(PREAMBLE) atoms O H molecule OH (Total number of states taken into account) nstates 4 (Total angular momentum quantum - a value or an interval) jrot 1.5, 0.5, 2.5 - 50.5 (Defining the integration grid) grid npoints 1001 (odd) range 0.53 8.0 type 0 (nsub) end symmetry Cs(M) EigenSolver SYEV enermax 134000 end VIBRATIONALBASIS vmax 110,250,200,120 END checkpoint density save filename ./wavefunctions/OH_wfnc end ASSIGN_V_BY_COUNT PRINT_PECS_AND_COUPLINGS_TO_FILE poten 1 name "X2Pi" type EMO lambda 1 mult 2 units cm-1 values TE 0.00000000000000E+00 RE 9.69809552526192E-01 AE 3.73772156140000E+04 RREF -1.00000000000000E+00 PL 4.00000000000000E+00 PR 3.00000000000000E+00 NL 6.00000000000000E+00 NR 9.00000000000000E+00 A0 2.29114763515499E+00 A1 -7.52718263809375E-03 A2 1.46481087073524E-01 A3 -3.97870509514063E-02 A4 2.07283939159185E-01 A5 1.63907964222671E+00 A6 1.89971668669960E+00 A7 -1.76923690641228E+01 A8 2.80367768191292E+01 A9 -1.33339147004609E+01 end poten 2 name "A2Sigma+" type EMO symmetry + lambda 0 mult 2 units cm-1 values TE 3.26640787475633E+04 RE 1.01227279150395E+00 AE 5.32450776140000E+04 RREF -1.00000000000000E+00 PL 3.00000000000000E+00 PR 3.00000000000000E+00 NL 4.00000000000000E+00 NR 8.00000000000000E+00 A0 2.63267869514865E+00 A1 1.48101428562638E-01 A2 3.03977044162708E-01 A3 7.60359764041731E-01 A4 1.42883481603977E+00 A5 -5.63390009269025E+00 A6 -1.11159937530779E+00 A7 2.53910570928310E+01 A8 -2.21313435262505E+01 end poten 3 name "B2Sigma+" type MLR symmetry + lambda 0 mult 2 units cm-1 values TE 69794.8138036 (69924.06940361428-110.8700 ab initio - initial obs - calc and then 69813.1994036-18.3856, fixed by hand) RE 1.86270304 (ab initio) AE 71169.803014 RREF -1.00000000000000E+00 P 2.00000000000000E+00 NL 4.00000000000000E+00 NR 1.00000000000000E+00 B0 -0.656935723018206 B1 6.320934592677041 B2 9.999999999985892 B3 6.522667418181122 C0 0.00000000000000E+00 C1 0.00000000000000E+00 C2 0.00000000000000E+00 C3 0.00000000000000E+00 C4 0.00000000000000E+00 C5 0.00000000000000E+00 C6 4.76866400000000E+04 end poten 4 name "C2Sigma+" type MLR symmetry + lambda 0 mult 2 units cm-1 values TE 8.94413285886000E+04 fit RE 2.03580048967547E+00 fit AE 1.35271377666126E+05 RREF -2.04507834589323E+00 P 2.00000000000000E+00 NL 5.00000000000000E+00 NR 1.00000000000000E+00 B0 3.90056859998523E-01 B1 0.00000000000000E+00 B2 0.00000000000000E+00 B3 0.00000000000000E+00 B4 0.00000000000000E+00 C0 0.00000000000000E+00 C1 1.16140926279500E+05 end (AI) abinitio poten 1 name "X2Pi" type grid lambda 1 mult 2 values 5.291772490E-01 1.346883743E+05 6.350126988E-01 5.460314591E+04 6.879304237E-01 3.292972077E+04 7.937658735E-01 9.537267842E+03 8.466835984E-01 4.067145048E+03 8.996013233E-01 1.160029000E+03 9.525190482E-01 5.403398590E+01 9.789779107E-01 0.000000000E+00 1.005436773E+00 2.055321468E+02 1.031895636E+00 6.260448431E+02 1.058354498E+00 1.223595526E+03 1.111272223E+00 2.825290142E+03 1.164189948E+00 4.805039630E+03 1.270025398E+00 9.339873091E+03 1.375860847E+00 1.405052724E+04 1.481696297E+00 1.852017485E+04 1.587531747E+00 2.252936572E+04 1.693367197E+00 2.597172609E+04 1.799202647E+00 2.881171436E+04 1.905038096E+00 3.106522709E+04 2.010873546E+00 3.278833325E+04 2.116708996E+00 3.406414773E+04 2.381297621E+00 3.589345489E+04 2.645886245E+00 3.666130893E+04 2.910474870E+00 3.698608025E+04 3.175063494E+00 3.712806373E+04 4.233417992E+00 3.724620415E+04 5.291772490E+00 3.725585940E+04 end abinitio poten 2 name "A2Sigma+" type grid symmetry + lambda 0 mult 2 values 5.291772490E-01 1.733100142E+05 6.350126988E-01 9.187943851E+04 6.879304237E-01 6.955690087E+04 7.937658735E-01 4.483876668E+04 8.466835984E-01 3.867901188E+04 8.996013233E-01 3.506130701E+04 9.525190482E-01 3.322153630E+04 9.789779107E-01 3.279304426E+04 1.005436773E+00 3.262066077E+04 1.031895636E+00 3.266010793E+04 1.058354498E+00 3.287355117E+04 1.111272223E+00 3.369634413E+04 1.164189948E+00 3.487075371E+04 1.270025398E+00 3.786748838E+04 1.375860847E+00 4.105969243E+04 1.481696297E+00 4.404186793E+04 1.587531747E+00 4.659898675E+04 1.693367197E+00 4.863097678E+04 1.799202647E+00 5.013185588E+04 1.905038096E+00 5.117265433E+04 2.010873546E+00 5.186283034E+04 2.116708996E+00 5.230955858E+04 2.381297621E+00 5.284928745E+04 2.645886245E+00 5.303980768E+04 2.910474870E+00 5.311638751E+04 3.175063494E+00 5.315263076E+04 4.233417992E+00 5.319674062E+04 5.291772490E+00 5.320425622E+04 end abinitio poten 3 name "B2Sigma+" type grid symmetry + lambda 0 mult 2 values 0.529177000 243618.210774636 1.0 0.582094701 194201.191151776 1.0 0.635012400 160359.272047223 1.0 0.687930100 137081.415293060 1.0 0.740847800 121068.429966705 1.0 0.793765500 110041.418805529 1.0 0.846683201 102390.482724562 1.0 0.899600900 96955.577593217 1.0 0.952518600 92897.959165479 1.0 1.005436300 89635.429285095 1.0 1.058354000 86811.135372165 1.0 1.111271700 84253.966226150 1.0 1.164189402 81934.029402452 1.0 1.217107100 79811.659251188 1.0 1.270024800 77874.775888721 1.0 1.322942500 76199.918897518 1.0 1.375860200 74763.589128947 1.0 1.428777900 73554.323423081 1.0 