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Merge pull request #2 from kncrabtree/dev
Merge 3d plotting from dev
2 parents b92be8d + 3486b93 commit b08df90

19 files changed

+615
-124
lines changed

‎README.md

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‎examples/ac-ala-ome-3d/ac-ala-ome-ab.png

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‎examples/ac-ala-ome-3d/ac-ala-ome-ac.png

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‎examples/ac-ala-ome-3d/ac-ala-ome-bc.png

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‎examples/ac-ala-ome-3d/ac-ala-ome-moments.csv

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param,value,unit,comment
2+
,ac-ala-ome,,
3+
A,3014.4996856980315,MHz,PAM Rotational Constant
4+
B,675.2219162045554,MHz,PAM Rotational Constant
5+
C,599.4919450575092,MHz,PAM Rotational Constant
6+
A,0.10055288601349775,cm-1,PAM Rotational Constant
7+
B,0.022522978753673498,cm-1,PAM Rotational Constant
8+
C,0.01999689882316883,cm-1,PAM Rotational Constant
9+
Paa,711.9131844379058,amu A^2,PAM Second Moment
10+
Pbb,131.0989916355448,amu A^2,PAM Second Moment
11+
Pcc,36.550390296439616,amu A^2,PAM Second Moment
12+
Delta,-73.10078059287923,amu A^2,PAM Intertial Defect
13+
Rotor,[0 1 2 3],index,Atoms in rotor
14+
A (rotor),267291.31567588076,MHz,Rotational Constant of Rotor Atoms
15+
B (rotor),261017.65773134428,MHz,Rotational Constant of Rotor Atoms
16+
C (rotor),160441.13391185226,MHz,Rotational Constant of Rotor Atoms
17+
A (rotor),8.91587858677488,cm-1,Rotational Constant of Rotor Atoms
18+
B (rotor),8.706611883189678,cm-1,Rotational Constant of Rotor Atoms
19+
C (rotor),5.351740166587255,cm-1,Rotational Constant of Rotor Atoms
20+
I_alpha,3.1499341647578722,amu A^2,Rotor Moment of Inertia
21+
lambda_a,-0.7141760180779305,,Direction Cosine of Rotor
22+
lambda_b,0.683823335128577,,Direction Cosine of Rotor
23+
lambda_c,-0.14945989942449822,,Direction Cosine of Rotor
24+
rho_a,-0.013418525097259696,,Component of rho Axis
25+
rho_b,0.0028778935391006867,,Component of rho Axis
26+
rho_c,-0.000558460312698358,,Component of rho Axis
27+
r,0.988365372997339,,r Parameter for F Calculation
28+
rho_Ra,-0.0,rad,Rotation Angle for PAM-RAM Transformation
29+
rho_Rb,0.04065957171441308,rad,Rotation Angle for PAM-RAM Transformation
30+
rho_Rc,0.2095295154889786,rad,Rotation Angle for PAM-RAM Transformation
31+
rho_Ra,-0.0,deg,Rotation Angle for PAM-RAM Transformation
32+
rho_Rb,2.3296218560453705,deg,Rotation Angle for PAM-RAM Transformation
33+
rho_Rc,12.005156920939486,deg,Rotation Angle for PAM-RAM Transformation
34+
theta_a,0.6999661528976606,rad,Total Rotaton Angle between Rotor and Principal Axis
35+
