mem 8.0 gb

(masses 47.9479463 15.999415)
atoms Ti-48 O-16
molecule TiO

(Total number of states taken into account)
nstates 16

(Total angular momentum quantum  - a value or an interval)
jrot 1.0 0.0 2.0 - 5.0 


(Defining the integration grid)
grid
  npoints 301
   range   1.2 2.8
   type 0   (nsub = 4 used by Stolyarov re 1.8)
end

SolutionMethod Sinc

assign_v_by_count 

DIAGONALIZER
 SYEVR 
 enermax 50000   (uplimit  32000.0 nroots 100)
end


CONTRACTION
  vib
  vmax  30
END


symmetry Cs(M)


 
poten 1
name 'X3Delta'
lambda 2
mult   3
type EMO
units cm-1
values
V0           0.0
RE	1.62027859	  
DE            55410.	
RREF        -1.
PL          2.
PR          2.
NL          1.
NR          4.
B0	1.8079342	  
B1	0.16636	  
B2	-0.5945	  
B3	0.671	  
B4	0.00	  
end 
 
poten 2
name 'E3Pi'
lambda 1
mult   3
type EMO
units  cm-1
values
V0	11865.7627	  
RE	1.649087	  
DE           55410.
RREF        -1.
PL          2.
PR          2.
NL          1.
NR          3.
B0	1.865071	  
B1      0.
B2      0.
B3           0.
end 
 
poten 3
name 'D3Sigma-'
lambda 0
symmetry -
mult   3
type EMO
units  cm-1
values
V0	122534.4		
RE	1.65416
DE           5541000.
RREF        -1.
PL          2.
PR          2.
NL          1.
NR          3.
B0	1.9422
B1           0.0
B2           0.0
B3           0.0
end 
 
poten 4
name "A3Phi"
lambda 3
mult   3
type EMO
units  cm-1
values
V0	14166.936	  
RE	1.6645024	  
DE          55410.	
RREF        -1.
PL          2.
PR          2.
NL          1.
NR          4.
B0	1.801451	  
B1	0.1556	  
B2	1.049	  
B3	-3.14	  
B4	    0		
end 
 
poten 5
name "B3Pi"
lambda 1
mult   3
type EMO
units  cm-1
values
V0	16211.072	  
RE	1.663110	  
DE           55410.	
RREF        -1.
PL          2.
PR          2.
NL          1.
NR          3.
B0	1.861743	  
B1	0.	  
B2	0.	  
B3          0.0
end 
 
poten 6
name "C3Delta"
lambda 2
mult   3
type EMO
units  cm-1
values
V0	19424.778	  
RE	1.6939131	  
DE           55410.		
RREF        -1.
PL          2.
PR          2.
NL          1.
NR          4.
B0	1.860222	  
B1	0.2867	  
B2	1.959	  
B3	-19.73	  
B4           36.0	
end 
 
poten 7
name 'a1delta'
lambda 2
mult   1
type EMO
units  cm-1
values
V0	3336.375	  
RE	1.6166406	  
DE           55410.
RREF        -1.
PL          2.
PR          2.
NL          1.
NR          3.
B0	1.881697	  
B1	0.2971	  
B2	-0.1060	  
B3          0.		
end 
 
poten 8
name 'd1Sigma+'
lambda 0
symmetry +
mult   1
type EMO
units  cm-1
values
V0	5552.3683	  
RE	1.5995563	  
DE           55410.
RREF        -1.
PL          2.
PR          2.
NL          1.
NR          3.
A0	1.9321446	  
B1	0.20092	  
B2	-0.0052	  
B3      0.
end 
 
poten 9
name 'b1Pi'
lambda 1
mult   1
type EMO
units  cm-1
values
V0	14657.058	  
RE	1.654616	  
DE           55410.	
RREF        -1.
PL          2.
PR          2.
NL          1.
NR          3.
B0	1.921715	  
B1	0.4932	  
B2	0.037	  
B3	     0.	
end 
 
poten 10
name 'c1Phi'
lambda 3
mult   1
type EMO
units  cm-1
values
V0	21225.116	  
RE	1.636462	  
DE           55410.	
RREF        -1.
PL          2.
PR          2.
NL          1.
NR          3.
B0	2.09922	  
B1	0.4192	  
B2	2.03	  
B3	-2.1	  
end 
 
