> 
AMPLITUDES=mol180,SHRINKU,<AMPL180>,</AMPL180> 
AMPLITUDES=mol1,FREEU,<AMPLITUDES>,</AMPLITUDES> 

GF=mol0,AUTO,0.0498 
GF=mol60,AUTO,0.0498 
GF=mol90,AUTO,0.0498 
GF=mol140,AUTO,0.0498 
GF=mol180,AUTO,0.0498 
GF=mol1,AUTO,0.0500 

INT=INT,<INT>,</INT> 

SMS=1-2,<SMS_S>,</SMS_S> 
SMS=2-1,<SMS_L>,</SMS_L> 

MINIMIZE=GEDINT,1-2,2-1

PRINT=POTENTIAL,mol 
PLOT=POTENTIAL,mol 

STOP




<BASE> 
 molecules mol,mol1 
 jobname dimethyloksalat&ccl4  
 PotEUnits=au
</BASE> 


<mol> 
 formula C4O4H6 
 psconfs mol0,mol60,mol90,mol140,mol180 
 gedmodel dynamic 
 pcnum 20 
 allsing 2 
 DynRelaxPln 5 
 PotCoefNum 5 
 amount 0.4 
 varx 1 
</mol> 

<mol1> 
 formula CCl4 
</mol1> 


<mol0> 
 sing 1 
</mol0> 

<mol60> 
</mol60> 

<mol90> 
</mol90> 

<mol140> 
</mol140> 

<mol180> 
 sing 1 
</mol180> 


 
<ZMAT0> 
O
C 1 Rcco
C 2 Rcc  1 Acco
O 3 Rcco 2 Acco 1 F!  
C 4 Rcmo 3 Acmc 2 F2 
C 1 Rcmo 2 Acmc 3 F2 
O 2 Rco  1 Aoo  6 F1 
O 3 Rco  4 Aoo  5 F1 
H 5 Rch1 4 Ach1 3 Fch1
H 5 Rch1 4 Ach1 3 Fch2
H 5 Rch2 4 Ach2 3 F2 
H 6 Rch1 1 Ach1 2 Fch1 
H 6 Rch1 1 Ach1 2 Fch2 
H 6 Rch2 1 Ach2 2 F2 
 Variables:
Rcco = 1.3357   2 
Rcc  = 1.5321   2 
Rcmo = 1.4370   2 
Rco  = 1.2066   3 
Rch1 = 1.0864    
Rch2 = 1.0828    
Acco = 112.387  10 
Acmc = 113.296  11 
Aoo  = 125.632  12 
Ach1 = 110.225   
Ach2 = 105.437   
Fch1 =  60.238 
Fch2 = -60.238   
 Constants:
F! =   0.0   -1 
F1 =   0.0 
F2 = 180.0 
</ZMAT0> 



<ZMAT60>
O
C 1 Rcco
C 2 Rcc  1 Acco
O 3 Rcco 2 Acco 1 F! 
C 4 Rcmo 3 Acmc 2 F2 
C 1 Rcmo 2 Acmc 3 F2 
O 2 Rco  1 Aoo  6 F1 
O 3 Rco  4 Aoo  5 F1 
H 5 Rch1 4 Ach1 3 Fch1
H 5 Rch1 4 Ach1 3 Fch2
H 5 Rch2 4 Ach2 3 F2 
H 6 Rch1 1 Ach1 2 Fch1 
H 6 Rch1 1 Ach1 2 Fch2 
H 6 Rch2 1 Ach2 2 F2 
 Variables:
Rcco = 1.3368
Rcc  = 1.5218
Rcmo = 1.4384
Rco  = 1.2068
Rch1 = 1.0862
Rch2 = 1.0828
Acco = 110.856
Acmc = 113.615
Aoo  = 125.913
Ach1 = 110.217
Ach2 = 105.411
Fch1 =  58.766
Fch2 = -58.766
 Constants:
F! =  60.0 
F1 =   0.0 
F2 = 180.0 
</ZMAT60>


<ZMAT90>
O
C 1 Rcco
C 2 Rcc  1 Acco
O 3 Rcco 2 Acco 1 F!  
C 4 Rcmo 3 Acmc 2 F2 
C 1 Rcmo 2 Acmc 3 F2 
O 2 Rco  1 Aoo  6 F1 
O 3 Rco  4 Aoo  5 F1 
H 5 Rch1 4 Ach1 3 Fch1
H 5 Rch1 4 Ach1 3 Fch2
H 5 Rch2 4 Ach2 3 F2 
H 6 Rch1 1 Ach1 2 Fch1 
H 6 Rch1 1 Ach1 2 Fch2 
H 6 Rch2 1 Ach2 2 F2 
 Variables: 
Rcco = 1.3363 
Rcc  = 1.5187 
Rcmo = 1.4391 
Rco  = 1.2072 
Rch1 = 1.0861 
Rch2 = 1.0827 
Acco = 110.461 
Acmc = 113.717 
Aoo  = 125.990 
Ach1 = 110.133 
Ach2 = 105.383  
Fch1 =  60.217 
Fch2 = -60.217 
 Constants:
F! =  90.0 
F1 =   0.0 
F2 = 180.0 
</ZMAT90>

<ZMAT140>
O
C 1 Rcco
C 2 Rcc  1 Acco
O 3 Rcco 2 Acco 1 F!  
C 4 Rcmo 3 Acmc 2 F2 
C 1 Rcmo 2 Acmc 3 F2 
O 2 Rco  1 Aoo  6 F1 
O 3 Rco  4 Aoo  5 F1 
H 5 Rch1 4 Ach1 3 Fch1
H 5 Rch1 4 Ach1 3 Fch2
H 5 Rch2 4 Ach2 3 F2 
H 6 Rch1 1 Ach1 2 Fch1 
H 6 Rch1 1 Ach1 2 Fch2 
H 6 Rch2 1 Ach2 2 F2 
 Variables: 
Rcco = 1.3342 
Rcc  = 1.5251 
Rcmo = 1.4372 
Rco  = 1.2079 
Rch1 = 1.0862
Rch2 = 1.0827 
Acco = 109.905  
Acmc = 113.524  
Aoo  = 125.931 
Ach1 = 110.121 
Ach2 = 105.401 
Fch1 =  61.520 
Fch2 = -61.520 
 Constants:
F! = 140.0 
F1 =   0.0 
F2 = 180.0 
</ZMAT140>

<ZMAT180> 
O
C 1 Rcco
C 2 Rcc  1 Acco
O 3 Rcco 2 Acco 1 F!  
C 4 Rcmo 3 Acmc 2 F2 
C 1 Rcmo 2 Acmc 3 F2 
O 2 Rco  1 Aoo  6 F1 
O 3 Rco  4 Aoo  5 F1 
H 5 Rch1 4 Ach1 3 Fch1
H 5 Rch1 4 Ach1 3 Fch2
H 5 Rch2 4 Ach2 3 F2 
H 6 Rch1 1 Ach1 2 Fch1 
H 6 Rch1 1 Ach1 2 Fch2 
H 6 Rch2 1 Ach2 2 F2 
 Variables: 
Rcco = 1.3330  
Rcc  = 1.5322  
Rcmo = 1.4361  
Rco  = 1.2079  
Rch1 = 1.0865  
Rch2 = 1.0827  
Acco = 109.643 
Acmc = 113.390 
Aoo  = 125.830 
Ach1 = 110.247 
Ach2 = 105.428 
Fch1 =  61.261 
Fch2 = -61.261 
 Constants:
F! = 180.0 
F1 =   0.0 
F2 = 180.0 
</ZMAT180> 




<POT> 
POTCOEFG=2-22,3-33   
0.0   -456.92874 
60.0  -456.92808 
90.0  -456.92746 
140.0 -456.92899 
180.0 -456.92958 
</POT> 



<ZMAT> 
Cl                                       
C    1  R1                               
Cl   2  R1      1  A1                     
Cl   2  R1      1  A1      3  A1      -1 
Cl   2  R1      1  A1      3  A1       1 
  
  Variable:        Value:        Group:
     R1          1.7724            
     A1        109.4712            
</ZMAT> 



<AMPLITUDES>
; 
;A1  A2     Comment       U        Corr         A       G 
; 
C2   Cl1    1.7925     0.05485     0.00      0.00000     
C2   Cl3    1.7925     0.05485     0.00      0.00000     
C2   Cl4    1.7925     0.05485     0.00      0.00000     
C2   Cl5    1.7925     0.05485     0.00      0.00000     
Cl1  Cl3    2.9271     0.06844     0.00      0.00000     
Cl1  Cl4    2.9271     0.06844     0.00      0.00000     
Cl1  Cl5    2.9271     0.06844     0.00      0.00000     
Cl3  Cl4    2.9271     0.06844     0.00      0.00000     
Cl3  Cl5    2.9271     0.06844     0.00      0.00000     
Cl4  Cl5    2.9271     0.06844     0.00      0.00000     
</AMPLITUDES>



<AMPL0>
;   Amplitudes and corrections at 0323 K, second (harmonic)
;   approximation, local centrifugal distortions included;
;   <dr()> are deviations from equilibrium distances
;
;      Atoms   Distance  Amplitude <dr(loc)> <dr(har)>      K  
; 
   1  O1   C2   1.3436     0.0440    0.0009    0.0000    0.00052    51
   2  O1   C6   1.4434     0.0485    0.0017    0.0000   -0.00006    51
   3  C2   C3   1.5310     0.0500    0.0009    0.0000    0.00076    51
   4  C2   O7   1.2169     0.0372    0.0005    0.0000    0.00059    50 
   5  C3   O4   1.3436     0.0440    0.0014    0.0000    0.00000    51
   6  C3   O8   1.2169     0.0372    0.0005    0.0000    0.00063    50 
   7  O4   C5   1.4434     0.0485    0.0015    0.0000    0.00017    51
   8  C5   H9   1.0869     0.0751    0.0038    0.0000    0.00142    
   9  C5   H10  1.0869     0.0751    0.0038    0.0000    0.00142    
  10  C5   H11  1.0835     0.0746    0.0038    0.0000    0.00133    
  11  C6   H12  1.0869     0.0751    0.0038    0.0000    0.00143    
  12  C6   H13  1.0869     0.0751    0.0038    0.0000    0.00143    
  13  C6   H14  1.0835     0.0746    0.0038    0.0000    0.00136    
  14  O1   C3   2.3903     0.0626    0.0028   -0.0037    0.00251    56
  15  O1   O4   2.5525     0.0958    0.0054   -0.0063    0.00452    58
  16  O1   C5   3.9958     0.1029    0.0069   -0.0208    0.01656   78
  17  O1   O7   2.2789     0.0507    0.0021   -0.0031    0.00212    56
  18  O1   O8   3.5202     0.0608    0.0036   -0.0084    0.00583    60 
  19  O1   H9   4.4937     0.1612    0.0073   -0.0269    0.02538   80
  20  O1   H10  4.4937     0.1612    0.0073   -0.0269    0.02538   80
  21  O1   H11  4.3910     0.1662    0.0110   -0.0313    0.02655   80
  22  O1   H12  2.0851     0.1010    0.0042   -0.0051    0.00574     
  23  O1   H13  2.0851     0.1010    0.0042   -0.0051    0.00574     
  24  O1   H14  2.0167     0.1018    0.0036   -0.0050    0.00647     
  25  C2   O4   2.3903     0.0626    0.0029   -0.0037    0.00242    56
  26  C2   C5   3.7091     0.0674    0.0021   -0.0121    0.01127    70
  27  C2   C6   2.3304     0.0633   -0.0009   -0.0016    0.00415    56
  28  C2   O8   2.4080     0.0603    0.0023   -0.0035    0.00272    56
  29  C2   H9   4.0440     0.1690    0.0020   -0.0087    0.01380   78
  30  C2   H10  4.0440     0.1690    0.0020   -0.0087    0.01380   78
  31  C2   H11  4.4067     0.1188    0.0064   -0.0373    0.03413   80
  32  C2   H12  2.6172     0.1900   -0.0002    0.0062    0.00778    
  33  C2   H13  2.6172     0.1900   -0.0002    0.0062    0.00778    
  34  C2   H14  3.2085     0.1008    0.0030   -0.0316    0.03178    60
  35  C3   C5   2.3304     0.0633   -0.0004   -0.0016    0.00370    56
  36  C3   C6   3.7091     0.0674    0.0020   -0.0121    0.01131   70
  37  C3   O7   2.4080     0.0603   -0.0007   -0.0035    0.00570    56
  38  C3   H9   2.6172     0.1900    0.0003    0.0062    0.00727     
  39  C3   H10  2.6172     0.1900    0.0003    0.0062    0.00727     
  40  C3   H11  3.2085     0.1017    0.0034   -0.0316    0.03138   60
  41  C3   H12  4.0440     0.1690    0.0017   -0.0087    0.01411   78
  42  C3   H13  4.0440     0.1690    0.0017   -0.0087    0.01411   78
  43  C3   H14  4.4067     0.1183    0.0065   -0.0373    0.03398   80
  44  O4   C6   3.9958     0.1029    0.0072   -0.0208    0.01632   78
  45  O4   O7   3.5202     0.0608    0.0021   -0.0084    0.00730   60
  46  O4   O8   2.2789     0.0507    0.0001   -0.0031    0.00412    56
  47  O4   H9   2.0851     0.1009    0.0041   -0.0051    0.00582     
  48  O4   H10  2.0851     0.1009    0.0041   -0.0051    0.00582     
  49  O4   H11  2.0167     0.1018    0.0034   -0.0050    0.00668     
  50  O4   H12  4.4937     0.1613    0.0074   -0.0269    0.02535   80
  51  O4   H13  4.4937     0.1613    0.0074   -0.0269    0.02535   80
  52  O4   H14  4.3910     0.1661    0.0113   -0.0313    0.02621   80
  53  C5   C6   5.4389     0.1099    0.0088   -0.0389    0.03229   
  54  C5   O7   4.7278     0.0739   -0.0005   -0.0157    0.01729   80 
  55  C5   O8   2.6484     0.0961   -0.0052    0.0019    0.00681    58 
  56  C5   H12  5.9114     0.1747    0.0080   -0.0452    0.04237   
  57  C5   H13  5.9114     0.1747    0.0080   -0.0452    0.04237   
  58  C5   H14  5.7957     0.1848    0.0148   -0.0522    0.04326   
  59  C6   O7   2.6484     0.0961   -0.0015    0.0019    0.00307    58 
  60  C6   O8   4.7278     0.0739    0.0019   -0.0157    0.01495   80 
  61  C6   H9   5.9114     0.1746    0.0082   -0.0452    0.04218   
  62  C6   H10  5.9114     0.1746    0.0082   -0.0452    0.04218   
  63  C6   H11  5.7957     0.1848    0.0147   -0.0522    0.04335   
  64  O7   O8   2.8201     0.0932    0.0000   -0.0054    0.00857    58 
  65  O7   H9   4.9413     0.2036   -0.0017   -0.0080    0.01812   80
  66  O7   H10  4.9413     0.2036   -0.0017   -0.0080    0.01812   80
  67  O7   H11  5.5246     0.1143    0.0048   -0.0485    0.04607   
  68  O7   H12  2.6287     0.3001   -0.0021    0.0175    0.01885   
  69  O7   H13  2.6287     0.3001   -0.0021    0.0175    0.01885   
  70  O7   H14  3.7031     0.1202    0.0026   -0.0420    0.04333   70
  71  O8   H9   2.6287     0.3001   -0.0059    0.0175    0.02267    
  72  O8   H10  2.6287     0.3001   -0.0059    0.0175    0.02267    
  73  O8   H11  3.7031     0.1217   -0.0010   -0.0420    0.04698   70
  74  O8   H12  4.9413     0.2036    0.0009   -0.0080    0.01555   80
  75  O8   H13  4.9413     0.2036    0.0009   -0.0080    0.01555   80
  76  O8   H14  5.5246     0.1135    0.0066   -0.0485    0.04420   
  77  H9   H10  1.7728     0.1205    0.0062   -0.0067    0.00866    
  78  H9   H11  1.7894     0.1203    0.0065   -0.0065    0.00808    
  79  H9   H12  6.4559     0.1967    0.0075   -0.0620    0.06050   
  80  H9   H13  6.2078     0.2640    0.0060   -0.0314    0.03668   
  81  H9   H14  6.3405     0.2329    0.0147   -0.0683    0.06211   
  82  H10  H11  1.7894     0.1203    0.0065   -0.0065    0.00808   
  83  H10  H12  6.2078     0.2640    0.0060   -0.0314    0.03668   
  84  H10  H13  6.4559     0.1967    0.0075   -0.0620    0.06050   
  85  H10  H14  6.3405     0.2328    0.0147   -0.0683    0.06211   
  86  H11  H12  6.3405     0.2331    0.0144   -0.0683    0.06239   
  87  H11  H13  6.3405     0.2331    0.0144   -0.0683    0.06240   
  88  H11  H14  5.9602     0.2566    0.0203   -0.0470    0.03778   
  89  H12  H13  1.7728     0.1205    0.0063   -0.0067    0.00855   
  90  H12  H14  1.7894     0.1203    0.0065   -0.0065    0.00810   
  91  H13  H14  1.7894     0.1203    0.0065   -0.0065    0.00810    
</AMPL0>