theta_b,0.7296476179181494,rad,Total Rotaton Angle between Rotor and Principal Axis
36+
theta_c,0.9887677879381076,rad,Total Rotaton Angle between Rotor and Principal Axis
37+
theta_a,40.10510636304483,deg,Total Rotaton Angle between Rotor and Principal Axis
38+
theta_b,41.80572903848402,deg,Total Rotaton Angle between Rotor and Principal Axis
39+
theta_c,56.65222116733995,deg,Total Rotaton Angle between Rotor and Principal Axis
40+
rho,0.013735026935868927,,Magnitude of rho Vector
41+
F,162329.78035773843,MHz,Torsion-Rotational Constant
42+
A_ram,2946.095960105277,MHz,RAM Rotational Constant
43+
B_ram,660.4560949958524,MHz,RAM Rotational Constant
44+
C_ram,598.9982831585143,MHz,RAM Rotational Constant
45+
D_ab,626.841858789665,MHz,RAM Off-Diagonal Rotational Constant
46+
D_bc,2.8653336259398996,MHz,RAM Off-Diagonal Rotational Constant
47+
D_ac,-121.63976732144464,MHz,RAM Off-Diagonal Rotational Constant
48+
F,5.4147386308743775,cm-1,Torsion-Rotational Constant
49+
A_ram,0.09827118332994476,cm-1,RAM Rotational Constant
50+
B_ram,0.022030443974539626,cm-1,RAM Rotational Constant
51+
C_ram,0.01998043203470163,cm-1,RAM Rotational Constant
52+
D_ab,0.020909193745950242,cm-1,RAM Off-Diagonal Rotational Constant
53+
D_bc,9.557724183774828e-05,cm-1,RAM Off-Diagonal Rotational Constant
54+
D_ac,-0.004057465892669142,cm-1,RAM Off-Diagonal Rotational Constant
55+
C0,12.0,amu,"3.32365192,-1.16935045,0.08424121"
56+
H1,1.007825031898,amu,"4.10229813,-0.75980810,0.72296781"
57+
H2,1.007825031898,amu,"2.90661460,-2.05856497,0.55011414"
58+
H3,1.007825031898,amu,"3.78339649,-1.43989281,-0.86328640"
59+
C4,12.0,amu,"2.29689706,-0.09317616,-0.17147326"
60+
N5,14.00307400425,amu,"1.02682532,-0.39656758,0.20413179"
61+
H6,1.007825031898,amu,"0.77952717,-1.31471725,0.53591880"
62+
O7,15.99491461926,amu,"2.58665325,0.98477263,-0.67825498"
63+
C8,12.0,amu,"-0.05776364,0.52023172,-0.04610548"
64+
H9,1.007825031898,amu,"0.05807180,0.94708038,-1.04316762"
65+
C10,12.0,amu,"-1.34150837,-0.27485575,0.00000762"
66+
O11,15.99491461926,amu,"-1.43118280,-1.42290114,0.38285257"
67+
O12,15.99491461926,amu,"-2.38057051,0.46365268,-0.41000232"
68+
C13,12.0,amu,"-3.64438936,-0.21733811,-0.35062348"
69+
H14,1.007825031898,amu,"-4.37485860,0.49862347,-0.70667044"
70+
H15,1.007825031898,amu,"-3.86365744,-0.51664849,0.67036013"
71+
H16,1.007825031898,amu,"-3.62748805,-1.09877190,-0.98519757"
72+
C17,12.0,amu,"-0.09734690,1.65876083,0.97310412"
73+
H18,1.007825031898,amu,"0.84718553,2.19420969,0.92977594"
74+
H19,1.007825031898,amu,"-0.23460427,1.25645631,1.97597886"
75+
H20,1.007825031898,amu,"-0.91013821,2.34526049,0.74797874"
76+
f_a,0.9262272280381801,,Fractional abundance of this isotopologue