poten 11
name 'f1Delta'
lambda 2
mult   1
type EMO
units  cm-1
values
V0	22479.995	 fit 
RE	1.6699869	 fit 
DE           55410.
RREF        -1.
PL          2.
PR          2.
NL          1.
NR          3.
B0	2.031607	 fit 
B1	0.4109	 fit 
B2	6.066	 fit 
B3           0.
end 
 
poten 12
name 'g1Gamma'
lambda 4
mult   1
type EMO
units  cm-1
values
V0	122534.4		
RE	1.65416
DE           55410000.
RREF        -1.
PL          2.
PR          2.
NL          1.
NR          3.
B0	1.9422
B1           0.0
B2           0.0
B3           0.0
end 
 
poten 13
name 'h1Sigma+'
lambda 0
symmetry +
mult   1
type EMO
units  cm-1
values
V0	122534.4		
RE	1.65416
DE           55410000.
RREF        -1.
PL          2.
PR          2.
NL          1.
NR          3.
B0	1.9422
B1           0.0
B2           0.0
B3           0.0
end 
 
poten 14
name 'i_1Pi'
lambda 1
mult   1
type EMO
units  cm-1
values
V0	122534.4		
RE	1.65416
DE           5541000.
RREF        -1.
PL          2.
PR          2.
NL          1.
NR          3.
B0	1.9422
B1           0.0
B2           0.0
B3           0.0
end 
 
poten 15
name 'F3Sigma+'
lambda 0
symmetry +
mult   3
type EMO
units  cm-1
values
V0	122534.4		
RE	1.65416
DE           5541000.
RREF        -1.
PL          2.
PR          2.
NL          1.
NR          3.
B0	1.9422
B1           0.0
B2           0.0
B3           0.0
end 
 
poten 16
name 'e1sigma+'
lambda 0
symmetry +
mult   1
type EMO
units  cm-1
values
V0	29930.01	  
RE	1.69074	  
DE           55410.
RREF        -1.
PL          2.
PR          2.
NL          1.
NR          3.
B0	2.27725	  
B1           0.
B2           0.
B3           0.
end 
 
spin-orbit-x 1 1
name "X-X SO term"  
spin 1.0 1.0
lambda 2 2
sigma 1.0 1.0
units angstrom cm-1
type polynomial
factor i
<x|Lz|y>  2i 2i
values
f	101.2157	  
end 
 
spin-orbit-x 2 2
name "E-E SO term"  
spin 1.0 1.0
lambda 1 1
sigma 1.0 1.0
units angstrom cm-1
type polynomial
factor i
<x|Lz|y>  i i
values
f	86.6157	  
end 
 
spin-orbit-x 4 4
name "A-A SO term"  
spin 1.0 1.0
lambda 3 3
sigma 1.0 1.0
units angstrom cm-1
type polynomial
factor i
<x|Lz|y>  3i 3i
values
f	173.320	  
end 
 
spin-orbit-x 5 5
name "B-B spin-orbit term"  
spin 1.0 1.0
lambda 1 1
sigma 1.0 1.0
units angstrom cm-1
type polynomial
factor i
<x|Lz|y>  i i
values
f	20.485	  
end 
 
spin-orbit-x 6 6
name "C-C dipole term"  
spin 1.0 1.0
lambda 2 2
sigma 1.0 1.0
units angstrom cm-1
type polynomial
factor i
<x|Lz|y>  2i 2i
values
SO0	98.7131	  
end 
 
spin-orbit-x 1 2
name "X-E SO term"  
spin 1.0 1.0
lambda 2 1
sigma 0.0 1.0 
units angstrom cm-1
type polynomial
factor i
<x|Lz|y> 2i i 
values
r0	40.7
end 
 
spin-orbit-x 1 4
name "X-A SO term"  
spin 1.0 1.0
lambda 2 3
sigma 0.0 1.0
units angstrom cm-1
type atan_so
factor i
<x|Lz|y>  2i 3i
values
r0	0.	
SO0	1.0
SOinf	1.0
k	0.
f	11.225	  
end 
 
spin-orbit-x 1 7
name "X-a SO term"  
spin 1.0 0.0
lambda 2 2
sigma 0.0 0.0
units angstrom cm-1
type polynomial
factor i
<x|Lz|y>  2i 2i
values
SO0	118.0
end 
 
spin-orbit-x 2 7
name "E-a SO term"  
spin 1.0 0.0
lambda 1 2
sigma 1.0 0.0
units angstrom cm-1
type polynomial
factor i
<x|Lz|y>  i 2i
values
SO0	42.0
end 
 
