(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 " 3 Pi"
type   grid
lambda 1
mult   1
units Angstroms Eh 
values   
0.80000001 0.7982573
0.82090001 0.75263144
0.84180001 0.70861354
0.86270002 0.66721191
0.88360001 0.62897759
0.90450001 0.59415834
0.92540002 0.56280403
0.94630001 0.53483877
0.96720001 0.51010985
0.98810001 0.48842102
1.009 0.46955337
1.0299 0.45324004
1.0508 0.43918578
1.0717 0.42712722
1.0926 0.41683252
1.1135 0.40809789
1.1344 0.40074415
1.1553 0.39461384
1.1762 0.38956857
1.1971 0.38548658
1.218 0.38226078
1.2389 0.37979683
1.2598 0.37801159
1.2807 0.3768317
1.3016 0.37618852
1.3225 0.37601544
1.3434 0.37625439
1.3643 0.3768552
1.3852 0.37777449
1.4061 0.37897456
1.427 0.38041807
1.4479 0.38206559
1.4688 0.38388338
1.4897 0.38584315
1.5106 0.38792121
1.5315 0.39009764
1.5524 0.39235575
1.5733 0.39468149
1.5942 0.39706308
1.6151 0.39949058
1.636 0.40195565
1.6569 0.40445129
1.6778 0.40697161
1.6987 0.40951165
1.7196 0.41206728
1.7405 0.414635
1.7614 0.41721191
1.7823 0.41979559
1.8032001 0.42238401
1.8241 0.42497546
1.845 0.4275686
1.8659 0.43016226
1.8868 0.43275549
1.9077 0.43534754
1.9286 0.43793779
1.9495 0.44052575
1.9704 0.44311103
1.9913 0.44569334
2.0122001 0.44827183
2.0330999 0.45083666
2.054 0.45337273
2.0749 0.45586746
2.0958 0.45831068
2.1167 0.46069425
2.1376 0.46301176
2.1585 0.46525826
2.1794 0.46743005
2.2003 0.46952448
2.2212 0.47153981
2.2421001 0.47347503
2.263 0.47532975
2.2839 0.47710413
2.3048 0.47879873
2.3257 0.48041449
2.3466 0.48195263
2.3675 0.4834146
2.3884 0.48480204
2.4093 0.48611675
2.4302 0.48736062
2.4511001 0.48853563
2.4719999 0.4896438
2.4929 0.49068723
2.5138 0.49166817
2.5347 0.49259104
2.5556 0.49346128
2.5765 0.49428383
2.5974 0.49506319
2.6183 0.49580342
2.6392 0.49650819
2.6601 0.49718087
2.6810001 0.49782449
2.7018999 0.49844179
2.7228 0.4990353
2.7437 0.49960727
2.7646 0.50015977
2.7855 0.50069468
2.8064001 0.50121371
2.8272999 0.50171839
2.8481999 0.50221015
2.8690999 0.50269027
2.8899999 0.5031599
2.9108999 0.50362011
2.9317999 0.50407187
2.9527 0.50451604
2.9736 0.50495342
2.9945 0.50538474
3.0154 0.5058108
3.0363 0.50623355
3.0572 0.50665536
3.0781 0.50707834
3.099 0.50750435
3.1199 0.50793503
3.1408001 0.50837181
3.1617001 0.50881593
3.1826001 0.5092685
3.2035001 0.50973045
3.2244001 0.51020259
3.2453001 0.51068561
3.2661999 0.51118009
3.2870999 0.51168652
3.3079999 0.51220531
3.3288999 0.51273678
3.3497999 0.51328117
3.3706999 0.51383869
3.3916 0.51440947
3.4125 0.51499359
3.4334 0.51559111
3.4543 0.51620202
3.4752 0.5168263
3.4961 0.51746389
3.517 0.5181147
3.5379 0.51877862
3.5588 0.51945552
3.5797001 0.52014526
3.6006001 0.52084767
3.6215001 0.52156191
3.6424001 0.52228485
3.6633001 0.52301311
3.6842001 0.52374363
3.7050999 0.52447364
3.7259999 0.52520067
3.7468999 0.52592246
3.7677999 0.52663698
3.7886999 0.52734244
3.8095999 0.5280372
3.8304999 0.52871983
3.8514 0.52938903
3.8723 0.53004368
3.8932 0.53068277
3.9141 0.53130543
3.935 0.53191089
3.9559 0.53249849
3.9768 0.53306767
3.9977 0.53361794
4.0186 0.53414903
4.0395001 0.53466135
4.0604001 0.53515551
4.0813001 0.53563214
4.1022001 0.53609181
4.1231001 0.53653508
4.1439999 0.53696249
4.1648999 0.53737458
4.1857999 0.53777184
4.2066999 0.53815476
4.2275999 0.5385238
4.2484999 0.53887943
4.2693999 0.53922208
4.2903 0.53955217
4.3112 0.5398701
4.3321 0.54017627
4.353 0.54047106
4.3739 0.54075483
4.3948 0.54102793
4.4157 0.54129072
4.4366 0.5415435
4.4575 0.54178661
4.4784001 0.54202035
4.4993001 0.54224501
4.5202001 0.54246087
4.5411001 0.54266823
4.5620001 0.54286733
4.5829001 0.54305844
4.6037999 0.54324181
4.6246999 0.54341767
4.6455999 0.54358627
4.6664999 0.54374781
4.6873999 0.54390252
4.7082999 0.54405062
4.7291999 0.54419229
4.7501 0.54432773
4.771 0.54445714
4.7919 0.5445807
4.8128002 0.54469858
4.8337 0.54481095
4.8545998 0.54491799
4.8755 0.54501984
4.8963998 0.54511666
4.9173 0.5452086
4.9381998 0.54529581
4.9591001 0.54537843
4.9799998 0.54545659
end


INTENSITY  
  absorption
  thresh_intes  1e-30
  thresh_line   1e-30
  temperature   10000 
  nspin 0.5  1.5
  linelist   3p-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 "<3Pi |DMZ|  X1Sigma+ >"
spin   0.0 0.0
lambda   0 1  
type   grid
factor   1   (0, 1 or i)
units Angstroms ea0
values
0.8000 	0.2470
1.0000 	0.3196
1.2750 	0.0323
1.4000 	0.0198
2.0000 	0.1480
2.5000 	0.1158
3.0000 	0.0723
3.6000 	0.1668
4.0000 	0.1948
5.0000 	0.0232
end