1.434069670 73445.402553706 1.0 1.439361440 73338.590835523 1.0 1.444653210 73233.905826506 1.0 1.449944982 73131.334358173 1.0 1.455236750 73030.821561872 1.0 1.460528520 72932.358658617 1.0 1.465820290 72835.958816882 1.0 1.471112060 72741.661542103 1.0 1.476403830 72649.308812543 1.0 1.481695600 72558.959886358 1.0 1.486987370 72470.592816082 1.0 1.492279140 72384.196627981 1.0 1.497570910 72299.738400866 1.0 1.502862680 72217.229108464 1.0 1.508154450 72136.732398419 1.0 1.513446220 72058.046354070 1.0 1.518737990 71981.247791540 1.0 1.524029760 71906.319152858 1.0 1.529321530 71833.242880055 1.0 1.534613300 71762.001415157 1.0 1.539905070 71692.566226462 1.0 1.545196840 71624.943898215 1.0 1.550488612 71559.105898706 1.0 1.555780380 71495.034669969 1.0 1.561072152 71432.706069795 1.0 1.566363920 71372.115708692 1.0 1.571655690 71313.237249703 1.0 1.576947460 71256.057524348 1.0 1.582239230 71200.552390423 1.0 1.587531000 71146.708679445 1.0 1.592822770 71094.502249206 1.0 1.598114540 71043.919931229 1.0 1.603406310 70994.941972800 1.0 1.608698080 70947.548621197 1.0 1.613989850 70901.731097437 1.0 1.619281620 70857.491596270 1.0 1.624573390 70814.740133091 1.0 1.629865160 70773.496460621 1.0 1.635156930 70733.743020888 1.0 1.640448700 70695.460061177 1.0 1.645740470 70658.625634025 1.0 1.651032242 70623.182676027 1.0 1.656324010 70589.190445334 1.0 1.661615780 70556.585294301 1.0 1.666907550 70525.349664957 1.0 1.672199320 70495.494531040 1.0 1.677491090 70466.932102690 1.0 1.682782860 70439.701885346 1.0 1.688074630 70413.729257632 1.0 1.693366402 70389.018609040 1.0 1.698658170 70365.545797364 1.0 1.703949942 70343.291069881 1.0 1.709241710 70322.230284387 1.0 1.714533480 70302.334909176 1.0 1.719825250 70283.552270340 1.0 1.725117020 70265.904315343 1.0 1.730408790 70249.318617552 1.0 1.735700560 70233.707387121 1.0 1.740992330 70218.912602313 1.0 1.746284100 70179.817586472 1.0 1.751575870 70167.279000860 1.0 1.756867640 70155.754388038 1.0 1.762159410 70145.219605800 1.0 1.767451180 70135.637343453 1.0 1.772742950 70127.062469659 1.0 1.778034720 70119.308430981 1.0 1.783326490 70112.416927599 1.0 1.788618260 70106.326506617 1.0 1.793910032 70100.817693403 1.0 1.799201800 70079.355269336 1.0 1.804493570 70075.571526713 1.0 1.809785340 70072.562529538 1.0 1.815077110 70070.306330339 1.0 1.820368880 70068.778786916 1.0 1.825660650 70067.960146545 1.0 1.830952420 70067.824072276 1.0 1.836244190 70068.353006133 1.0 1.841535960 70069.522805912 1.0 1.846827730 70071.313718892 1.0 1.852119500 70073.631370986 1.0 1.857411270 70076.598667983 1.0 1.862703040 70048.641989614 1.0 1.867994810 70052.390616293 1.0 1.873286580 70056.648424115 1.0 1.878578350 70061.400049856 1.0 1.883870120 70066.616961811 1.0 1.889161890 70072.285991503 1.0 1.894453660 70078.328128067 1.0 1.899745430 70084.833356098 1.0 1.905037200 70091.722664735 1.0 1.910328970 70098.967522273 1.0 1.915620740 70107.992319057 1.0 1.920912510 70116.404781624 1.0 1.926204280 70125.113534943 1.0 1.931496050 70134.111994775 1.0 1.936787820 70143.389187384 1.0 1.942079590 70152.934139042 1.0 1.947371360 70162.733681272 1.0 1.952663130 70172.774645595 1.0 1.957954900 70183.039474039 1.0 1.963246670 70193.514998130 1.0 1.968538440 70204.188049386 1.0 1.973830210 70215.043264586 1.0 1.979121980 70226.067475251 1.0 1.984413750 70237.249707649 1.0 1.989705520 70248.572403811 1.0 1.994997290 70260.024590004 1.0 2.000289060 70271.593097752 1.0 2.005580830 70283.269148067 1.0 2.010872600 70295.037377729 1.0 2.016164373 70306.889007750 1.0 2.021456140 70318.810869649 1.0 2.026747910 70330.794184450 1.0 2.032039680 70342.827978412 1.0 2.037331450 70354.903472553 1.0 2.042623220 70367.007498399 1.0 2.047914990 70379.135666452 1.0 2.053206760 70391.277002984 1.0 2.058498530 70403.420534261 1.0 2.063790300 70415.561870793 1.0 2.069082073 70427.690038849 1.0 2.074373840 70439.800648930 1.0 2.079665610 70451.913453759 1.0 2.084957380 70463.964805693 1.0 2.090249150 70475.976652193 1.0 2.095540920 70487.940214274 1.0 2.100832693 70499.855491939 1.0 2.106124460 70511.711511450 1.0 2.111416230 70523.503883321 1.0 2.116708000 70535.228218055 1.0 2.121999770 70546.913047357 1.0 2.127291540 70558.488139343 1.0 2.132583310 70569.982025714 1.0 2.137875080 70581.412264445 1.0 2.143166850 70592.732765862 1.0 2.148458620 70603.958893184 1.0 2.153750393 70615.088451674 1.0 2.159042163 70626.123636069 1.0 2.164333930 70637.053472643 1.0 2.169625700 70647.880156140 1.0 2.174917470 70658.599297071 1.0 2.180209240 70669.210895431 1.0 2.185501010 70679.710561729 1.0 2.190792780 70690.098295967 1.0 2.196084550 70700.371903397 1.0 2.201376320 70710.529189275 1.0 2.206668090 70720.567958849 1.0 2.211959860 70730.492601619 1.0 2.217251633 70740.296533343 1.0 2.222543400 70749.981948763 1.0 2.227835170 70759.548847886 1.0 2.233126940 70768.995035960 1.0 2.238418714 70778.320512988 1.0 2.243710483 70787.523084226 1.0 2.249002250 70796.607139160 1.0 2.254294020 70805.568288303 1.0 2.259585790 70814.410921146 1.0 2.264877560 70823.130648196 1.0 2.270169330 70831.731858944 1.0 2.275461100 