<AMPL60>
   1  O1   C2   1.3367     0.0440    0.0009    0.0000    0.00055
   2  O1   C6   1.4384     0.0485    0.0017    0.0000   -0.00007
   3  C2   C3   1.5218     0.0500    0.0009    0.0000    0.00071
   4  C2   O7   1.2068     0.0372    0.0006    0.0000    0.00058
   5  C3   O4   1.3368     0.0440    0.0014    0.0000    0.00002
   6  C3   O8   1.2068     0.0372    0.0005    0.0000    0.00062
   7  O4   C5   1.4384     0.0485    0.0015    0.0000    0.00017
   8  C5   H9   1.0862     0.0751    0.0038    0.0000    0.00142
   9  C5   H10  1.0862     0.0751    0.0038    0.0000    0.00142
  10  C5   H11  1.0828     0.0746    0.0038    0.0000    0.00134
  11  C6   H12  1.0862     0.0751    0.0038    0.0000    0.00143
  12  C6   H13  1.0861     0.0751    0.0038    0.0000    0.00143
  13  C6   H14  1.0828     0.0746    0.0038    0.0000    0.00135
  14  O1   C3   2.3562     0.0632    0.0029   -0.0036    0.00239
  15  O1   O4   2.7713     0.0819    0.0052   -0.0062    0.00346
  16  O1   C5   4.1275     0.0976    0.0060   -0.0188    0.01514
  17  O1   O7   2.2661     0.0505    0.0021   -0.0030    0.00208
  18  O1   O8   3.3131     0.0745    0.0040   -0.0080    0.00561
  19  O1   H9   4.7372     0.1490    0.0064   -0.0333    0.03155
  20  O1   H10  4.3469     0.2006    0.0058   -0.0088    0.01227
  21  O1   H11  4.6446     0.1595    0.0102   -0.0356    0.03087
  22  O1   H12  2.0805     0.1009    0.0042   -0.0052    0.00586
  23  O1   H13  2.0794     0.1008    0.0042   -0.0052    0.00584
  24  O1   H14  2.0171     0.1015    0.0037   -0.0052    0.00658
  25  C2   O4   2.3561     0.0632    0.0030   -0.0037    0.00240
  26  C2   C5   3.6786     0.0677    0.0022   -0.0121    0.01121
  27  C2   C6   2.3229     0.0631   -0.0010   -0.0016    0.00424
  28  C2   O8   2.4049     0.0600    0.0023   -0.0034    0.00260
  29  C2   H9   4.0042     0.1668    0.0020   -0.0078    0.01278
  30  C2   H10  4.0374     0.1665    0.0022   -0.0104    0.01500
  31  C2   H11  4.3721     0.1190    0.0066   -0.0368    0.03349
  32  C2   H12  2.6021     0.1883   -0.0004    0.0068    0.00714
  33  C2   H13  2.6200     0.1901   -0.0002    0.0054    0.00862
  34  C2   H14  3.2031     0.1017    0.0029   -0.0316    0.03191
  35  C3   C5   2.3231     0.0631   -0.0005   -0.0016    0.00378
  36  C3   C6   3.6786     0.0677    0.0022   -0.0121    0.01116
  37  C3   O7   2.4049     0.0600   -0.0007   -0.0034    0.00555
  38  C3   H9   2.6007     0.1882    0.0002    0.0070    0.00650
  39  C3   H10  2.6218     0.1903    0.0003    0.0053    0.00822
  40  C3   H11  3.2033     0.1010    0.0034   -0.0316    0.03138
  41  C3   H12  4.0050     0.1669    0.0017   -0.0079    0.01311
  42  C3   H13  4.0363     0.1664    0.0020   -0.0102    0.01513
  43  C3   H14  4.3722     0.1194    0.0068   -0.0368    0.03328
  44  O4   C6   4.1274     0.0976    0.0061   -0.0188    0.01503
  45  O4   O7   3.3130     0.0744    0.0018   -0.0080    0.00782
  46  O4   O8   2.2662     0.0505    0.0001   -0.0031    0.00410
  47  O4   H9   2.0805     0.1009    0.0042   -0.0052    0.00595
  48  O4   H10  2.0794     0.1008    0.0041   -0.0052    0.00592
  49  O4   H11  2.0172     0.1016    0.0035   -0.0052    0.00679
  50  O4   H12  4.7379     0.1488    0.0064   -0.0334    0.03163
  51  O4   H13  4.3466     0.2006    0.0055   -0.0087    0.01253
  52  O4   H14  4.6436     0.1599    0.0104   -0.0355    0.03056
  53  C5   C6   5.5249     0.1042    0.0074   -0.0356    0.03018
  54  C5   O7   4.5664     0.0869    0.0000   -0.0166    0.01822
  55  C5   O8   2.6430     0.0956   -0.0054    0.0019    0.00701
  56  C5   H12  6.0951     0.1529    0.0061   -0.0472    0.04501
  57  C5   H13  5.7838     0.2043    0.0072   -0.0322    0.03214
  58  C5   H14  5.9785     0.1773    0.0130   -0.0524    0.04468
  59  C6   O7   2.6427     0.0956   -0.0017    0.0019    0.00324
  60  C6   O8   4.5665     0.0869    0.0031   -0.0166    0.01520
  61  C6   H9   6.0944     0.1530    0.0061   -0.0472    0.04489
  62  C6   H10  5.7841     0.2044    0.0078   -0.0322    0.03165
  63  C6   H11  5.9791     0.1771    0.0128   -0.0525    0.04492
  64  O7   O8   2.9998     0.0910    0.0003   -0.0061    0.00857
  65  O7   H9   4.6677     0.1997   -0.0019    0.0010    0.00952
  66  O7   H10  5.0191     0.1850    0.0003   -0.0244    0.03099
  67  O7   H11  5.2758     0.1434    0.0050   -0.0446    0.04351
  68  O7   H12  2.6095     0.2973   -0.0024    0.0188    0.01744
  69  O7   H13  2.6427     0.3001   -0.0022    0.0161    0.02022
  70  O7   H14  3.6969     0.1220    0.0024   -0.0420    0.04366
  71  O8   H9   2.6071     0.2971   -0.0062    0.0191    0.02102
  72  O8   H10  2.6459     0.3003   -0.0060    0.0158    0.02425
  73  O8   H11  3.6971     0.1208   -0.0012   -0.0420    0.04715
  74  O8   H12  4.6685     0.2000    0.0017    0.0009    0.00597
  75  O8   H13  5.0176     0.1851    0.0028   -0.0243    0.02839
  76  O8   H14  5.2766     0.1436    0.0078   -0.0447    0.04078
  77  H9   H10  1.7715     0.1205    0.0062   -0.0066    0.00861
  78  H9   H11  1.7868     0.1203    0.0065   -0.0064    0.00804
  79  H9   H12  6.5616     0.2236    0.0037   -0.0487    0.05260
  80  H9   H13  6.2762     0.2444    0.0051   -0.0343    0.03869
  81  H9   H14  6.6852     0.1886    0.0125   -0.0813    0.07413
  82  H10  H11  1.7858     0.1204    0.0065   -0.0064    0.00801
  83  H10  H12  6.2772     0.2443    0.0056   -0.0344    0.03830
  84  H10  H13  6.2241     0.2306    0.0087   -0.0519    0.05168
  85  H10  H14  6.1427     0.2795    0.0133   -0.0399    0.03931
  86  H11  H12  6.6863     0.1879    0.0122   -0.0814    0.07445
  87  H11  H13  6.1430     0.2794    0.0125   -0.0399    0.04010
  88  H11  H14  6.3273     0.2535    0.0180   -0.0605    0.05260
  89  H12  H13  1.7715     0.1205    0.0063   -0.0066    0.00848
  90  H12  H14  1.7868     0.1203    0.0065   -0.0064    0.00804
  91  H13  H14  1.7859     0.1203    0.0065   -0.0063    0.00801
</AMPL60>




<AMPL90>
   1  O1   C2   1.3363     0.0438    0.0009    0.0000    0.00051  
   2  O1   C6   1.4390     0.0484    0.0017    0.0000   -0.00009  
   3  C2   C3   1.5187     0.0500    0.0009    0.0000    0.00075  
   4  C2   O7   1.2072     0.0372    0.0005    0.0000    0.00061  
   5  C3   O4   1.3362     0.0438    0.0013    0.0000    0.00011  
   6  C3   O8   1.2072     0.0372    0.0006    0.0000    0.00051  
   7  O4   C5   1.4390     0.0484    0.0015    0.0000    0.00014  
   8  C5   H9   1.0861     0.0751    0.0038    0.0000    0.00142  
   9  C5   H10  1.0861     0.0751    0.0038    0.0000    0.00142  
  10  C5   H11  1.0827     0.0746    0.0038    0.0000    0.00134  
  11  C6   H12  1.0861     0.0751    0.0038    0.0000    0.00143  
  12  C6   H13  1.0861     0.0751    0.0038    0.0000    0.00143  
  13  C6   H14  1.0827     0.0746    0.0038    0.0000    0.00135  
  14  O1   C3   2.3475     0.0626    0.0030   -0.0038    0.00241  
  15  O1   O4   3.0251     0.0762    0.0051   -0.0069    0.00378  
  16  O1   C5   4.3114     0.0955    0.0049   -0.0172    0.01449  
  17  O1   O7   2.2669     0.0505    0.0020   -0.0031    0.00219  
  18  O1   O8   3.1134     0.0845    0.0046   -0.0074    0.00509  
  19  O1   H9   4.8737     0.1704    0.0051   -0.0306    0.03148  
  20  O1   H10  4.4228     0.2059    0.0040    0.0000    0.00555  
  21  O1   H11  4.9337     0.1552    0.0093   -0.0403    0.03592  
  22  O1   H12  2.0800     0.1009    0.0042   -0.0052    0.00581  
  23  O1   H13  2.0805     0.1008    0.0042   -0.0052    0.00582  
  24  O1   H14  2.0174     0.1015    0.0037   -0.0051    0.00647  
  25  C2   O4   2.3475     0.0626    0.0030   -0.0037    0.00240  
  26  C2   C5   3.6728     0.0675    0.0021   -0.0124    0.01151  
  27  C2   C6   2.3245     0.0631   -0.0010   -0.0016    0.00426  
  28  C2   O8   2.4061     0.0606    0.0024   -0.0034    0.00254  
  29  C2   H9   4.0052     0.1677    0.0019   -0.0083    0.01347  
  30  C2   H10  4.0285     0.1660    0.0020   -0.0100    0.01492  
  31  C2   H11  4.3638     0.1186    0.0066   -0.0373    0.03390  
  32  C2   H12  2.6118     0.1900   -0.0003    0.0064    0.00771  
  33  C2   H13  2.6142     0.1903   -0.0003    0.0062    0.00793  
  34  C2   H14  3.2039     0.1014    0.0029   -0.0319    0.03219  
  35  C3   C5   2.3245     0.0631   -0.0008   -0.0016    0.00409  
  36  C3   C6   3.6729     0.0675    0.0023   -0.0124    0.01140  
  37  C3   O7   2.4060     0.0606   -0.0007   -0.0035    0.00573  
  38  C3   H9   2.6123     0.1900   -0.0001    0.0063    0.00756  
  39  C3   H10  2.6135     0.1903   -0.0001    0.0063    0.00761  
  40  C3   H11  3.2039     0.1010    0.0031   -0.0320    0.03203  
  41  C3   H12  4.0047     0.1678    0.0018   -0.0083    0.01356  
  42  C3   H13  4.0291     0.1661    0.0019   -0.0102    0.01510  
  43  C3   H14  4.3638     0.1192    0.0069   -0.0373    0.03363  
  44  O4   C6   4.3117     0.0957    0.0049   -0.0172    0.01446  
  45  O4   O7   3.1137     0.0845    0.0013   -0.0074    0.00838  
  46  O4   O8   2.2669     0.0505    0.0000   -0.0031    0.00424  
  47  O4   H9   2.0799     0.1009    0.0042   -0.0052    0.00593  
  48  O4   H10  2.0806     0.1008    0.0042   -0.0052    0.00589  
  49  O4   H11  2.0173     0.1016    0.0034   -0.0051    0.00680  
  50  O4   H12  4.8733     0.1705    0.0050   -0.0305    0.03151  
  51  O4   H13  4.4234     0.2062    0.0037   -0.0001    0.00599  
  52  O4   H14  4.9343     0.1556    0.0095   -0.0403    0.03570  
  53  C5   C6   5.6716     0.1032    0.0056   -0.0328    0.02907  
  54  C5   O7   4.4159     0.0955    0.0003   -0.0180    0.01974  
  55  C5   O8   2.6464     0.0957   -0.0061    0.0018    0.00768  
  56  C5   H12  6.2047     0.1622    0.0042   -0.0433    0.04338  
  57  C5   H13  5.8477     0.2090    0.0055   -0.0248    0.02682  
  58  C5   H14  6.2189     0.1743    0.0109   -0.0540    0.04795  
  59  C6   O7   2.6465     0.0957   -0.0018    0.0018    0.00346  
  60  C6   O8   4.4156     0.0957    0.0044   -0.0180    0.01569  
  61  C6   H9   6.2051     0.1622    0.0043   -0.0434    0.04333  
  62  C6   H10  5.8473     0.2089    0.0060   -0.0248    0.02625  
  63  C6   H11  6.2187     0.1741    0.0106   -0.0540    0.04822  
  64  O7   O8   3.1678     0.0875    0.0006   -0.0073    0.00905  
  65  O7   H9   4.5496     0.2021   -0.0014   -0.0015    0.01184  
  66  O7   H10  4.9524     0.1696    0.0009   -0.0304    0.03524  
  67  O7   H11  5.0431     0.1584    0.0051   -0.0417    0.04162  
  68  O7   H12  2.6300     0.3012   -0.0025    0.0177    0.01921  
  69  O7   H13  2.6316     0.3015   -0.0024    0.0176    0.01934  
  70  O7   H14  3.7003     0.1216    0.0023   -0.0428    0.04448  
  71  O8   H9   2.6312     0.3013   -0.0068    0.0176    0.02370  
  72  O8   H10  2.6301     0.3014   -0.0068    0.0178    0.02356  
  73  O8   H11  3.7002     0.1213   -0.0018   -0.0428    0.04852  
  74  O8   H12  4.5490     0.2027    0.0033   -0.0015    0.00721  
  75  O8   H13  4.9528     0.1696    0.0043   -0.0305    0.03201  
  76  O8   H14  5.0423     0.1590    0.0091   -0.0417    0.03759  
  77  H9   H10  1.7720     0.1205    0.0062   -0.0066    0.00867  
  78  H9   H11  1.7861     0.1204    0.0065   -0.0064    0.00798  
  79  H9   H12  6.5880     0.2433    0.0014   -0.0364    0.04393  
  80  H9   H13  6.3862     0.2318    0.0040   -0.0361    0.04056  
  81  H9   H14  6.8629     0.2019    0.0102   -0.0795    0.07516  
  82  H10  H11  1.7862     0.1204    0.0065   -0.0064    0.00801  
  83  H10  H12  6.3853     0.2317    0.0044   -0.0360    0.04005  
  84  H10  H13  6.1886     0.2596    0.0071   -0.0383    0.04207  
  85  H10  H14  6.2502     0.2786    0.0109   -0.0303    0.03188  
  86  H11  H12  6.8623     0.2020    0.0098   -0.0794    0.07550  
  87  H11  H13  6.2504     0.2780    0.0100   -0.0304    0.03268  
  88  H11  H14  6.7281     0.2479    0.0156   -0.0735    0.06696  
  89  H12  H13  1.7720     0.1205    0.0063   -0.0067    0.00855  
  90  H12  H14  1.7861     0.1203    0.0065   -0.0064    0.00802  
  91  H13  H14  1.7861     0.1203    0.0065   -0.0064    0.00804  
</AMPL90>





