added all z matrix format

Ref/Molecules/BeH.xyz

@@ -0,0 +1,5 @@
+0,2
+Be
+H,1,RBEH
+
+RBEH=1.34380733

Ref/Molecules/C2H2.xyz

@@ -0,0 +1,10 @@
+0,1
+C
+C,1,CC
+X,2,1.,1,90.
+H,2,CH,3,90.,1,180.,0
+X,1,1.,2,90.,3,180.,0
+H,1,CH,5,90.,2,180.,0
+
+CC=1.1989086
+CH=1.06216907

Ref/Molecules/C2H4.xyz

@@ -0,0 +1,11 @@
+0,1
+C
+C,1,RCC
+H,1,RCH,2,HCC
+H,1,RCH,2,HCC,3,180.,0
+H,2,RCH,1,HCC,3,0.,0
+H,2,RCH,1,HCC,3,180.,0
+
+RCC=1.32718886
+RCH=1.08577456
+HCC=121.95017938

Ref/Molecules/C2H6.xyz

@@ -0,0 +1,13 @@
+0,1
+C
+C,1,AA
+H,1,AH,2,HAA
+H,1,AH,2,HAA,3,120.,0
+H,1,AH,2,HAA,3,-120.,0
+H,2,AH,1,HAA,3,180.,0
+H,2,AH,1,HAA,6,120.,0
+H,2,AH,1,HAA,6,-120.,0
+
+AA=1.53003633
+AH=1.09484731
+HAA=111.3741399

Ref/Molecules/CH.xyz

@@ -0,0 +1,5 @@
+0,2
+C
+H,1,RCH
+
+RCH=1.13062603

Ref/Molecules/CH2_1A1.xyz

@@ -0,0 +1,7 @@
+0,1
+C
+H,1,CH
+H,1,CH,2,HCH
+
+CH=1.11792921
+HCH=99.85526193

Ref/Molecules/CH2_3B1.xyz

@@ -0,0 +1,7 @@
+0,3
+C
+H,1,RCH
+H,1,RCH,2,HCH
+
+RCH=1.08097342
+HCH=133.83742404

Ref/Molecules/CH3.xyz

@@ -0,0 +1,6 @@
+0,2
+C
+H,1,CH
+H,1,CH,2,120.
+H,1,CH,2,120.,3,180.,0
+CH=1.08130823

Ref/Molecules/CH3Cl.xyz

@@ -0,0 +1,10 @@
+0,1
+C
+Cl,1,CCl
+H,1,CH,2,HCCl
+H,1,CH,2,HCCl,3,120.,0
+H,1,CH,2,HCCl,3,240.,0
+
+CCl=1.79885648
+CH=1.08881113
+HCCl=108.3077969

Ref/Molecules/CH3SH.xyz

@@ -0,0 +1,17 @@
+0,1
+C
+S,1,CS
+H,2,SH,1,CSH
+H,1,CHA,2,HACS,3,180.,0
+X,1,1.,2,XCS,3,0.,0
+H,1,CHB,5,HALF,2,90.,0
+H,1,CHB,5,HALF,2,-90.,0
+
+CS=1.82939003
+SH=1.34584251
+CHA=1.09139903
+CHB=1.09069821
+CSH=97.1035912
+HACS=106.02325623
+XCS=129.48465195
+HALF=55.21415843

Ref/Molecules/CH4.xyz

@@ -0,0 +1,8 @@
+0,1
+C
+H,1,RCH
+H,1,RCH,2,109.47122063
+H,1,RCH,2,109.47122063,3,109.47122063,1
+H,1,RCH,2,109.47122063,3,109.47122063,-1
+
+RCH=1.09185419

Ref/Molecules/CH4O.xyz

@@ -0,0 +1,17 @@
+0,1
+C
+O,1,AB
+H,1,AH3,2,H3AB
+H,2,BH9,1,H9BA,3,180.,0
+X,1,1.,2,BAH12,3,180.,0
+H,1,AH1,5,H1AH2,2,90.,0
+H,1,AH1,5,H1AH2,2,-90.,0
+
+AB=1.41526798
+AH1=1.10037418
+AH3=1.09348232
+BH9=0.96129158
+H1AH2=54.13726394
+BAH12=131.31510075
+H3AB=106.94071399
+H9BA=107.8511363