70840.214553396 1.0 2.280752870 70848.576536798 1.0 2.286044640 70856.822198648 1.0 2.291336410 70864.949344197 1.0 2.296628180 70872.960168191 1.0 2.301919950 70868.708944607 1.0 2.307211720 70876.219366446 1.0 2.312503490 70883.613466733 1.0 2.317795260 70890.886855971 1.0 2.323087030 70898.046118401 1.0 2.328378803 70905.089059276 1.0 2.333670570 70912.020068091 1.0 2.338962340 70918.834755353 1.0 2.344254110 70925.539705301 1.0 2.349545884 70932.137112679 1.0 2.354837653 70938.618198501 1.0 2.360129420 70944.989547011 1.0 2.365421190 70951.253352952 1.0 2.370712960 70957.409616323 1.0 2.376004730 70963.462726617 1.0 2.381296500 70969.410489089 1.0 2.386588270 70975.255098488 1.0 2.391880040 70980.996554810 1.0 2.397171810 70986.637052800 1.0 2.402463580 70992.178787206 1.0 2.407755350 70997.623952779 1.0 2.413047120 71002.970354765 1.0 2.418338890 71008.220187913 1.0 2.423630660 71013.377841720 1.0 2.428922430 71018.441121434 1.0 2.434214200 71023.431974518 1.0 2.439505974 71028.313090291 1.0 2.492423670 71072.456022621 1.0 2.545341370 71109.101701594 1.0 2.598259070 71139.437484952 1.0 2.651176770 71164.626588236 1.0 2.704094470 71185.608362866 1.0 2.757012170 71203.179501741 1.0 2.809929870 71217.998428759 1.0 2.862847570 71230.477756221 1.0 2.915765270 71241.111302047 1.0 2.968682970 71250.182188505 1.0 3.021600670 71257.942811422 1.0 3.074518370 71264.592892709 1.0 3.127436073 71270.305817328 1.0 3.180353770 71275.195712083 1.0 3.233271470 71279.394261758 1.0 3.286189170 71282.965113986 1.0 3.339106870 71286.000448119 1.0 3.392024570 71288.568301290 1.0 3.444942270 71290.723542157 1.0 3.497859974 71292.529818363 1.0 3.550777670 71294.017856353 1.0 3.603695370 71295.231551056 1.0 3.656613070 71296.188460444 1.0 3.709530770 71296.930284692 1.0 3.762448470 71297.481166014 1.0 3.815366170 71297.871830857 1.0 3.868283870 71298.117642441 1.0 3.921201570 71298.233963997 1.0 3.974119270 71298.247132472 1.0 4.027036970 71298.172511098 1.0 4.079954670 71298.012294619 1.0 4.132872370 71297.788430497 1.0 4.185790070 71297.503113479 1.0 4.238707770 71297.180485773 1.0 4.291625470 71296.802989409 1.0 4.344543170 71296.394766598 1.0 4.397460870 71295.944843605 1.0 4.450378570 71295.461999420 1.0 4.503296270 71294.939649801 1.0 4.556213970 71294.375600000 1.0 4.656213970 71294.375600000 1.0 5.249967970 71294.375600000 1.0 5.843721980 71294.375600000 1.0 6.437475980 71294.375600000 1.0 7.031229980 71294.375600000 1.0 7.624983990 71294.375600000 1.0 8.218737990 71294.375600000 1.0 8.812491990 71294.375600000 1.0 9.406245100 71294.375600000 1.0 10.00000000 71294.375600000 1.0 end (HSOC) spin-orbit-x 1 1 name "" mult 2 2 lambda 1 1 sigma 0.5 0.5 factor i -i -i type polynom_decay_24 morphing values RE 9.70655034637882E-01 BETA 8.00000000000000E-01 GAMMA 2.00000000000000E-02 P 6.00000000000000E+00 B0 1.00712138450024E+00 B1 0.00000000000000E+00 B2 2.06468962017943E-01 BINF 1.00000000000000E+00 end spin-orbit-x 1 2 name "" mult 2 2 sigma -0.5 0.5 lambda 1 0 factor i -i 0 type polynom_decay_24 morphing values RE 9.70655034637882E-01 BETA 8.00000000000000E-01 GAMMA 2.00000000000000E-02 P 6.00000000000000E+00 B0 9.65501720583198E-01 B1 1.71255612357837E-01 B2 0.00000000000000E+00 B3 0.00000000000000E+00 BINF 1.00000000000000E+00 end (AI) abinitio spin-orbit-x 1 1 name "" mult 2 2 lambda 1 1 sigma 0.5 0.5 factor i -i -i type grid units angstrom cm-1 values 5.291772490E-01 7.205852374E+01 6.350126988E-01 7.008782527E+01 6.879304237E-01 6.958270690E+01 7.937658735E-01 6.905080154E+01 8.466835984E-01 6.893617052E+01 8.996013233E-01 6.890562301E+01 9.525190482E-01 6.894100138E+01 9.789779107E-01 6.897782739E+01 1.005436773E+00 6.911807391E+01 1.031895636E+00 6.916428499E+01 1.058354498E+00 6.921721729E+01 1.111272223E+00 6.933549610E+01 1.164189948E+00 6.961801519E+01 1.270025398E+00 6.983739051E+01 1.375860847E+00 7.002857804E+01 1.481696297E+00 7.011020610E+01 1.587531747E+00 6.994467562E+01 1.693367197E+00 6.936741112E+01 1.799202647E+00 6.825644083E+01 1.905038096E+00 6.656758410E+01 2.010873546E+00 6.441044558E+01 2.116708996E+00 6.203007056E+01 2.381297621E+00 5.672246173E+01 2.645886245E+00 5.351371966E+01 2.910474870E+00 5.196081679E+01 3.175063494E+00 5.127831350E+01 4.233417992E+00 5.080816637E+01 5.291772490E+00 5.079754221E+01 end abinitio spin-orbit-x 1 2 name "" mult 2 2 sigma -0.5 0.5 lambda 1 0 factor i -i 0 type grid values 5.291772490E-01 6.611320911E+01 6.350126988E-01 6.350215736E+01 6.879304237E-01 6.224388771E+01 7.937658735E-01 6.015295197E+01 8.466835984E-01 5.924171950E+01 8.996013233E-01 5.838733472E+01 9.525190482E-01 5.756822459E+01 9.789779107E-01 5.716646655E+01 1.005436773E+00 5.687431480E+01 1.031895636E+00 5.647363321E+01 1.058354498E+00 5.607228759E+01 1.111272223E+00 5.525948606E+01 1.164189948E+00 5.459364016E+01 1.270025398E+00 5.284510027E+01 1.375860847E+00 5.096812477E+01 1.481696297E+00 4.884015140E+01 1.587531747E+00 4.631719472E+01 1.693367197E+00 4.337594308E+01 1.799202647E+00 4.025881728E+01 1.905038096E+00 3.731714701E+01 2.010873546E+00 3.481070476E+01 2.116708996E+00 3.282829798E+01 