‎examples/ac-ala-ome-3d/ac-ala-ome.xyz

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C -3.348876 -1.104102 0.092003
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H -4.124123 -0.653389 0.706687
5+
H -2.951861 -1.980189 0.598472
6+
H -3.807012 -1.406270 -0.846705
7+
C -2.300341 -0.058951 -0.201255
8+
N -1.038835 -0.369446 0.196744
9+
H -0.811135 -1.277021 0.569166
10+
O -2.566272 1.001572 -0.755630
11+
C 0.064492 0.515668 -0.083819
12+
H -0.036365 0.901676 -1.098992
13+
C 1.33273 -0.300295 0.006002
14+
O 1.398166 -1.432430 0.437984
15+
O 2.388304 0.400748 -0.426959
16+
C 3.638670 -0.300308 -0.328889
17+
H 4.384914 0.386211 -0.709372
18+
H 3.845167 -0.559805 0.705564
19+
H 3.60964 -1.207538 -0.925535
20+
C 0.118349 1.695699 0.886351
21+
H -0.815639 2.246160 0.812979
22+
H 0.241044 1.334061 1.906454
23+
H 0.945434 2.356851 0.638558

‎examples/acetaldehyde-3d/acetaldehyde-ab.png

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‎examples/acetaldehyde-3d/acetaldehyde-ac.png

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‎examples/acetaldehyde-3d/acetaldehyde-bc.png

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‎examples/acetaldehyde-3d/acetaldehyde-moments.csv

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param,value,unit,comment
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,acetaldehyde,,
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A,56847.187226472546,MHz,PAM Rotational Constant
4+
B,10126.320275093807,MHz,PAM Rotational Constant
5+
C,9076.514014305507,MHz,PAM Rotational Constant
6+
A,1.896218057175826,cm-1,PAM Rotational Constant
7+
B,0.33777768602483677,cm-1,PAM Rotational Constant
8+
C,0.3027599184735163,cm-1,PAM Rotational Constant
9+
Paa,48.348596977334196,amu A^2,PAM Second Moment
10+
Pbb,7.33126076815131,amu A^2,PAM Second Moment
11+
Pcc,1.5588714230521958,amu A^2,PAM Second Moment
12+
Delta,-3.11774284610439,amu A^2,PAM Intertial Defect
13+
Rotor,[1 4 5 6],index,Atoms in rotor
14+
A (rotor),267664.4874165015,MHz,Rotational Constant of Rotor Atoms
15+
B (rotor),257627.48975806867,MHz,Rotational Constant of Rotor Atoms
16+
C (rotor),158361.37534467614,MHz,Rotational Constant of Rotor Atoms
17+
A (rotor),8.928326256176248,cm-1,Rotational Constant of Rotor Atoms
18+
B (rotor),8.593528051932136,cm-1,Rotational Constant of Rotor Atoms
19+
C (rotor),5.282366888118184,cm-1,Rotational Constant of Rotor Atoms
20+
I_alpha,3.191302222789304,amu A^2,Rotor Moment of Inertia
21+
lambda_a,-0.9205061977077206,,Direction Cosine of Rotor
22+
lambda_b,0.39072796160706763,,Direction Cosine of Rotor
23+
lambda_c,-2.4654801908661045e-07,,Direction Cosine of Rotor
