(HCl)

atoms H Cl

molecule HCl

(Total number of states taken into account)
nstates 2

(Total angular momentum quantum  - a value or an interval)
jrot 0 - 100 

memory 32 GB

(SOLUTIONMETHOD  5POINTDIFFERENCES)

(Defining the integration grid)
grid
  npoints        251    (odd)
  range  0.5,3.00
  type 0   (nsub)
  re 0.9
end 

symmetry Cs(M)


DIAGONALIZER 
 SYEV   (SYEVR)
end


CONTRACTION
  vib
  vmax  200          
  enermax 150000
END

poten 1
name "X 1Sigma+"
symmetry +
type   grid
lambda 0
mult   1
units Angstroms Eh
values
  0.80000001192092896  0.38017997475145210     
  0.82090001180768013  0.33623301634462599     
  0.84180001169443130  0.29393341201862910     
  0.86270001530647278  0.25431415177083316     
  0.88360001146793365  0.21793978656369756     
  0.90450000762939453  0.18506413221149365     
  0.92540001869201660  0.15573828554975025     
  0.94630001485347748  0.12988449784646752     
  0.96720001101493835  0.10734631773814114     
  0.98810000717639923   8.7922700768125431E-002
   1.0090000033378601   7.1388198938635447E-002
   1.0299000144004822   5.7434294383082715E-002
   1.0508000254631042   4.5697577428643818E-002
   1.0717000067234039   3.5866345352141171E-002
   1.0926000177860260   2.7677150011676810E-002
   1.1134999990463257   2.0906745185944764E-002
   1.1344000101089478   1.5365327115962835E-002
   1.1553000211715698   1.0891135575766125E-002
   1.1762000024318695   7.3459107809802915E-003
   1.1971000134944916   4.6111604952024376E-003
   1.2179999947547913   2.5851050855298929E-003
   1.2389000058174133   1.1800786558268384E-003
   1.2598000168800354   3.2041135672958299E-004
   1.2806999981403351  -5.9226289367997342E-005
   1.3016000390052795  -2.2065566836759753E-006
   1.3224999904632568   4.7449308086303099E-004
   1.3434000015258789   1.3536405134299823E-003
   1.3643000125885010   2.6159744089239434E-003
   1.3852000236511230   4.2411196598530487E-003
   1.4061000347137451   6.2080263164376037E-003
   1.4269999861717224   8.4777491084826739E-003
   1.4478999972343445   1.0987076828713666E-002
   1.4688000082969666   1.3681457877338932E-002
   1.4897000193595886   1.6516388741321469E-002
   1.5106000304222107   1.9455618891104420E-002
   1.5314999818801880   2.2469676529527249E-002
   1.5523999929428101   2.5534700710537234E-002
   1.5733000040054321   2.8631401614119506E-002
   1.5942000150680542   3.1744281864377333E-002
   1.6151000261306763   3.4860958351705801E-002
   1.6359999775886536   3.7971601119903414E-002
   1.6568999886512756   4.1068512971342425E-002
   1.6777999997138977   4.4145699605335681E-002
   1.6987000107765198   4.7198593816705534E-002
   1.7196000218391418   5.0223789100393781E-002
   1.7405000329017639   5.3218826579343625E-002
   1.7613999843597412   5.6182010264564500E-002
   1.7822999954223633   5.9112294832710979E-002
   1.8032000660896301   6.2009122381582030E-002
   1.8240999579429626   6.4872307274981666E-002
   1.8449999690055847   6.7702059804487374E-002
   1.8658999800682068   7.0498786906604841E-002
   1.8867999911308289   7.3263109784133348E-002
   1.9077000021934509   7.5995801208035715E-002
   1.9286000132560730   7.8697747503716373E-002
   1.9495000243186951   8.1369917402730668E-002
   1.9704000353813171   8.4013336602338368E-002
   1.9913000464439392   8.6629067069463994E-002
   2.0122000575065613   8.9217856102670731E-002
   2.0330999493598938   9.1775406842815127E-002
   2.0539999604225159   9.4294507977314632E-002
   2.0748999714851379   9.6769289236287928E-002
   2.0957999825477600   9.9195177058569353E-002
   2.1166999936103821  0.10156868303275243     
   2.1376000046730042  0.10388723530883678     
   2.1585000157356262  0.10614903423224613     
   2.1794000267982483  0.10835292873403959     
   2.2003000378608704  0.11049831051802081     
   2.2212000489234924  0.11258502351578233     
   2.2421000599861145  0.11461328644650301     
   2.2629999518394470  0.11658361555497741     
   2.2838999629020691  0.11849681271199311     
   2.3047999739646912  0.12035384977485236     
   2.3256999850273132  0.12215587278899344     
   2.3465999960899353  0.12390415564209913     
   2.3675000071525574  0.12560007039479187     
   2.3884000182151794  0.12724506214418124     
   2.4093000292778015  0.12884062778299915     
   2.4302000403404236  0.13038829810582797     
   2.4511000514030457  0.13188962279011207     
   2.4719999432563782  0.13334614966209901     
   2.4928999543190002  0.13475944723726821     
   2.5137999653816223  0.13613081450597664     
   2.5346999764442444  0.13745891562714924     
   2.5555999875068665  0.13874112006713810     
   2.5764999985694885  0.13997534068925016     
   2.5974000096321106  0.14115999092272527     
   2.6183000206947327  0.14229391824230792     
   2.6392000317573547  0.14337634564593188     
   2.6601000428199768  0.14440682017862885     
   2.6810000538825989  0.14538516766632190     
   2.7018999457359314  0.14631144778894944     
   2.7227999567985535  0.14718593995214740     
   2.7436999678611755  0.14800908088440656     
   2.7645999789237976  0.14878145911824492     
   2.7854999899864197  0.14950378592591929     
   2.8064001202583313  0.15017687831321472     
   2.8272998929023743  0.15080161896600003     
   2.8481999039649963  0.15137899138662217     
   2.8690999150276184  0.15191000768509416     
   2.8899999260902405  0.15239572954769576     
   2.9108999371528625  0.15283725034660170     
   2.9317999482154846  0.15323568603305388     
   2.9526999592781067  0.15359216725026692     
   2.9735999703407288  0.15390783252194559     
   2.9944999814033508  0.15418382238895051     
   3.0153999924659729  0.15442155713167829 
end