2.381297621E+00 2.981989100E+01 2.645886245E+00 2.851996305E+01 2.910474870E+00 2.799335732E+01 3.175063494E+00 2.778578249E+01 4.233417992E+00 2.765743420E+01 5.291772490E+00 2.765442334E+01 end (Angular Momentum) lx 2 1 name "" mult 2 2 sigma 0.5 -0.5 lambda 0 1 factor i 0 -i type polynom_decay_24 morphing values RE 9.70444387498100E-01 BETA 8.00000000000000E-01 GAMMA 2.00000000000000E-02 P 2.00000000000000E+00 B0 9.88722593268785E-01 B1 -6.36650931181418E-02 B2 0.00000000000000E+00 B3 0.00000000000000E+00 BINF 1.00000000000000E+00 end (lx 3 1) (name "") (mult 2 2) (sigma 0.5 -0.5) (lambda 0 1) (factor i) ( 0 -i) (type polynom) (values) (A0 1.00000000000000E+00 ) (RE 9.69785542585072E-01 ) (A1 0.00000000000000E+00) (end) (AI) abinitio lx 2 1 name "" mult 2 2 sigma 0.5 -0.5 lambda 0 1 factor i 0 -i type grid values 5.291772490E-01 8.944929403E-01 6.350126988E-01 9.180104834E-01 6.879304237E-01 9.281693463E-01 7.937658735E-01 9.443160357E-01 8.466835984E-01 9.501136150E-01 8.996013233E-01 9.543267581E-01 9.525190482E-01 9.569287898E-01 9.789779107E-01 9.576187702E-01 1.005436773E+00 9.578971410E-01 1.031895636E+00 9.577596374E-01 1.058354498E+00 9.572006481E-01 1.111272223E+00 9.547865574E-01 1.164189948E+00 9.505672082E-01 1.270025398E+00 9.361034700E-01 1.375860847E+00 9.118460979E-01 1.481696297E+00 8.744210847E-01 1.587531747E+00 8.196934796E-01 1.693367197E+00 7.450285248E-01 1.799202647E+00 6.522872043E-01 1.905038096E+00 5.486707161E-01 2.010873546E+00 4.440896531E-01 2.116708996E+00 3.474718220E-01 2.381297621E+00 1.689633572E-01 2.645886245E+00 7.520128560E-02 2.910474870E+00 3.212847148E-02 3.175063494E+00 1.344543490E-02 4.233417992E+00 3.761221860E-04 5.291772490E+00 9.672889000E-06 end BOB-ROT 2 2 name "" sigma 0.5 0.5 lambda 0 0 mult 2 2 type polynom factor 1 values A0 0.00000000000000E+00 RE 9.69785542585072E-01 end SPIN-ROT 1 1 name "" sigma 0.5 0.5 lambda 1 1 mult 2 2 type polynom factor 1 values A0 1.76108825111033E-05 RE 9.69785542585072E-01 end SPIN-ROT 2 2 name "" sigma 0.5 0.5 lambda 0 0 mult 2 2 type polynom factor 1 values A0 8.57815595161744E-03 RE 9.69785542585072E-01 end LAMBDA-P2Q 1 1 name "" mult 2 2 lambda 1 1 sigma 0.5 0.5 type polynom factor 1 values A0 -1.23137718494459E-02 RE 9.69785542585072E-01 end LAMBDA-Q 1 1 name "" mult 2 2 lambda 1 1 sigma 0.5 0.5 type polynom factor 1 values A0 1.21248198809779E-04 RE 9.69785542585072E-01 end SPIN-ROT 3 3 name "" sigma 0.5 0.5 lambda 0 0 mult 2 2 type POLYNOM factor 1 values A0 1.07484299456228E+01 RE 1.82291255925743E+00 A1 -6.27942731658091E+00 end (BOB-ROT 3 3) (name "") (sigma 0.5 0.5) (lambda 0 0) (mult 2 2) (type polynom) (factor 1) (values) (A0 0.00000000000000E+0 ) (RE 9.69785542585072E-01) (end) SPIN-ROT 4 4 name "" sigma 0.5 0.5 lambda 0 0 mult 2 2 type polynom factor 1 values A0 1.01998967064829E+00 fit RE 9.69785542585072E-01 A1 0.00000000000000E+00 end FITTING off JLIST 1.5 0.5 - 49.5 itmax 0 fit_type linur lock 200000 output ./fitFiles/OH (robust 0.001) (linear_search 4) (fit_scale 0.01) energies (J tau NN E S v Lambda Sigma Omega Weight) 00.5 -1 001 00126.44992158 1 00 -1 +0.5 -0.5 3.900000000000E-04 00.5 +1 001 00126.29219566 1 00 +1 -0.5 +0.5 3.900000000000E-04 01.5 -1 001 00000.00000000 1 00 -1 -0.5 -1.5 9.500000000000E-04 01.5 -1 002 00187.49317522 1 00 -1 +0.5 -0.5 6.300000000000E-04 01.5 +1 001 00000.05540284 1 00 +1 +0.5 +1.5 5.700000000000E-04 01.5 +1 002 00187.75292809 1 00 +1 -0.5 +0.5 6.300000000000E-04 02.5 -1 001 00083.92487792 1 00 -1 -0.5 -1.5 6.900000000000E-04 02.5 -1 002 00289.04437099 1 00 -1 +0.5 -0.5 6.900000000000E-04 02.5 +1 001 00083.72373676 1 00 +1 +0.5 +1.5 7.000000000000E-04 02.5 +1 002 00288.77228478 1 00 +1 -0.5 +0.5 7.000000000000E-04 03.5 -1 001 00201.93215065 1 00 -1 -0.5 -1.5 6.900000000000E-04 03.5 -1 002 00429.27949253 1 00 -1 +0.5 -0.5 6.700000000000E-04 03.5 +1 001 00202.37998304 1 00 +1 +0.5 +1.5 7.200000000000E-04 03.5 +1 002 00429.46262856 1 00 +1 -0.5 +0.5 7.000000000000E-04 04.5 -1 001 00355.91541828 1 00 -1 -0.5 -1.5 6.900000000000E-04 04.5 -1 002 00608.19406742 1 00 -1 +0.5 -0.5 7.000000000000E-04 04.5 +1 001 00355.12084882 1 00 +1 +0.5 +1.5 6.900000000000E-04 04.5 +1 002 00608.19906856 1 00 +1 -0.5 +0.5 6.400000000000E-04 05.5 -1 001 00543.59607241 1 00 -1 -0.5 -1.5 7.500000000000E-04 05.5 -1 002 00824.81683060 1 00 -1 +0.5 -0.5 6.100000000000E-04 05.5 +1 001 00544.82984118 1 00 +1 +0.5 +1.5 6.600000000000E-04 05.5 +1 002 00824.53122306 1 00 +1 -0.5 +0.5 6.600000000000E-04 06.5 -1 001 00769.24109433 1 00 -1 -0.5 -1.5 6.700000000000E-04 06.5 -1 002 01077.85813300 1 00 -1 +0.5 -0.5 6.000000000000E-04 06.5 +1 001 00767.48209631 1 00 +1 +0.5 +1.5 7.000000000000E-04 06.5 +1 002 01078.51010918 1 00 +1 -0.5 +0.5 5.800000000000E-04 07.5 -1 001 01026.75580043 1 00 -1 -0.5 -1.5 6.100000000000E-04 07.5 -1 002 01368.71614184 1 00 -1 +0.5 -0.5 5.500000000000E-04 07.5 +1 001 01029.11905329 1 00 +1 +0.5 +1.5 6.300000000000E-04 07.5 +1 002 01367.61873453 1 00 +1 -0.5 +0.5 5.500000000000E-04 08.5 -1 001 01324.31816356 1 00 -1 -0.5 -1.5 5.700000000000E-04 08.5 -1 002 01693.28599054 