(PS_X-B_f21-DM-07_int_25K_37K_lande.inp) mem 32 gb masses 30.9737620 31.97207070 molecule PS (Total number of states taken into account) nstates 3 (Total angular momentum quantum - a value or an interval) jrot 0.5 - 5.5 (Defining the integration grid) grid npoints 501 (odd) range 1.2, 4.0 type 0 (nsub) re 1.5 end symmetry Cs(M) DIAGONALIZER SYEV (SYEVR) enermax 37000 end CONTRACTION vib vmax 83 36 59 END poten 1 name "X2Pi" lambda 1 mult 2 type EMO values V0 0.00000000000000E+00 RE 0.18977506954806E+01 DE 0.37003890000000E+05 RREF -0.10000000000000E+01 PL 0.40000000000000E+01 PR 0.40000000000000E+01 NL 0.20000000000000E+01 NR 0.20000000000000E+01 B0 0.18567585066659E+01 B1 0.14995860912945E+00 B2 0.19400372967966E+00 end poten 2 name "B2Pi" lambda 1 mult 2 type EMO values V0 2.27820221209462E+04 fit RE 2.13000000000000E+00 DE 5.99592298855584E+04 fit RREF -1.00000000000000E+00 PL 4.00000000000000E+00 PR 4.00000000000000E+00 NL 2.00000000000000E+00 NR 4.00000000000000E+00 B0 1.27901024142301E+00 fit B1 0.00000000000000E+00 B2 0.00000000000000E+00 B3 0.00000000000000E+00 B4 0.00000000000000E+00 end spin-orbit 1 1 name "" spin 0.5 0.5 lambda 1 1 sigma 0.5 0.5 type BOBLEROY factor 1.0 (0, 1 or i) morphing values RE 1.8977405 RREF -0.10000000000000E+01 P 0.10000000000000E+01 NT 0.20000000000000E+01 B0 0.11384221517674E+01 B1 0.55154914524613E+00 B2 0.00000000000000E+00 BINF 1.00000000000000E+00 end spin-orbit-x 2 2 name "" spin 0.5 0.5 lambda 1 1 sigma 0.5 0.5 -i -i factor i (0, 1 or i) type polynom_decay_24 morphing values RE 2.13000000000000E+00 BETA 8.00000000000000E-01 GAMMA 0.00000000000000E+00 P 2.00000000000000E+00 B0 1.49455574107309E+00 fit B1 -9.36863276799639E-01 fit B2 0.00000000000000E+00 B3 0.00000000000000E+00 BINF 1.47000000000000E+00 end poten 3 name "a4Pi" lambda 1 mult 4 units bohr type grid values 2.82 105572.0460 2.84 101099.3124 2.86 96820.5680 2.88 92728.1406 2.90 88814.6400 2.92 85072.9497 2.94 81496.2181 2.96 78077.8511 2.98 74811.5009 3.00 71691.0631 3.02 68710.6626 3.04 65864.6474 3.06 63147.5858 3.08 60554.2514 3.10 58079.6194 3.12 55718.8597 3.14 53467.3281 3.16 51320.5622 3.18 49274.2718 3.20 47324.3288 3.22 45466.7766 3.24 43697.8196 3.26 42013.7943 3.28 40411.2485 3.30 38886.8269 3.32 37437.3917 3.34 36059.9542 3.36 34751.5964 3.38 33509.5873 3.40 32331.2303 3.42 31213.9120 3.44 30155.1165 3.46 29152.3588 3.48 28203.3570 3.50 27305.8478 3.52 26457.6808 3.54 25656.8022 3.56 24901.2259 3.58 24189.0693 3.60 23518.5022 3.62 22887.7831 3.64 22295.2453 3.66 21739.2775 3.68 21218.3380 3.70 20730.9521 3.72 20275.6966 3.74 19851.2130 