poten 2
name "2 1Sigma+"
symmetry +
type   grid
lambda 0
mult   1
units Angstroms 
values
0.88495 126464.14
0.90485 119785.87
0.95538 107374.62
1.01973 94667.359
1.04137 91433.077
1.08031 87118.013
1.12898 82990.07
1.19228 79050.054
1.29455 76798.962
1.41145 76800.575
1.52836 77552.283
1.64526 77740.21
1.75241 76615.874
1.86443 75302.804
1.98133 74178.468
2.09822 73428.373
2.21512 72679.084
2.33201 72116.916
2.45379 71930.602
2.57069 72119.336
2.92627 73060.584
3.04318 73437.245
3.16009 74376.074
3.27212 75315.709
3.38903 76629.585
3.50595 77944.268
3.62286 79071.024
3.73977 80385.707
3.85181 81324.536
3.96872 82452.099
4.08563 83578.855
4.19766 84517.683
4.31457 85269.392
4.42661 86208.22
4.54352 87147.856
4.65555 87899.564
4.77246 88650.466
4.88937 89402.174
5.0014 89965.955
end


INTENSITY  
  absorption
  thresh_intes  1e-30
  thresh_line   1e-30
  temperature   10000 
  nspin 0.5  1.5
  linelist   2s-x-L3.00-J120 
  J,  0.0 - 120
  freq-window        0.0, 1000000.0
  energy low  0., 37239.9374, upper    50000, 1.00E+06 
end

dipole  1 2
name "<2S+ |DMZ|  X1Sigma+ >"
spin   0.0 0.0
lambda  0  0
type   grid
factor   1   (0, 1 or i)
units Angstroms ea0
values
0.8000  0.0644
1.0000  0.0704
1.2750  0.4411
1.4000  0.0892
2.0000  1.5753
2.5000  1.4151
3.0000  0.9592
3.6000  0.5140
4.0000  0.3363
5.0000  0.1270
end