added Inputs_G1
This commit is contained in:
parent
4df2a3942f
commit
eb45ea6c9a
2
Ref/Inputs_G1/Al.xyz
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2
Ref/Inputs_G1/Al.xyz
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0,2
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Al
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2
Ref/Inputs_G1/B.xyz
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2
Ref/Inputs_G1/B.xyz
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@ -0,0 +1,2 @@
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0,2
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B
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2
Ref/Inputs_G1/Be.xyz
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2
Ref/Inputs_G1/Be.xyz
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0,1
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Be
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5
Ref/Inputs_G1/BeH.xyz
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5
Ref/Inputs_G1/BeH.xyz
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@ -0,0 +1,5 @@
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0,2
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Be
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H,1,RBEH
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RBEH=1.34380733
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2
Ref/Inputs_G1/C.xyz
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2
Ref/Inputs_G1/C.xyz
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@ -0,0 +1,2 @@
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0,3
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C
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Ref/Inputs_G1/C2H2
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9
Ref/Inputs_G1/C2H2
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@ -0,0 +1,9 @@
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C
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C 1 CC
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X 2 1. 1 90.
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H 2 CH 3 90. 1 180. 0
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X 1 1. 2 90. 3 180. 0
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H 1 CH 5 90. 2 180. 0
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CC=1.1989086
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CH=1.06216907
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10
Ref/Inputs_G1/C2H2.xyz
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10
Ref/Inputs_G1/C2H2.xyz
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@ -0,0 +1,10 @@
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0,1
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C
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C,1,CC
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X,2,1.,1,90.
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H,2,CH,3,90.,1,180.,0
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X,1,1.,2,90.,3,180.,0
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H,1,CH,5,90.,2,180.,0
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CC=1.1989086
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CH=1.06216907
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11
Ref/Inputs_G1/C2H4.xyz
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11
Ref/Inputs_G1/C2H4.xyz
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@ -0,0 +1,11 @@
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0,1
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C
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C,1,RCC
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H,1,RCH,2,HCC
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H,1,RCH,2,HCC,3,180.,0
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H,2,RCH,1,HCC,3,0.,0
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H,2,RCH,1,HCC,3,180.,0
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RCC=1.32718886
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RCH=1.08577456
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HCC=121.95017938
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13
Ref/Inputs_G1/C2H6.xyz
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13
Ref/Inputs_G1/C2H6.xyz
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@ -0,0 +1,13 @@
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0,1
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C
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C,1,AA
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H,1,AH,2,HAA
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H,1,AH,2,HAA,3,120.,0
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H,1,AH,2,HAA,3,-120.,0
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H,2,AH,1,HAA,3,180.,0
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H,2,AH,1,HAA,6,120.,0
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H,2,AH,1,HAA,6,-120.,0
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AA=1.53003633
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AH=1.09484731
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HAA=111.3741399
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5
Ref/Inputs_G1/CH.xyz
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5
Ref/Inputs_G1/CH.xyz
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@ -0,0 +1,5 @@
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0,2
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C
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H,1,RCH
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RCH=1.13062603
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7
Ref/Inputs_G1/CH2_1A1.xyz
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7
Ref/Inputs_G1/CH2_1A1.xyz
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@ -0,0 +1,7 @@
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0,1
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C
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H,1,CH
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H,1,CH,2,HCH
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CH=1.11792921
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HCH=99.85526193
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7
Ref/Inputs_G1/CH2_3B1.xyz
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7
Ref/Inputs_G1/CH2_3B1.xyz
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@ -0,0 +1,7 @@
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0,3
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C
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H,1,RCH
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H,1,RCH,2,HCH
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RCH=1.08097342
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HCH=133.83742404
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6
Ref/Inputs_G1/CH3.xyz
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6
Ref/Inputs_G1/CH3.xyz
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@ -0,0 +1,6 @@
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0,2
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C
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H,1,CH
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H,1,CH,2,120.