1 00 -1 +0.5 -0.5 5.200000000000E-04 08.5 +1 001 01321.27647011 1 00 +1 +0.5 +1.5 5.500000000000E-04 08.5 +1 002 01694.90241672 1 00 +1 -0.5 +0.5 5.200000000000E-04 09.5 -1 001 01650.81065830 1 00 -1 -0.5 -1.5 5.500000000000E-04 09.5 -1 002 02056.54529593 1 00 -1 +0.5 -0.5 5.400000000000E-04 09.5 +1 001 01654.59997995 1 00 +1 +0.5 +1.5 5.500000000000E-04 09.5 +1 002 02054.34054117 1 00 +1 -0.5 +0.5 5.100000000000E-04 10.5 -1 001 02019.64994279 1 00 -1 -0.5 -1.5 5.100000000000E-04 10.5 -1 002 02450.25558208 1 00 -1 +0.5 -0.5 5.400000000000E-04 10.5 +1 001 02015.04821280 1 00 +1 +0.5 +1.5 5.200000000000E-04 10.5 +1 002 02453.11315997 1 00 +1 -0.5 +0.5 5.400000000000E-04 11.5 -1 001 02413.61418686 1 00 -1 -0.5 -1.5 5.500000000000E-04 11.5 -1 002 02884.05778192 1 00 -1 +0.5 -0.5 5.200000000000E-04 11.5 +1 001 02419.08866803 1 00 +1 +0.5 +1.5 5.100000000000E-04 11.5 +1 002 02880.48743644 1 00 +1 -0.5 +0.5 5.500000000000E-04 12.5 -1 001 02852.47927377 1 00 -1 -0.5 -1.5 4.900000000000E-04 12.5 -1 002 03344.46932754 1 00 -1 +0.5 -0.5 5.200000000000E-04 12.5 +1 001 02846.07639620 1 00 +1 +0.5 +1.5 5.200000000000E-04 12.5 +1 002 03348.80824706 1 00 +1 -0.5 +0.5 5.100000000000E-04 13.5 -1 001 03311.95161129 1 00 -1 -0.5 -1.5 5.200000000000E-04 13.5 -1 002 03846.76670102 1 00 -1 +0.5 -0.5 5.200000000000E-04 13.5 +1 001 03319.33458793 1 00 +1 +0.5 +1.5 4.800000000000E-04 13.5 +1 002 03841.60785065 1 00 +1 -0.5 +0.5 5.200000000000E-04 14.5 -1 001 03819.11994633 1 00 -1 -0.5 -1.5 4.900000000000E-04 14.5 -1 002 04371.28066551 1 00 -1 +0.5 -0.5 4.900000000000E-04 14.5 +1 001 03810.71005756 1 00 +1 +0.5 +1.5 4.900000000000E-04 14.5 +1 002 04377.30651634 1 00 +1 -0.5 +0.5 4.900000000000E-04 15.5 -1 001 04341.77841698 1 00 -1 -0.5 -1.5 4.900000000000E-04 15.5 -1 002 04939.77106998 1 00 -1 +0.5 -0.5 4.900000000000E-04 15.5 +1 001 04351.25785560 1 00 +1 +0.5 +1.5 4.900000000000E-04 15.5 +1 002 04932.83575450 1 00 +1 -0.5 +0.5 4.800000000000E-04 16.5 -1 001 04915.12979406 1 00 -1 -0.5 -1.5 4.300000000000E-04 16.5 -1 002 05525.59049983 1 00 -1 +0.5 -0.5 4.600000000000E-04 16.5 +1 001 04904.54308148 1 00 +1 +0.5 +1.5 4.600000000000E-04 16.5 +1 002 05533.47334094 1 00 +1 -0.5 +0.5 4.500000000000E-04 17.5 -1 001 05498.35195584 1 00 -1 -0.5 -1.5 3.900000000000E-04 17.5 -1 002 06157.69621700 1 00 -1 +0.5 -0.5 3.500000000000E-04 17.5 +1 001 05510.07917896 1 00 +1 +0.5 +1.5 3.700000000000E-04 17.5 +1 002 06148.83258274 1 00 +1 -0.5 +0.5 4.200000000000E-04 18.5 -1 001 06135.41305214 1 00 -1 -0.5 -1.5 3.900000000000E-04 18.5 -1 002 06801.81980048 1 00 -1 +0.5 -0.5 3.900000000000E-04 18.5 +1 001 06122.51709274 1 00 +1 +0.5 +1.5 3.900000000000E-04 18.5 +1 002 06811.69284828 1 00 +1 -0.5 +0.5 3.900000000000E-04 19.5 -1 001 06776.31602747 1 00 -1 -0.5 -1.5 3.000000000000E-04 19.5 -1 002 07494.68750700 1 00 -1 +0.5 -0.5 2.600000000000E-04 19.5 +1 001 06790.40410606 1 00 +1 +0.5 +1.5 2.800000000000E-04 19.5 +1 002 07483.78120630 1 00 +1 -0.5 +0.5 3.000000000000E-04 20.5 -1 001 07474.29259819 1 00 -1 -0.5 -1.5 2.800000000000E-04 20.5 -1 002 08193.91779304 1 00 -1 +0.5 -0.5 2.800000000000E-04 20.5 +1 001 07458.99414248 1 00 +1 +0.5 +1.5 2.800000000000E-04 20.5 +1 002 08205.87616495 1 00 +1 -0.5 +0.5 2.800000000000E-04 21.5 -1 001 08169.76574677 1 00 -1 -0.5 -1.5 2.300000000000E-04 21.5 -1 002 08944.42800885 1 00 -1 +0.5 -0.5 2.300000000000E-04 21.5 +1 001 08186.28778598 1 00 +1 +0.5 +1.5 2.500000000000E-04 21.5 +1 002 08931.40349831 1 00 +1 -0.5 +0.5 2.500000000000E-04 22.5 -1 001 08925.56972699 1 00 -1 -0.5 -1.5 2.200000000000E-04 22.5 -1 002 09695.38648232 1 00 -1 +0.5 -0.5 2.300000000000E-04 22.5 +1 001 08907.81571005 1 00 +1 +0.5 +1.5 2.300000000000E-04 22.5 +1 002 09709.48600201 1 00 +1 -0.5 +0.5 2.200000000000E-04 23.5 -1 001 09672.30208760 1 00 -1 -0.5 -1.5 2.300000000000E-04 23.5 -1 002 10500.16880363 1 00 -1 +0.5 -0.5 2.300000000000E-04 23.5 +1 001 09691.29070908 1 00 +1 +0.5 +1.5 2.200000000000E-04 23.5 +1 002 10484.98998959 1 00 +1 -0.5 +0.5 2.900000000000E-04 24.5 -1 001 10482.57673623 1 00 -1 -0.5 -1.5 2.400000000000E-04 24.5 -1 002 11299.31396016 1 00 -1 +0.5 -0.5 2.800000000000E-04 24.5 +1 001 10462.35553325 1 00 +1 +0.5 +1.5 2.600000000000E-04 24.5 +1 002 11315.57100140 1 00 +1 -0.5 +0.5 2.300000000000E-04 25.5 -1 001 11277.08280273 1 00 -1 -0.5 -1.5 2.600000000000E-04 25.5 -1 002 12154.76512278 1 00 -1 +0.5 -0.5 2.200000000000E-04 25.5 +1 001 11298.52922239 1 00 +1 +0.5 +1.5 2.400000000000E-04 25.5 +1 002 12137.43558982 1 00 +1 -0.5 +0.5 2.600000000000E-04 26.5 -1 001 12138.22630414 1 00 -1 -0.5 -1.5 2.300000000000E-04 26.5 -1 002 12998.41151385 1 00 -1 +0.5 -0.5 2.600000000000E-04 26.5 +1 001 12115.56708765 1 00 +1 +0.5 +1.5 2.400000000000E-04 26.5 +1 002 13016.80268886 1 00 +1 -0.5 +0.5 2.000000000000E-04 27.5 -1 001 12976.86952440 1 00 -1 -0.5 -1.5 2.400000000000E-04 27.5 -1 002 13900.71446823 1 00 -1 +0.5 -0.5 2.100000000000E-04 27.5 +1 001 13000.72389245 1 00 +1 +0.5 +1.5 2.200000000000E-04 27.5 +1 002 13881.27749866 1 00 +1 -0.5 +0.5 2.200000000000E-04 28.5 -1 001 13885.05747280 1 00 -1 -0.5 -1.5 1.400000000000E-04 28.5 -1 002 14785.05095944 1 00 -1 +0.5 -0.5 1.600000000000E-04 28.5 +1 001 13860.03050683 1 00 +1 +0.5 +1.5 1.600000000000E-04 28.5 +1 002 14805.51359307 1 00 +1 -0.5 +0.5 1.700000000000E-04 29.5 -1 001 14764.07140145 1 00 -1 -0.5 -1.5 1.700000000000E-04 29.5 -1 002 15730.19377810 1 00 -1 +0.5 -0.5 1.400000000000E-04 29.5 +1 001 14790.24311254 1 00 +1 +0.5 +1.5 1.500000000000E-04 29.5 +1 002 15708.73161871 1 00 +1 -0.5 +0.5 1.700000000000E-04 30.5 -1 001 15715.27792052 1 00 -1 -0.5 -1.5 1.500000000000E-04 30.5 -1 002 16651.30192756 1 00 -1 +0.5 -0.5 1.500000000000E-04 30.5 +1 001 15687.99422026 1 00 +1 +0.5 +1.5 1.500000000000E-04 30.5 +1 002 16673.73411898 1 00 +1 -0.5 +0.5 1.100000000000E-04 31.5 -1 001 16630.78501648 1 00 -1 -0.5 -1.5 1.200000000000E-04 31.5 -1 002 17635.09572037 1 00 -1 +0.5 -0.5 9.700000000000E-05 31.5 +1 001 16659.14343493 1 00 +1 +0.5 +1.5 1.200000000000E-04 31.5 +1 002 17611.72890388 1 00 +1 -0.5 +0.5 1.200000000000E-04 32.5 -1 001 17620.80314716 1 00 -1 -0.5 -1.5 1.200000000000E-04 32.5 -1 002 18588.96404888 1 00 -1 +0.5 -0.5 9.600000000000E-05 32.5 +1 001 17591.41344288 1 00 +1 +0.5 +1.5 1.200000000000E-04 32.5 +1 002 18613.22695762 1 00 +1 -0.5 +0.5 8.200000000000E-05 33.5 -1 001 18568.83263121 1 00 -1 -0.5 -1.5 8.200000000000E-05 33.5 -1 002 19607.05992052 1 00 -1 +0.5 -0.5 9.500000000000E-05 33.5 +1 001 18599.20777648 1 00 +1 +0.5 +1.5 9.500000000000E-05 33.5 +1 002 19581.94626674 1 00 +1 -0.5 +0.5 8.100000000000E-05 34.5 -1 001 19593.29045490 1 00 -1 -0.5 -1.5 9.500000000000E-05 34.5 -1 002 20589.59856685 1 00 -1 +0.5 -0.5 8.100000000000E-05 34.5 +1 001 19561.98389138 1 00 +1 +0.5 +1.5 8.100000000000E-05 34.5 +1 002 20615.51619018 1 00 +1 -0.5 +0.5 9.500000000000E-05 35.5 -1 001 20569.79154620 1 00 -1 -0.5 -1.5 8.100000000000E-05 35.5 -1 002 21637.50074580 1 00 -1 +0.5 -0.5 8.100000000000E-05 35.5 +1 001 20601.97488159 1 00 +1 +0.5 +1.5 9.400000000000E-05 35.5 +1 002 21610.83398071 1 00 +1 -0.5 +0.5 9.400000000000E-05 36.5 -1 001 21624.19017825 1 00 -1 -0.5 -1.5 4.500000000000E-05 36.5 -1 002 22644.57241244 1 00 -1 +0.5 -0.5 7.500000000000E-05 36.5 +1 001 21591.18515031 1 00 +1 +0.5 +1.5 6.000000000000E-05 36.5 +1 002 22671.93856797 1 00 +1 -0.5 +0.5 4.500000000000E-05 37.5 -1 001 22625.03662126 1 00 -1 -0.5 -1.5 7.500000000000E-05 37.5 -1 002 23717.65954163 1 00 -1 +0.5 -0.5 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1.500000000000E-04 01.5 +1 342 89479.18546517 4 01 00 +0.5 +0.5 1.500000000000E-04 02.5 -1 342 89503.58531320 4 01 00 -0.5 -0.5 1.500000000000E-04 02.5 +1 342 89481.42303730 4 01 00 +0.5 +0.5 1.500000000000E-04 03.5 -1 342 89506.84799891 4 01 00 -0.5 -0.5 1.500000000000E-04 03.5 +1 342 89536.30861428 4 01 00 +0.5 +0.5 1.500000000000E-04 04.5 -1 342 89577.15706496 4 01 00 -0.5 -0.5 1.500000000000E-04 04.5 +1 342 89540.35544006 4 01 00 +0.5 +0.5 1.300000000000E-04 05.5 -1 342 89582.19212163 4 01 00 -0.5 -0.5 1.500000000000E-04 05.5 +1 342 89626.37014304 4 01 00 +0.5 +0.5 1.300000000000E-04 06.5 -1 342 89683.61256247 4 01 00 -0.5 -0.5 3.000000000000E-05 06.5 +1 342 89632.36655620 4 01 00 +0.5 +0.5 1.300000000000E-04 07.5 -1 342 89690.27608788 4 01 00 -0.5 -0.5 3.000000000000E-05 end (bad energies) (49.5 -1 001 35584.69957560 1 00 -1 -0.5 -1.5 3.000000000000E-05) (49.5 -1 003 36721.34474000 1 00 -1 +0.5 -0.5 1.500000000000E-05) (49.5 +1 001 35620.71026917 1 00 +1 +0.5 +1.5 3.000000000000E-05) (49.5 +1 003 36692.02032000 1 00 +1 -0.5 +0.5 1.500000000000E-05) (36.5 -1 140 52482.24524615 2 00 00 -0.5 -0.5 0.000000000000E+00) (X/A/B) (dipole 1 1 (AB INITIO)) (name "") (lambda 1 1) (spin 0.5 0.5) (mult 2 2) (type grid) (factor 1) (units angstrom debye) (values) (0.529177249 1.354082756) (0.635012699 1.432885303) (0.687930424 1.470992127) (0.793765873 1.545248092) (0.846683598 1.580612668) (0.899601323 1.614010731) (0.952519048 1.644752097) (0.978977911 1.658898829) (1.005436773 1.672104343) (1.031895636 1.684272695) (1.058354498 1.695306134) (1.111272223 1.71356476) (1.164189948 1.726040612) (1.270025398 1.729985761) (1.375860847 1.699386649) (1.481696297 1.626923701) (1.587531747 1.508607088) (1.693367197 1.347195929) (1.799202647 1.154110092) (1.905038096 0.948065897) (2.010873546 0.749847772) (2.116708996 0.575620596) (2.381297621 0.277607003) (2.645886245 0.132364953) (2.91047487 0.065648958) (3.175063494 0.034525971) (4.233417992 0.005294604) (5.29177249 0.001825992) (end ) dipole 1 1 (Fitted Ab Initio Dipole) name "" lambda 1 1 spin 0.5 0.5 mult 2 2 type irreg_CHEBYSHEV factor 1 values b0 242.08601271058433 b1 -356.504618691637 b2 154.36043903993595 b3 -37.74938841032781 b4 -5.249365893143477 b5 6.040756636090009 b6 -1.9500187049288797 c1 1.5088205355094448 c2 1.735921422771212 c3 1.7154595073362038 c4 2.315976664585542 c5 1.2555771589374443 c6 2.703361405178246 end dipole 2 2 name "" spin 0.5 0.5 lambda 0 0 mult 2 2 type grid factor 1 units angstrom debye values 0.529177249 0.390386531 0.635012699 0.645025274 0.687930424 0.790225828 0.793765873 1.108582175 0.846683598 1.277130258 0.899601323 1.448165004 0.952519048 1.618482277 0.978977911 1.702357627 1.005436773 