24+
rho_a,-0.3304352974349079,,Component of rho Axis
25+
rho_b,0.024984858025235254,,Component of rho Axis
26+
rho_c,-1.4130949201270074e-08,,Component of rho Axis
27+
r,0.6860699781225276,,r Parameter for F Calculation
28+
rho_Ra,-0.0,rad,Rotation Angle for PAM-RAM Transformation
29+
rho_Rb,4.264292342655292e-08,rad,Rotation Angle for PAM-RAM Transformation
30+
rho_Rc,0.07539673184145645,rad,Rotation Angle for PAM-RAM Transformation
31+
rho_Ra,-0.0,deg,Rotation Angle for PAM-RAM Transformation
32+
rho_Rb,2.4432595384410292e-06,deg,Rotation Angle for PAM-RAM Transformation
33+
rho_Rc,4.319914523595083,deg,Rotation Angle for PAM-RAM Transformation
34+
theta_a,0.3907279616071454,rad,Total Rotaton Angle between Rotor and Principal Axis
35+
theta_b,0.9205061977077537,rad,Total Rotaton Angle between Rotor and Principal Axis
36+
theta_c,0.9999999999999697,rad,Total Rotaton Angle between Rotor and Principal Axis
37+
theta_a,22.387063137839096,deg,Total Rotaton Angle between Rotor and Principal Axis
38+
theta_b,52.74112014428922,deg,Total Rotaton Angle between Rotor and Principal Axis
39+
theta_c,57.29577951308059,deg,Total Rotaton Angle between Rotor and Principal Axis
40+
rho,0.3313785281538884,,Magnitude of rho Vector
41+
F,230823.93982322578,MHz,Torsion-Rotational Constant
42+
A_ram,56685.68508584902,MHz,RAM Rotational Constant
43+
B_ram,10097.55152714237,MHz,RAM Rotational Constant
44+
C_ram,9076.5140143055,MHz,RAM Rotational Constant
45+
D_ab,4282.032450784462,MHz,RAM Off-Diagonal Rotational Constant
46+
D_bc,1.6271043664738374e-05,MHz,RAM Off-Diagonal Rotational Constant
47+
D_ac,-0.002421834175687916,MHz,RAM Off-Diagonal Rotational Constant
48+
F,7.6994578637207,cm-1,Torsion-Rotational Constant
49+
A_ram,1.890830925634861,cm-1,RAM Rotational Constant
50+
B_ram,0.3368180638867963,cm-1,RAM Rotational Constant
51+
C_ram,0.3027599184735161,cm-1,RAM Rotational Constant
52+
D_ab,0.14283322800550444,cm-1,RAM Off-Diagonal Rotational Constant
53+
D_bc,5.427435957958079e-10,cm-1,RAM Off-Diagonal Rotational Constant
54+
D_ac,-8.07836925533302e-08,cm-1,RAM Off-Diagonal Rotational Constant
55+
C0,12.0,amu,"-0.12530134,0.42127125,-0.00000075"
56+
C1,12.0,amu,"1.26115353,-0.16606288,-0.00000048"
57+
O2,15.99491461926,amu,"-1.14548087,-0.23236526,0.00000057"
58+
H3,1.007825031898,amu,"-0.16967101,1.52798162,-0.00000329"
59+
H4,1.007825031898,amu,"1.21221079,-1.25343619,-0.00017596"
60+
H5,1.007825031898,amu,"1.80627829,0.18712934,0.87951489"
61+
H6,1.007825031898,amu,"1.80639719,0.18740814,-0.87933011"
62+
f_a,0.9759673366532864,,Fractional abundance of this isotopologue