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H,1,CH,2,120.,3,180.,0
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CH=1.08130823
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10
Ref/Inputs_G1/CH3Cl.xyz
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10
Ref/Inputs_G1/CH3Cl.xyz
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0,1
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C
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Cl,1,CCl
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H,1,CH,2,HCCl
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H,1,CH,2,HCCl,3,120.,0
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H,1,CH,2,HCCl,3,240.,0
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CCl=1.79885648
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CH=1.08881113
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HCCl=108.3077969
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Ref/Inputs_G1/CH3SH.xyz
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17
Ref/Inputs_G1/CH3SH.xyz
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@ -0,0 +1,17 @@
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0,1
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C
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S,1,CS
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H,2,SH,1,CSH
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H,1,CHA,2,HACS,3,180.,0
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X,1,1.,2,XCS,3,0.,0
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H,1,CHB,5,HALF,2,90.,0
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H,1,CHB,5,HALF,2,-90.,0
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CS=1.82939003
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SH=1.34584251
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CHA=1.09139903
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CHB=1.09069821
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CSH=97.1035912
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HACS=106.02325623
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XCS=129.48465195
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HALF=55.21415843
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8
Ref/Inputs_G1/CH4.xyz
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8
Ref/Inputs_G1/CH4.xyz
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0,1
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C
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H,1,RCH
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H,1,RCH,2,109.47122063
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H,1,RCH,2,109.47122063,3,109.47122063,1
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H,1,RCH,2,109.47122063,3,109.47122063,-1
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RCH=1.09185419
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17
Ref/Inputs_G1/CH4O.xyz
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17
Ref/Inputs_G1/CH4O.xyz
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0,1
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C
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O,1,AB
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H,1,AH3,2,H3AB
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H,2,BH9,1,H9BA,3,180.,0
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X,1,1.,2,BAH12,3,180.,0
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H,1,AH1,5,H1AH2,2,90.,0
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H,1,AH1,5,H1AH2,2,-90.,0
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AB=1.41526798
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AH1=1.10037418
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AH3=1.09348232
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BH9=0.96129158
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H1AH2=54.13726394
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BAH12=131.31510075
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H3AB=106.94071399
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H9BA=107.8511363
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5
Ref/Inputs_G1/CN.xyz
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5
Ref/Inputs_G1/CN.xyz
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0,2
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C
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N,1,R
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R=1.16945125
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5
Ref/Inputs_G1/CO.xyz
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5
Ref/Inputs_G1/CO.xyz
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0,1
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O
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C,1,RCO
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RCO=1.1309114
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7
Ref/Inputs_G1/CO2.xyz
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7
Ref/Inputs_G1/CO2.xyz
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@ -0,0 +1,7 @@
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0,1
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C
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O,1,R
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X,1,1.,2,90.
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O,1,R,3,90.,2,180.,0
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R=1.16287946
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5
Ref/Inputs_G1/CS.xyz
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5
Ref/Inputs_G1/CS.xyz
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0,1
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C
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S,1,CS
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CS=1.54093216
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2
Ref/Inputs_G1/Cl.xyz
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2
Ref/Inputs_G1/Cl.xyz
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0,2
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Cl
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5
Ref/Inputs_G1/Cl2.xyz
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5
Ref/Inputs_G1/Cl2.xyz
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0,1
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Cl
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Cl,1,R
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R=2.01648224
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5
Ref/Inputs_G1/ClF.xyz
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5
Ref/Inputs_G1/ClF.xyz
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@ -0,0 +1,5 @@
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0,1
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F
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Cl,1,R1
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R1=1.64275079
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5
Ref/Inputs_G1/ClO.xyz
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5
Ref/Inputs_G1/ClO.xyz
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@ -0,0 +1,5 @@
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0,2
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Cl
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O,1,R
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R=1.59262773
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2
Ref/Inputs_G1/F.xyz
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2
Ref/Inputs_G1/F.xyz
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@ -0,0 +1,2 @@
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0,2
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F
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5
Ref/Inputs_G1/F2.xyz
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5
Ref/Inputs_G1/F2.xyz
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0,1
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F
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F,1,FF
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FF=1.38792514
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2
Ref/Inputs_G1/H.xyz
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2
Ref/Inputs_G1/H.xyz
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0,2
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H
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9
Ref/Inputs_G1/H2CO.xyz
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9
Ref/Inputs_G1/H2CO.xyz
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0,1
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O
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C,1,RCO
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H,2,RH,1,THETA
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H,2,RH,1,THETA,3,180.,0
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RCO=1.19995954
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THETA=122.47953272
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RH=1.1108676
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7
Ref/Inputs_G1/H2O.xyz
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7
Ref/Inputs_G1/H2O.xyz
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0,1
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O
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H,1,OH
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H,1,OH,2,HOH
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OH=0.96210248
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HOH=103.71685008
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10
Ref/Inputs_G1/H2O2.xyz
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10
Ref/Inputs_G1/H2O2.xyz
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0,1
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O
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O,1,AA
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H,1,AH4,2,H4AA
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H,2,AH4,1,H4AA,3,H4AAH8,0
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AA=1.44582784
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AH4=0.9672488
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H4AA=100.44937014
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H4AAH8=112.33679746
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8
Ref/Inputs_G1/H2S.xyz
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8
Ref/Inputs_G1/H2S.xyz
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0,1
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S
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X,1,1.