<AMPL140>
   1  O1   C2   1.3342     0.0438    0.0009    0.0000    0.00051  
   2  O1   C6   1.4372     0.0485    0.0017    0.0000   -0.00009  
   3  C2   C3   1.5251     0.0500    0.0009    0.0000    0.00078  
   4  C2   O7   1.2079     0.0372    0.0005    0.0000    0.00061  
   5  C3   O4   1.3342     0.0438    0.0013    0.0000    0.00010  
   6  C3   O8   1.2079     0.0372    0.0006    0.0000    0.00051  
   7  O4   C5   1.4372     0.0485    0.0015    0.0000    0.00015  
   8  C5   H9   1.0862     0.0751    0.0038    0.0000    0.00142  
   9  C5   H10  1.0864     0.0751    0.0038    0.0000    0.00142  
  10  C5   H11  1.0827     0.0746    0.0038    0.0000    0.00134  
  11  C6   H12  1.0862     0.0751    0.0038    0.0000    0.00143  
  12  C6   H13  1.0864     0.0751    0.0038    0.0000    0.00143  
  13  C6   H14  1.0827     0.0746    0.0038    0.0000    0.00135  
  14  O1   C3   2.3434     0.0627    0.0030   -0.0038    0.00243  
  15  O1   O4   3.3883     0.0657    0.0046   -0.0079    0.00462  
  16  O1   C5   4.5815     0.0825    0.0030   -0.0144    0.01295  
  17  O1   O7   2.2650     0.0505    0.0021   -0.0031    0.00212  
  18  O1   O8   2.7841     0.0945    0.0053   -0.0056    0.00349  
  19  O1   H9   4.9549     0.2035    0.0027   -0.0175    0.02318  
  20  O1   H10  4.6613     0.2048    0.0017    0.0041    0.00317  
  21  O1   H11  5.3593     0.1276    0.0075   -0.0464    0.04192  
  22  O1   H12  2.0784     0.1009    0.0042   -0.0051    0.00575  
  23  O1   H13  2.0805     0.1007    0.0043   -0.0052    0.00578  
  24  O1   H14  2.0160     0.1015    0.0037   -0.0051    0.00651  
  25  C2   O4   2.3434     0.0627    0.0029   -0.0038    0.00249  
  26  C2   C5   3.6690     0.0675    0.0021   -0.0125    0.01163  
  27  C2   C6   2.3187     0.0631   -0.0009   -0.0016    0.00422  
  28  C2   O8   2.4194     0.0602    0.0024   -0.0034    0.00255  
  29  C2   H9   4.0098     0.1678    0.0020   -0.0090    0.01401  
  30  C2   H10  4.0205     0.1654    0.0019   -0.0097    0.01455  
  31  C2   H11  4.3584     0.1192    0.0065   -0.0374    0.03409  
  32  C2   H12  2.6144     0.1908   -0.0002    0.0058    0.00832  
  33  C2   H13  2.6005     0.1895   -0.0003    0.0070    0.00710  
  34  C2   H14  3.1992     0.1018    0.0030   -0.0321    0.03234  
  35  C3   C5   2.3187     0.0631   -0.0008   -0.0016    0.00404  
  36  C3   C6   3.6690     0.0675    0.0023   -0.0125    0.01145  
  37  C3   O7   2.4194     0.0602   -0.0008   -0.0035    0.00579  
  38  C3   H9   2.6150     0.1909    0.0000    0.0058    0.00812  
  39  C3   H10  2.5999     0.1894   -0.0001    0.0071    0.00680  
  40  C3   H11  3.1992     0.1010    0.0032   -0.0321    0.03210  
  41  C3   H12  4.0096     0.1678    0.0019   -0.0090    0.01408  
  42  C3   H13  4.0208     0.1654    0.0019   -0.0097    0.01463  
  43  C3   H14  4.3584     0.1196    0.0069   -0.0374    0.03376  
  44  O4   C6   4.5814     0.0826    0.0028   -0.0144    0.01308  
  45  O4   O7   2.7841     0.0945    0.0002   -0.0056    0.00857  
  46  O4   O8   2.2650     0.0505    0.0000   -0.0031    0.00423  
  47  O4   H9   2.0784     0.1009    0.0042   -0.0051    0.00582  
  48  O4   H10  2.0806     0.1008    0.0042   -0.0052    0.00585  
  49  O4   H11  2.0160     0.1016    0.0034   -0.0051    0.00680  
  50  O4   H12  4.9543     0.2035    0.0023   -0.0175    0.02355  
  51  O4   H13  4.6616     0.2051    0.0011    0.0041    0.00382  
  52  O4   H14  5.3595     0.1281    0.0077   -0.0464    0.04181  
  53  C5   C6   5.8847     0.0855    0.0027   -0.0280    0.02659  
  54  C5   O7   4.1807     0.1018    0.0009   -0.0202    0.02173  
  55  C5   O8   2.6386     0.0958   -0.0060    0.0019    0.00758  
  56  C5   H12  6.2641     0.1873    0.0016   -0.0315    0.03555  
  57  C5   H13  6.0387     0.2014    0.0022   -0.0192    0.02370  
  58  C5   H14  6.5726     0.1429    0.0073   -0.0552    0.05108  
  59  C6   O7   2.6386     0.0958   -0.0016    0.0018    0.00325  
  60  C6   O8   4.1807     0.1019    0.0065   -0.0202    0.01625  
  61  C6   H9   6.2646     0.1873    0.0019   -0.0316    0.03525  
  62  C6   H10  6.0385     0.2011    0.0028   -0.0192    0.02307  
  63  C6   H11  6.5723     0.1425    0.0068   -0.0552    0.05149  
  64  O7   O8   3.4308     0.0685    0.0010   -0.0091    0.00953  
  65  O7   H9   4.4817     0.1925    0.0005   -0.0146    0.02236  
  66  O7   H10  4.7605     0.1489    0.0020   -0.0335    0.03622  
  67  O7   H11  4.6643     0.1677    0.0051   -0.0351    0.03599  
  68  O7   H12  2.6376     0.3029   -0.0021    0.0164    0.02055  
  69  O7   H13  2.6057     0.3005   -0.0023    0.0192    0.01773  
  70  O7   H14  3.6931     0.1224    0.0025   -0.0429    0.04448  
  71  O8   H9   2.6389     0.3030   -0.0066    0.0163    0.02510  
  72  O8   H10  2.6044     0.3003   -0.0068    0.0193    0.02211  
  73  O8   H11  3.6931     0.1210   -0.0017   -0.0429    0.04850  
  74  O8   H12  4.4819     0.1925    0.0060   -0.0147    0.01694  
  75  O8   H13  4.7606     0.1487    0.0064   -0.0336    0.03178  
  76  O8   H14  4.6640     0.1679    0.0112   -0.0351    0.02996  
  77  H9   H10  1.7710     0.1206    0.0062   -0.0066    0.00864  
  78  H9   H11  1.7859     0.1204    0.0065   -0.0064    0.00802  
  79  H9   H12  6.4902     0.2639   -0.0005   -0.0144    0.02555  
  80  H9   H13  6.5473     0.2367    0.0023   -0.0397    0.04601  
  81  H9   H14  6.9667     0.2343    0.0066   -0.0630    0.06431  
  82  H10  H11  1.7869     0.1204    0.0065   -0.0064    0.00807  
  83  H10  H12  6.5466     0.2366    0.0026   -0.0397    0.04569  
  84  H10  H13  6.2497     0.2684    0.0030   -0.0174    0.02588  
  85  H10  H14  6.5739     0.2558    0.0067   -0.0295    0.03274  
  86  H11  H12  6.9661     0.2340    0.0058   -0.0630    0.06502  
  87  H11  H13  6.5740     0.2560    0.0055   -0.0294    0.03387  
  88  H11  H14  7.3154     0.1838    0.0114   -0.0904    0.08355  
  89  H12  H13  1.7710     0.1205    0.0063   -0.0066    0.00850  
  90  H12  H14  1.7859     0.1204    0.0064   -0.0064    0.00803  
  91  H13  H14  1.7869     0.1203    0.0065   -0.0064    0.00809  
</AMPL140>




<AMPL180>
   1  O1   C2   1.3417     0.0438    0.0009    0.0000    0.00051
   2  O1   C6   1.4425     0.0485    0.0017    0.0000   -0.00009
   3  C2   C3   1.5314     0.0500    0.0008    0.0000    0.00080
   4  C2   O7   1.2177     0.0372    0.0005    0.0000    0.00061
   5  C3   O4   1.3417     0.0438    0.0013    0.0000    0.00010
   6  C3   O8   1.2177     0.0372    0.0006    0.0000    0.00051
   7  O4   C5   1.4425     0.0485    0.0015    0.0000    0.00015
   8  C5   H9   1.0870     0.0752    0.0038    0.0000    0.00142
   9  C5   H10  1.0870     0.0752    0.0038    0.0000    0.00142
  10  C5   H11  1.0834     0.0746    0.0038    0.0000    0.00134
  11  C6   H12  1.0870     0.0751    0.0038    0.0000    0.00143
  12  C6   H13  1.0870     0.0751    0.0038    0.0000    0.00143
  13  C6   H14  1.0834     0.0746    0.0038    0.0000    0.00135
  14  O1   C3   2.3494     0.0628    0.0030   -0.0038    0.00244
  15  O1   O4   3.5064     0.0620    0.0044   -0.0083    0.00490
  16  O1   C5   4.6765     0.0776    0.0025   -0.0136    0.01240
  17  O1   O7   2.2792     0.0506    0.0021   -0.0031    0.00209
  18  O1   O8   2.6855     0.0959    0.0056   -0.0049    0.00266
  19  O1   H9   4.8686     0.2103    0.0015   -0.0042    0.01174
  20  O1   H10  4.8686     0.2103    0.0015   -0.0042    0.01174
  21  O1   H11  5.4990     0.1135    0.0070   -0.0482    0.04349
  22  O1   H12  2.0843     0.1009    0.0042   -0.0050    0.00569
  23  O1   H13  2.0843     0.1009    0.0042   -0.0050    0.00569
  24  O1   H14  2.0158     0.1018    0.0037   -0.0049    0.00642
  25  C2   O4   2.3494     0.0628    0.0029   -0.0038    0.00257
  26  C2   C5   3.6812     0.0676    0.0021   -0.0125    0.01172
  27  C2   C6   2.3290     0.0632   -0.0009   -0.0016    0.00421
  28  C2   O8   2.4390     0.0600    0.0024   -0.0034    0.00256
  29  C2   H9   4.0282     0.1664    0.0019   -0.0095    0.01440
  30  C2   H10  4.0282     0.1664    0.0019   -0.0095    0.01440
  31  C2   H11  4.3640     0.1197    0.0065   -0.0372    0.03407
  32  C2   H12  2.6166     0.1905   -0.0003    0.0064    0.00769
  33  C2   H13  2.6166     0.1905   -0.0003    0.0064    0.00769
  34  C2   H14  3.2066     0.1018    0.0030   -0.0320    0.03230
  35  C3   C5   2.3290     0.0632   -0.0007   -0.0016    0.00402
  36  C3   C6   3.6812     0.0675    0.0023   -0.0125    0.01148
  37  C3   O7   2.4390     0.0600   -0.0009   -0.0034    0.00582
  38  C3   H9   2.6166     0.1906    0.0000    0.0064    0.00744
  39  C3   H10  2.6166     0.1906    0.0000    0.0064    0.00744
  40  C3   H11  3.2066     0.1009    0.0032   -0.0320    0.03204
  41  C3   H12  4.0282     0.1664    0.0019   -0.0095    0.01443
  42  C3   H13  4.0282     0.1664    0.0019   -0.0095    0.01443
  43  C3   H14  4.3640     0.1200    0.0069   -0.0372    0.03366
  44  O4   C6   4.6765     0.0776    0.0022   -0.0136    0.01264
  45  O4   O7   2.6855     0.0959   -0.0003   -0.0049    0.00859
  46  O4   O8   2.2792     0.0506    0.0000   -0.0031    0.00426
  47  O4   H9   2.0843     0.1009    0.0042   -0.0050    0.00576
  48  O4   H10  2.0843     0.1009    0.0042   -0.0050    0.00576
  49  O4   H11  2.0158     0.1018    0.0034   -0.0049    0.00671
  50  O4   H12  4.8686     0.2103    0.0009   -0.0042    0.01240
  51  O4   H13  4.8686     0.2103    0.0009   -0.0042    0.01240
  52  O4   H14  5.4990     0.1142    0.0071   -0.0482    0.04342
  53  C5   C6   5.9671     0.0790    0.0018   -0.0266    0.02579
  54  C5   O7   4.1276     0.1020    0.0011   -0.0211    0.02254
  55  C5   O8   2.6505     0.0962   -0.0059    0.0019    0.00754
  56  C5   H12  6.2066     0.1979    0.0010   -0.0229    0.02814
  57  C5   H13  6.2066     0.1979    0.0010   -0.0229    0.02814
  58  C5   H14  6.6921     0.1294    0.0062   -0.0553    0.05166
  59  C6   O7   2.6505     0.0962   -0.0015    0.0019    0.00312
  60  C6   O8   4.1276     0.1019    0.0072   -0.0211    0.01640
  61  C6   H9   6.2066     0.1978    0.0016   -0.0229    0.02760
  62  C6   H10  6.2066     0.1978    0.0016   -0.0229    0.02760
  63  C6   H11  6.6921     0.1290    0.0056   -0.0553    0.05218
  64  O7   O8   3.5381     0.0588    0.0010   -0.0097    0.00961
  65  O7   H9   4.6083     0.1654    0.0017   -0.0274    0.03161
  66  O7   H10  4.6083     0.1654    0.0017   -0.0274    0.03161
  67  O7   H11  4.5484     0.1660    0.0049   -0.0321    0.03326
  68  O7   H12  2.6313     0.3026   -0.0021    0.0178    0.01908
  69  O7   H13  2.6313     0.3026   -0.0021    0.0178    0.01908
  70  O7   H14  3.7049     0.1219    0.0026   -0.0428    0.04429
  71  O8   H9   2.6313     0.3025   -0.0067    0.0178    0.02364
  72  O8   H10  2.6313     0.3025   -0.0067    0.0178    0.02364
  73  O8   H11  3.7049     0.1204   -0.0016   -0.0428    0.04838
  74  O8   H12  4.6083     0.1652    0.0071   -0.0274    0.02624
  75  O8   H13  4.6083     0.1652    0.0071   -0.0274    0.02624
  76  O8   H14  4.5484     0.1659    0.0119   -0.0321    0.02629
  77  H9   H10  1.7728     0.1205    0.0062   -0.0067    0.00871
  78  H9   H11  1.7894     0.1203    0.0065   -0.0065    0.00808
  79  H9   H12  6.3764     0.2679    0.0004   -0.0087    0.01959
  80  H9   H13  6.6183     0.2414    0.0021   -0.0420    0.04878
  81  H9   H14  6.8450     0.2491    0.0055   -0.0434    0.04703
  82  H10  H11  1.7894     0.1203    0.0065   -0.0065    0.00808
  83  H10  H12  6.6183     0.2415    0.0021   -0.0420    0.04878
  84  H10  H13  6.3764     0.2679    0.0004   -0.0087    0.01959
  85  H10  H14  6.8450     0.2491    0.0055   -0.0434    0.04703
  86  H11  H12  6.8450     0.2490    0.0043   -0.0434    0.04816
  87  H11  H13  6.8450     0.2490    0.0043   -0.0434    0.04816
  88  H11  H14  7.5040     0.1487    0.0102   -0.0952    0.08798
  89  H12  H13  1.7728     0.1205    0.0063   -0.0067    0.00856
  90  H12  H14  1.7894     0.1203    0.0065   -0.0065    0.00809
  91  H13  H14  1.7894     0.1203    0.0065   -0.0065    0.00809
</AMPL180> 