Ref/Molecules/CN.xyz

@@ -0,0 +1,5 @@
+0,2
+C
+N,1,R
+
+R=1.16945125

Ref/Molecules/CO.xyz

@@ -0,0 +1,5 @@
+0,1
+O
+C,1,RCO
+
+RCO=1.1309114

Ref/Molecules/CO2.xyz

@@ -0,0 +1,7 @@
+0,1
+C
+O,1,R
+X,1,1.,2,90.
+O,1,R,3,90.,2,180.,0
+
+R=1.16287946

Ref/Molecules/CS.xyz

@@ -0,0 +1,5 @@
+0,1
+C
+S,1,CS
+
+CS=1.54093216

Ref/Molecules/Cl2.xyz

@@ -0,0 +1,5 @@
+0,1
+Cl
+Cl,1,R
+
+R=2.01648224

Ref/Molecules/ClF.xyz

@@ -0,0 +1,5 @@
+0,1
+F
+Cl,1,R1
+
+R1=1.64275079

Ref/Molecules/ClO.xyz

@@ -0,0 +1,5 @@
+0,2
+Cl
+O,1,R
+
+R=1.59262773

Ref/Molecules/F2.xyz

@@ -0,0 +1,5 @@
+0,1
+F
+F,1,FF
+
+FF=1.38792514

Ref/Molecules/H2CO.xyz

@@ -0,0 +1,9 @@
+0,1
+O
+C,1,RCO
+H,2,RH,1,THETA
+H,2,RH,1,THETA,3,180.,0
+
+RCO=1.19995954
+THETA=122.47953272
+RH=1.1108676

Ref/Molecules/H2O.xyz

@@ -0,0 +1,7 @@
+0,1
+O
+H,1,OH
+H,1,OH,2,HOH
+
+OH=0.96210248
+HOH=103.71685008

Ref/Molecules/H2O2.xyz

@@ -0,0 +1,10 @@
+0,1
+O
+O,1,AA
+H,1,AH4,2,H4AA
+H,2,AH4,1,H4AA,3,H4AAH8,0
+
+AA=1.44582784
+AH4=0.9672488
+H4AA=100.44937014
+H4AAH8=112.33679746

Ref/Molecules/H2S.xyz

@@ -0,0 +1,8 @@
+0,1
+S
+X,1,1.
+H,1,R,2,A
+H,1,R,2,A,3,180.,0
+
+R=1.34531822
+A=46.20925632

Ref/Molecules/H3COH.xyz

@@ -0,0 +1,17 @@
+0,1
+C
+O,1,AB
+H,1,AH3,2,H3AB
+H,2,BH9,1,H9BA,3,180.,0
+X,1,1.,2,BAH12,3,180.,0
+H,1,AH1,5,H1AH2,2,90.,0
+H,1,AH1,5,H1AH2,2,-90.,0
+
+AB=1.41526798
+AH1=1.10037418
+AH3=1.09348232
+BH9=0.96129158
+H1AH2=54.13726394
+BAH12=131.31510075
+H3AB=106.94071399
+H9BA=107.8511363

Ref/Molecules/H3CSH.xyz

@@ -0,0 +1,17 @@
+0,1
+C
+S,1,CS
+H,2,SH,1,CSH
+H,1,CHA,2,HACS,3,180.,0
+X,1,1.,2,XCS,3,0.,0
+H,1,CHB,5,HALF,2,90.,0
+H,1,CHB,5,HALF,2,-90.,0
+
+CS=1.82939003
+SH=1.34584251
+CHA=1.09139903
+CHB=1.09069821
+CSH=97.1035912
+HACS=106.02325623
+XCS=129.48465195
+HALF=55.21415843

Ref/Molecules/HCN.xyz

@@ -0,0 +1,8 @@
+0,1
+C
+N,1,AB
+X,1,1.,2,90.
+H,1,AH,3,90.,2,180.,0
+
+AB=1.15174191
+AH=1.06658792

Ref/Molecules/HCO.xyz

@@ -0,0 +1,8 @@
+0,2
+C
+O,1,CO
+H,1,CH,2,HCO
+
+CO=1.17621067
+CH=1.12859543
+HCO=124.03532275

Ref/Molecules/HCl.xyz

@@ -0,0 +1,5 @@
+0,1
+Cl
+H,1,R
+
+R=1.28367324

Ref/Molecules/HF.xyz

@@ -0,0 +1,5 @@
+0,1
+F
+H,1,R
+
+R=0.91945793

Ref/Molecules/HOCl.xyz

@@ -0,0 +1,8 @@
+0,1
+O
+H,1,OH
+Cl,1,OCl,2,HOCl
+
+OH=0.96804646
+OCl=1.7074574
+HOCl=102.46612245