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H,1,R,2,A
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H,1,R,2,A,3,180.,0
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R=1.34531822
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A=46.20925632
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17
Ref/Inputs_G1/H3COH.xyz
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17
Ref/Inputs_G1/H3COH.xyz
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0,1
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C
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O,1,AB
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H,1,AH3,2,H3AB
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H,2,BH9,1,H9BA,3,180.,0
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X,1,1.,2,BAH12,3,180.,0
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H,1,AH1,5,H1AH2,2,90.,0
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H,1,AH1,5,H1AH2,2,-90.,0
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AB=1.41526798
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AH1=1.10037418
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AH3=1.09348232
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BH9=0.96129158
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H1AH2=54.13726394
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BAH12=131.31510075
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H3AB=106.94071399
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H9BA=107.8511363
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17
Ref/Inputs_G1/H3CSH.xyz
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17
Ref/Inputs_G1/H3CSH.xyz
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0,1
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C
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S,1,CS
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H,2,SH,1,CSH
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H,1,CHA,2,HACS,3,180.,0
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X,1,1.,2,XCS,3,0.,0
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H,1,CHB,5,HALF,2,90.,0
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H,1,CHB,5,HALF,2,-90.,0
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CS=1.82939003
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SH=1.34584251
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CHA=1.09139903
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CHB=1.09069821
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CSH=97.1035912
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HACS=106.02325623
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XCS=129.48465195
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HALF=55.21415843
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16
Ref/Inputs_G1/H3CSH.zmt
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16
Ref/Inputs_G1/H3CSH.zmt
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C
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S 1 CS
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H 2 SH 1 CSH
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H 1 CHA 2 HACS 3 180.
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X 1 1. 2 XCS 3 0.
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H 1 CHB 5 HALF 2 90.
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H 1 CHB 5 HALF 2 -90.
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CS 1.82939003
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SH 1.34584251
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CHA 1.09139903
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CHB 1.09069821
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CSH 97.1035912
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HACS 106.02325623
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XCS 129.48465195
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HALF 55.21415843
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8
Ref/Inputs_G1/HCN.xyz
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8
Ref/Inputs_G1/HCN.xyz
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0,1
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C
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N,1,AB
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X,1,1.,2,90.