;----------------------------------------------------
; Warning! This is simulated data with random errors! 
;----------------------------------------------------
<INT>                                                                 
INT1
   7.800000      0.6046476    
   8.000000      0.5926858    
   8.200000      0.5879995    
   8.400000      0.5848497    
   8.600000      0.5819924    
   8.800000      0.5784110    
   9.000000      0.5732494    
   9.200000      0.5683834    
   9.400000      0.5616248    
   9.600000      0.5525605    
   9.800000      0.5438660    
   10.00000      0.5359079    
   10.20000      0.5310015    
   10.40000      0.5292840    
   10.60000      0.5298897    
   10.80000      0.5322308    
   11.00000      0.5327602    
   11.20000      0.5309894    
   11.40000      0.5268974    
   11.60000      0.5209038    
   11.80000      0.5137435    
   12.00000      0.5058474    
   12.20000      0.4978275    
   12.40000      0.4883398    
   12.60000      0.4792966    
   12.80000      0.4722164    
   13.00000      0.4680454    
   13.20000      0.4677358    
   13.40000      0.4694917    
   13.60000      0.4725484    
   13.80000      0.4752129    
   14.00000      0.4747410    
   14.20000      0.4713744    
   14.40000      0.4657229    
   14.60000      0.4583144    
   14.80000      0.4510101    
   15.00000      0.4440877    
   15.20000      0.4391173    
   15.40000      0.4359870    
   15.60000      0.4341071    
   15.80000      0.4342700    
   16.00000      0.4354507    
   16.20000      0.4376968    
   16.40000      0.4397452    
   16.60000      0.4414617    
   16.80000      0.4423231    
   17.00000      0.4417481    
   17.20000      0.4395013    
   17.40000      0.4361650    
   17.60000      0.4324378    
   17.80000      0.4294019    
   18.00000      0.4271754    
   18.20000      0.4263174    
   18.40000      0.4267219    
   18.60000      0.4280430    
   18.80000      0.4291449    
   19.00000      0.4304126    
   19.20000      0.4302447    
   19.40000      0.4297411    
   19.60000      0.4287309    
   19.80000      0.4273278    
   20.00000      0.4264701    
   20.20000      0.4258656    
   20.40000      0.4257885    
   20.60000      0.4261291    
   20.80000      0.4266997    
   21.00000      0.4273871    
   21.20000      0.4286400    
   21.40000      0.4303274    
   21.60000      0.4322232    
   21.80000      0.4345207    
   22.00000      0.4362615    
   22.20000      0.4375275    
   22.40000      0.4380068    
   22.60000      0.4377027    
   22.80000      0.4376678    
   23.00000      0.4371429    
   23.20000      0.4370208    
   23.40000      0.4373980    
   23.60000      0.4373356    
   23.80000      0.4383324    
   24.00000      0.4391978    
   24.20000      0.4400057    
   24.40000      0.4411856    
   24.60000      0.4410118    
   24.80000      0.4415484    
   25.00000      0.4425893    
   25.20000      0.4433566    
   25.40000      0.4443479    
   25.60000      0.4459922    
   25.80000      0.4470193    
   26.00000      0.4486252    
   26.20000      0.4502594    
   26.40000      0.4518116    
   26.60000      0.4536626    
   26.80000      0.4555410    
   27.00000      0.4567235    
   27.20000      0.4581524    
   27.40000      0.4592617    
   27.60000      0.4605938    
   27.80000      0.4609973    
   28.00000      0.4623233    
   28.20000      0.4621707    
   28.40000      0.4626513    
   28.60000      0.4635476    
   28.80000      0.4641569    
   29.00000      0.4653372    
   29.20000      0.4668760    
   29.40000      0.4690101    
   29.60000      0.4711717    
   29.80000      0.4721670    
   30.00000      0.4738648    
   30.20000      0.4747938    
   30.40000      0.4772807    
   30.60000      0.4787546    
   30.80000      0.4805672    
   31.00000      0.4822868    
   31.20000      0.4839483    
   31.40000      0.4856219    
   31.60000      0.4873386    
   31.80000      0.4893141    
   32.00000      0.4910162    
   32.20000      0.4933411    
   32.40000      0.4952050    
   32.60000      0.4976777    
   32.80000      0.5000314    
   33.00000      0.5029499    
INT1 VarSc=100
   10.40000      0.5167251    
   10.60000      0.5175691    
   10.80000      0.5186621    
   11.00000      0.5197104    
   11.20000      0.5179036    
   11.40000      0.5130153    
   11.60000      0.5074153    
   11.80000      0.5006929    
   12.00000      0.4921711    
   12.20000      0.4833103    
   12.40000      0.4727309    
   12.60000      0.4630958    
   12.80000      0.4559586    
   13.00000      0.4514889    
   13.20000      0.4502348    
   13.40000      0.4522225    
   13.60000      0.4556251    
   13.80000      0.4582065    
   14.00000      0.4581458    
   14.20000      0.4549600    
   14.40000      0.4488934    
   14.60000      0.4423051    
   14.80000      0.4353158    
   15.00000      0.4296554    
   15.20000      0.4236326    
   15.40000      0.4210221    
   15.60000      0.4184853    
   15.80000      0.4183796    
   16.00000      0.4193804    
   16.20000      0.4213872    
   16.40000      0.4239321    
   16.60000      0.4255819    
   16.80000      0.4265709    
   17.00000      0.4256734    
   17.20000      0.4239579    
   17.40000      0.4207895    
   17.60000      0.4171403    
   17.80000      0.4145520    
   18.00000      0.4119975    
   18.20000      0.4110764    
   18.40000      0.4111200    
   18.60000      0.4129178    
   18.80000      0.4142835    
   19.00000      0.4156206    
   19.20000      0.4158853    
   19.40000      0.4153510    
   19.60000      0.4146763    
   19.80000      0.4138715    
   20.00000      0.4127587    
   20.20000      0.4124216    
   20.40000      0.4126411    
   20.60000      0.4130077    
   20.80000      0.4134785    
   21.00000      0.4147815    
   21.20000      0.4157499    
   21.40000      0.4181236    
   21.60000      0.4202674    
   21.80000      0.4221356    
   22.00000      0.4245977    
   22.20000      0.4260490    
   22.40000      0.4270141    
   22.60000      0.4275500    
   22.80000      0.4273991    
   23.00000      0.4274683    
   23.20000      0.4276083    
   23.40000      0.4277959    
   23.60000      0.4285519    
   23.80000      0.4297683    
   24.00000      0.4311721    
   24.20000      0.4325319    
   24.40000      0.4340294    
   24.60000      0.4350537    
   24.80000      0.4361840    
   25.00000      0.4377085    
   25.20000      0.4391260    
   25.40000      0.4407794    
   25.60000      0.4427676    
   25.80000      0.4446629    
   26.00000      0.4467436    
   26.20000      0.4487859    
   26.40000      0.4515586    
   26.60000      0.4541344    
   26.80000      0.4561524    
   27.00000      0.4590119    
   27.20000      0.4609013    
   27.40000      0.4631978    
   27.60000      0.4650088    
   27.80000      0.4666451    
   28.00000      0.4676727    
   28.20000      0.4689155    
   28.40000      0.4702164    
   28.60000      0.4715611    
   28.80000      0.4730841    
   29.00000      0.4749424    
   29.20000      0.4770158    
   29.40000      0.4793222    
   29.60000      0.4819989    
   29.80000      0.4840204    
   30.00000      0.4866899    
   30.20000      0.4884872    
   30.40000      0.4913437    
   30.60000      0.4934635    
   30.80000      0.4961945    
   31.00000      0.4984905    
   31.20000      0.5008308    
   31.40000      0.5036880    
   31.60000      0.5057694    
   31.80000      0.5086300    
   32.00000      0.5113229    
INT1
   7.800000      0.6251853    
   8.000000      0.6097973    
   8.200000      0.6023650    
   8.400000      0.5993199    
   8.600000      0.5958889    
   8.800000      0.5934311    
   9.000000      0.5884248    
   9.200000      0.5838438    
   9.400000      0.5767348    
   9.600000      0.5682196    
   9.800000      0.5589497    
   10.00000      0.5494767    
   10.20000      0.5429007    
   10.40000      0.5416570    
   10.60000      0.5422300    
   10.80000      0.5441613    
   11.00000      0.5454133    
   11.20000      0.5428185    
   11.40000      0.5389230    
   11.60000      0.5342491    
   11.80000      0.5274913    
   12.00000      0.5204210    
   12.20000      0.5128214    
   12.40000      0.5049527    
   12.60000      0.4969606    
   12.80000      0.4907379    
   13.00000      0.4865951    
   13.20000      0.4865059    
   13.40000      0.4890297    
   13.60000      0.4929081    
   13.80000      0.4955034    
   14.00000      0.4959525    
   14.20000      0.4929103    
   14.40000      0.4872277    
   14.60000      0.4799973    
   14.80000      0.4725951    
   15.00000      0.4658074    
   15.20000      0.4601731    
   15.40000      0.4565154    
   15.60000      0.4542839    
   15.80000      0.4545492    
   16.00000      0.4558657    
   16.20000      0.4588734    
   16.40000      0.4612430    
   16.60000      0.4637804    
   16.80000      0.4636585    
   17.00000      0.4634084    
   17.20000      0.4602790    
   17.40000      0.4568660    
   17.60000      0.4533846    
   17.80000      0.4495500    
   18.00000      0.4479205    
   18.20000      0.4465182    
   18.40000      0.4471114    
   18.60000      0.4487270    
   18.80000      0.4501389    
   19.00000      0.4519925    
   19.20000      0.4524861    
   19.40000      0.4520659    
   19.60000      0.4507386    
   19.80000      0.4503815    
   20.00000      0.4490580    
   20.20000      0.4484436    
   20.40000      0.4487034    
   20.60000      0.4486931    
   20.80000      0.4498672    
   21.00000      0.4506412    
   21.20000      0.4521465    
   21.40000      0.4545066    
   21.60000      0.4562326    
   21.80000      0.4589715    
   22.00000      0.4609084    
   22.20000      0.4625269    
   22.40000      0.4630054    
   22.60000      0.4634072    
   22.80000      0.4627569    
   23.00000      0.4626259    
   23.20000      0.4621002    
   23.40000      0.4627016    
   23.60000      0.4635257    
   23.80000      0.4642671    
   24.00000      0.4656215    
   24.20000      0.4668572    
   24.40000      0.4682507    
   24.60000      0.4692290    
   24.80000      0.4700021    
   25.00000      0.4713982    
   25.20000      0.4727838    
   25.40000      0.4745335    
   25.60000      0.4760173    
   25.80000      0.4786079    
   26.00000      0.4808350    
   26.20000      0.4824436    
   26.40000      0.4850773    
   26.60000      0.4871245    
   26.80000      0.4897830    
   27.00000      0.4918976    
   27.20000      0.4940929    
   27.40000      0.4952528    
   27.60000      0.4970763    
   27.80000      0.4980008    
   28.00000      0.4991530    
   28.20000      0.4994674    
   28.40000      0.5006621    
   28.60000      0.5010789    
   28.80000      0.5026974    
   29.00000      0.5042883    
   29.20000      0.5060539    
   29.40000      0.5082825    
   29.60000      0.5107360    
   29.80000      0.5124182    
   30.00000      0.5139973    
   30.20000      0.5158337    
   30.40000      0.5176841    
   30.60000      0.5203944    
   30.80000      0.5224314    
   31.00000      0.5246490    
   31.20000      0.5263988    
   31.40000      0.5281554    
   31.60000      0.5300444    
   31.80000      0.5324603    
   32.00000      0.5343786    
   32.20000      0.5378773    
   32.40000      0.5398381    
   32.60000      0.5425459    
   32.80000      0.5464921    
   33.00000      0.5497454    
INT2 VarSc=101
   4.000000      0.4125274    
   4.200000      0.4017357    
   4.400000      0.4112621    
   4.600000      0.4308694    
   4.800000      0.4612789    
   5.000000      0.4987986    
   5.200000      0.5322433    
   5.400000      0.5671620    
   5.600000      0.5953126    
   5.800000      0.6096817    
   6.000000      0.6066387    
   6.200000      0.5910553    
   6.400000      0.5671828    
   6.600000      0.5405580    
   6.800000      0.5193889    
   7.000000      0.5005807    
   7.200000      0.4834064    
   7.400000      0.4684121    
   7.600000      0.4575954    
   7.800000      0.4511700    
   8.000000      0.4488152    
   8.200000      0.4498970    
   8.400000      0.4539734    
   8.600000      0.4569249    
   8.800000      0.4594244    
   9.000000      0.4602292    
   9.200000      0.4598759    
   9.400000      0.4574335    
   9.600000      0.4543215    
   9.800000      0.4501323    
   10.00000      0.4457150    
   10.20000      0.4437493    
   10.40000      0.4453079    
   10.60000      0.4497255    
   10.80000      0.4555870    
   11.00000      0.4603066    
   11.20000      0.4623068    
   11.40000      0.4612424    
   11.60000      0.4582344    
   11.80000      0.4542606    
   12.00000      0.4493433    
   12.20000      0.4443070    
   12.40000      0.4391240    
   12.60000      0.4343991    
   12.80000      0.4313812    
   13.00000      0.4301923    
   13.20000      0.4322012    
   13.40000      0.4361780    
   13.60000      0.4417033    
   13.80000      0.4499218    
   14.00000      0.4553905    
   14.20000      0.4546602    
   14.40000      0.4501930    
   14.60000      0.4466465    
   14.80000      0.4421347    
   15.00000      0.4383937    
   15.20000      0.4354372    
   15.40000      0.4329080    
   15.60000      0.4322265    
   15.80000      0.4339306    
   16.00000      0.4373606    
   16.20000      0.4409174    
   16.40000      0.4443424    
   16.60000      0.4476804    
INT2
   3.600000      0.4347705    
   3.800000      0.3877110    
   4.000000      0.3644176    
   4.200000      0.3550232    
   4.400000      0.3631787    
   4.600000      0.3804094    
   4.800000      0.4030643    
   5.000000      0.4366907    
   5.200000      0.4770205    
   5.400000      0.5114248    
   5.600000      0.5325912    
   5.800000      0.5443843    
   6.000000      0.5410073    
   6.200000      0.5285418    
   6.400000      0.5089576    
   6.600000      0.4842860    
   6.800000      0.4581341    
   7.000000      0.4370891    
   7.200000      0.4206116    
   7.400000      0.4078580    
   7.600000      0.3989480    
   7.800000      0.3948060    
   8.000000      0.3935234    
   8.200000      0.3942551    
   8.400000      0.3973966    
   8.600000      0.3995834    
   8.800000      0.4014836    
   9.000000      0.4018832    
   9.200000      0.4014342    
   9.400000      0.3998603    
   9.600000      0.3970150    
   9.800000      0.3934674    
   10.00000      0.3901686    
   10.20000      0.3882864    
   10.40000      0.3896064    
   10.60000      0.3926981    
   10.80000      0.3970765    
   11.00000      0.4004682    
   11.20000      0.4016764    
   11.40000      0.4007282    
   11.60000      0.3979558    
   11.80000      0.3946681    
   12.00000      0.3907924    
   12.20000      0.3867928    
   12.40000      0.3829234    
   12.60000      0.3795021    
   12.80000      0.3770568    
   13.00000      0.3765516    
   13.20000      0.3777167    
   13.40000      0.3806715    
   13.60000      0.3839782    
   13.80000      0.3902274    
   14.00000      0.3937753    
   14.20000      0.3931406    
   14.40000      0.3896308    
   14.60000      0.3868844    
   14.80000      0.3841008    
   15.00000      0.3820975    
   15.20000      0.3801874    
   15.40000      0.3792601    
   15.60000      0.3789256    
   15.80000      0.3802822    
   16.00000      0.3828999    
   16.20000      0.3856641    
   16.40000      0.3883940    
   16.60000      0.3910224    
   16.80000      0.3929957    
   17.00000      0.3937197    
   17.20000      0.3941205    
   17.40000      0.3937703    
   17.60000      0.3928990    
   17.80000      0.3918750    
   18.00000      0.3926624    
   18.20000      0.3937758    
   18.40000      0.3952579    
INT2
   3.600000      0.4500107    
   3.800000      0.3975955    
   4.000000      0.3742808    
   4.200000      0.3646282    
   4.400000      0.3735417    
   4.600000      0.3907554    
   4.800000      0.4163279    
   5.000000      0.4527068    
   5.200000      0.4940844    
   5.400000      0.5270757    
   5.600000      0.5498477    
   5.800000      0.5626621    
   6.000000      0.5593995    
   6.200000      0.5439619    
   6.400000      0.5238683    
   6.600000      0.5007432    
   6.800000      0.4749499    
   7.000000      0.4526861    
   7.200000      0.4345527    
   7.400000      0.4206187    
   7.600000      0.4111063    
   7.800000      0.4068022    
   8.000000      0.4052010    
   8.200000      0.4068401    
   8.400000      0.4097451    
   8.600000      0.4128420    
   8.800000      0.4148273    
   9.000000      0.4151269    
   9.200000      0.4148282    
   9.400000      0.4132237    
   9.600000      0.4106309    
   9.800000      0.4070847    
   10.00000      0.4038472    
   10.20000      0.4021595    
   10.40000      0.4034155    
   10.60000      0.4072466    
   10.80000      0.4122655    
   11.00000      0.4156954    
   11.20000      0.4170490    
   11.40000      0.4164543    
   11.60000      0.4142866    
   11.80000      0.4111314    
   12.00000      0.4068592    
   12.20000      0.4022351    
   12.40000      0.3972761    
   12.60000      0.3933733    
   12.80000      0.3904228    
   13.00000      0.3897964    
   13.20000      0.3911774    
   13.40000      0.3950035    
   13.60000      0.4000432    
   13.80000      0.4082828    
   14.00000      0.4128236    
   14.20000      0.4118997    
   14.40000      0.4081956    
   14.60000      0.4046664    
   14.80000      0.4012831    
   15.00000      0.3983484    
   15.20000      0.3957184    
   15.40000      0.3943967    
   15.60000      0.3944454    
   15.80000      0.3953646    
   16.00000      0.3986789    
   16.20000      0.4019872    
   16.40000      0.4054085    
   16.60000      0.4082844    
   16.80000      0.4101058    
   17.00000      0.4106157    
   17.20000      0.4104768    
   17.40000      0.4093105    
   17.60000      0.4081684    
   17.80000      0.4073771    
   18.00000      0.4079733    
   18.20000      0.4084437    
   18.40000      0.4100559    
</INT>


// ⥮. sM(s) ᬥ (1:1)  DMO   묨 ᥢଥࠬ
//   CCl4.
//  ࠬ:

;<ZMAT0> 
O
C 1 Rcco
C 2 Rcc  1 Acco
O 3 Rcco 2 Acco 1 F!  
C 4 Rcmo 3 Acmc 2 F2 
C 1 Rcmo 2 Acmc 3 F2 
O 2 Rco  1 Aoo  6 F1 
O 3 Rco  4 Aoo  5 F1 
H 5 Rch1 4 Ach1 3 Fch1
H 5 Rch1 4 Ach1 3 Fch2
H 5 Rch2 4 Ach2 3 F2 
H 6 Rch1 1 Ach1 2 Fch1 
H 6 Rch1 1 Ach1 2 Fch2 
H 6 Rch2 1 Ach2 2 F2 
 Variables:
Rcco = 1.3357   2 
Rcc  = 1.5321   2 
Rcmo = 1.4370   2 
Rco  = 1.2066   3 
Rch1 = 1.0864    
Rch2 = 1.0828    
Acco = 112.387  10 
Acmc = 113.296  11 
Aoo  = 125.632  12 
Ach1 = 110.225   
Ach2 = 105.437   
Fch1 =  60.238 
Fch2 = -60.238   
 Constants:
F! =   0.0   -1 
F1 =   0.0 
F2 = 180.0 
;</ZMAT0> 