3.76 19456.1941 3.78 19089.3813 3.80 18749.5714 3.82 18435.6065 3.84 18146.3751 3.86 17880.8093 3.88 17637.8851 3.90 17416.6166 3.92 17216.0578 3.94 17035.2986 3.96 16873.4662 3.98 16729.7206 4.00 16603.2543 4.04 16399.0856 4.08 16255.1025 4.12 16165.8861 4.16 16126.4202 4.20 16132.0592 4.24 16178.4969 4.28 16261.7396 4.32 16378.0812 4.36 16524.0801 4.40 16696.5384 4.44 16892.4830 4.48 17109.1482 4.52 17343.9603 4.56 17594.5227 4.60 17858.6031 4.64 18134.1217 4.68 18419.1398 4.72 18711.8502 4.76 19010.5680 4.80 19313.7226 4.84 19619.8495 4.88 19927.5849 4.92 20235.6577 4.96 20542.8858 5.00 20848.1701 5.04 21150.4912 5.08 21448.9056 5.12 21742.5425 5.16 22030.6020 5.20 22312.3529 5.24 22587.1316 5.28 22854.3412 5.32 23113.4514 5.36 23363.9981 5.40 23605.5836 5.44 23837.8767 5.48 24060.6131 5.52 24273.5951 5.56 24476.6909 5.60 24669.8343 5.64 24853.0219 5.68 25026.3123 5.72 25189.8228 5.76 25343.7239 5.80 25488.2370 5.84 25623.6277 5.88 25750.2003 5.92 25868.2930 5.96 25978.2689 6.00 26080.5134 6.08 26263.4055 6.16 26420.2207 6.24 26554.1813 6.32 26668.3551 6.40 26765.5706 6.48 26848.3676 6.56 26918.9814 6.64 26979.3397 6.72 27031.1078 6.80 27075.6647 6.88 27114.1840 6.96 27147.6394 7.04 27176.8398 7.12 27202.4550 7.20 27225.0393 7.28 27245.0520 7.36 27262.8737 7.44 27278.8215 7.52 27293.1588 7.60 27306.1066 7.68 27317.8517 7.76 27328.5509 7.84 27338.3372 7.92 27347.3244 8.00 27355.6074 8.16 27370.3906 8.32 27383.2106 8.48 27394.4548 8.64 27404.3995 8.80 27413.2388 8.96 27421.1066 9.12 27428.0944 9.28 27434.2750 9.44 27439.7008 9.60 27444.4270 9.76 27448.5088 9.92 27452.0061 10.08 27454.9766 10.24 27457.4847 10.40 27459.5810 10.56 27461.3284 10.72 27462.7743 10.88 27463.9663 11.04 27464.9494 11.20 27465.7443 11.36 27466.3979 11.52 27466.9312 11.68 27467.3647 11.84 27467.7206 12.00 27468.0105 end lambdap2q 1 1 name "" spin 0.5 0.5 lambda 1 1 sigma 0.5 0.5 type BOBLEROY factor 1.0 (0, 1 or i) values RE 1.8977405 RREF -0.10000000000000E+01 P 0.10000000000000E+01 NT 0.20000000000000E+01 B0 0.12422766128063E-01 B1 0.00000000000000E+00 B2 0.00000000000000E+00 BINF 0.00000000000000E+00 end abinitio poten 2 name "B2Pi" lambda 1 mult 2 type grid units bohr fit_factor 1e-8 values 2.82 109606.5872 2.84 105156.4276 2.86 100900.0087 2.88 96829.6569 2.90 92937.9812 2.92 89217.8646 2.94 85662.4550 2.96 82265.1583 2.98 79019.6274 3.00 75919.7587 3.02 72959.6789 3.04 70133.7391 3.06 67436.5088 3.08 64862.7663 3.10 62407.4922 3.12 60065.8624 3.14 57833.2402 3.16 55705.1720 3.18 53677.3793 3.20 51745.7494 3.22 49906.3386 3.24 48155.3652 3.26 46489.1931 3.28 