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H,1,AH,3,90.,2,180.,0
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AB=1.15174191
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AH=1.06658792
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8
Ref/Inputs_G1/HCO.xyz
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8
Ref/Inputs_G1/HCO.xyz
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0,2
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C
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O,1,CO
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H,1,CH,2,HCO
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CO=1.17621067
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CH=1.12859543
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HCO=124.03532275
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5
Ref/Inputs_G1/HCl.xyz
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5
Ref/Inputs_G1/HCl.xyz
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0,1
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Cl
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H,1,R
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R=1.28367324
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5
Ref/Inputs_G1/HF.xyz
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5
Ref/Inputs_G1/HF.xyz
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0,1
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F
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H,1,R
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R=0.91945793
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8
Ref/Inputs_G1/HOCl.xyz
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8
Ref/Inputs_G1/HOCl.xyz
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0,1
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O
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H,1,OH
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Cl,1,OCl,2,HOCl
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OH=0.96804646
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OCl=1.7074574
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HOCl=102.46612245
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2
Ref/Inputs_G1/Li.xyz
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2
Ref/Inputs_G1/Li.xyz
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0,2
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Li
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5
Ref/Inputs_G1/Li2.xyz
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5
Ref/Inputs_G1/Li2.xyz
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0,1
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Li
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Li,1,R
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R=2.72127987
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5
Ref/Inputs_G1/LiF.xyz
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5
Ref/Inputs_G1/LiF.xyz
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0,1
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Li
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F,1,LiF
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LiF=1.56359565
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5
Ref/Inputs_G1/LiH.xyz
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5
Ref/Inputs_G1/LiH.xyz
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0,1
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Li
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H,1,R
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R=1.61452972
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2
Ref/Inputs_G1/Mg.xyz
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2
Ref/Inputs_G1/Mg.xyz
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@ -0,0 +1,2 @@
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0,1
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Mg
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2
Ref/Inputs_G1/N.xyz
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2
Ref/Inputs_G1/N.xyz
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0,4
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N
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5
Ref/Inputs_G1/N2.xyz
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5