;<ZMAT60>
O
C 1 Rcco
C 2 Rcc  1 Acco
O 3 Rcco 2 Acco 1 F! 
C 4 Rcmo 3 Acmc 2 F2 
C 1 Rcmo 2 Acmc 3 F2 
O 2 Rco  1 Aoo  6 F1 
O 3 Rco  4 Aoo  5 F1 
H 5 Rch1 4 Ach1 3 Fch1
H 5 Rch1 4 Ach1 3 Fch2
H 5 Rch2 4 Ach2 3 F2 
H 6 Rch1 1 Ach1 2 Fch1 
H 6 Rch1 1 Ach1 2 Fch2 
H 6 Rch2 1 Ach2 2 F2 
 Variables:
Rcco = 1.3368
Rcc  = 1.5218
Rcmo = 1.4384
Rco  = 1.2068
Rch1 = 1.0862
Rch2 = 1.0828
Acco = 110.856
Acmc = 113.615
Aoo  = 125.913
Ach1 = 110.217
Ach2 = 105.411
Fch1 =  58.766
Fch2 = -58.766
 Constants:
F! =  60.0 
F1 =   0.0 
F2 = 180.0 
;</ZMAT60>


;<ZMAT90>
O
C 1 Rcco
C 2 Rcc  1 Acco
O 3 Rcco 2 Acco 1 F!  
C 4 Rcmo 3 Acmc 2 F2 
C 1 Rcmo 2 Acmc 3 F2 
O 2 Rco  1 Aoo  6 F1 
O 3 Rco  4 Aoo  5 F1 
H 5 Rch1 4 Ach1 3 Fch1
H 5 Rch1 4 Ach1 3 Fch2
H 5 Rch2 4 Ach2 3 F2 
H 6 Rch1 1 Ach1 2 Fch1 
H 6 Rch1 1 Ach1 2 Fch2 
H 6 Rch2 1 Ach2 2 F2 
 Variables: 
Rcco = 1.3363 
Rcc  = 1.5187 
Rcmo = 1.4391 
Rco  = 1.2072 
Rch1 = 1.0861 
Rch2 = 1.0827 
Acco = 110.461 
Acmc = 113.717 
Aoo  = 125.990 
Ach1 = 110.133 
Ach2 = 105.383  
Fch1 =  60.217 
Fch2 = -60.217 
 Constants:
F! =  90.0 
F1 =   0.0 
F2 = 180.0 
;</ZMAT90>

;<ZMAT140>
O
C 1 Rcco
C 2 Rcc  1 Acco
O 3 Rcco 2 Acco 1 F!  
C 4 Rcmo 3 Acmc 2 F2 
C 1 Rcmo 2 Acmc 3 F2 
O 2 Rco  1 Aoo  6 F1 
O 3 Rco  4 Aoo  5 F1 
H 5 Rch1 4 Ach1 3 Fch1
H 5 Rch1 4 Ach1 3 Fch2
H 5 Rch2 4 Ach2 3 F2 
H 6 Rch1 1 Ach1 2 Fch1 
H 6 Rch1 1 Ach1 2 Fch2 
H 6 Rch2 1 Ach2 2 F2 
 Variables: 
Rcco = 1.3342 
Rcc  = 1.5251 
Rcmo = 1.4372 
Rco  = 1.2079 
Rch1 = 1.0862
Rch2 = 1.0827 
Acco = 109.905  
Acmc = 113.524  
Aoo  = 125.931 
Ach1 = 110.121 
Ach2 = 105.401 
Fch1 =  61.520 
Fch2 = -61.520 
 Constants:
F! = 140.0 
F1 =   0.0 
F2 = 180.0 
;</ZMAT140>

;<ZMAT180> 
O
C 1 Rcco
C 2 Rcc  1 Acco
O 3 Rcco 2 Acco 1 F!  
C 4 Rcmo 3 Acmc 2 F2 
C 1 Rcmo 2 Acmc 3 F2 
O 2 Rco  1 Aoo  6 F1 
O 3 Rco  4 Aoo  5 F1 
H 5 Rch1 4 Ach1 3 Fch1
H 5 Rch1 4 Ach1 3 Fch2
H 5 Rch2 4 Ach2 3 F2 
H 6 Rch1 1 Ach1 2 Fch1 
H 6 Rch1 1 Ach1 2 Fch2 
H 6 Rch2 1 Ach2 2 F2 
 Variables: 
Rcco = 1.3330  
Rcc  = 1.5322  
Rcmo = 1.4361  
Rco  = 1.2079  
Rch1 = 1.0865  
Rch2 = 1.0827  
Acco = 109.643 
Acmc = 113.390 
Aoo  = 125.830 
Ach1 = 110.247 
Ach2 = 105.428 
Fch1 =  61.261 
Fch2 = -61.261 
 Constants:
F! = 180.0 
F1 =   0.0 
F2 = 180.0 
;</ZMAT180> 


;<AMPL0>
;   Amplitudes and corrections at 0323 K, second (harmonic)
;   approximation, local centrifugal distortions included;
;   <dr()> are deviations from equilibrium distances
;
;      Atoms   Distance  Amplitude <dr(loc)> <dr(har)>      K  
; 
   1  O1   C2   1.3436     0.0440    0.0009    0.0000    0.00052    51
   2  O1   C6   1.4434     0.0485    0.0017    0.0000   -0.00006    51
   3  C2   C3   1.5310     0.0500    0.0009    0.0000    0.00076    51
   4  C2   O7   1.2169     0.0372    0.0005    0.0000    0.00059    50 
   5  C3   O4   1.3436     0.0440    0.0014    0.0000    0.00000    51
   6  C3   O8   1.2169     0.0372    0.0005    0.0000    0.00063    50 
   7  O4   C5   1.4434     0.0485    0.0015    0.0000    0.00017    51
   8  C5   H9   1.0869     0.0751    0.0038    0.0000    0.00142    
   9  C5   H10  1.0869     0.0751    0.0038    0.0000    0.00142    
  10  C5   H11  1.0835     0.0746    0.0038    0.0000    0.00133    
  11  C6   H12  1.0869     0.0751    0.0038    0.0000    0.00143    
  12  C6   H13  1.0869     0.0751    0.0038    0.0000    0.00143    
  13  C6   H14  1.0835     0.0746    0.0038    0.0000    0.00136    
  14  O1   C3   2.3903     0.0626    0.0028   -0.0037    0.00251    56
  15  O1   O4   2.5525     0.0958    0.0054   -0.0063    0.00452    58
  16  O1   C5   3.9958     0.1029    0.0069   -0.0208    0.01656   78
  17  O1   O7   2.2789     0.0507    0.0021   -0.0031    0.00212    56
  18  O1   O8   3.5202     0.0608    0.0036   -0.0084    0.00583    60 
  19  O1   H9   4.4937     0.1612    0.0073   -0.0269    0.02538   80
  20  O1   H10  4.4937     0.1612    0.0073   -0.0269    0.02538   80
  21  O1   H11  4.3910     0.1662    0.0110   -0.0313    0.02655   80
  22  O1   H12  2.0851     0.1010    0.0042   -0.0051    0.00574     
  23  O1   H13  2.0851     0.1010    0.0042   -0.0051    0.00574     
  24  O1   H14  2.0167     0.1018    0.0036   -0.0050    0.00647     
  25  C2   O4   2.3903     0.0626    0.0029   -0.0037    0.00242    56
  26  C2   C5   3.7091     0.0674    0.0021   -0.0121    0.01127    70
  27  C2   C6   2.3304     0.0633   -0.0009   -0.0016    0.00415    56
  28  C2   O8   2.4080     0.0603    0.0023   -0.0035    0.00272    56
  29  C2   H9   4.0440     0.1690    0.0020   -0.0087    0.01380   78
  30  C2   H10  4.0440     0.1690    0.0020   -0.0087    0.01380   78
  31  C2   H11  4.4067     0.1188    0.0064   -0.0373    0.03413   80
  32  C2   H12  2.6172     0.1900   -0.0002    0.0062    0.00778    
  33  C2   H13  2.6172     0.1900   -0.0002    0.0062    0.00778    
  34  C2   H14  3.2085     0.1008    0.0030   -0.0316    0.03178    60
  35  C3   C5   2.3304     0.0633   -0.0004   -0.0016    0.00370    56
  36  C3   C6   3.7091     0.0674    0.0020   -0.0121    0.01131   70
  37  C3   O7   2.4080     0.0603   -0.0007   -0.0035    0.00570    56
  38  C3   H9   2.6172     0.1900    0.0003    0.0062    0.00727     
  39  C3   H10  2.6172     0.1900    0.0003    0.0062    0.00727     
  40  C3   H11  3.2085     0.1017    0.0034   -0.0316    0.03138   60
  41  C3   H12  4.0440     0.1690    0.0017   -0.0087    0.01411   78
  42  C3   H13  4.0440     0.1690    0.0017   -0.0087    0.01411   78
  43  C3   H14  4.4067     0.1183    0.0065   -0.0373    0.03398   80
  44  O4   C6   3.9958     0.1029    0.0072   -0.0208    0.01632   78
  45  O4   O7   3.5202     0.0608    0.0021   -0.0084    0.00730   60
  46  O4   O8   2.2789     0.0507    0.0001   -0.0031    0.00412    56
  47  O4   H9   2.0851     0.1009    0.0041   -0.0051    0.00582     
  48  O4   H10  2.0851     0.1009    0.0041   -0.0051    0.00582     
  49  O4   H11  2.0167     0.1018    0.0034   -0.0050    0.00668     
  50  O4   H12  4.4937     0.1613    0.0074   -0.0269    0.02535   80
  51  O4   H13  4.4937     0.1613    0.0074   -0.0269    0.02535   80
  52  O4   H14  4.3910     0.1661    0.0113   -0.0313    0.02621   80
  53  C5   C6   5.4389     0.1099    0.0088   -0.0389    0.03229   
  54  C5   O7   4.7278     0.0739   -0.0005   -0.0157    0.01729   80 
  55  C5   O8   2.6484     0.0961   -0.0052    0.0019    0.00681    58 
  56  C5   H12  5.9114     0.1747    0.0080   -0.0452    0.04237   
  57  C5   H13  5.9114     0.1747    0.0080   -0.0452    0.04237   
  58  C5   H14  5.7957     0.1848    0.0148   -0.0522    0.04326   
  59  C6   O7   2.6484     0.0961   -0.0015    0.0019    0.00307    58 
  60  C6   O8   4.7278     0.0739    0.0019   -0.0157    0.01495   80 
  61  C6   H9   5.9114     0.1746    0.0082   -0.0452    0.04218   
  62  C6   H10  5.9114     0.1746    0.0082   -0.0452    0.04218   
  63  C6   H11  5.7957     0.1848    0.0147   -0.0522    0.04335   
  64  O7   O8   2.8201     0.0932    0.0000   -0.0054    0.00857    58 
  65  O7   H9   4.9413     0.2036   -0.0017   -0.0080    0.01812   80
  66  O7   H10  4.9413     0.2036   -0.0017   -0.0080    0.01812   80
  67  O7   H11  5.5246     0.1143    0.0048   -0.0485    0.04607   
  68  O7   H12  2.6287     0.3001   -0.0021    0.0175    0.01885   
  69  O7   H13  2.6287     0.3001   -0.0021    0.0175    0.01885   
  70  O7   H14  3.7031     0.1202    0.0026   -0.0420    0.04333   70
  71  O8   H9   2.6287     0.3001   -0.0059    0.0175    0.02267    
  72  O8   H10  2.6287     0.3001   -0.0059    0.0175    0.02267    
  73  O8   H11  3.7031     0.1217   -0.0010   -0.0420    0.04698   70
  74  O8   H12  4.9413     0.2036    0.0009   -0.0080    0.01555   80
  75  O8   H13  4.9413     0.2036    0.0009   -0.0080    0.01555   80
  76  O8   H14  5.5246     0.1135    0.0066   -0.0485    0.04420   
  77  H9   H10  1.7728     0.1205    0.0062   -0.0067    0.00866    
  78  H9   H11  1.7894     0.1203    0.0065   -0.0065    0.00808    
  79  H9   H12  6.4559     0.1967    0.0075   -0.0620    0.06050   
  80  H9   H13  6.2078     0.2640    0.0060   -0.0314    0.03668   
  81  H9   H14  6.3405     0.2329    0.0147   -0.0683    0.06211   
  82  H10  H11  1.7894     0.1203    0.0065   -0.0065    0.00808   
  83  H10  H12  6.2078     0.2640    0.0060   -0.0314    0.03668   
  84  H10  H13  6.4559     0.1967    0.0075   -0.0620    0.06050   
  85  H10  H14  6.3405     0.2328    0.0147   -0.0683    0.06211   
  86  H11  H12  6.3405     0.2331    0.0144   -0.0683    0.06239   
  87  H11  H13  6.3405     0.2331    0.0144   -0.0683    0.06240   
  88  H11  H14  5.9602     0.2566    0.0203   -0.0470    0.03778   
  89  H12  H13  1.7728     0.1205    0.0063   -0.0067    0.00855   
  90  H12  H14  1.7894     0.1203    0.0065   -0.0065    0.00810   
  91  H13  H14  1.7894     0.1203    0.0065   -0.0065    0.00810    
;</AMPL0>