spin-orbit-x 2 8
name "E-d SO term"  
spin 1.0 0.0
lambda 1 0
sigma -1.0 0.0
units angstrom cm-1
type polynomial
factor i
<x|Lz|y>  i 0
values
SO0	25.3
end 
 
spin-orbit-x 2 9
name "E-b SO term"  
spin 1.0 0.0
lambda 1 1
sigma 0.0 0.0
units angstrom cm-1
type polynomial
factor i
<x|Lz|y>  i i
values
SO0	71.9		
end 
 
spin-orbit-x 4 7
name "A-a SO term"  
spin 1.0 0.0
lambda 3 2
sigma 1.0 0.0
units angstrom cm-1
type polynomial
factor i
<x|Lz|y>  3i 2i
values
SO0	17.2	
end 
 
spin-orbit-x 4	10 
name "A-C SO term"  
spin 1.0 0.0
lambda 3 3
sigma 0.0 0.0
units angstrom cm-1
type polynomial
factor i
<x|Lz|y>  3i 3i
values
SO0	65.5	
end 
 
spin-orbit-x 6 7
name "C-a SO term"  
spin 1.0 0.0
lambda 2 2
sigma 0.0 0.0
units angstrom cm-1
type polynomial
factor i
<x|Lz|y>  2i 2i
values
SO0	17.8
end 
 
spin-orbit-x 6 10
name "C-c SO term"  
spin 1.0 0.0
lambda 2 3
sigma 1.0 0.0
units angstrom cm-1
type polynomial
factor i
<x|Lz|y>  2i 3i
values
SO0	79.14	  
end 
 
Lx 1 2 
name "X-E off-diag Lx term"   
spin 1.0 1.0
lambda 2 1
units angstrom 
type polynomial
factor i
<x|Lz|y>  2i i 
values
Lxinf	0.88
end 
 
Lx 1 4 
name "X-A off-diag Lx term"   
spin 1.0 1.0
lambda 2 3
units angstrom 
type polynomial
factor i
<x|Lz|y>  2i 3i 
values
Lxinf	0.08
end 
 
Lx 7 9
name "a-b off-diag Lx term"   
spin 0.0 0.0
lambda 2 1
units angstrom 
type polynomial
factor i
<x|Lz|y>  2i i 
values
Lx0	0.90
end 
 
Lx 7 10 
name "a-c off-diag Lx term"   
spin 0.0 0.0
lambda 2 3
units angstrom 
type polynomial
factor i
<x|Lz|y>  2i 3i 
values
Lx0	0.22
end 
 
Lx 8 9  
name "b-d off-diag Lx term"   
spin 0.0 0.0
lambda 0 1
units angstrom 
type polynomial
factor i
<x|Lz|y>  0 i 
values
Lx0	0.40
end 
 
spin-spin 1 1
name "X state SS term"
spin 1.0 1.0
lambda 2 2
units angstrom cm-1
type polynomial
factor 1.0 (0, 1 or i)
values
A0	-0.24468	  
end 
 
spin-spin 2 2 
name "E state SS term"
spin 1.0 1.0
lambda 1 1 
units angstrom cm-1
type polynomial
factor 1.0 (0, 1 or i)
values
A0	0.3156	  
end 
 
spin-spin 6 6
name "C state SS term"
spin 1.0 1.0
lambda 2 2
units angstrom cm-1
type polynomial
factor 1.0 (0, 1 or i)
values
A0	-0.2646	  
end 
 
spin-spin 4 4
name "X state SS term"
spin 1.0 1.0
lambda 3 3
units angstrom cm-1
type polynomial
factor 1.0 (0, 1 or i)
values
A0	-0.5471	  
end 
 
spin-spin 5 5 
name "E state SS term"
spin 1.0 1.0
lambda 1 1 
units angstrom cm-1
type polynomial
factor 1.0 (0, 1 or i)
values
A0	-0.569	  
end 
 
spin-rot 1 1
name "X state SS term"
spin 1.0 1.0
lambda 2 2
units angstrom cm-1
type polynomial
factor 1.0 (0, 1 or i)
values
A0	-0.000149	  
end 
 
spin-rot 2 2 
name "E state SS term"
spin 1.0 1.0
lambda 1 1 
units angstrom cm-1
type polynomial
factor 1.0 (0, 1 or i)
values
A0	0.0134	  
end 
 
spin-rot 6 6 
name "C state Sr term"
spin 1.0 1.0
lambda 2 2
units angstrom cm-1
type polynomial
factor 1.0 (0, 1 or i)
values
A0	-0.04454	  
end 
 