Ref/Inputs_G1/N2.xyz
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0,1
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N
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N,1,NN
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NN=1.0987918
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15
Ref/Inputs_G1/N2H4
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15
Ref/Inputs_G1/N2H4
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0,1
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N
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N,1,AA
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H,1,AH4,2,H4AA
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H,1,AH5,2,H5AA,3,H4AH5,1
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H,2,AH4,1,H4AA,3,H4AAH7,0
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H,2,AH5,1,H5AA,5,H4AH5,1
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AA=1.43687706
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AH4=1.01893091
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AH5=1.01495037
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H4AA=111.61361711
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H5AA=106.79854321
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H4AH5=106.64730213
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H4AAH7=27.6651151
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15
Ref/Inputs_G1/N2H4.xyz
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15
Ref/Inputs_G1/N2H4.xyz
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0,1
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N
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N,1,AA
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H,1,AH4,2,H4AA
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H,1,AH5,2,H5AA,3,H4AH5,1
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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
|
5
Ref/Inputs_G1/NH.xyz
Normal file
5
Ref/Inputs_G1/NH.xyz
Normal file
@ -0,0 +1,5 @@
|
||||
0,3
|
||||
N
|
||||
H,1,RNH
|
||||
|
||||
RNH=1.0447328
|
7
Ref/Inputs_G1/NH2.xyz
Normal file
7
Ref/Inputs_G1/NH2.xyz
Normal file
@ -0,0 +1,7 @@
|
||||
0,2
|
||||
N
|
||||
H,1,RBH
|
||||
H,1,RBH,2,HBH
|
||||
|
||||
RBH=1.03128471
|
||||
HBH=101.91770685
|
9
Ref/Inputs_G1/NH3.xyz
Normal file
9
Ref/Inputs_G1/NH3.xyz
Normal file
@ -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
|
5
Ref/Inputs_G1/NO.xyz
Normal file
5
Ref/Inputs_G1/NO.xyz
Normal file
@ -0,0 +1,5 @@
|
||||
0,2
|
||||
N
|
||||
O,1,r
|
||||
|
||||
r=1.15122729
|
2
Ref/Inputs_G1/Na.xyz
Normal file
2
Ref/Inputs_G1/Na.xyz
Normal file
@ -0,0 +1,2 @@
|
||||
0,2
|
||||
Na
|
5
Ref/Inputs_G1/Na2.xyz
Normal file
5
Ref/Inputs_G1/Na2.xyz
Normal file
@ -0,0 +1,5 @@
|
||||
0,1
|
||||
Na
|
||||
Na,1,R
|
||||
|
||||
R=3.0149584
|
5
Ref/Inputs_G1/NaCl.xyz
Normal file
5
Ref/Inputs_G1/NaCl.xyz
Normal file
@ -0,0 +1,5 @@
|
||||
0,1
|
||||
Na
|
||||
Cl,1,NaCl
|
||||
|
||||
NaCl=2.3607642
|
2
Ref/Inputs_G1/O.xyz
Normal file
2
Ref/Inputs_G1/O.xyz
Normal file
@ -0,0 +1,2 @@
|
||||
0,3
|
||||
O
|
5
Ref/Inputs_G1/O2.xyz
Normal file
5
Ref/Inputs_G1/O2.xyz
Normal file
@ -0,0 +1,5 @@
|
||||
0,3
|
||||
O
|
||||
O,1,r
|
||||
|
||||
r=1.20639068
|
5
Ref/Inputs_G1/OH.xyz
Normal file
5
Ref/Inputs_G1/OH.xyz
Normal file
@ -0,0 +1,5 @@
|
||||
0,2
|
||||
O
|
||||
H,1,ROH
|
||||
|
||||
ROH=0.97613331
|
2
Ref/Inputs_G1/P.xyz
Normal file
2
Ref/Inputs_G1/P.xyz
Normal file
@ -0,0 +1,2 @@
|
||||
0,4
|
||||
P
|
5
Ref/Inputs_G1/P2.xyz
Normal file
5
Ref/Inputs_G1/P2.xyz
Normal file
@ -0,0 +1,5 @@
|
||||
0,1
|
||||
P
|
||||
P,1,PP
|
||||
|
||||
PP=1.8953162
|
8
Ref/Inputs_G1/PH2.xyz
Normal file
8
Ref/Inputs_G1/PH2.xyz
Normal file
@ -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
|
9
Ref/Inputs_G1/PH3.xyz
Normal file
9
Ref/Inputs_G1/PH3.xyz
Normal file
@ -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
|
2
Ref/Inputs_G1/S.xyz
Normal file
2
Ref/Inputs_G1/S.xyz
Normal file
@ -0,0 +1,2 @@
|
||||
0,3
|
||||
S
|
5
Ref/Inputs_G1/S2.xyz
Normal file
5
Ref/Inputs_G1/S2.xyz
Normal file
@ -0,0 +1,5 @@
|
||||
0,3
|
||||
S
|
||||
S,1,R
|
||||
|
||||
R=1.91215538
|
5
Ref/Inputs_G1/SO.xyz
Normal file
5
Ref/Inputs_G1/SO.xyz
Normal file
@ -0,0 +1,5 @@
|
||||
0,3
|
||||
O
|
||||
S,1,OS
|
||||
|
||||
OS=1.49681906
|
7
Ref/Inputs_G1/SO2.xyz
Normal file
7
Ref/Inputs_G1/SO2.xyz