‎examples/acetaldehyde-3d/acetaldehyde.xyz

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7
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C 0.2318720 0.4020210 -0.0000010
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C -1.1692990 -0.1492850 -0.0000010
5+
O 1.2348180 -0.2777630 0.0000010
6+
H 0.3048290 1.5072150 -0.0000040
7+
H -1.1484750 -1.2375600 -0.0001760
8+
H -1.7051140 0.2178780 0.8795140
9+
H -1.7052250 0.2181590 -0.8793310

‎examples/ocs/ocs-ab.png

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‎examples/ocs/ocs-ac.png

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‎examples/ocs/ocs-all.csv

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param,Parent,C0-13,"C0-13,O1-18",O1-18,"C0-13,O1-17",O1-17,"C0-13,S2-34","C0-13,O1-18,S2-34","O1-18,S2-34","C0-13,O1-17,S2-34","O1-17,S2-34",S2-34,"C0-13,S2-33","C0-13,O1-18,S2-33","O1-18,S2-33","C0-13,O1-17,S2-33","O1-17,S2-33",S2-33,"C0-13,S2-36","O1-18,S2-36","O1-17,S2-36",S2-36,unit
2+
A,inf,inf,inf,inf,inf,inf,inf,inf,inf,inf,inf,inf,inf,inf,inf,inf,inf,inf,inf,inf,inf,inf,MHz
3+
B,6003.866507944678,5984.529246825188,5617.456123682704,5631.117986385586,5791.83970900818,5808.0741948626655,5836.254713246248,5473.154301633295,5488.097294131159,5645.657280717991,5663.28010141148,5857.097574564944,5908.158016389323,5543.133766347158,5557.448334906332,5716.5474677395305,5733.489945988775,5928.263749361024,5703.407958253463,5359.988311272015,5533.590246074681,5725.647440772762,MHz
4+
C,6003.866507944678,5984.529246825188,5617.456123682704,5631.117986385586,5791.83970900818,5808.0741948626655,5836.254713246248,5473.154301633295,5488.097294131159,5645.657280717991,5663.28010141148,5857.097574564944,5908.158016389323,5543.133766347158,5557.448334906332,5716.5474677395305,5733.489945988775,5928.263749361024,5703.407958253463,5359.988311272015,5533.590246074681,5725.647440772762,MHz
5+
A,inf,inf,inf,inf,inf,inf,inf,inf,inf,inf,inf,inf,inf,inf,inf,inf,inf,inf,inf,inf,inf,inf,cm-1
6+
B,0.20026742994130553,0.19962240834041223,0.18737816692115397,0.18783387760827477,0.19319497720680417,0.19373650136531004,0.19467650227699348,0.1825647762504184,0.18306322082762866,0.18831885626415562,0.18890669028810192,0.19537174529470464,0.19707493830246134,0.18489903993339143,0.18537652254435072,0.1906834983733824,0.19124863861614472,0.19774559336516143,0.1902452115140756,0.17878996513221207,0.18458070236292204,0.1909870408004981,cm-1
7+
C,0.20026742994130553,0.19962240834041223,0.18737816692115397,0.18783387760827477,0.19319497720680417,0.19373650136531004,0.19467650227699348,0.1825647762504184,0.18306322082762866,0.18831885626415562,0.18890669028810192,0.19537174529470464,0.19707493830246134,0.18489903993339143,0.18537652254435072,0.1906834983733824,0.19124863861614472,0.19774559336516143,0.1902452115140756,0.17878996513221207,0.18458070236292204,0.1909870408004981,cm-1
8+
Paa,84.17559059194409,84.44757946659571,89.96581335291656,89.74754398030666,87.25707798083721,87.0131806491818,86.59303508368191,92.33779668711722,92.086379314353,89.516416603518,89.23786217380962,86.28488815622558,85.53918289583774,91.17207529965012,90.93723930228029,88.40633476647682,88.14509380887745,85.24907637517113,88.6100052531043,94.28733418664888,91.3293154475854,88.2658274665315,amu A^2
9+
Pbb,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,amu A^2
10+
Pcc,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,amu A^2
11+
Delta,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,amu A^2
12+
C0,12.0,13.00335483534,13.00335483534,12.0,13.00335483534,12.0,13.00335483534,13.00335483534,12.0,13.00335483534,12.0,12.0,13.00335483534,13.00335483534,12.0,13.00335483534,12.0,12.0,13.00335483534,12.0,12.0,12.0,amu
13+
O1,15.99491461926,15.99491461926,17.99915961214,17.99915961214,16.99913175595,16.99913175595,15.99491461926,17.99915961214,17.99915961214,16.99913175595,16.99913175595,15.99491461926,15.99491461926,17.99915961214,17.99915961214,16.99913175595,16.99913175595,15.99491461926,15.99491461926,17.99915961214,16.99913175595,15.99491461926,amu
14+
S2,31.97207117354,31.97207117354,31.97207117354,31.97207117354,31.97207117354,31.97207117354,33.967867011,33.967867011,33.967867011,33.967867011,33.967867011,33.967867011,32.97145890862,32.97145890862,32.97145890862,32.97145890862,32.97145890862,32.97145890862,35.967080692,35.967080692,35.967080692,35.967080692,amu
15+
f_a,0.936165476463,0.010029668537,2.05606345e-05,0.0019191218654999998,3.85574735e-06,0.00035989400264999994,0.00046156566330000004,9.4620105e-07,8.831804895000001e-05,1.7744161500000001e-07,1.6562333385e-05,0.043082364836700006,8.068146646000002e-05,1.6539551e-07,1.5437954490000003e-05,3.1016713000000004e-08,2.895088287e-06,0.007530777633540001,1.6707302360000004e-06,3.1968503400000006e-07,5.99507142e-08,0.00015594532976400004,