spin-rot 4 4
name "X state SS term"
spin 1.0 1.0
lambda 3 3
units angstrom cm-1
type polynomial
factor 1.0 (0, 1 or i)
values
A0	0.02035	  
end 
 
spin-rot 5 5 
name "E state SS term"
spin 1.0 1.0
lambda 1 1 
units angstrom cm-1
type polynomial
factor 1.0 (0, 1 or i)
values
A0	0.02052	  
end 
 
lambda-opq 2 2
name "E-E dipole term"   (aug-cc-pVQZ/MRCI, 1 state only)
spin 1.0 1.0
lambda 1 1
factor 1
type polynomial
factor 1
values
B0	-0.8605	  
end 
 
lambda-p2q 2 2 
name "E-E lambda-p2q term" 
spin 1.0 1.0
lambda 1 1
factor 1
type polynomial
factor 1
values
B0	-0.0250	  
end 
 
lambda-opq 5 5
name "B-B dipole term"   (aug-cc-pVQZ/MRCI, 1 state only)
spin 1.0 1.0
lambda 1 1
factor 1
type polynomial
factor 1
values
B0	0.613	  
end 
 
lambda-p2q 5 5
name "B-B dipole term"   (aug-cc-pVQZ/MRCI, 1 state only)
spin 1.0 1.0
lambda 1 1
factor 1
type polynomial
factor 1
values
B0	-0.01960	  
end 
 
dipole 1 1
name "X-X dipole-x term"   (aug-cc-pVQZ/MRCI, 1 state only)
spin 1.0 1.0
<x|Lz|y> 2i 2i 
lambda 2 2
type avoidedcrossing_diag_mu
units angstrom ea0
values
j0	1.
m0	-1.533
d0	1.0
k0	2.75
t0	-2.680
l1	-6.589
l2	17.146
end 
 
dipole 2 2
name "E-E dipole-x term"   (aug-cc-pVQZ/MRCI, 1 state only)
spin 1.0 1.0
<x|Lz|y> i i 
lambda 1 1
type avoidedcrossing_diag_mu
units angstrom ea0
values
j0	1.
m0	-1.562
d0	1.0
k0	2.75
t0	-0.268
l1	-22.210
l2	43.049
end 
 
dipole 4 4
name "A-A dipole-x term"   (aug-cc-pVQZ/MRCI, 1 state only)
spin 1.0 1.0
<x|Lz|y> 3i 3i 
lambda 3 3
type avoidedcrossing_diag_mu
units angstrom ea0
values
j0	1.
m0	-1.497
d0	1.0
k0	2.75
t0	-9.145
l1	11.893
l2	4.613
end 
 
dipole 5 5
name "B-B dipole-x term"   (aug-cc-pVQZ/MRCI, 1 state only)
spin 1.0 1.0
lambda 1 1
type avoidedcrossing_diag_mu
units angstrom ea0
values
j0	1.
m0	-1.493
d0	1.0
k0	2.75
t0	-1.341
l1	-29.652
l2	59.303
end 
 
dipole 7 7
name "a-a dipole-x term"   (aug-cc-pVQZ/MRCI, 1 state only)
spin 0.0 0.0
lambda 2 2
type avoidedcrossing_diag_mu
units angstrom ea0
values
j0	1.
m0	-0.561
d0	1.0
k0	2.75
t0	-2.010
l1	-9.719
l2	22.956
end 
 
dipole 9 9
name "b-b dipole-x term"   (aug-cc-pVQZ/MRCI, 1 state only)
spin 0.0 0.0
lambda 1 1
type avoidedcrossing_diag_mu
units angstrom ea0
values
j0	1.
m0	-1.464
d0	1.0
k0	2.75
t0	-0.055
l1	-21.501
l2	33.970
end 
 
dipole 8 8
name "d-d dipole-x term"   (aug-cc-pVQZ/MRCI, 1 state only)
spin 0.0 0.0
lambda 0 0
type avoidedcrossing_diag_mu
units angstrom ea0
values
j0	1.
m0	-1.537
d0	1.0
k0	2.75
t0	-3.820
l1	-1.978
l2	18.271
end 
 
dipole-x 1 4
name "X-A dipole-x term"   (aug-cc-pVQZ/MRCI, 1 state only)
spin 1.0 1.0
<x|Lz|y> 2i 3i 
lambda 2 3
type atan_so
units angstrom debye
values
r0      1.687
SO0    4.495
SOinf   0.0
k       -3.312
f  -1
end 
 