Normal file
@ -0,0 +1,7 @@
|
||||
0,1
|
||||
S
|
||||
O,1,SO
|
||||
O,1,SO,2,OSO
|
||||
|
||||
SO=1.44255426
|
||||
OSO=119.22404594
|
2
Ref/Inputs_G1/Si.xyz
Normal file
2
Ref/Inputs_G1/Si.xyz
Normal file
@ -0,0 +1,2 @@
|
||||
0,3
|
||||
Si
|
5
Ref/Inputs_G1/Si2.xyz
Normal file
5
Ref/Inputs_G1/Si2.xyz
Normal file
@ -0,0 +1,5 @@
|
||||
0,3
|
||||
Si
|
||||
Si,1,R
|
||||
|
||||
R=2.27042797
|
13
Ref/Inputs_G1/Si2H6.xyz
Normal file
13
Ref/Inputs_G1/Si2H6.xyz
Normal file
@ -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
|
8
Ref/Inputs_G1/SiH2_1A1.xyz
Normal file
8
Ref/Inputs_G1/SiH2_1A1.xyz
Normal file
@ -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
|
8
Ref/Inputs_G1/SiH2_3B1.xyz
Normal file
8
Ref/Inputs_G1/SiH2_3B1.xyz
Normal file
@ -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
|
9
Ref/Inputs_G1/SiH3.xyz
Normal file
9
Ref/Inputs_G1/SiH3.xyz
Normal file
@ -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
|
8
Ref/Inputs_G1/SiH4.xyz
Normal file
8
Ref/Inputs_G1/SiH4.xyz
Normal file
@ -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
|
5
Ref/Inputs_G1/SiO.xyz
Normal file
5
Ref/Inputs_G1/SiO.xyz
Normal file
@ -0,0 +1,5 @@
|
||||
0,1
|
||||
Si
|
||||
O,1,sio
|
||||
|
||||
sio=1.51282579
|
56
Ref/Inputs_G1/atomization_energies
Normal file
56
Ref/Inputs_G1/atomization_energies
Normal file
@ -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
|
12
Ref/Inputs_G1/create_ezfio_from_g09_xyz.sh
Executable file
12
Ref/Inputs_G1/create_ezfio_from_g09_xyz.sh
Executable file
@ -0,0 +1,12 @@
|
||||
source ~/.bashrc
|
||||
. ~/qp2/quantum_package.rc
|
||||
|
||||
basis=$1
|
||||
|
||||
for i in *.xyz
|
||||
do
|
||||
comand=`qp_create_ezfio_from_g09_zmat $i $1`
|
||||
echo $comand
|
||||
eval $comand
|
||||
done
|
||||
|
17
Ref/Inputs_G1/list_atoms
Normal file
17
Ref/Inputs_G1/list_atoms
Normal file
@ -0,0 +1,17 @@
|
||||
list_atom="
|
||||
Al
|
||||
Be
|
||||
B
|
||||
Cl
|
||||
C
|
||||
F
|
||||
H
|
||||
Li
|
||||
Mg
|
||||
Na
|
||||
N
|
||||
O
|
||||
P
|
||||
Si
|
||||
S
|
||||
"
|
57
Ref/Inputs_G1/list_molecules
Normal file
57
Ref/Inputs_G1/list_molecules
Normal file
@ -0,0 +1,57 @@
|
||||
list_mol="
|
||||
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
|
||||
"
|
91
Ref/Inputs_G1/qp_create_ezfio_from_g09_zmat
Executable file
91
Ref/Inputs_G1/qp_create_ezfio_from_g09_zmat
Executable file
@ -0,0 +1,91 @@
|
||||
#!/usr/bin/env python2
|
||||
"""
|
||||
convert zmatrix and input for spin multiplicity and charge from the SI of
|
||||
J. Chem. Phys. 131, 154112 (2009); https://doi.org/10.1063/1.3247288
|
||||
|
||||
into a zmatrix usable by the QP, and spits the correct command to execute
|
||||
Usage:
|
||||
qp_create_ezfio_from_g09_zmat g09_zmat basis
|
||||
|
||||
Produces the ezfio folder g09_zmat.ezfio
|
||||
|
||||
"""
|
||||
|
||||
import sys
|
||||
import os
|
||||
import subprocess
|
||||
|
||||
|
||||
try:
|
||||
import qp_path
|
||||
except ImportError:
|
||||
print "source .quantum_package.rc"
|
||||
raise
|
||||
try:
|
||||
QP_ROOT = os.environ["QP_ROOT"]
|
||||
QP_EZFIO = os.environ["QP_EZFIO"]
|
||||
except KeyError:
|
||||
print "Error: QP_ROOT environment variable not found."
|
||||
sys.exit(1)
|
||||
else:
|
||||
sys.path = [QP_EZFIO + "/Python",
|
||||
QP_ROOT + "/install/resultsFile",
|
||||
QP_ROOT + "/install",
|
||||
QP_ROOT + "/scripts"] + sys.path
|
||||
|
||||
|
||||
|
||||
def findall(sub, string):
|
||||
"""
|
||||
>>> text = "Allowed Hello Hollow"
|
||||
>>> tuple(findall('ll', text))
|
||||
(1, 10, 16)
|
||||
"""
|
||||
index = 0 - len(sub)
|
||||
try:
|
||||
while True:
|
||||
index = string.index(sub, index + len(sub))
|
||||
yield index
|
||||
except ValueError:
|
||||
pass
|
||||
|
||||
filepath = sys.argv[1]
|
||||
basis = sys.argv[2]
|
||||
icount = 0
|
||||
zmat = []
|
||||
with open(filepath, "r") as fp:
|
||||
cipsi = []
|
||||
for line in fp:
|
||||
if (icount == 0 ):
|
||||
a=line.split(',')
|
||||
charge = int(a[0])
|
||||
spin = int(a[1])
|
||||
else:
|
||||
a=line.split()
|
||||
if(len(a)>0):
|
||||
n=a[0].count(',')
|
||||
if(n > 6):
|
||||
listfind=list(findall(',', a[0]))
|
||||
char=a[0]
|
||||
a[0]=char[0:listfind[n-1]]
|
||||
|
||||
b=a[0].replace(',', ' ')
|
||||
b=b.replace('=', ' ')
|
||||
zmat.append(b)
|
||||
else:
|
||||
b=" "
|
||||
zmat.append(b)
|
||||
|
||||
icount += 1
|
||||
|
||||
c = filepath.split('.')