;<AMPL60>
   1  O1   C2   1.3367     0.0440    0.0009    0.0000    0.00055
   2  O1   C6   1.4384     0.0485    0.0017    0.0000   -0.00007
   3  C2   C3   1.5218     0.0500    0.0009    0.0000    0.00071
   4  C2   O7   1.2068     0.0372    0.0006    0.0000    0.00058
   5  C3   O4   1.3368     0.0440    0.0014    0.0000    0.00002
   6  C3   O8   1.2068     0.0372    0.0005    0.0000    0.00062
   7  O4   C5   1.4384     0.0485    0.0015    0.0000    0.00017
   8  C5   H9   1.0862     0.0751    0.0038    0.0000    0.00142
   9  C5   H10  1.0862     0.0751    0.0038    0.0000    0.00142
  10  C5   H11  1.0828     0.0746    0.0038    0.0000    0.00134
  11  C6   H12  1.0862     0.0751    0.0038    0.0000    0.00143
  12  C6   H13  1.0861     0.0751    0.0038    0.0000    0.00143
  13  C6   H14  1.0828     0.0746    0.0038    0.0000    0.00135
  14  O1   C3   2.3562     0.0632    0.0029   -0.0036    0.00239
  15  O1   O4   2.7713     0.0819    0.0052   -0.0062    0.00346
  16  O1   C5   4.1275     0.0976    0.0060   -0.0188    0.01514
  17  O1   O7   2.2661     0.0505    0.0021   -0.0030    0.00208
  18  O1   O8   3.3131     0.0745    0.0040   -0.0080    0.00561
  19  O1   H9   4.7372     0.1490    0.0064   -0.0333    0.03155
  20  O1   H10  4.3469     0.2006    0.0058   -0.0088    0.01227
  21  O1   H11  4.6446     0.1595    0.0102   -0.0356    0.03087
  22  O1   H12  2.0805     0.1009    0.0042   -0.0052    0.00586
  23  O1   H13  2.0794     0.1008    0.0042   -0.0052    0.00584
  24  O1   H14  2.0171     0.1015    0.0037   -0.0052    0.00658
  25  C2   O4   2.3561     0.0632    0.0030   -0.0037    0.00240
  26  C2   C5   3.6786     0.0677    0.0022   -0.0121    0.01121
  27  C2   C6   2.3229     0.0631   -0.0010   -0.0016    0.00424
  28  C2   O8   2.4049     0.0600    0.0023   -0.0034    0.00260
  29  C2   H9   4.0042     0.1668    0.0020   -0.0078    0.01278
  30  C2   H10  4.0374     0.1665    0.0022   -0.0104    0.01500
  31  C2   H11  4.3721     0.1190    0.0066   -0.0368    0.03349
  32  C2   H12  2.6021     0.1883   -0.0004    0.0068    0.00714
  33  C2   H13  2.6200     0.1901   -0.0002    0.0054    0.00862
  34  C2   H14  3.2031     0.1017    0.0029   -0.0316    0.03191
  35  C3   C5   2.3231     0.0631   -0.0005   -0.0016    0.00378
  36  C3   C6   3.6786     0.0677    0.0022   -0.0121    0.01116
  37  C3   O7   2.4049     0.0600   -0.0007   -0.0034    0.00555
  38  C3   H9   2.6007     0.1882    0.0002    0.0070    0.00650
  39  C3   H10  2.6218     0.1903    0.0003    0.0053    0.00822
  40  C3   H11  3.2033     0.1010    0.0034   -0.0316    0.03138
  41  C3   H12  4.0050     0.1669    0.0017   -0.0079    0.01311
  42  C3   H13  4.0363     0.1664    0.0020   -0.0102    0.01513
  43  C3   H14  4.3722     0.1194    0.0068   -0.0368    0.03328
  44  O4   C6   4.1274     0.0976    0.0061   -0.0188    0.01503
  45  O4   O7   3.3130     0.0744    0.0018   -0.0080    0.00782
  46  O4   O8   2.2662     0.0505    0.0001   -0.0031    0.00410
  47  O4   H9   2.0805     0.1009    0.0042   -0.0052    0.00595
  48  O4   H10  2.0794     0.1008    0.0041   -0.0052    0.00592
  49  O4   H11  2.0172     0.1016    0.0035   -0.0052    0.00679
  50  O4   H12  4.7379     0.1488    0.0064   -0.0334    0.03163
  51  O4   H13  4.3466     0.2006    0.0055   -0.0087    0.01253
  52  O4   H14  4.6436     0.1599    0.0104   -0.0355    0.03056
  53  C5   C6   5.5249     0.1042    0.0074   -0.0356    0.03018
  54  C5   O7   4.5664     0.0869    0.0000   -0.0166    0.01822
  55  C5   O8   2.6430     0.0956   -0.0054    0.0019    0.00701
  56  C5   H12  6.0951     0.1529    0.0061   -0.0472    0.04501
  57  C5   H13  5.7838     0.2043    0.0072   -0.0322    0.03214
  58  C5   H14  5.9785     0.1773    0.0130   -0.0524    0.04468
  59  C6   O7   2.6427     0.0956   -0.0017    0.0019    0.00324
  60  C6   O8   4.5665     0.0869    0.0031   -0.0166    0.01520
  61  C6   H9   6.0944     0.1530    0.0061   -0.0472    0.04489
  62  C6   H10  5.7841     0.2044    0.0078   -0.0322    0.03165
  63  C6   H11  5.9791     0.1771    0.0128   -0.0525    0.04492
  64  O7   O8   2.9998     0.0910    0.0003   -0.0061    0.00857
  65  O7   H9   4.6677     0.1997   -0.0019    0.0010    0.00952
  66  O7   H10  5.0191     0.1850    0.0003   -0.0244    0.03099
  67  O7   H11  5.2758     0.1434    0.0050   -0.0446    0.04351
  68  O7   H12  2.6095     0.2973   -0.0024    0.0188    0.01744
  69  O7   H13  2.6427     0.3001   -0.0022    0.0161    0.02022
  70  O7   H14  3.6969     0.1220    0.0024   -0.0420    0.04366
  71  O8   H9   2.6071     0.2971   -0.0062    0.0191    0.02102
  72  O8   H10  2.6459     0.3003   -0.0060    0.0158    0.02425
  73  O8   H11  3.6971     0.1208   -0.0012   -0.0420    0.04715
  74  O8   H12  4.6685     0.2000    0.0017    0.0009    0.00597
  75  O8   H13  5.0176     0.1851    0.0028   -0.0243    0.02839
  76  O8   H14  5.2766     0.1436    0.0078   -0.0447    0.04078
  77  H9   H10  1.7715     0.1205    0.0062   -0.0066    0.00861
  78  H9   H11  1.7868     0.1203    0.0065   -0.0064    0.00804
  79  H9   H12  6.5616     0.2236    0.0037   -0.0487    0.05260
  80  H9   H13  6.2762     0.2444    0.0051   -0.0343    0.03869
  81  H9   H14  6.6852     0.1886    0.0125   -0.0813    0.07413
  82  H10  H11  1.7858     0.1204    0.0065   -0.0064    0.00801
  83  H10  H12  6.2772     0.2443    0.0056   -0.0344    0.03830
  84  H10  H13  6.2241     0.2306    0.0087   -0.0519    0.05168
  85  H10  H14  6.1427     0.2795    0.0133   -0.0399    0.03931
  86  H11  H12  6.6863     0.1879    0.0122   -0.0814    0.07445
  87  H11  H13  6.1430     0.2794    0.0125   -0.0399    0.04010
  88  H11  H14  6.3273     0.2535    0.0180   -0.0605    0.05260
  89  H12  H13  1.7715     0.1205    0.0063   -0.0066    0.00848
  90  H12  H14  1.7868     0.1203    0.0065   -0.0064    0.00804
  91  H13  H14  1.7859     0.1203    0.0065   -0.0063    0.00801
;</AMPL60>




;<AMPL90>
   1  O1   C2   1.3363     0.0438    0.0009    0.0000    0.00051  
   2  O1   C6   1.4390     0.0484    0.0017    0.0000   -0.00009  
   3  C2   C3   1.5187     0.0500    0.0009    0.0000    0.00075  
   4  C2   O7   1.2072     0.0372    0.0005    0.0000    0.00061  
   5  C3   O4   1.3362     0.0438    0.0013    0.0000    0.00011  
   6  C3   O8   1.2072     0.0372    0.0006    0.0000    0.00051  
   7  O4   C5   1.4390     0.0484    0.0015    0.0000    0.00014  
   8  C5   H9   1.0861     0.0751    0.0038    0.0000    0.00142  
   9  C5   H10  1.0861     0.0751    0.0038    0.0000    0.00142  
  10  C5   H11  1.0827     0.0746    0.0038    0.0000    0.00134  
  11  C6   H12  1.0861     0.0751    0.0038    0.0000    0.00143  
  12  C6   H13  1.0861     0.0751    0.0038    0.0000    0.00143  
  13  C6   H14  1.0827     0.0746    0.0038    0.0000    0.00135  
  14  O1   C3   2.3475     0.0626    0.0030   -0.0038    0.00241  
  15  O1   O4   3.0251     0.0762    0.0051   -0.0069    0.00378  
  16  O1   C5   4.3114     0.0955    0.0049   -0.0172    0.01449  
  17  O1   O7   2.2669     0.0505    0.0020   -0.0031    0.00219  
  18  O1   O8   3.1134     0.0845    0.0046   -0.0074    0.00509  
  19  O1   H9   4.8737     0.1704    0.0051   -0.0306    0.03148  
  20  O1   H10  4.4228     0.2059    0.0040    0.0000    0.00555  
  21  O1   H11  4.9337     0.1552    0.0093   -0.0403    0.03592  
  22  O1   H12  2.0800     0.1009    0.0042   -0.0052    0.00581  
  23  O1   H13  2.0805     0.1008    0.0042   -0.0052    0.00582  
  24  O1   H14  2.0174     0.1015    0.0037   -0.0051    0.00647  
  25  C2   O4   2.3475     0.0626    0.0030   -0.0037    0.00240  
  26  C2   C5   3.6728     0.0675    0.0021   -0.0124    0.01151  
  27  C2   C6   2.3245     0.0631   -0.0010   -0.0016    0.00426  
  28  C2   O8   2.4061     0.0606    0.0024   -0.0034    0.00254  
  29  C2   H9   4.0052     0.1677    0.0019   -0.0083    0.01347  
  30  C2   H10  4.0285     0.1660    0.0020   -0.0100    0.01492  
  31  C2   H11  4.3638     0.1186    0.0066   -0.0373    0.03390  
  32  C2   H12  2.6118     0.1900   -0.0003    0.0064    0.00771  
  33  C2   H13  2.6142     0.1903   -0.0003    0.0062    0.00793  
  34  C2   H14  3.2039     0.1014    0.0029   -0.0319    0.03219  
  35  C3   C5   2.3245     0.0631   -0.0008   -0.0016    0.00409  
  36  C3   C6   3.6729     0.0675    0.0023   -0.0124    0.01140  
  37  C3   O7   2.4060     0.0606   -0.0007   -0.0035    0.00573  
  38  C3   H9   2.6123     0.1900   -0.0001    0.0063    0.00756  
  39  C3   H10  2.6135     0.1903   -0.0001    0.0063    0.00761  
  40  C3   H11  3.2039     0.1010    0.0031   -0.0320    0.03203  
  41  C3   H12  4.0047     0.1678    0.0018   -0.0083    0.01356  
  42  C3   H13  4.0291     0.1661    0.0019   -0.0102    0.01510  
  43  C3   H14  4.3638     0.1192    0.0069   -0.0373    0.03363  
  44  O4   C6   4.3117     0.0957    0.0049   -0.0172    0.01446  
  45  O4   O7   3.1137     0.0845    0.0013   -0.0074    0.00838  
  46  O4   O8   2.2669     0.0505    0.0000   -0.0031    0.00424  
  47  O4   H9   2.0799     0.1009    0.0042   -0.0052    0.00593  
  48  O4   H10  2.0806     0.1008    0.0042   -0.0052    0.00589  
  49  O4   H11  2.0173     0.1016    0.0034   -0.0051    0.00680  
  50  O4   H12  4.8733     0.1705    0.0050   -0.0305    0.03151  
  51  O4   H13  4.4234     0.2062    0.0037   -0.0001    0.00599  
  52  O4   H14  4.9343     0.1556    0.0095   -0.0403    0.03570  
  53  C5   C6   5.6716     0.1032    0.0056   -0.0328    0.02907  
  54  C5   O7   4.4159     0.0955    0.0003   -0.0180    0.01974  
  55  C5   O8   2.6464     0.0957   -0.0061    0.0018    0.00768  
  56  C5   H12  6.2047     0.1622    0.0042   -0.0433    0.04338  
  57  C5   H13  5.8477     0.2090    0.0055   -0.0248    0.02682  
  58  C5   H14  6.2189     0.1743    0.0109   -0.0540    0.04795  
  59  C6   O7   2.6465     0.0957   -0.0018    0.0018    0.00346  
  60  C6   O8   4.4156     0.0957    0.0044   -0.0180    0.01569  
  61  C6   H9   6.2051     0.1622    0.0043   -0.0434    0.04333  
  62  C6   H10  5.8473     0.2089    0.0060   -0.0248    0.02625  
  63  C6   H11  6.2187     0.1741    0.0106   -0.0540    0.04822  
  64  O7   O8   3.1678     0.0875    0.0006   -0.0073    0.00905  
  65  O7   H9   4.5496     0.2021   -0.0014   -0.0015    0.01184  
  66  O7   H10  4.9524     0.1696    0.0009   -0.0304    0.03524  
  67  O7   H11  5.0431     0.1584    0.0051   -0.0417    0.04162  
  68  O7   H12  2.6300     0.3012   -0.0025    0.0177    0.01921  
  69  O7   H13  2.6316     0.3015   -0.0024    0.0176    0.01934  
  70  O7   H14  3.7003     0.1216    0.0023   -0.0428    0.04448  
  71  O8   H9   2.6312     0.3013   -0.0068    0.0176    0.02370  
  72  O8   H10  2.6301     0.3014   -0.0068    0.0178    0.02356  
  73  O8   H11  3.7002     0.1213   -0.0018   -0.0428    0.04852  
  74  O8   H12  4.5490     0.2027    0.0033   -0.0015    0.00721  
  75  O8   H13  4.9528     0.1696    0.0043   -0.0305    0.03201  
  76  O8   H14  5.0423     0.1590    0.0091   -0.0417    0.03759  
  77  H9   H10  1.7720     0.1205    0.0062   -0.0066    0.00867  
  78  H9   H11  1.7861     0.1204    0.0065   -0.0064    0.00798  
  79  H9   H12  6.5880     0.2433    0.0014   -0.0364    0.04393  
  80  H9   H13  6.3862     0.2318    0.0040   -0.0361    0.04056  
  81  H9   H14  6.8629     0.2019    0.0102   -0.0795    0.07516  
  82  H10  H11  1.7862     0.1204    0.0065   -0.0064    0.00801  
  83  H10  H12  6.3853     0.2317    0.0044   -0.0360    0.04005  
  84  H10  H13  6.1886     0.2596    0.0071   -0.0383    0.04207  
  85  H10  H14  6.2502     0.2786    0.0109   -0.0303    0.03188  
  86  H11  H12  6.8623     0.2020    0.0098   -0.0794    0.07550  
  87  H11  H13  6.2504     0.2780    0.0100   -0.0304    0.03268  
  88  H11  H14  6.7281     0.2479    0.0156   -0.0735    0.06696  
  89  H12  H13  1.7720     0.1205    0.0063   -0.0067    0.00855  
  90  H12  H14  1.7861     0.1203    0.0065   -0.0064    0.00802  
  91  H13  H14  1.7861     0.1203    0.0065   -0.0064    0.00804  
;</AMPL90>





;<AMPL140>
   1  O1   C2   1.3342     0.0438    0.0009    0.0000    0.00051  
   2  O1   C6   1.4372     0.0485    0.0017    0.0000   -0.00009  
   3  C2   C3   1.5251     0.0500    0.0009    0.0000    0.00078  
   4  C2   O7   1.2079     0.0372    0.0005    0.0000    0.00061  
   5  C3   O4   1.3342     0.0438    0.0013    0.0000    0.00010  
   6  C3   O8   1.2079     0.0372    0.0006    0.0000    0.00051  
   7  O4   C5   1.4372     0.0485    0.0015    0.0000    0.00015  
   8  C5   H9   1.0862     0.0751    0.0038    0.0000    0.00142  
   9  C5   H10  1.0864     0.0751    0.0038    0.0000    0.00142  
  10  C5   H11  1.0827     0.0746    0.0038    0.0000    0.00134  
  11  C6   H12  1.0862     0.0751    0.0038    0.0000    0.00143  
  12  C6   H13  1.0864     0.0751    0.0038    0.0000    0.00143  
  13  C6   H14  1.0827     0.0746    0.0038    0.0000    0.00135  
  14  O1   C3   2.3434     0.0627    0.0030   -0.0038    0.00243  
  15  O1   O4   3.3883     0.0657    0.0046   -0.0079    0.00462  
  16  O1   C5   4.5815     0.0825    0.0030   -0.0144    0.01295  
  17  O1   O7   2.2650     0.0505    0.0021   -0.0031    0.00212  
  18  O1   O8   2.7841     0.0945    0.0053   -0.0056    0.00349  
  19  O1   H9   4.9549     0.2035    0.0027   -0.0175    0.02318  
  20  O1   H10  4.6613     0.2048    0.0017    0.0041    0.00317  
  21  O1   H11  5.3593     0.1276    0.0075   -0.0464    0.04192  
  22  O1   H12  2.0784     0.1009    0.0042   -0.0051    0.00575  
  23  O1   H13  2.0805     0.1007    0.0043   -0.0052    0.00578  
  24  O1   H14  2.0160     0.1015    0.0037   -0.0051    0.00651  
  25  C2   O4   2.3434     0.0627    0.0029   -0.0038    0.00249  
  26  C2   C5   3.6690     0.0675    0.0021   -0.0125    0.01163  
  27  C2   C6   2.3187     0.0631   -0.0009   -0.0016    0.00422  
  28  C2   O8   2.4194     0.0602    0.0024   -0.0034    0.00255  
  29  C2   H9   4.0098     0.1678    0.0020   -0.0090    0.01401  
  30  C2   H10  4.0205     0.1654    0.0019   -0.0097    0.01455  
  31  C2   H11  4.3584     0.1192    0.0065   -0.0374    0.03409  
  32  C2   H12  2.6144     0.1908   -0.0002    0.0058    0.00832  
  33  C2   H13  2.6005     0.1895   -0.0003    0.0070    0.00710  
  34  C2   H14  3.1992     0.1018    0.0030   -0.0321    0.03234  
  35  C3   C5   2.3187     0.0631   -0.0008   -0.0016    0.00404  
  36  C3   C6   3.6690     0.0675    0.0023   -0.0125    0.01145  
  37  C3   O7   2.4194     0.0602   -0.0008   -0.0035    0.00579  
  38  C3   H9   2.6150     0.1909    0.0000    0.0058    0.00812  
  39  C3   H10  2.5999     0.1894   -0.0001    0.0071    0.00680  
  40  C3   H11  3.1992     0.1010    0.0032   -0.0321    0.03210  
  41  C3   H12  4.0096     0.1678    0.0019   -0.0090    0.01408  
  42  C3   H13  4.0208     0.1654    0.0019   -0.0097    0.01463  
  43  C3   H14  4.3584     0.1196    0.0069   -0.0374    0.03376  
  44  O4   C6   4.5814     0.0826    0.0028   -0.0144    0.01308  
  45  O4   O7   2.7841     0.0945    0.0002   -0.0056    0.00857  
  46  O4   O8   2.2650     0.0505    0.0000   -0.0031    0.00423  
  47  O4   H9   2.0784     0.1009    0.0042   -0.0051    0.00582  
  48  O4   H10  2.0806     0.1008    0.0042   -0.0052    0.00585  
  49  O4   H11  2.0160     0.1016    0.0034   -0.0051    0.00680  
  50  O4   H12  4.9543     0.2035    0.0023   -0.0175    0.02355  
  51  O4   H13  4.6616     0.2051    0.0011    0.0041    0.00382  
  52  O4   H14  5.3595     0.1281    0.0077   -0.0464    0.04181  
  53  C5   C6   5.8847     0.0855    0.0027   -0.0280    0.02659  
  54  C5   O7   4.1807     0.1018    0.0009   -0.0202    0.02173  
  55  C5   O8   2.6386     0.0958   -0.0060    0.0019    0.00758  
  56  C5   H12  6.2641     0.1873    0.0016   -0.0315    0.03555  
  57  C5   H13  6.0387     0.2014    0.0022   -0.0192    0.02370  
  58  C5   H14  6.5726     0.1429    0.0073   -0.0552    0.05108  
  59  C6   O7   2.6386     0.0958   -0.0016    0.0018    0.00325  
  60  C6   O8   4.1807     0.1019    0.0065   -0.0202    0.01625  
  61  C6   H9   6.2646     0.1873    0.0019   -0.0316    0.03525  
  62  C6   H10  6.0385     0.2011    0.0028   -0.0192    0.02307  
  63  C6   H11  6.5723     0.1425    0.0068   -0.0552    0.05149  
  64  O7   O8   3.4308     0.0685    0.0010   -0.0091    0.00953  
  65  O7   H9   4.4817     0.1925    0.0005   -0.0146    0.02236  
  66  O7   H10  4.7605     0.1489    0.0020   -0.0335    0.03622  
  67  O7   H11  4.6643     0.1677    0.0051   -0.0351    0.03599  
  68  O7   H12  2.6376     0.3029   -0.0021    0.0164    0.02055  
  69  O7   H13  2.6057     0.3005   -0.0023    0.0192    0.01773  
  70  O7   H14  3.6931     0.1224    0.0025   -0.0429    0.04448  
  71  O8   H9   2.6389     0.3030   -0.0066    0.0163    0.02510  
  72  O8   H10  2.6044     0.3003   -0.0068    0.0193    0.02211  
  73  O8   H11  3.6931     0.1210   -0.0017   -0.0429    0.04850  
  74  O8   H12  4.4819     0.1925    0.0060   -0.0147    0.01694  
  75  O8   H13  4.7606     0.1487    0.0064   -0.0336    0.03178  
  76  O8   H14  4.6640     0.1679    0.0112   -0.0351    0.02996  
  77  H9   H10  1.7710     0.1206    0.0062   -0.0066    0.00864  
  78  H9   H11  1.7859     0.1204    0.0065   -0.0064    0.00802  
  79  H9   H12  6.4902     0.2639   -0.0005   -0.0144    0.02555  
  80  H9   H13  6.5473     0.2367    0.0023   -0.0397    0.04601  
  81  H9   H14  6.9667     0.2343    0.0066   -0.0630    0.06431  
  82  H10  H11  1.7869     0.1204    0.0065   -0.0064    0.00807  
  83  H10  H12  6.5466     0.2366    0.0026   -0.0397    0.04569  
  84  H10  H13  6.2497     0.2684    0.0030   -0.0174    0.02588  
  85  H10  H14  6.5739     0.2558    0.0067   -0.0295    0.03274  
  86  H11  H12  6.9661     0.2340    0.0058   -0.0630    0.06502  
  87  H11  H13  6.5740     0.2560    0.0055   -0.0294    0.03387  
  88  H11  H14  7.3154     0.1838    0.0114   -0.0904    0.08355  
  89  H12  H13  1.7710     0.1205    0.0063   -0.0066    0.00850  
  90  H12  H14  1.7859     0.1204    0.0064   -0.0064    0.00803  
  91  H13  H14  1.7869     0.1203    0.0065   -0.0064    0.00809  
;</AMPL140>