dipole-x 1 2
name "X-E dipole-x term"   (aug-cc-pVQZ/MRCI, 1 state only)
spin 1.0 1.0
<x|Lz|y> 2i i 
lambda 2 1
type atan_so
units angstrom debye
values
r0      1.4848
SO0     1.608
SOinf   0.0
k       -3.907
f  -1
end 
 
dipole-x 1 5
name "X-B dipole-x term"   (aug-cc-pVQZ/MRCI, 1 state only)
spin 1.0 1.0
<x|Lz|y> 2i i
lambda 2 1
type atan_so
units angstrom debye
values
r0      1.667
SO0     5.013
SOinf   0.0
k       -4.101
f  -1
end 
 
dipole 1 6
name "X-C dipole-x term"   (aug-cc-pVQZ/MRCI, 1 state only)
spin 1.0 1.0
lambda 2 2
type atan_so
units angstrom debye
values
r0      1.515
SO0     7.482
SOinf   0.0
k       -1.652
f  -1
end 
 
dipole 2 5
name "E-B dipole-x term"   (aug-cc-pVQZ/MRCI, 1 state only)
spin 1.0 1.0
lambda 1 1
type atan_so
units angstrom debye
values
r0      1.6
SO0     0.721
SOinf   0.0
k       -4.0
f  -1
end 
 
dipole-x 2 6
name "E-C dipole-x term"   (aug-cc-pVQZ/MRCI, 1 state only)
spin 1.0 1.0
lambda 1 2
<x|Lz|y> i 2i
type atan_so
units angstrom debye
values
r0      1.530
SO0     0.593
SOinf   0.0
k       -8.229
f  -1
end 
 
dipole-x 4 6
name "A-C dipole-x term"   (aug-cc-pVQZ/MRCI, 1 state only)
spin 1.0 1.0
lambda 3 2
<x|Lz|y> 3i 2i
type atan_so
units angstrom debye
values
r0      1.6
SO0     0.652
SOinf   0.0
k       -4.
f  -1
end 
 
dipole-x 5 6
name "B-C dipole-x term"   (aug-cc-pVQZ/MRCI, 1 state only)
spin 1.0 1.0
lambda 1 2
<x|Lz|y> i 2i
type atan_so
units angstrom debye
values
r0      1.6
SO0     0.330
SOinf   0.0
k       -4.
f  -1
end 
 
dipole-x 8 9
name "d-b dipole-x term"   (aug-cc-pVQZ/MRCI, 1 state only)
spin 0.0 0.0
lambda 0 1
<x|Lz|y> 0 i
type atan_so
units angstrom debye
values
r0      1.6
SO0     4.227
SOinf   0.0
k       -1.146
f  -1
end 
 
dipole-x 7 9
name "a-b dipole-x term"   (aug-cc-pVQZ/MRCI, 1 state only)
spin 0.0 0.0
lambda 2 1
<x|Lz|y> 2i i
type atan_so
units angstrom debye
values
r0      1.953
SO0     3.996
SOinf   0.0
k       -3.334
f  -1
end 
 
dipole-x 7 10
name "a-c dipole-x term"   (aug-cc-pVQZ/MRCI, 1 state only)
spin 0.0 0.0
lambda 2 3
<x|Lz|y> 2i 3i
type atan_so
units angstrom debye
values
r0      2.019
SO0     4.723
SOinf   0.0
k       -1.705
f  -1
end 
 
dipole-x 9 11
name "b-f dipole-x term"   (aug-cc-pVQZ/MRCI, 1 state only)
spin 0.0 0.0
lambda 1 2
<x|Lz|y> i 2i
type atan_so
units angstrom debye
values
r0      1.617
SO0     1.518
SOinf   0.0
k       -6.621
f  -1
end 
 
dipole 7 11
name "a-f dipole-x term"   (aug-cc-pVQZ/MRCI, 1 state only)
spin 0.0 0.0
lambda 2 2
type atan_so
units angstrom debye
values
r0      1.930
SO0     5.608
SOinf   0.0
k       -1.911
f  -1
end 
 
intensity
  absorption
thresh_coeff 1e-40
temperature   3000.0
  gns           1.0 1.0
  selection (rules) 1 1
  J     0.0,12
freq-window  0., 10000.0
  energy low   -0.01,  1000.00, upper   0.,  2000.
    linelist 48_J173200__Toto_ISMv1.0 
end