44904.3625 3.30 43397.5391 3.32 41965.5556 3.34 40605.3789 3.36 39314.0767 3.38 38088.8522 3.40 36926.9934 3.42 35825.8900 3.44 34783.0344 3.46 33796.0079 3.48 32862.5090 3.50 31980.3174 3.52 31147.3070 3.54 30361.4396 3.56 29620.7587 3.58 28923.3906 3.60 28267.5356 3.62 27651.4700 3.64 27073.5374 3.66 26532.1520 3.68 26025.7917 3.70 25552.9975 3.72 25112.3688 3.74 24702.5631 3.76 24322.2927 3.78 23970.3228 3.80 23645.4679 3.82 23346.5922 3.84 23072.6062 3.86 22822.4646 3.88 22595.1643 3.90 22389.7431 3.92 22205.2798 3.94 22040.8893 3.96 21895.7220 3.98 21768.9649 4.00 21659.8354 4.04 21491.4938 4.08 21385.0605 4.12 21335.3456 4.16 21337.5695 4.20 21387.3305 4.24 21480.5720 4.28 21613.5549 4.32 21782.8267 4.36 21985.2008 4.40 22217.7304 4.44 22477.6857 4.48 22762.5333 4.52 23069.9159 4.56 23397.6340 4.60 23743.6276 4.64 24105.9609 4.68 24482.8063 4.72 24872.4323 4.76 25273.1915 4.80 25683.5102 4.84 26101.8835 4.88 26526.8667 4.92 26957.0692 4.96 27391.1584 5.00 27827.8536 5.04 28265.9331 5.08 28704.2237 5.12 29141.6134 5.16 29577.0485 5.20 30009.5366 5.24 30438.1482 5.28 30862.0167 5.32 31280.3416 5.36 31692.3869 5.40 32097.4814 5.44 32495.0180 5.48 32884.4517 5.52 33265.2990 5.56 33637.1357 5.60 33999.5948 5.64 34352.3629 5.68 34695.1806 5.72 35027.8372 5.76 35350.1701 5.80 35662.0625 5.84 35963.4379 5.88 36254.2622 5.92 36534.5384 5.96 36804.3044 6.00 37063.6319 6.08 37551.4064 6.16 37999.0039 6.24 38407.9414 6.32 38780.0408 6.40 39117.3506 6.48 39422.0790 6.56 39696.5278 6.64 39943.0272 6.72 40163.9107 6.80 40361.4223 6.88 40537.7347 6.96 40694.8977 7.04 40834.8291 7.12 40959.3059 7.20 41069.9588 7.28 41168.2753 7.36 41255.6040 7.44 41333.1619 7.52 41402.0422 7.60 41463.2243 7.68 41517.5837 7.76 41565.9018 7.84 41608.8726 7.92 41647.1139 8.00 41681.1721 8.16 41738.6400 8.32 41784.5235 8.48 41821.3567 8.64 41851.1007 8.80 41875.2576 8.96 41894.9763 9.12 41911.1300 9.28 41924.3978 9.44 41935.2974 9.60 41944.2488 9.76 41951.6015 9.92 41957.6344 10.08 41962.6373 10.24 41966.7185 10.40 41970.0198 10.56 41972.7449 10.72 41974.9688 10.88 41976.7750 11.04 41978.2413 11.20 41979.4165 11.36 41980.3698 11.52 41981.1405 11.68 41981.7637 11.84 41982.2617 12.00 41982.6677 end abinitio spin-orbit-x 2 2 name "" spin 0.5 0.5 lambda 1 1 sigma 0.5 0.5 type grid units bohr -i -i factor i (0, 1 or i) fit_factor 1e-8 values 2.82 -12.645888 2.84 -12.474509 2.86 -12.324949 2.88 -12.196823 2.90 -12.089740 2.92 -12.003302 2.94 -11.937103 2.96 -11.890730 2.98 -11.863764 3.00 -11.855583 3.02 -11.866144 3.04 -11.894521 3.06 -11.940807 3.08 -12.004262 3.10 -12.084402 3.12 -12.180740 3.14 -12.292762 3.16 -12.419947 3.18 -12.561643 3.20 -12.717338 3.22 -12.886715 3.24 -13.069163 3.26 -13.264043 3.28 -13.471276 3.30 -13.690802 3.32 -13.923098 3.34 -14.168883 3.36 -14.428472 3.38 -14.702946 3.40 -14.992489 3.42 -15.296894 3.44 -15.616227 3.46 -15.949397 3.48 -16.296819 3.50 -16.657674 3.52 -17.031968 3.54 -17.419415 3.56 -17.819795 3.58 -18.233135 3.60 -18.659220 3.62 -19.097696 3.64 -19.549306 3.66 -20.013665 3.68 -20.490813 3.70 -20.980895 3.72 -21.483941 3.74 -22.000136 3.76 -22.529622 3.78 -23.072436 3.80 -23.629097 3.82 -24.199745 3.84 -24.784527 3.86 -25.383629 3.88 -25.997630 3.90 -26.627328 3.92 -27.271907 3.94 -27.932367 3.96 -28.609124 3.98 -29.302203 4.00 -30.012734 4.04 -31.487016 4.08 -33.035530 4.12 -34.662165 4.16 -36.371313 4.20 -38.167072 4.24 -40.053461 4.28 -42.033977 4.32 -44.112304 4.36 -46.291109 4.40 -48.571942 4.44 -50.955799 4.48 -53.442087 4.52 -56.028400 4.56 -58.711223 4.60 -61.484394 4.64 -64.340135 4.68 -67.269144 4.72 -70.259318 4.76 -73.297380 4.80 -76.367986 4.84 -79.455524 4.88 -82.542377 4.92 -85.612081 4.96 -88.648862 5.00 -91.633949 5.04 -94.551534 5.08 -97.388295 5.12 -100.131100 5.16 -102.768048 5.20 -105.291062 5.24 -107.691465 5.28 -109.963688 5.32 -112.103243 5.36 -114.107082 5.40 -115.973686 5.44 -117.702393 5.48 -119.293787 5.52 -120.749449 5.56 -122.071390 5.60 -123.261935 5.64 -124.325161 5.68 -125.264201 5.72 -126.083391 5.76 -126.787161 5.80 -127.380188 5.84 -127.867422 5.88 -128.254122 5.92 -128.547746 5.96 -128.749262 6.00 -128.866649 6.08 -128.871623 6.16 -128.608726 6.24 -128.123858 6.32 -127.462450 6.40 -126.667690 6.48 -125.779519 6.56 -124.834572 6.64 -123.864682 6.72 -122.896978 6.80 -121.952277 6.88 -121.051886 6.96 -120.207400 7.04 -119.427378 7.12 -118.719300 7.20 -118.085350 7.28 -117.525160 7.36 -117.036868 7.44 -116.616637 7.52 -116.258712 7.60 -115.958736 7.68 -115.709035 7.76 -115.504229 7.84 -115.336684 7.92 -115.197348 8.00 -115.083984 8.16 -114.912255 8.32 -114.782550 8.48 -114.674635 8.64 -114.577666 8.80 -114.484288 8.96 -114.399603 9.12 -114.325926 9.28 -114.265782 9.44 -114.220734 9.60 -114.188369 9.76 -114.150291 9.92 -114.132037 10.08 -114.112369 10.24 -114.092340 10.40 -114.079925 10.56 -114.064232 10.72 -114.050666 10.88 -114.038392 11.04 -114.026161 11.20 -114.014534 11.36 -114.003631 11.52 -113.993987 11.68 -113.985494 11.84 -113.977233 12.00 -113.966923 end spin-orbit-x 3 3 name "" spin 1.5 1.5 lambda 1 1 sigma 1.5 1.5 (may need to be changed) type grid units bohr -i -i factor i (0, 1 or i) values 2.82 167.070907 2.84 166.152856 2.86 165.271407 