Ref/Molecules/Li2.xyz

@@ -0,0 +1,5 @@
+0,1
+Li
+Li,1,R
+
+R=2.72127987

Ref/Molecules/LiF.xyz

@@ -0,0 +1,5 @@
+0,1
+Li
+F,1,LiF
+
+LiF=1.56359565

Ref/Molecules/LiH.xyz

@@ -0,0 +1,5 @@
+0,1
+Li
+H,1,R
+
+R=1.61452972

Ref/Molecules/N2.xyz

@@ -0,0 +1,5 @@
+0,1
+N
+N,1,NN
+
+NN=1.0987918

Ref/Molecules/N2H4.xyz

@@ -0,0 +1,15 @@
+0,1
+N
+N,1,AA
+H,1,AH4,2,H4AA
+H,1,AH5,2,H5AA,3,H4AH5,1
+H,2,AH4,1,H4AA,3,H4AAH7,0
+H,2,AH5,1,H5AA,5,H4AH5,1
+
+AA=1.43687706
+AH4=1.01893091
+AH5=1.01495037
+H4AA=111.61361711
+H5AA=106.79854321
+H4AH5=106.64730213
+H4AAH7=27.6651151

Ref/Molecules/NH.xyz

@@ -0,0 +1,5 @@
+0,3
+N
+H,1,RNH
+
+RNH=1.0447328

Ref/Molecules/NH2.xyz

@@ -0,0 +1,7 @@
+0,2
+N
+H,1,RBH
+H,1,RBH,2,HBH
+
+RBH=1.03128471
+HBH=101.91770685

Ref/Molecules/NH3.xyz

@@ -0,0 +1,9 @@
+0,1
+N
+X,1,1.
+H,1,RNH,2,XNH
+H,1,RNH,2,XNH,3,120.,0
+H,1,RNH,2,XNH,3,240.,0
+
+RNH=1.01719433
+XNH=113.26166981

Ref/Molecules/NO.xyz

@@ -0,0 +1,5 @@
+0,2
+N
+O,1,r
+
+r=1.15122729

Ref/Molecules/Na2.xyz

@@ -0,0 +1,5 @@
+0,1
+Na
+Na,1,R
+
+R=3.0149584

Ref/Molecules/NaCl.xyz

@@ -0,0 +1,5 @@
+0,1
+Na
+Cl,1,NaCl
+
+NaCl=2.3607642

Ref/Molecules/O2.xyz

@@ -0,0 +1,5 @@
+0,3
+O
+O,1,r
+
+r=1.20639068

Ref/Molecules/OH.xyz

@@ -0,0 +1,5 @@
+0,2
+O
+H,1,ROH
+
+ROH=0.97613331

Ref/Molecules/P2.xyz

@@ -0,0 +1,5 @@
+0,1
+P
+P,1,PP
+
+PP=1.8953162

Ref/Molecules/PH2.xyz

@@ -0,0 +1,8 @@
+0,2
+P
+X,1,1.
+H,1,R,2,A
+H,1,R,2,A,3,180.,0
+
+R=1.42692167
+A=45.79311753

Ref/Molecules/PH3.xyz

@@ -0,0 +1,9 @@
+0,1
+P
+X,1,1.
+H,1,R,2,BETA
+H,1,R,2,BETA,3,120.,0
+H,1,R,2,BETA,3,-120.,0
+
+R=1.42205572
+BETA=122.9486097

Ref/Molecules/S2.xyz

@@ -0,0 +1,5 @@
+0,3
+S
+S,1,R
+
+R=1.91215538

Ref/Molecules/SO.xyz

@@ -0,0 +1,5 @@
+0,3
+O
+S,1,OS
+
+OS=1.49681906

Ref/Molecules/SO2.xyz

@@ -0,0 +1,7 @@
+0,1
+S
+O,1,SO
+O,1,SO,2,OSO
+
+SO=1.44255426
+OSO=119.22404594

Ref/Molecules/Si2.xyz

@@ -0,0 +1,5 @@
+0,3
+Si
+Si,1,R
+
+R=2.27042797

Ref/Molecules/Si2H6.xyz

@@ -0,0 +1,13 @@
+0,1
+Si
+Si,1,R
+H,1,SIH,2,SICC
+H,1,SIH,2,SICC,3,120.,0
+H,1,SIH,2,SICC,3,-120.,0
+H,2,SIH,1,SICC,3,180.,0
+H,2,SIH,1,SICC,6,120.,0
+H,2,SIH,1,SICC,6,-120.,0
+
+SICC=110.49912192
+SIH=1.48548901
+R=2.35421744

