(PO_int_CDMS_decay24_run_37-49K_lande.inp)

masses 30.973761998 15.9994

molecule PO

(Total number of states taken into account)
nstates 1

(Total angular momentum quantum  - a value or an interval)
jrot 0.5   400


solutionmethod Sinc

(Defining the integration grid)
grid
  npoints  501  (odd)
  range  0.7, 4.0
  type 0   (nsub)
  re 1.5
end 

symmetry Cs(M)


DIAGONALIZER 
 SYEV )
 enermax 49000
end


CONTRACTION
  vib
  vmax      70
END

poten 1
name "X 2Pi"
lambda 1
mult   2
type   EMO
values
V0           0.00000000000000E+00     
RE           1.47624804402186E+00     
DE           4.89820528484010E+04     
RREF        -1.00000000000000E+00     
PL           2.00000000000000E+00     
PR           2.00000000000000E+00     
NL           2.00000000000000E+00     
NR           3.00000000000000E+00     
B0           2.20430710485530E+00  fit
B1           1.90502676328818E-01  fit
B2           6.77120347168555E-01  fit
B3           1.03714260014659E+00  fit
end



spin-orbit 1 1
name "<X,2Pi|LSZ|X,2Pi>"
spin 0.5  0.5 
lambda  1  1 
sigma  0.5 0.5 
lambda  1.0   1.0
factor  1  (1 or i)
type  BOBLEROY
morphing
values
RE           1.47569492352360E+00     
REF         -1.00000000000000E+00     
P            1.00000000000000E+00     
NT           2.00000000000000E+00     
B0           1.05178331711928E+00  fit
B1           9.13642547646722E-01  fit
B2           0.00000000000000E+00     
BINF         1.00000000000000E+00     
end



spin-rot 1 1
name "<X,2Pi|LSZ|X,2Pi>"
spin 0.5 0.5
lambda 1 1 
sigma 0.5 0.5
type BOBLEROY
factor 1.0  (0, 1 or i)
values
RE           0.14756949235236E+01     
RREF        -0.10000000000000E+01     
P            0.10000000000000E+01     
NT           0.20000000000000E+01     
B0          -4.70710716455298E-03  fit
B1           0.00000000000000E+00     
B2           0.00000000000000E+00     
BINF         0.00000000000000E+00     
end


lambdap2q 1 1
name "<X,2Pi|LSZ|X,2Pi>"
spin 0.5 0.5
lambda 1 1 
sigma 0.5 0.5
type BOBLEROY
factor 1.0  (0, 1 or i)
values
RE           0.14756949235236E+01     
RREF        -0.10000000000000E+01     
P            0.10000000000000E+01     
NT           0.20000000000000E+01     
B0           6.52948611701960E-03  fit
B1           0.00000000000000E+00     
B2           0.00000000000000E+00     
BINF         0.00000000000000E+00     
end

                           

dipole 1 1
name "<X,2Pi|DM|X,2Pi>"
spin 0.5  0.5 
lambda  1  1 
sigma  0.5 0.5 
factor   1.0 (1 or i)
type      POLYNOM_DECAY_24
Values
RE           1.47624804402186E+00     
BETA         8.19792283981282E-02     
GAMMA        9.00000000000000E-02     
P            5.00000000000000E+00     
B0          -1.99091763865751E+00  fit
B1          -6.13369788987040E+00  fit
B2          -5.77902385030260E+00  fit
B3          -6.93793000307094E+00  fit
B4           0.00000000000000E+00     
B5           0.00000000000000E+00     
B4           0.00000000000000E+00     
B5           0.00000000000000E+00     
B6           0.00000000000000E+00     
BINF         0.00000000000000E+00     
end

abinitio spin-orbit 1 1
name "<X,2Pi|LSZ|X,2Pi>"
spin 0.5  0.5 
lambda  1  1 
sigma  0.5 0.5 
lambda  1.0   1.0
factor  -1  (1 or i)
type grid
units cm-1 bohrs
values	
 2.10   -89.365083938  	
 2.20   -93.596017063  	
 2.30   -97.212032613  	
 2.40  -100.203164825  	
 2.50  -102.589089698  	
 2.60  -104.405431112  	
 2.70  -105.694071015  	
 2.80  -106.495136595  	
 2.90  -106.841434439  	
 3.00  -106.753788242  	
 3.10  -106.239891709  	
 3.20  -105.296209135  	
 3.30  -103.911229175  	
 3.40  -102.064697266  	
 3.50   -99.719089894  	
 3.60   -96.811651717  	
 3.70   -93.254799985  	
 3.80   -88.950933505  	
 3.90   -83.828067749  	
 4.00   -77.895366221  	
 4.10   -71.304430095  	
 4.20   -64.371935487  	
 4.30   -57.523660355	
 4.40   -51.174188747	
 4.50   -45.610697214	
 4.60   -40.957908975	
 4.70   -37.207265918	
 4.80   -34.262807711	
 4.90   -31.995089054	
 5.00   -30.271178049	
 5.10   -28.972852104	
 5.20   -27.999794522	
 5.30   -27.272412802	
 5.40   -26.728926972	
 5.50   -26.322235387	
 5.60   -26.017134050	
 5.70   -25.787408349	
 5.80   -25.613637434	
 5.90   -25.481383389	
 6.00   -25.380346685	
 6.10   -25.302898220		
 6.20   -25.243197439		
 6.30   -25.197054447	
 6.40   -25.161056742	
 6.50   -25.132970485	
 6.60   -25.111055571	
 6.70   -25.093722580	
 6.80   -25.080074167	
 6.90   -25.069355535	
 7.00   -25.060870765	
 7.10   -25.054167473	
end

INTENSITY
  lande
  absorption
  thresh_intes  1e-65
  thresh_line   1e-65
  thresh_dipole 1e-8
  temperature   3000.0
  qstat         1000.
  nspin     0.0  0.5
  zpe           0.0
  selection (rules) 1 1
  linelist   PO_dec24_CDMS_12K_37K_49K_lande
  J,  0.5, 234.5
  freq-window   0.0,  12000
  energy low   -0.001, 37000, upper   -0.00, 49000
END