2.88 164.425598 2.90 163.614431 2.92 162.836977 2.94 162.092300 2.96 161.379483 2.98 160.697621 3.00 160.045832 3.02 159.423243 3.04 158.828985 3.06 158.262226 3.08 157.722134 3.10 157.207895 3.12 156.718707 3.14 156.253788 3.16 155.812359 3.18 155.393675 3.20 154.997001 3.22 154.621611 3.24 154.266796 3.26 153.931907 3.28 153.616247 3.30 153.319226 3.32 153.040200 3.34 152.778557 3.36 152.533746 3.38 152.305161 3.40 152.092263 3.42 151.894544 3.44 151.711507 3.46 151.542728 3.48 151.387688 3.50 151.245939 3.52 151.117026 3.54 151.000494 3.56 150.895915 3.58 150.802834 3.60 150.720837 3.62 150.649513 3.64 150.588432 3.66 150.537206 3.68 150.495438 3.70 150.462747 3.72 150.438758 3.74 150.423103 3.76 150.415423 3.78 150.415371 3.80 150.422604 3.82 150.436786 3.84 150.457590 3.86 150.484697 3.88 150.517794 3.90 150.556575 3.92 150.600734 3.94 150.649975 3.96 150.704014 3.98 150.762561 4.00 150.825334 4.04 150.962463 4.08 151.113230 4.12 151.275514 4.16 151.447214 4.20 151.626259 4.24 151.810581 4.28 151.998095 4.32 152.186689 4.36 152.374215 4.40 152.558280 4.44 152.736681 4.48 152.907185 4.52 153.067102 4.56 153.213786 4.60 153.344268 4.64 153.455672 4.68 153.544708 4.72 153.607932 4.76 153.641659 4.80 153.641977 4.84 153.604132 4.88 153.524729 4.92 153.398588 4.96 153.220778 5.00 152.986161 5.04 152.689413 5.08 152.325110 5.12 151.887764 5.16 151.371177 5.20 150.771546 5.24 150.083083 5.28 149.301157 5.32 148.421750 5.36 147.441529 5.40 146.358088 5.44 145.170084 5.48 143.877394 5.52 142.481218 5.56 140.984185 5.60 139.392136 5.64 137.707006 5.68 135.937508 5.72 134.091782 5.76 132.179081 5.80 130.209521 5.84 128.193871 5.88 126.143217 5.92 124.068867 5.96 121.981926 6.00 119.893168 6.08 115.750258 6.16 111.712331 6.24 107.837180 6.32 104.167091 6.40 100.729737 6.48 97.540147 6.56 94.603056 6.64 91.915446 6.72 89.468784 6.80 87.250809 6.88 85.247036 6.96 83.441869 7.04 81.819404 7.12 80.363969 7.20 79.060508 7.28 77.894755 7.36 76.853365 7.44 75.924061 7.52 75.095546 7.60 74.357490 7.68 73.700490 7.76 73.116031 7.84 72.596384 7.92 72.134645 8.00 71.724567 8.16 71.037433 8.32 70.496591 8.48 70.071319 8.64 69.737121 8.80 69.474553 8.96 69.268286 9.12 69.106296 9.28 68.979210 9.44 68.879616 9.60 68.801684 9.76 68.733985 9.92 68.685983 10.08 68.648623 10.24 68.619646 10.40 68.597213 10.56 68.579901 10.72 68.566594 10.88 68.556415 11.04 68.548670 11.20 68.542799 11.36 68.538387 11.52 68.533317 11.68 68.531330 11.84 68.529912 12.00 68.528836 end spin-orbit-x 1 20 name "" spin 0.5 0.5 lambda 1 1 sigma 0.5 0.5 type grid units bohr -i -i factor 0 (i) (0, 1 