(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 "4 1Sigma+" symmetry + type grid lambda 0 mult 1 units Angstroms Eh values 0.80000001 0.83039474 0.82090001 0.78534801 0.84180001 0.74199205 0.86270002 0.70138708 0.88360001 0.66411253 0.90450001 0.6304289 0.92540002 0.60038864 0.94630001 0.57391195 0.96720001 0.55083825 0.98810001 0.5309612 1.009 0.51404842 1.0299 0.49975308 1.0508 0.48764988 1.0717 0.47738292 1.0926 0.46865953 1.1135 0.46123817 1.1344 0.45491868 1.1553 0.44953464 1.1762 0.4449472 1.1971 0.44104007 1.218 0.43771564 1.2389 0.43489163 1.2598 0.43249853 1.2807 0.43047797 1.3016 0.42882751 1.3225 0.42761952 1.3434 0.42690902 1.3643 0.42672961 1.3852 0.42709862 1.4061 0.42802053 1.427 0.42944542 1.4479 0.43125447 1.4688 0.43334428 1.4897 0.43563144 1.5106 0.43804883 1.5315 0.4405427 1.5524 0.44307023 1.5733 0.44559752 1.5942 0.44809795 1.6151 0.4505509 1.636 0.45294059 1.6569 0.45525521 1.6778 0.45748615 1.6987 0.45962743 1.7196 0.46167515 1.7405 0.4636271 1.7614 0.46548242 1.7823 0.46724134 1.8032001 0.46890489 1.8241 0.47047477 1.845 0.4719532 1.8659 0.47334274 1.8868 0.47464622 1.9077 0.47586666 1.9286 0.47700722 1.9495 0.47807109 1.9704 0.47906151 1.9913 0.47998168 2.0122001 0.48083534 2.0330999 0.4816347 2.054 0.48239688 2.0749 0.48313656 2.0958 0.4838661 2.1167 0.48459588 2.1376 0.48533459 2.1585 0.48608942 2.1794 0.48686632 2.2003 0.48767015 2.2212 0.48850481 2.2421001 0.48937344 2.263 0.49027846 2.2839 0.49122173 2.3048 0.49220459 2.3257 0.49322798 2.3466 0.49429245 2.3675 0.49539826 2.3884 0.49654541 2.4093 0.4977337 2.4302 0.49896273 2.4511001 0.50023197 2.4719999 0.50154074 2.4929 0.5028883 2.5138 0.50427321 2.5347 0.50568714 2.5556 0.50711843 2.5765 0.50855688 2.5974 0.50999363 2.6183 0.51142106 2.6392 0.51283259 2.6601 0.51422262 2.6810001 0.51558635 2.7018999 0.51691975 2.7228 0.51821943 2.7437 0.51948257 2.7646 0.52070688 2.7855 0.5218905 2.8064001 0.52303196 2.8272999 0.52413012 2.8481999 0.52518419 2.8690999 0.52619362 2.8899999 0.52715807 2.9108999 0.52807742 2.9317999 0.52895173 2.9527 0.5297812 2.9736 0.53056616 2.9945 0.53130705 3.0154 0.53200462 3.0363 0.53266147 3.0572 0.53328096 3.0781 0.53386619 3.099 0.53442002 3.1199 0.53494507 3.1408001 0.53544374 3.1617001 0.53591826 3.1826001 0.53637065 3.2035001 0.5368028 3.2244001 0.53721643 3.2453001 0.53761313 3.2661999 0.53799436 3.2870999 0.53836146 3.3079999 0.53871568 3.3288999 0.53905816 3.3497999 0.53938993 3.3706999 0.53971197 3.3916 0.54002517 3.4125 0.54033034 3.4334 0.54062824 3.4543 0.54091957 3.4752 0.54120494 3.4961 0.54148497 3.517 0.54176018 3.5379 0.54203107 3.5588 0.54229809 3.5797001 0.54256168 3.6006001 0.5428222 3.6215001 0.54307987 3.6424001 0.54333431 3.6633001 0.54358506 3.6842001 0.54383174 3.7050999 0.54407398 3.7259999 0.54431148 3.7468999 0.54454397 3.7677999 0.54477123 3.7886999 0.54499305 3.8095999 0.54520927 3.8304999 0.54541975 3.8514 0.54562437 3.8723 0.54582304 3.8932 0.54601568 3.9141 0.54620226 3.935 0.54638272 3.9559 0.54655705 3.9768 0.54672524 3.9977 0.5468873 4.0186 0.54704327 4.0395001 0.54719333 4.0604001 0.5473377 4.0813001 0.5474766 4.1022001 0.54761023 4.1231001 0.54773878 4.1439999 0.54786244 4.1648999 0.54798139 4.1857999 0.54809581 4.2066999 0.54820586 4.2275999 0.54831169 4.2484999 0.54841347 4.2693999 0.54851133 4.2903 0.54860542 4.3112 0.54869587 4.3321 0.5487828 4.353 0.54886636 4.3739 0.54894664 4.3948 0.54902378 4.4157 0.54909787 4.4366 0.54916903 4.4575 0.54923736 4.4784001 0.54930294 4.4993001 0.54936589 4.5202001 0.54942628 4.5411001 0.54948421 4.5620001 0.54953976 4.5829001 0.54959301 4.6037999 0.54964403 4.6246999 0.5496929 4.6455999 0.5497397 4.6664999 0.54978449 4.6873999 0.54982734 4.7082999 0.54986831 4.7291999 0.54990747 4.7501 0.54994487 4.771 0.54998057 4.7919 0.55001463 4.8128002 0.55004709 4.8337 0.55007802 4.8545998 0.55010746 4.8755 0.55013546 4.8963998 0.55016206 4.9173 0.5501873 4.9381998 0.55021124 4.9591001 0.55023391 4.9799998 0.55025536 end INTENSITY absorption thresh_intes 1e-30 thresh_line 1e-30 temperature 10000 nspin 0.5 1.5 linelist 4s-x-L3.00-J120 J, 0.0 - 120 freq-window 0.0, 1000000.0 energy low 0., 37239.9374, upper 80000, 1.00E+06 end dipole 1 2 name "<4S+ |DMZ| X1Sigma+ >" spin 0.0 0.0 lambda 0 0 type grid factor 1 (0, 1 or i) units Angstroms ea0 values 0.8000 0.0259 1.0000 0.0177 1.2750 0.1063 1.4000 0.6348 2.0000 0.6106 2.5000 0.4562 3.0000 0.2685 3.6000 0.1236 4.0000 0.0880 5.0000 0.0607 end