‎examples/ocs/ocs-bc.png

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‎examples/ocs/ocs-moments.csv

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param,value,unit,comment
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,ocs,,
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A,inf,MHz,PAM Rotational Constant
4+
B,5725.647440772762,MHz,PAM Rotational Constant
5+
C,5725.647440772762,MHz,PAM Rotational Constant
6+
A,inf,cm-1,PAM Rotational Constant
7+
B,0.1909870408004981,cm-1,PAM Rotational Constant
8+
C,0.1909870408004981,cm-1,PAM Rotational Constant
9+
Paa,88.2658274665315,amu A^2,PAM Second Moment
10+
Pbb,0.0,amu A^2,PAM Second Moment
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Pcc,0.0,amu A^2,PAM Second Moment
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Delta,0.0,amu A^2,PAM Intertial Defect
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C0,12.0,amu,"0.59026093,0.00000000,0.00000000"
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O1,15.99491461926,amu,"1.76026093,0.00000000,0.00000000"
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S2,35.967080692,amu,"-0.97973907,0.00000000,0.00000000"
16+
f_a,0.00015594532976400004,,Fractional abundance of this isotopologue

‎examples/ocs/ocs-thresholdsubs-output.txt

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Command: moments.py ocs.xyz -t 1e-8 > ocs-thresholdsubs-output.txt
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1: Parent
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2: C0-13
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3: C0-13,O1-18
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4: O1-18
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5: C0-13,O1-17
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6: O1-17
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7: C0-13,S2-34
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8: C0-13,O1-18,S2-34
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9: O1-18,S2-34
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10: C0-13,O1-17,S2-34
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11: O1-17,S2-34
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12: S2-34
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13: C0-13,S2-33
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14: C0-13,O1-18,S2-33
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15: O1-18,S2-33
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16: C0-13,O1-17,S2-33
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17: O1-17,S2-33
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18: S2-33
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19: C0-13,S2-36
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20: O1-18,S2-36
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21: O1-17,S2-36
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22: S2-36
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param Iso 1 Iso 2 Iso 3 Iso 4 Iso 5 unit
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A inf inf inf inf inf MHz
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B 6003.8665 5984.5292 5617.4561 5631.1180 5791.8397 MHz
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C 6003.8665 5984.5292 5617.4561 5631.1180 5791.8397 MHz
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A inf inf inf inf inf cm-1
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B 0.200267430 0.199622408 0.187378167 0.187833878 0.193194977 cm-1
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C 0.200267430 0.199622408 0.187378167 0.187833878 0.193194977 cm-1
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Paa 84.1756 84.4476 89.9658 89.7475 87.2571 amu A^2
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Pbb 0 0 0 0 0 amu A^2
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Pcc 0 0 0 0 0 amu A^2
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Delta 0 0 0 0 0 amu A^2
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C0 12.000000 13.003355 13.003355 12.000000 13.003355 amu
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O1 15.994915 15.994915 17.999160 17.999160 16.999132 amu
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S2 31.972071 31.972071 31.972071 31.972071 31.972071 amu
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f_a 0.936165 0.0100297 2.05606e-05 0.00191912 3.85575e-06
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param Iso 6 Iso 7 Iso 8 Iso 9 Iso 10 unit
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A inf inf inf inf inf MHz
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B 5808.0742 5836.2547 5473.1543 5488.0973 5645.6573 MHz
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C 5808.0742 5836.2547 5473.1543 5488.0973 5645.6573 MHz
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A inf inf inf inf inf cm-1
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B 0.193736501 0.194676502 0.182564776 0.183063221 0.188318856 cm-1