;<AMPL180>
   1  O1   C2   1.3417     0.0438    0.0009    0.0000    0.00051
   2  O1   C6   1.4425     0.0485    0.0017    0.0000   -0.00009
   3  C2   C3   1.5314     0.0500    0.0008    0.0000    0.00080
   4  C2   O7   1.2177     0.0372    0.0005    0.0000    0.00061
   5  C3   O4   1.3417     0.0438    0.0013    0.0000    0.00010
   6  C3   O8   1.2177     0.0372    0.0006    0.0000    0.00051
   7  O4   C5   1.4425     0.0485    0.0015    0.0000    0.00015
   8  C5   H9   1.0870     0.0752    0.0038    0.0000    0.00142
   9  C5   H10  1.0870     0.0752    0.0038    0.0000    0.00142
  10  C5   H11  1.0834     0.0746    0.0038    0.0000    0.00134
  11  C6   H12  1.0870     0.0751    0.0038    0.0000    0.00143
  12  C6   H13  1.0870     0.0751    0.0038    0.0000    0.00143
  13  C6   H14  1.0834     0.0746    0.0038    0.0000    0.00135
  14  O1   C3   2.3494     0.0628    0.0030   -0.0038    0.00244
  15  O1   O4   3.5064     0.0620    0.0044   -0.0083    0.00490
  16  O1   C5   4.6765     0.0776    0.0025   -0.0136    0.01240
  17  O1   O7   2.2792     0.0506    0.0021   -0.0031    0.00209
  18  O1   O8   2.6855     0.0959    0.0056   -0.0049    0.00266
  19  O1   H9   4.8686     0.2103    0.0015   -0.0042    0.01174
  20  O1   H10  4.8686     0.2103    0.0015   -0.0042    0.01174
  21  O1   H11  5.4990     0.1135    0.0070   -0.0482    0.04349
  22  O1   H12  2.0843     0.1009    0.0042   -0.0050    0.00569
  23  O1   H13  2.0843     0.1009    0.0042   -0.0050    0.00569
  24  O1   H14  2.0158     0.1018    0.0037   -0.0049    0.00642
  25  C2   O4   2.3494     0.0628    0.0029   -0.0038    0.00257
  26  C2   C5   3.6812     0.0676    0.0021   -0.0125    0.01172
  27  C2   C6   2.3290     0.0632   -0.0009   -0.0016    0.00421
  28  C2   O8   2.4390     0.0600    0.0024   -0.0034    0.00256
  29  C2   H9   4.0282     0.1664    0.0019   -0.0095    0.01440
  30  C2   H10  4.0282     0.1664    0.0019   -0.0095    0.01440
  31  C2   H11  4.3640     0.1197    0.0065   -0.0372    0.03407
  32  C2   H12  2.6166     0.1905   -0.0003    0.0064    0.00769
  33  C2   H13  2.6166     0.1905   -0.0003    0.0064    0.00769
  34  C2   H14  3.2066     0.1018    0.0030   -0.0320    0.03230
  35  C3   C5   2.3290     0.0632   -0.0007   -0.0016    0.00402
  36  C3   C6   3.6812     0.0675    0.0023   -0.0125    0.01148
  37  C3   O7   2.4390     0.0600   -0.0009   -0.0034    0.00582
  38  C3   H9   2.6166     0.1906    0.0000    0.0064    0.00744
  39  C3   H10  2.6166     0.1906    0.0000    0.0064    0.00744
  40  C3   H11  3.2066     0.1009    0.0032   -0.0320    0.03204
  41  C3   H12  4.0282     0.1664    0.0019   -0.0095    0.01443
  42  C3   H13  4.0282     0.1664    0.0019   -0.0095    0.01443
  43  C3   H14  4.3640     0.1200    0.0069   -0.0372    0.03366
  44  O4   C6   4.6765     0.0776    0.0022   -0.0136    0.01264
  45  O4   O7   2.6855     0.0959   -0.0003   -0.0049    0.00859
  46  O4   O8   2.2792     0.0506    0.0000   -0.0031    0.00426
  47  O4   H9   2.0843     0.1009    0.0042   -0.0050    0.00576
  48  O4   H10  2.0843     0.1009    0.0042   -0.0050    0.00576
  49  O4   H11  2.0158     0.1018    0.0034   -0.0049    0.00671
  50  O4   H12  4.8686     0.2103    0.0009   -0.0042    0.01240
  51  O4   H13  4.8686     0.2103    0.0009   -0.0042    0.01240
  52  O4   H14  5.4990     0.1142    0.0071   -0.0482    0.04342
  53  C5   C6   5.9671     0.0790    0.0018   -0.0266    0.02579
  54  C5   O7   4.1276     0.1020    0.0011   -0.0211    0.02254
  55  C5   O8   2.6505     0.0962   -0.0059    0.0019    0.00754
  56  C5   H12  6.2066     0.1979    0.0010   -0.0229    0.02814
  57  C5   H13  6.2066     0.1979    0.0010   -0.0229    0.02814
  58  C5   H14  6.6921     0.1294    0.0062   -0.0553    0.05166
  59  C6   O7   2.6505     0.0962   -0.0015    0.0019    0.00312
  60  C6   O8   4.1276     0.1019    0.0072   -0.0211    0.01640
  61  C6   H9   6.2066     0.1978    0.0016   -0.0229    0.02760
  62  C6   H10  6.2066     0.1978    0.0016   -0.0229    0.02760
  63  C6   H11  6.6921     0.1290    0.0056   -0.0553    0.05218
  64  O7   O8   3.5381     0.0588    0.0010   -0.0097    0.00961
  65  O7   H9   4.6083     0.1654    0.0017   -0.0274    0.03161
  66  O7   H10  4.6083     0.1654    0.0017   -0.0274    0.03161
  67  O7   H11  4.5484     0.1660    0.0049   -0.0321    0.03326
  68  O7   H12  2.6313     0.3026   -0.0021    0.0178    0.01908
  69  O7   H13  2.6313     0.3026   -0.0021    0.0178    0.01908
  70  O7   H14  3.7049     0.1219    0.0026   -0.0428    0.04429
  71  O8   H9   2.6313     0.3025   -0.0067    0.0178    0.02364
  72  O8   H10  2.6313     0.3025   -0.0067    0.0178    0.02364
  73  O8   H11  3.7049     0.1204   -0.0016   -0.0428    0.04838
  74  O8   H12  4.6083     0.1652    0.0071   -0.0274    0.02624
  75  O8   H13  4.6083     0.1652    0.0071   -0.0274    0.02624
  76  O8   H14  4.5484     0.1659    0.0119   -0.0321    0.02629
  77  H9   H10  1.7728     0.1205    0.0062   -0.0067    0.00871
  78  H9   H11  1.7894     0.1203    0.0065   -0.0065    0.00808
  79  H9   H12  6.3764     0.2679    0.0004   -0.0087    0.01959
  80  H9   H13  6.6183     0.2414    0.0021   -0.0420    0.04878
  81  H9   H14  6.8450     0.2491    0.0055   -0.0434    0.04703
  82  H10  H11  1.7894     0.1203    0.0065   -0.0065    0.00808
  83  H10  H12  6.6183     0.2415    0.0021   -0.0420    0.04878
  84  H10  H13  6.3764     0.2679    0.0004   -0.0087    0.01959
  85  H10  H14  6.8450     0.2491    0.0055   -0.0434    0.04703
  86  H11  H12  6.8450     0.2490    0.0043   -0.0434    0.04816
  87  H11  H13  6.8450     0.2490    0.0043   -0.0434    0.04816
  88  H11  H14  7.5040     0.1487    0.0102   -0.0952    0.08798
  89  H12  H13  1.7728     0.1205    0.0063   -0.0067    0.00856
  90  H12  H14  1.7894     0.1203    0.0065   -0.0065    0.00809
  91  H13  H14  1.7894     0.1203    0.0065   -0.0065    0.00809
;</AMPL180> 


;<POT> 
0.0   -456.92874 
60.0  -456.92808 
90.0  -456.92746 
140.0 -456.92899 
180.0 -456.92958 
;</POT> 

;<ZMAT> 
Cl                                       
C    1  R1                               
Cl   2  R1      1  A1                     
Cl   2  R1      1  A1      3  A1      -1 
Cl   2  R1      1  A1      3  A1       1 
  
  Variable:        Value:        Group:
     R1          1.7724            
     A1        109.4712            
;</ZMAT> 



;<AMPLITUDES>
; 
;A1  A2     Comment       U        Corr         A       G 
; 
C2   Cl1    1.7925     0.05485     0.00      0.00000     
C2   Cl3    1.7925     0.05485     0.00      0.00000     
C2   Cl4    1.7925     0.05485     0.00      0.00000     
C2   Cl5    1.7925     0.05485     0.00      0.00000     
Cl1  Cl3    2.9271     0.06844     0.00      0.00000     
Cl1  Cl4    2.9271     0.06844     0.00      0.00000     
Cl1  Cl5    2.9271     0.06844     0.00      0.00000     
Cl3  Cl4    2.9271     0.06844     0.00      0.00000     
Cl3  Cl5    2.9271     0.06844     0.00      0.00000     
Cl4  Cl5    2.9271     0.06844     0.00      0.00000     
;</AMPLITUDES>