or i) values 2.82 -7.980470 2.84 -8.152363 2.86 -8.329797 2.88 -8.512807 2.90 -8.701440 2.92 -8.895743 2.94 -9.095772 2.96 -9.301587 2.98 -9.513253 3.00 -9.730837 3.02 -9.954416 3.04 -10.184023 3.06 -10.419827 3.08 -10.661868 3.10 -10.910243 3.12 -11.165041 3.14 -11.426364 3.16 -11.694299 3.18 -11.968935 3.20 -12.250439 3.22 -12.538880 3.24 -12.834307 3.26 -13.136883 3.28 -13.446446 3.30 -13.763114 3.32 -14.086652 3.34 -14.416804 3.36 -14.753622 3.38 -15.096888 3.40 -15.446714 3.42 -15.803291 3.44 -16.166822 3.46 -16.537752 3.48 -16.916079 3.50 -17.302114 3.52 -17.696050 3.54 -18.098016 3.56 -18.508213 3.58 -18.926736 3.60 -19.353768 3.62 -19.789415 3.64 -20.233789 3.66 -20.687013 3.68 -21.149187 3.70 -21.620388 3.72 -22.100712 3.74 -22.590211 3.76 -23.088943 3.78 -23.596953 3.80 -24.114281 3.82 -24.640942 3.84 -25.176923 3.86 -25.722214 3.88 -26.276754 3.90 -26.840522 3.92 -27.413369 3.94 -27.995221 3.96 -28.585927 3.98 -29.185321 4.00 -29.793190 4.04 -31.033359 4.08 -32.304048 4.12 -33.602207 4.16 -34.923917 4.20 -36.264513 4.24 -37.618356 4.28 -38.978847 4.32 -40.338325 4.36 -41.688107 4.40 -43.018552 4.44 -44.318706 4.48 -45.577244 4.52 -46.781963 4.56 -47.920157 4.60 -48.978978 4.64 -49.945801 4.68 -50.808426 4.72 -51.555690 4.76 -52.177643 4.80 -52.665960 4.84 -53.014477 4.88 -53.219019 4.92 -53.277746 4.96 -53.190396 5.00 -52.960499 5.04 -52.592718 5.08 -52.093153 5.12 -51.469475 5.16 -50.731855 5.20 -49.889642 5.24 -48.953638 5.28 -47.934421 5.32 -46.842896 5.36 -45.689544 5.40 -44.484564 5.44 -43.237695 5.48 -41.957893 5.52 -40.653596 5.56 -39.332564 5.60 -38.002040 5.64 -36.668110 5.68 -35.336858 5.72 -34.013189 5.76 -32.701640 5.80 -31.406720 5.84 -30.131629 5.88 -28.879575 5.92 -27.653269 5.96 -26.455093 6.00 -25.286798 6.08 -23.046522 6.16 -20.942454 6.24 -18.978726 6.32 -17.160752 6.40 -15.485674 6.48 -13.951343 6.56 -12.552721 6.64 -11.283654 6.72 -10.136852 6.80 -9.104539 6.88 -8.177647 6.96 -7.347786 7.04 -6.606659 7.12 -5.945370 7.20 -5.356249 7.28 -4.831835 7.36 -4.365292 7.44 -3.950161 7.52 -3.580763 7.60 -3.251840 7.68 -2.958918 7.76 -2.697764 7.84 -2.465038 7.92 -2.256962 8.00 -2.070922 8.16 -1.756049 8.32 -1.502903 8.48 -1.297018 8.64 -1.130970 8.80 -0.992885 8.96 -0.877376 9.12 -0.779014 9.28 -0.693592 9.44 -0.618152 9.60 -0.551088 9.76 -0.493346 9.92 -0.443733 10.08 -0.402700 10.24 -0.367241 10.40 -0.336727 10.56 -0.310742 10.72 -0.287376 10.88 -0.266468 11.04 -0.248367 11.20 -0.232159 11.36 -0.217491 11.52 -0.203650 11.68 -0.191004 11.84 -0.179943 12.00 -0.169729 end abinitio spin-orbit 1 1 name "" spin 0.5 0.5 lambda 1 1 