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C 0.193736501 0.194676502 0.182564776 0.183063221 0.188318856 cm-1
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Paa 87.0132 86.593 92.3378 92.0864 89.5164 amu A^2
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Pbb 0 0 0 0 0 amu A^2
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Pcc 0 0 0 0 0 amu A^2
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Delta 0 0 0 0 0 amu A^2
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C0 12.000000 13.003355 13.003355 12.000000 13.003355 amu
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O1 16.999132 15.994915 17.999160 17.999160 16.999132 amu
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S2 31.972071 33.967867 33.967867 33.967867 33.967867 amu
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f_a 0.000359894 0.000461566 9.46201e-07 8.8318e-05 1.77442e-07
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param Iso 11 Iso 12 Iso 13 Iso 14 Iso 15 unit
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A inf inf inf inf inf MHz
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B 5663.2801 5857.0976 5908.1580 5543.1338 5557.4483 MHz
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C 5663.2801 5857.0976 5908.1580 5543.1338 5557.4483 MHz
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A inf inf inf inf inf cm-1
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B 0.188906690 0.195371745 0.197074938 0.184899040 0.185376523 cm-1
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C 0.188906690 0.195371745 0.197074938 0.184899040 0.185376523 cm-1
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Paa 89.2379 86.2849 85.5392 91.1721 90.9372 amu A^2
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Pbb 0 0 0 0 0 amu A^2
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Pcc 0 0 0 0 0 amu A^2
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Delta 0 0 0 0 0 amu A^2
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C0 12.000000 12.000000 13.003355 13.003355 12.000000 amu
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O1 16.999132 15.994915 15.994915 17.999160 17.999160 amu
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S2 33.967867 33.967867 32.971459 32.971459 32.971459 amu
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f_a 1.65623e-05 0.0430824 8.06815e-05 1.65396e-07 1.5438e-05
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param Iso 16 Iso 17 Iso 18 Iso 19 Iso 20 unit
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A inf inf inf inf inf MHz
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B 5716.5475 5733.4899 5928.2637 5703.4080 5359.9883 MHz
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C 5716.5475 5733.4899 5928.2637 5703.4080 5359.9883 MHz
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A inf inf inf inf inf cm-1
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B 0.190683498 0.191248639 0.197745593 0.190245212 0.178789965 cm-1
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C 0.190683498 0.191248639 0.197745593 0.190245212 0.178789965 cm-1
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Paa 88.4063 88.1451 85.2491 88.61 94.2873 amu A^2
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Pbb 0 0 0 0 0 amu A^2
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Pcc 0 0 0 0 0 amu A^2
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Delta 0 0 0 0 0 amu A^2
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C0 13.003355 12.000000 12.000000 13.003355 12.000000 amu
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O1 16.999132 16.999132 15.994915 15.994915 17.999160 amu
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S2 32.971459 32.971459 32.971459 35.967081 35.967081 amu
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f_a 3.10167e-08 2.89509e-06 0.00753078 1.67073e-06 3.19685e-07
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param Iso 21 Iso 22 unit
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A inf inf MHz
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B 5533.5902 5725.6474 MHz
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C 5533.5902 5725.6474 MHz
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A inf inf cm-1
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B 0.184580702 0.190987041 cm-1
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C 0.184580702 0.190987041 cm-1
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Paa 91.3293 88.2658 amu A^2
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Pbb 0 0 amu A^2
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Pcc 0 0 amu A^2
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Delta 0 0 amu A^2
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C0 12.000000 12.000000 amu
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O1 16.999132 15.994915 amu
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S2 35.967081 35.967081 amu
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f_a 5.99507e-08 0.000155945

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