;g-㭪樨 DMO ᫥  lambda=0.0498, CCl4 - 0.05 


;20 ᥢଥ஢ DMO + CCl4 
 Theor. sMs curves (not mult. on Scale!): 
 --------------------------
     S     |  Theor.  sM(s)
 --------------------------
 Curve: 1-1  (Scale=1.000000  VarScale=Yes  Dis.Noz-to-Pl=0.000000  Lam=0.000000)  
  7.8000     -0.3105572012 
  8.0000     -0.4405109389 
  8.2000     -0.4494877208 
  8.4000     -0.3370434580 
  8.6000     -0.1465541289 
  8.8000      0.0554204788 
  9.0000      0.2061401231 
  9.2000      0.2629291449 
  9.4000      0.2061749967 
  9.6000      0.0415268243 
  9.8000     -0.1912589634 
 10.0000     -0.4144328191 
 10.2000     -0.5320137867 
 10.4000     -0.4734139483 
 10.6000     -0.2348436763 
 10.8000      0.1122807214 
 11.0000      0.4533615101 
 11.2000      0.6816359196 
 11.4000      0.7375906444 
 11.6000      0.6205483265 
 11.8000      0.3769127281 
 12.0000      0.0783838289 
 12.2000     -0.2000934464 
 12.4000     -0.3989001649 
 12.6000     -0.4862874951 
 12.8000     -0.4617065952 
 13.0000     -0.3493167324 
 13.2000     -0.1867062689 
 13.4000     -0.0156925318 
 13.6000      0.1231385669 
 13.8000      0.1962383184 
 14.0000      0.1875755916 
 14.2000      0.1098193881 
 14.4000      0.0049525764 
 14.6000     -0.0729375569 
 14.8000     -0.0858003948 
 15.0000     -0.0322933495 
 15.2000      0.0541441583 
 15.4000      0.1275611047 
 15.6000      0.1547484628 
 15.8000      0.1267399282 
 16.0000      0.0544021041 
 16.2000     -0.0413633460 
 16.4000     -0.1354008680 
 16.6000     -0.2007872131 
 16.8000     -0.2142609778 
 17.0000     -0.1659467377 
 17.2000     -0.0668045031 
 17.4000      0.0532505427 
 17.6000      0.1565938793 
 17.8000      0.2119485026 
 18.0000      0.2047081793 
 18.2000      0.1410374854 
 18.4000      0.0457559624 
 18.6000     -0.0459827472 
 18.8000     -0.1019219827 
 19.0000     -0.1057986932 
 19.2000     -0.0631971076 
 19.4000      0.0032613059 
 19.6000      0.0655115910 
 19.8000      0.1004898501 
 20.0000      0.0946179680 
 20.2000      0.0441627765 
 20.4000     -0.0440404675 
 20.6000     -0.1506253219 
 20.8000     -0.2445824564 
 21.0000     -0.2911814335 
 21.2000     -0.2654956257 
 21.4000     -0.1644381135 
 21.6000     -0.0101328586 
 21.8000      0.1571838722 
 22.0000      0.2927876017 
 22.2000      0.3616026072 
 22.4000      0.3482809345 
 22.6000      0.2609520349 
 22.8000      0.1278497249 
 23.0000     -0.0123959249 
 23.2000     -0.1236339261 
 23.4000     -0.1831678110 
 23.6000     -0.1865969713 
 23.8000     -0.1458345205 
 24.0000     -0.0829263501 
 24.2000     -0.0227576978 
 24.4000      0.0138572983 
 24.6000      0.0163839720 
 24.8000     -0.0114129103 
 25.0000     -0.0524810705 
 25.2000     -0.0838379761 
 25.4000     -0.0874828613 
 25.6000     -0.0588573059 
 25.8000     -0.0079731603 
 26.0000      0.0467416109 
 26.2000      0.0873469600 
 26.4000      0.1029593283 
 26.6000      0.0918310936 
 26.8000      0.0599720208 
 27.0000      0.0182873082 
 27.2000     -0.0206557136 
 27.4000     -0.0458708220 
 27.6000     -0.0506874254 
 27.8000     -0.0341629555 
 28.0000     -0.0008403698 
 28.2000      0.0406259244 
 28.4000      0.0792533693 
 28.6000      0.1038372475 
 28.8000      0.1056698740 
 29.0000      0.0815327826 
 29.2000      0.0355656633 
 29.4000     -0.0214714692 
 29.6000     -0.0756429728 
 29.8000     -0.1143819418 
 30.0000     -0.1300381417 
 30.2000     -0.1213533210 
 30.4000     -0.0931039000 
 30.6000     -0.0546029850 
 30.8000     -0.0172616454 
 31.0000      0.0087206473 
 31.2000      0.0178737545 
 31.4000      0.0116319135 
 31.6000     -0.0022210573 
 31.8000     -0.0129247688 
 32.0000     -0.0113928559 
 32.2000      0.0060401170 
 32.4000      0.0363041538 
 32.6000      0.0709526251 
 32.8000      0.0994138047 
 33.0000      0.1128446113 
 --------------------------
 Curve: 1-2  (Scale=1.000000  VarScale=Yes  Dis.Noz-to-Pl=0.000000  Lam=0.000000)  
<SMS_S>
 10.4000     -0.4734139483 
 10.6000     -0.2348436763 
 10.8000      0.1122807214 
 11.0000      0.4533615101 
 11.2000      0.6816359196 
 11.4000      0.7375906444 
 11.6000      0.6205483265 
 11.8000      0.3769127281 
 12.0000      0.0783838289 
 12.2000     -0.2000934464 
 12.4000     -0.3989001649 
 12.6000     -0.4862874951 
 12.8000     -0.4617065952 
 13.0000     -0.3493167324 
 13.2000     -0.1867062689 
 13.4000     -0.0156925318 
 13.6000      0.1231385669 
 13.8000      0.1962383184 
 14.0000      0.1875755916 
 14.2000      0.1098193881 
 14.4000      0.0049525764 
 14.6000     -0.0729375569 
 14.8000     -0.0858003948 
 15.0000     -0.0322933495 
 15.2000      0.0541441583 
 15.4000      0.1275611047 
 15.6000      0.1547484628 
 15.8000      0.1267399282 
 16.0000      0.0544021041 
 16.2000     -0.0413633460 
 16.4000     -0.1354008680 
 16.6000     -0.2007872131 
 16.8000     -0.2142609778 
 17.0000     -0.1659467377 
 17.2000     -0.0668045031 
 17.4000      0.0532505427 
 17.6000      0.1565938793 
 17.8000      0.2119485026 
 18.0000      0.2047081793 
 18.2000      0.1410374854 
 18.4000      0.0457559624 
 18.6000     -0.0459827472 
 18.8000     -0.1019219827 
 19.0000     -0.1057986932 
 19.2000     -0.0631971076 
 19.4000      0.0032613059 
 19.6000      0.0655115910 
 19.8000      0.1004898501 
 20.0000      0.0946179680 
 20.2000      0.0441627765 
 20.4000     -0.0440404675 
 20.6000     -0.1506253219 
 20.8000     -0.2445824564 
 21.0000     -0.2911814335 
 21.2000     -0.2654956257 
 21.4000     -0.1644381135 
 21.6000     -0.0101328586 
 21.8000      0.1571838722 
 22.0000      0.2927876017 
 22.2000      0.3616026072 
 22.4000      0.3482809345 
 22.6000      0.2609520349 
 22.8000      0.1278497249 
 23.0000     -0.0123959249 
 23.2000     -0.1236339261 
 23.4000     -0.1831678110 
 23.6000     -0.1865969713 
 23.8000     -0.1458345205 
 24.0000     -0.0829263501 
 24.2000     -0.0227576978 
 24.4000      0.0138572983 
 24.6000      0.0163839720 
 24.8000     -0.0114129103 
 25.0000     -0.0524810705 
 25.2000     -0.0838379761 
 25.4000     -0.0874828613 
 25.6000     -0.0588573059 
 25.8000     -0.0079731603 
 26.0000      0.0467416109 
 26.2000      0.0873469600 
 26.4000      0.1029593283 
 26.6000      0.0918310936 
 26.8000      0.0599720208 
 27.0000      0.0182873082 
 27.2000     -0.0206557136 
 27.4000     -0.0458708220 
 27.6000     -0.0506874254 
 27.8000     -0.0341629555 
 28.0000     -0.0008403698 
 28.2000      0.0406259244 
 28.4000      0.0792533693 
 28.6000      0.1038372475 
 28.8000      0.1056698740 
 29.0000      0.0815327826 
 29.2000      0.0355656633 
 29.4000     -0.0214714692 
 29.6000     -0.0756429728 
 29.8000     -0.1143819418 
 30.0000     -0.1300381417 
 30.2000     -0.1213533210 
 30.4000     -0.0931039000 
 30.6000     -0.0546029850 
 30.8000     -0.0172616454 
 31.0000      0.0087206473 
 31.2000      0.0178737545 
 31.4000      0.0116319135 
 31.6000     -0.0022210573 
 31.8000     -0.0129247688 
 32.0000     -0.0113928559 
</SMS_S>
 --------------------------
 Curve: 1-3  (Scale=1.000000  VarScale=Yes  Dis.Noz-to-Pl=0.000000  Lam=0.000000)  
  7.8000     -0.3105572012 
  8.0000     -0.4405109389 
  8.2000     -0.4494877208 
  8.4000     -0.3370434580 
  8.6000     -0.1465541289 
  8.8000      0.0554204788 
  9.0000      0.2061401231 
  9.2000      0.2629291449 
  9.4000      0.2061749967 
  9.6000      0.0415268243 
  9.8000     -0.1912589634 
 10.0000     -0.4144328191 
 10.2000     -0.5320137867 
 10.4000     -0.4734139483 
 10.6000     -0.2348436763 
 10.8000      0.1122807214 
 11.0000      0.4533615101 
 11.2000      0.6816359196 
 11.4000      0.7375906444 
 11.6000      0.6205483265 
 11.8000      0.3769127281 
 12.0000      0.0783838289 
 12.2000     -0.2000934464 
 12.4000     -0.3989001649 
 12.6000     -0.4862874951 
 12.8000     -0.4617065952 
 13.0000     -0.3493167324 
 13.2000     -0.1867062689 
 13.4000     -0.0156925318 
 13.6000      0.1231385669 
 13.8000      0.1962383184 
 14.0000      0.1875755916 
 14.2000      0.1098193881 
 14.4000      0.0049525764 
 14.6000     -0.0729375569 
 14.8000     -0.0858003948 
 15.0000     -0.0322933495 
 15.2000      0.0541441583 
 15.4000      0.1275611047 
 15.6000      0.1547484628 
 15.8000      0.1267399282 
 16.0000      0.0544021041 
 16.2000     -0.0413633460 
 16.4000     -0.1354008680 
 16.6000     -0.2007872131 
 16.8000     -0.2142609778 
 17.0000     -0.1659467377 
 17.2000     -0.0668045031 
 17.4000      0.0532505427 
 17.6000      0.1565938793 
 17.8000      0.2119485026 
 18.0000      0.2047081793 
 18.2000      0.1410374854 
 18.4000      0.0457559624 
 18.6000     -0.0459827472 
 18.8000     -0.1019219827 
 19.0000     -0.1057986932 
 19.2000     -0.0631971076 
 19.4000      0.0032613059 
 19.6000      0.0655115910 
 19.8000      0.1004898501 
 20.0000      0.0946179680 
 20.2000      0.0441627765 
 20.4000     -0.0440404675 
 20.6000     -0.1506253219 
 20.8000     -0.2445824564 
 21.0000     -0.2911814335 
 21.2000     -0.2654956257 
 21.4000     -0.1644381135 
 21.6000     -0.0101328586 
 21.8000      0.1571838722 
 22.0000      0.2927876017 
 22.2000      0.3616026072 
 22.4000      0.3482809345 
 22.6000      0.2609520349 
 22.8000      0.1278497249 
 23.0000     -0.0123959249 
 23.2000     -0.1236339261 
 23.4000     -0.1831678110 
 23.6000     -0.1865969713 
 23.8000     -0.1458345205 
 24.0000     -0.0829263501 
 24.2000     -0.0227576978 
 24.4000      0.0138572983 
 24.6000      0.0163839720 
 24.8000     -0.0114129103 
 25.0000     -0.0524810705 
 25.2000     -0.0838379761 
 25.4000     -0.0874828613 
 25.6000     -0.0588573059 
 25.8000     -0.0079731603 
 26.0000      0.0467416109 
 26.2000      0.0873469600 
 26.4000      0.1029593283 
 26.6000      0.0918310936 
 26.8000      0.0599720208 
 27.0000      0.0182873082 
 27.2000     -0.0206557136 
 27.4000     -0.0458708220 
 27.6000     -0.0506874254 
 27.8000     -0.0341629555 
 28.0000     -0.0008403698 
 28.2000      0.0406259244 
 28.4000      0.0792533693 
 28.6000      0.1038372475 
 28.8000      0.1056698740 
 29.0000      0.0815327826 
 29.2000      0.0355656633 
 29.4000     -0.0214714692 
 29.6000     -0.0756429728 
 29.8000     -0.1143819418 
 30.0000     -0.1300381417 
 30.2000     -0.1213533210 
 30.4000     -0.0931039000 
 30.6000     -0.0546029850 
 30.8000     -0.0172616454 
 31.0000      0.0087206473 
 31.2000      0.0178737545 
 31.4000      0.0116319135 
 31.6000     -0.0022210573 
 31.8000     -0.0129247688 
 32.0000     -0.0113928559 
 32.2000      0.0060401170 
 32.4000      0.0363041538 
 32.6000      0.0709526251 
 32.8000      0.0994138047 
 33.0000      0.1128446113 
 --------------------------
 Curve: 2-1  (Scale=1.000000  VarScale=Yes  Dis.Noz-to-Pl=0.000000  Lam=0.000000)  
<SMS_L>
  4.0000     -0.6608998269 
  4.2000     -0.4924879720 
  4.4000     -0.2345364754 
  4.6000      0.0280183298 
  4.8000      0.2329662648 
  5.0000      0.3557346915 
  5.2000      0.3986457393 
  5.4000      0.3740350803 
  5.6000      0.2974512437 
  5.8000      0.1924742679 
  6.0000      0.0955078007 
  6.2000      0.0478262425 
  6.4000      0.0741857606 
  6.6000      0.1624558405 
  6.8000      0.2626743154 
  7.0000      0.3104164045 
  7.2000      0.2602682797 
  7.4000      0.1086729898 
  7.6000     -0.1042117344 
  7.8000     -0.3105572012 
  8.0000     -0.4405109389 
  8.2000     -0.4494877208 
  8.4000     -0.3370434580 
  8.6000     -0.1465541289 
  8.8000      0.0554204788 
  9.0000      0.2061401231 
  9.2000      0.2629291449 
  9.4000      0.2061749967 
  9.6000      0.0415268243 
  9.8000     -0.1912589634 
 10.0000     -0.4144328191 
 10.2000     -0.5320137867 
 10.4000     -0.4734139483 
 10.6000     -0.2348436763 
 10.8000      0.1122807214 
 11.0000      0.4533615101 
 11.2000      0.6816359196 
 11.4000      0.7375906444 
 11.6000      0.6205483265 
 11.8000      0.3769127281 
 12.0000      0.0783838289 
 12.2000     -0.2000934464 
 12.4000     -0.3989001649 
 12.6000     -0.4862874951 
 12.8000     -0.4617065952 
 13.0000     -0.3493167324 
 13.2000     -0.1867062689 
 13.4000     -0.0156925318 
 13.6000      0.1231385669 
 13.8000      0.1962383184 
 14.0000      0.1875755916 
 14.2000      0.1098193881 
 14.4000      0.0049525764 
 14.6000     -0.0729375569 
 14.8000     -0.0858003948 
 15.0000     -0.0322933495 
 15.2000      0.0541441583 
 15.4000      0.1275611047 
 15.6000      0.1547484628 
 15.8000      0.1267399282 
 16.0000      0.0544021041 
 16.2000     -0.0413633460 
 16.4000     -0.1354008680 
 16.6000     -0.2007872131 
</SMS_L>
 --------------------------
 Curve: 2-2  (Scale=1.000000  VarScale=Yes  Dis.Noz-to-Pl=0.000000  Lam=0.000000)  
  3.6000     -0.5323708173 
  3.8000     -0.6746441012 
  4.0000     -0.6608998269 
  4.2000     -0.4924879720 
  4.4000     -0.2345364754 
  4.6000      0.0280183298 
  4.8000      0.2329662648 
  5.0000      0.3557346915 
  5.2000      0.3986457393 
  5.4000      0.3740350803 
  5.6000      0.2974512437 
  5.8000      0.1924742679 
  6.0000      0.0955078007 
  6.2000      0.0478262425 
  6.4000      0.0741857606 
  6.6000      0.1624558405 
  6.8000      0.2626743154 
  7.0000      0.3104164045 
  7.2000      0.2602682797 
  7.4000      0.1086729898 
  7.6000     -0.1042117344 
  7.8000     -0.3105572012 
  8.0000     -0.4405109389 
  8.2000     -0.4494877208 
  8.4000     -0.3370434580 
  8.6000     -0.1465541289 
  8.8000      0.0554204788 
  9.0000      0.2061401231 
  9.2000      0.2629291449 
  9.4000      0.2061749967 
  9.6000      0.0415268243 
  9.8000     -0.1912589634 
 10.0000     -0.4144328191 
 10.2000     -0.5320137867 
 10.4000     -0.4734139483 
 10.6000     -0.2348436763 
 10.8000      0.1122807214 
 11.0000      0.4533615101 
 11.2000      0.6816359196 
 11.4000      0.7375906444 
 11.6000      0.6205483265 
 11.8000      0.3769127281 
 12.0000      0.0783838289 
 12.2000     -0.2000934464 
 12.4000     -0.3989001649 
 12.6000     -0.4862874951 
 12.8000     -0.4617065952 
 13.0000     -0.3493167324 
 13.2000     -0.1867062689 
 13.4000     -0.0156925318 
 13.6000      0.1231385669 
 13.8000      0.1962383184 
 14.0000      0.1875755916 
 14.2000      0.1098193881 
 14.4000      0.0049525764 
 14.6000     -0.0729375569 
 14.8000     -0.0858003948 
 15.0000     -0.0322933495 
 15.2000      0.0541441583 
 15.4000      0.1275611047 
 15.6000      0.1547484628 
 15.8000      0.1267399282 
 16.0000      0.0544021041 
 16.2000     -0.0413633460 
 16.4000     -0.1354008680 
 16.6000     -0.2007872131 
 16.8000     -0.2142609778 
 17.0000     -0.1659467377 
 17.2000     -0.0668045031 
 17.4000      0.0532505427 
 17.6000      0.1565938793 
 17.8000      0.2119485026 
 18.0000      0.2047081793 
 18.2000      0.1410374854 
 18.4000      0.0457559624 
 --------------------------
 Curve: 2-3  (Scale=1.000000  VarScale=Yes  Dis.Noz-to-Pl=0.000000  Lam=0.000000)  
  3.6000     -0.5323708173 
  3.8000     -0.6746441012 
  4.0000     -0.6608998269 
  4.2000     -0.4924879720 
  4.4000     -0.2345364754 
  4.6000      0.0280183298 
  4.8000      0.2329662648 
  5.0000      0.3557346915 
  5.2000      0.3986457393 
  5.4000      0.3740350803 
  5.6000      0.2974512437 
  5.8000      0.1924742679 
  6.0000      0.0955078007 
  6.2000      0.0478262425 
  6.4000      0.0741857606 
  6.6000      0.1624558405 
  6.8000      0.2626743154 
  7.0000      0.3104164045 
  7.2000      0.2602682797 
  7.4000      0.1086729898 
  7.6000     -0.1042117344 
  7.8000     -0.3105572012 
  8.0000     -0.4405109389 
  8.2000     -0.4494877208 
  8.4000     -0.3370434580 
  8.6000     -0.1465541289 
  8.8000      0.0554204788 
  9.0000      0.2061401231 
  9.2000      0.2629291449 
  9.4000      0.2061749967 
  9.6000      0.0415268243 
  9.8000     -0.1912589634 
 10.0000     -0.4144328191 
 10.2000     -0.5320137867 
 10.4000     -0.4734139483 
 10.6000     -0.2348436763 
 10.8000      0.1122807214 
 11.0000      0.4533615101 
 11.2000      0.6816359196 
 11.4000      0.7375906444 
 11.6000      0.6205483265 
 11.8000      0.3769127281 
 12.0000      0.0783838289 
 12.2000     -0.2000934464 
 12.4000     -0.3989001649 
 12.6000     -0.4862874951 
 12.8000     -0.4617065952 
 13.0000     -0.3493167324 
 13.2000     -0.1867062689 
 13.4000     -0.0156925318 
 13.6000      0.1231385669 
 13.8000      0.1962383184 
 14.0000      0.1875755916 
 14.2000      0.1098193881 
 14.4000      0.0049525764 
 14.6000     -0.0729375569 
 14.8000     -0.0858003948 
 15.0000     -0.0322933495 
 15.2000      0.0541441583 
 15.4000      0.1275611047 
 15.6000      0.1547484628 
 15.8000      0.1267399282 
 16.0000      0.0544021041 
 16.2000     -0.0413633460 
 16.4000     -0.1354008680 
 16.6000     -0.2007872131 
 16.8000     -0.2142609778 
 17.0000     -0.1659467377 
 17.2000     -0.0668045031 
 17.4000      0.0532505427 
 17.6000      0.1565938793 
 17.8000      0.2119485026 
 18.0000      0.2047081793 
 18.2000      0.1410374854 
 18.4000      0.0457559624 
 --------------------------