Ref/Molecules/SiH2_1A1.xyz

@@ -0,0 +1,8 @@
+0,1
+Si
+X,1,1.
+H,1,R,2,A
+H,1,R,2,A,3,180.,0
+
+R=1.52561661
+A=45.67372696

Ref/Molecules/SiH2_3B1.xyz

@@ -0,0 +1,8 @@
+0,3
+Si
+X,1,1.
+H,1,R,2,A
+H,1,R,2,A,3,180.,0
+
+R=1.48656291
+A=59.20730743

Ref/Molecules/SiH3.xyz

@@ -0,0 +1,9 @@
+0,2
+Si
+X,1,1.
+H,1,R,2,BETA
+H,1,R,2,BETA,3,120.,0
+H,1,R,2,BETA,3,-120.,0
+
+R=1.48480778
+BETA=107.89090342

Ref/Molecules/SiH4.xyz

@@ -0,0 +1,8 @@
+0,1
+Si
+H,1,R
+H,1,R,2,109.47122063
+H,1,R,2,109.47122063,3,120.,0
+H,1,R,2,109.47122063,3,-120.,0
+
+R=1.48241986

Ref/Molecules/SiO.xyz

@@ -0,0 +1,5 @@
+0,1
+Si
+O,1,sio
+
+sio=1.51282579

Ref/Molecules/bla

@@ -0,0 +1,57 @@
+pouet="
+BeH       
+C2H2      
+C2H4      
+C2H6      
+CH        
+CH2_1A1   
+CH2_3B1   
+CH3       
+CH3Cl     
+CH4       
+CN        
+CO        
+CO2       
+CS        
+Cl2       
+ClF       
+ClO       
+F2        
+H2CO      
+H2O       
+H2O2      
+H2S       
+H3COH     
+H3CSH     
+HCN       
+HCO       
+HCl       
+HF        
+HOCl      
+Li2       
+LiF       
+LiH       
+N2        
+N2H4      
+NH        
+NH2       
+NH3       
+NO        
+Na2       
+NaCl      
+O2        
+OH        
+P2        
+PH2       
+PH3       
+S2        
+SO        
+SO2       
+Si2       
+Si2H6     
+SiH2_1A1  
+SiH2_3B1  
+SiH3      
+SiH4      
+SiO       
+"

Ref/atomization_energies

@@ -0,0 +1,56 @@
+            val                full 
+BeH         212.50             212.50         
+C2H2        1685.16            1695.79
+C2H4        2348.65            2358.75
+C2H6        2971.49            2981.64  
+CH          350.91             351.60         
+CH2_1A1     755.71             757.45
+CH2_3B1     793.88             797.23
+CH3         1282.77            1287.21
+CH3Cl       1650.66            1656.17
+CH4         1752.56            1757.82
+CN          753.39             758.56
+CO          1083.14            1087.57
+CO2         1625.87            1633.95
+CS          715.40             719.47
+Cl2         247.16             248.22
+ClF         261.80             262.43
+ClO         270.00             271.20
+F2          162.15             162.31
+H2CO        1561.51            1567.43
+H2O         973.05             974.94
+H2O2        1124.05            1126.34
+H2S         766.92             768.72                                    
+H3COH       2141.49            2147.84                                  
+H3CSH       4016.15            4038.49                                  
+HCN         1303.41            1310.97                                   
+HCO         1164.33            1169.59                                   
+HCl         448.52             449.58                                    
+HF          592.09             593.02                                   
+HOCl        693.67             695.38                                   
+Li2         101.24             101.24                                    
+LiF         583.12             583.99                                    
+LiH         242.27             242.27                                    
+N2          951.59             955.82                                  
+N2H4        1827.15            1832.69                                  
+NH          346.38             347.02                                   
+NH2         761.30             762.95                                    
+NH3         1242.94            1245.99                                   
+NO          636.75             639.28                                  
+Na2         71.55              71.78                                     
+NaCl        411.98             412.96                                  
+O2          504.36             505.88                                  
+OH          447.50             448.30                                   
+P2          485.14             489.29                                   
+PH2         644.21             645.47                                    
+PH3         1010.33            1012.24                                   
+S2          431.42             433.94                                   
+SO          526.33             528.72                                   
+SO2         1086.86            1091.61                                   
+Si2         431.42             433.94                                    
+Si2H6       2626.11            2631.54                                 
+SiH2_1A1    642.99             643.11                                  
+SiH2_3B1    557.56             555.72                                  
+SiH3        954.30             953.44                                   
+SiH4        1358.08            1357.91                                 
+SiO         804.83             809.19