|
||||
file_origin = c[0]
|
||||
ezfio = file_origin+".ezfio"
|
||||
zmat_file = file_origin+".zmt"
|
||||
file_zmat = open(zmat_file,"w+")
|
||||
for l in zmat:
|
||||
file_zmat.write(l +'\n')
|
||||
|
||||
command="qp_create_ezfio -m %s -c %s -b %s -o %s %s" % (spin,charge,basis,ezfio,zmat_file)
|
||||
print command
|
||||
#os.system(command)
|
56
Ref/Inputs_G1/script_G2_VD.sh
Normal file
56
Ref/Inputs_G1/script_G2_VD.sh
Normal file
@ -0,0 +1,56 @@
|
||||
#!/bin/bash
|
||||
|
||||
# jobname:
|
||||
#SBATCH -J D
|
||||
|
||||
# initial working directory:
|
||||
#SBATCH -D ./
|
||||
|
||||
# standard output and error:
|
||||
#SBATCH -o ./test.out.%j
|
||||
#SBATCH -e ./test.err.%j
|
||||
|
||||
# queue or partition:
|
||||
#SBATCH --partition=p.48h
|
||||
|
||||
# Number of nodes and cores:
|
||||
#SBATCH --nodes=1
|
||||
#SBATCH --ntasks=1
|
||||
#SBATCH --tasks-per-node=1
|
||||
#SBATCH --cpus-per-task=40
|
||||
|
||||
# mail:
|
||||
#SBATCH --mail-type=end,fail
|
||||
#SBATCH --mail-user=e.giner@fkf.mpg.de
|
||||
|
||||
# wall clock limit:
|
||||
#SBATCH --time=47:58:00
|
||||
|
||||
# run the program:
|
||||
|
||||
module purge
|
||||
source ~/.bashrc
|
||||
. ~/qp2/quantum_package.rc
|
||||
|
||||
#export OMP_NUM_THREADS=1
|
||||
|
||||
export OMP_NUM_THREADS=40 # 40 coeurs
|
||||
export OMP_PROC_BIND=false
|
||||
|
||||
############################################################################
|
||||
|
||||
|
||||
for i in *ezfio
|
||||
do
|
||||
ezfio=$i
|
||||
|
||||
qp_run scf $ezfio | tee ${ezfio}.scf_1.out
|
||||
qp_set_frozen_core ${ezfio}
|
||||
qp_run cis $ezfio | tee ${ezfio}.cis.out
|
||||
qp_run save_natorb $ezfio | tee ${ezfio}.natorb.out
|
||||
qp_run scf $ezfio | tee ${ezfio}.scf_1.out
|
||||
qp_run scf $ezfio | tee ${ezfio}.scf_2.out
|
||||
qp_run all_mu_of_r_corrections ${ezfio} | tee ${ezfio}.DFT.out
|
||||
|
||||
done
|
||||
|
16
Ref/Inputs_G1/test
Normal file
16
Ref/Inputs_G1/test
Normal file
@ -0,0 +1,16 @@
|
||||
o
|
||||
o 1 oo
|
||||
h 1 ho 2 hoo
|
||||
h 2 ho 1 hoo 3 dih
|
||||
|
||||
oo 1.475
|
||||
ho 0.95
|
||||
hoo 94.8
|
||||
dih 119.8
|
||||
|
||||
0,1
|
||||
O
|
||||
C,1,RCO
|
||||
|
||||
RCO=1.1309114
|
||||
|
Loading…
Reference in New Issue
Block a user