1.784775355 1.031895636 1.865242972 1.058354498 1.94327057 1.111272223 2.090026584 1.164189948 2.227485029 1.270025398 2.396860682 1.375860847 2.447630523 1.481696297 2.355784416 1.587531747 2.119003201 1.693367197 1.774990974 1.799202647 1.394112682 1.905038096 1.043477029 2.010873546 0.758634446 2.116708996 0.544451437 2.381297621 0.239487963 2.645886245 0.11306847 2.91047487 0.059183924 3.175063494 0.034661213 4.233417992 0.009500292 5.29177249 0.005080707 end dipole 3 3 name "" spin 0.5 0.5 lambda 0 0 mult 2 2 type grid factor 1 units angstrom debye values 0.529177249 -2.974945888 0.582094974 -2.968517879 0.635012699 -2.977058783 0.687930424 -3.002272129 0.740848149 -3.042197577 0.793765874 -3.088795897 0.846683598 -3.126522586 0.899601323 -3.13363405 0.952519048 -3.087594317 1.005436773 -2.973299505 1.058354498 -2.791024223 1.111272223 -2.558095639 1.164189948 -2.300306599 1.217107673 -2.059365738 1.270025398 -1.794957133 1.322943123 -1.538779462 1.375860847 -1.289968511 1.428778572 -1.041155717 1.481696297 -0.798888237 1.534614022 -0.561063094 1.587531747 -0.33046073 1.640449472 -0.112039236 1.693367197 0.087492223 1.746284922 0.260753492 1.799202647 0.426874529 1.852120372 0.530242432 1.905038096 0.595639413 1.957955821 0.625283096 2.010873546 0.624192229 2.063791271 0.599101452 2.116708996 0.55721332 2.169626721 0.505228378 2.222544446 0.448515553 2.275462171 0.390797407 2.328379896 0.334617569 2.381297621 0.282509145 2.434215345 0.236033187 2.48713307 0.195585025 2.540050795 0.160934524 2.59296852 0.131623187 2.645886245 0.107054275 2.69880397 0.086603286 2.751721695 0.069657232 2.80463942 0.055650324 2.857557145 0.044087669 2.91047487 0.034544606 2.963392594 0.02666639 3.016310319 0.020154667 3.069228044 0.014782318 3.122145769 0.010342066 3.175063494 0.006676586 3.227981219 0.003656219 3.280898944 0.00117728 3.333816669 -0.000848397 3.386734394 -0.002493483 3.439652119 -0.003813773 3.492569843 -0.00486478 3.545487568 -0.005688761 3.598405293 -0.006324991 3.651323018 -0.006810485 3.704240743 -0.007130387 3.757158468 -0.007321199 3.810076193 -0.007366358 3.862993918 -0.007287389 3.915911643 -0.007109161 3.968829368 -0.006859802 4.021747092 -0.006557277 4.074664817 -0.006222271 4.127582542 -0.005877461 4.180500267 -0.005545663 4.233417992 -0.005240337 4.286335717 -0.004985439 4.339253442 -0.004775341 4.392171167 -0.00461113 4.445088892 -0.004488281 4.498006617 -0.004399433 4.550924341 -0.004313043 4.603842066 -0.004249342 4.656759791 -0.004196421 4.709677516 -0.004149834 4.762595241 -0.004106921 4.815512966 -0.004063844 4.868430691 -0.004021456 4.921348416 -0.00397718 4.974266141 -0.003930252 5.027183866 -0.003880412 5.08010159 -0.00382729 5.133019315 -0.003770885 5.18593704 -0.003713825 5.238854765 -0.003650917 end dipole 4 4 name "" spin 0.5 0.5 lambda 0 0 mult 2 2 type grid factor 1 units angstrom debye values 1.428778572 0.867181969 1.481696297 1.283266173 1.534614022 1.706799214 1.587531747 2.141460654 1.640449472 2.590330933 1.693367197 3.055615898 1.746284922 3.538284819 1.799202647 4.080002976 1.852120372 4.595746929 1.905038096 5.122385553 1.957955821 5.654654454 2.010873546 6.186515038 2.063791271 6.711812886 2.116708996 7.225447956 2.169626721 7.72153293 2.222544446 8.197185445 2.275462171 8.649498775 2.328379896 9.077377954 2.381297621 9.483571115 2.434215345 9.871261896 2.48713307 10.24258325 2.540050795 10.59942461 2.59296852 10.94363088 2.645886245 11.27694996 2.69880397 11.60097432 2.751721695 11.91709812 2.80463942 12.22655396 2.857557145 12.53030864 2.91047487 12.82919853 2.963392594 13.12391959 3.016310319 13.41507599 3.069228044 13.70320693 3.122145769 13.98874843 3.175063494 14.27212731 3.227981219 14.55376144 3.280898944 14.83386439 3.333816669 15.11276214 3.386734394 15.39069502 3.439652119 15.66787279 3.492569843 15.94444489 3.545487568 16.22055318 3.598405293 16.49629242 3.651323018 16.77170687 3.704240743 17.04890803 3.757158468 17.32444061 3.810076193 17.59977772 3.862993918 17.87487646 3.915911643 18.14857028 3.968829368 18.42322919 4.021747092 18.697324 4.074664817 18.97068156 4.127582542 19.24314447 4.180500267 19.51458939 4.233417992 19.78497836 4.286335717 20.05433759 4.339253442 20.32279373 4.392171167 20.59037941 4.445088892 20.85724343 4.498006617 21.12349161 4.550924341 21.38919281 4.603842066 21.65445565 4.656759791 21.91935232 4.709677516 22.18384068 4.762595241 22.44800185 4.815512966 22.71185063 4.868430691 22.97540902 4.921348416 23.23869191 4.974266141 23.50171347 5.027183866 23.76450707 5.08010159 24.02703355 5.133019315 24.28932765 5.18593704 24.55149073 5.238854765 24.81333765 end dipole-x 1 2 name "" spin -0.5 0.5 lambda 1 0 mult 2 2 type grid factor 1 -i 0 units angstrom debye values 5.291772490000E-01 -7.048926922140E-01 6.350126988000E-01 -6.197146335780E-01 6.879304237000E-01 -5.741886089710E-01 7.937658735000E-01 -4.804932749430E-01 8.466835984000E-01 -4.332919014050E-01 8.996013233000E-01 -3.864159941690E-01 9.525190482000E-01 -3.402427198500E-01 9.789779107000E-01 -3.175281678850E-01 1.005436773000E+00 -2.951153230370E-01 1.031895636000E+00 -2.730418606380E-01 1.058354498000E+00 -2.513433980290E-01 1.111272223000E+00 -2.092033513390E-01 1.164189948000E+00 -1.689369007730E-01 1.270025398000E+00 -9.481179865700E-02 1.375860847000E+00 -3.031366056700E-02 1.481696297000E+00 +2.309463241500E-02 1.587531747000E+00 +6.364094741500E-02 1.693367197000E+00 +8.988108250200E-02 1.799202647000E+00 +1.017853831120E-01 1.905038096000E+00 +1.015797289620E-01 2.010873546000E+00 +9.312472041800E-02 2.116708996000E+00 +8.041231067300E-02 2.381297621000E+00 +4.734090008300E-02 2.645886245000E+00 +2.450587369300E-02 2.910474870000E+00 +1.186900802400E-02 3.175063494000E+00 +5.522694526000E-03 4.233417992000E+00 +2.091636840000E-04 5.291772490000E+00 +6.684323000000E-06 end dipole-x 1 3 name "" spin -0.5 0.5 lambda 1 0 mult 2 2 type grid factor 1 -i 0 units angstrom debye values 0.529177249 -0.614626322 0.582094974 -0.619716447 0.635012699 -0.622991335 0.687930424 -0.624161089 0.740848149 -0.623494509 0.793765874 -0.618370681 0.846683598 -0.607635684 0.899601323 -0.590150993 0.952519048 -0.565421748 1.005436773 -0.533133899 1.058354498 -0.494882721 1.111272223 -0.453243917 1.164189948 -0.411192053 1.217107673 -0.384239592 1.270025398 -0.346750016 1.322943123 -0.311195973 1.375860847 -0.277408746 1.428778572 -0.245000393 1.481696297 -0.213768375 1.534614022 -0.183592635 1.587531747 -0.154500828 1.640449472 -0.126684242 1.693367197 -0.100470665 1.746284922 -0.076280094 1.799202647 -0.056506196 1.852120372 -0.037339005 1.905038096 -0.021257288 1.957955821 -0.008307452 2.010873546 0.001639777 2.063791271 0.008870674 2.116708996 0.013750658 2.169626721 0.016722321 2.222544446 0.018201989 2.275462171 0.018586588 2.328379896 0.018203083 2.381297621 0.017288519 2.434215345 0.016038198 2.48713307 0.014617544 2.540050795 0.013135547 2.59296852 0.011667067 2.645886245 0.010266862 2.69880397 0.008976083 2.751721695 0.007810298 2.80463942 0.006767115 2.857557145 0.005840267 2.91047487 0.005027814 2.963392594 0.004312942 3.016310319 0.003700423 3.069228044 0.003173081 3.122145769 0.00271589 3.175063494 0.002325097 3.227981219 0.001991082 3.280898944 0.001706649 3.333816669 0.001464486 3.386734394 0.00126215 3.439652119 0.00108919 3.492569843 0.000941829 3.545487568 0.000820067 3.598405293 0.000714715 3.651323018 0.000614865 3.704240743 0.00046405 3.757158468 0.000398024 3.810076193 0.000353822 3.862993918 0.000316061 3.915911643 0.000272234 3.968829368 0.000222688 4.021747092 0.000168759 4.074664817 0.000112485 4.127582542 5.74E-05 4.180500267 4.34E-06 4.233417992 -4.51E-05 4.286335717 -8.90E-05 4.339253442 -0.000126555 4.392171167 -0.000154705 4.445088892 -0.00017113 4.498006617 -0.000174 4.550924341 -8.89E-06 4.603842066 -2.28E-05 4.656759791 -3.28E-05 4.709677516 -4.26E-05 4.762595241 -5.07E-05 4.815512966 -5.77E-05 4.868430691 -6.20E-05 4.921348416 -6.40E-05 4.974266141 -6.60E-05 5.027183866 -6.15E-05 5.08010159 -5.37E-05 5.133019315 -4.22E-05 5.18593704 -2.62E-05 5.238854765 -8.50E-06 end dipole-x 1 4 name "" spin -0.5 0.5 lambda 1 0 mult 2 2 type grid factor 1 -i 0 units angstrom debye values 1.428778572 -0.134412222 1.481696297 -0.144736199 1.534614022 -0.156356203 1.587531747 -0.168692047 1.640449472 -0.181435532 1.693367197 -0.194371738 1.746284922 -0.207308325 1.799202647 -0.225028243 1.852120372 -0.237179264 1.905038096 -0.248570388 1.957955821 -0.258928331 2.010873546 -0.268001416 2.063791271 -0.275578253 2.116708996 -0.281469588 2.169626721 -0.2857144 2.222544446 -0.288242105 2.275462171 -0.289079501 2.328379896 -0.28831871 2.381297621 -0.286124219 2.434215345 -0.282717492 2.48713307 -0.278277525 2.540050795 -0.272951838 2.59296852 -0.266895911 2.645886245 -0.260249055 2.69880397 -0.253169291 2.751721695 -0.245772037 2.80463942 -0.238154085 2.857557145 -0.230392283 2.91047487 -0.222557615 2.963392594 -0.214701218 3.016310319 -0.206876681 3.069228044 -0.19911777 3.122145769 -0.191463304 3.175063494 -0.183933 3.227981219 -0.176517268 3.280898944 -0.169299535 3.333816669 -0.162261459 3.386734394 -0.155407031 3.439652119 -0.148742656 3.492569843 -0.142280233 3.545487568 -0.135998037 3.598405293 -0.129907394 3.651323018 -0.124037261 3.704240743 -0.11747066 3.757158468 -0.11199288 3.810076193 -0.106754882 3.862993918 -0.101787178 3.915911643 -0.09700017 3.968829368 -0.092508224 4.021747092 -0.088239571 4.074664817 -0.08411089 4.127582542 -0.080111168 4.180500267 -0.076240148 4.233417992 -0.072501066 4.286335717 -0.068898412 4.339253442 -0.065455627 4.392171167 -0.062116671 4.445088892 -0.058969606 4.498006617 -0.055952385 4.550924341 -0.05318399 4.603842066 -0.050383328 4.656759791 -0.047678229 4.709677516 -0.045130643 4.762595241 -0.042692296 4.815512966 -0.040363558 4.868430691 -0.038140047 4.921348416 -0.036015367 4.974266141 -0.034004187 5.027183866 -0.032054723 5.08010159 -0.030209384 5.133019315 -0.028451555 5.18593704 -0.026762886 5.238854765 -0.025177911 end INTENSITY absorption thresh_einstein 1e-50 temperature 300.0 freq-window 0.001 1.346883743E+05 linelist ./STF/OH_XABC_Full_Calc J, 0.5, 49.5 energy low 0.0, 1.346883743E+05, upper 0.0,1.346883743E+05 end