sigma 0.5 0.5 type grid units bohr factor -1.0 (0, 1 or i) values 2.82 -132.275613 2.84 -132.706798 2.86 -133.129009 2.88 -133.542079 2.90 -133.945852 2.92 -134.340187 2.94 -134.724952 2.96 -135.100030 2.98 -135.465310 3.00 -135.820691 3.02 -136.166085 3.04 -136.501404 3.06 -136.826573 3.08 -137.141516 3.10 -137.446168 3.12 -137.740457 3.14 -138.024319 3.16 -138.297668 3.18 -138.560441 3.20 -138.812564 3.22 -139.053910 3.24 -139.284318 3.26 -139.503696 3.28 -139.711711 3.30 -139.908237 3.32 -140.092966 3.34 -140.265709 3.36 -140.426472 3.38 -140.575233 3.40 -140.712106 3.42 -140.837194 3.44 -140.950568 3.46 -141.052245 3.48 -141.142203 3.50 -141.220387 3.52 -141.286707 3.54 -141.341085 3.56 -141.383385 3.58 -141.413477 3.60 -141.431201 3.62 -141.436399 3.64 -141.428891 3.66 -141.408468 3.68 -141.374919 3.70 -141.328019 3.72 -141.267514 3.74 -141.193145 3.76 -141.104631 3.78 -141.001667 3.80 -140.883938 3.82 -140.751107 3.84 -140.602818 3.86 -140.438699 3.88 -140.258353 3.90 -140.061365 3.92 -139.847318 3.94 -139.615751 3.96 -139.366210 3.98 -139.098211 4.00 -138.811246 4.04 -138.178371 4.08 -137.463338 4.12 -136.661749 4.16 -135.769103 4.20 -134.780944 4.24 -133.692943 4.28 -132.501058 4.32 -131.201691 4.36 -129.791905 4.40 -128.269907 4.44 -126.634179 4.48 -124.885139 4.52 -123.024773 4.56 -121.056575 4.60 -118.985932 4.64 -116.820167 4.68 -114.568563 4.72 -112.242291 4.76 -109.854209 4.80 -107.418628 4.84 -104.950975 4.88 -102.467370 4.92 -99.984152 4.96 -97.517312 5.00 -95.082639 5.04 -92.694536 5.08 -90.366116 5.12 -88.108900 5.16 -85.932838 5.20 -83.845617 5.24 -81.853520 5.28 -79.960929 5.32 -78.170601 5.36 -76.483809 5.40 -74.900503 5.44 -73.419508 5.48 -72.038692 5.52 -70.755153 5.56 -69.565378 5.60 -68.465391 5.64 -67.450873 5.68 -66.517288 5.72 -65.659975 5.76 -64.874235 5.80 -64.155386 5.84 -63.498840 5.88 -62.900130 5.92 -62.354943 5.96 -61.859136 6.00 -61.408784 6.08 -60.629778 6.16 -59.990789 6.24 -59.467753 6.32 -59.041264 6.40 -58.693723 6.48 -58.410726 6.56 -58.180321 6.64 -57.992650 6.72 -57.839655 6.80 -57.714747 6.88 -57.612601 6.96 -57.528889 7.04 -57.460122 7.12 -57.403498 7.20 -57.356745 7.28 -57.318037 7.36 -57.285900 7.44 -57.259141 7.52 -57.236790 7.60 -57.218093 7.68 -57.202404 7.76 -57.189202 7.84 -57.178079 7.92 -57.168687 8.00 -57.160736 8.16 -57.148304 8.32 -57.139365 8.48 -57.132964 8.64 -57.128394 8.80 -57.125147 8.96 -57.122873 9.12 -57.121317 9.28 -57.120284 9.44 -57.119677 9.60 -57.119645 9.76 -57.113891 9.92 -57.113511 10.08 -57.113270 10.24 -57.113148 10.40 -57.113090 10.56 -57.113081 10.72 -57.113130 10.88 -57.113258 11.04 -57.113423 11.20 -57.113599 11.36 -57.113795 11.52 -57.114472 11.68 -57.114548 11.84 -57.114594 12.00 -57.115047 end INTENSITY absorption lande thresh_intes 1e-55 thresh_line 1e-55 thresh_dipole 1e-8 temperature 5000.0 qstat 497144. nspin 0.5 0.0 selection (rules) 1 1 linelist PS_5Z_3state_f21_DM-07_25K_37K_lande J, 0.5, 320.5 freq-window 0.0, 37000 energy low -0.001, 25000.0, upper -0.00, 37000 END dipole 1 1 name "" spin 0.5 0.5 lambda 1 1 spin 0.5 0.5 lambda 1 1 sigma 0.5 0.5 type POLYNOM_DECAY_24 Values RE 1.89800000000000E+00 BETA 2.07466933458195E-01 GAMMA 4.06940825647076E-02 P 5.00000000000000E+00 B0 -5.66897971492354E-01 fit B1 -2.90666451586903E+00 fit B2 -2.91973049821164E+00 fit B3 -3.42867754030199E+00 fit B4 0.00000000000000E+00 B5 0.00000000000000E+00 B4 0.00000000000000E+00 B5 0.00000000000000E+00 B6 0.00000000000000E+00 BINF 0.00000000000000E+00 end dipole 1 2 name "" spin 0.5 0.5 lambda 1 1 type grid type polynom_decay units cm-1 factor 1.0 (0, 1 or i) values RE 1.89800000000000E+00 B 9.00000000000000E-01 B0 2.55202519890512E-01 B1 -1.43163548485648E-01 B2 -3.14987244967136E-01 B3 3.14913316883062E-01 B4 -3.24794877809900E-01 B5 7.50436944480346E-01 B6 -6.37036622286544E+00 B7 0.00000000000000E+00 B8 0.00000000000000E+00 end dipole 3 3 name "" spin 1.5 1.5 lambda 1 1 type polynom_decay units cm-1 factor 1.0 (0, 1 or i) values RE 1.89800000000000E+00 B 9.00000000000000E-01 B0 5.89189875521322E-01 B1 -3.08257965781010E+00 B2 -2.89626429450432E-01 B3 -6.33698405219842E-01 B4 -9.42385666038447E-01 B5 -4.33323325251438E+00 B6 3.14613983418124E+00 B7 0.00000000000000E+00 B8 0.00000000000000E+00 end (01: check) (02: vary B1) (03: weights are gradually reducing) (04: add SO 11) (05: experimentally derived values with constants from 88KaHiOh.PS.pdf and 99KlKlWi.PS.pdf reconstructed by PGOPHER) (REAL: starting from scratch, fiting to B0) (17: abinitio PEC and SO added and morphig for SO) (18: B0 included in fit from spin-orbit, Re included in fit from poten section, J increased to 19.5) (20: J increased to 29.5, parameters copied from PS_REAL18.out) (21: B1 introduced into fit from s-o section) (22: J increased to 39.5, parameters copied from PS_REAL21.out) (23: B2 introduced in spin orbit) (26L: introduce lambda doubling object) (27L: lambda doubling B0 parameter will be fit to) (29L: B1 introduced to fit in lambda doubling section) (30L: sinc-methpd, vmax=83, npoints=501) FITTING off JLIST 0.5 - 1.5 ( J values ) itmax 0 ( Number of it-rations for the fitting procedure, itmax = 0 means no fit, only one straight through calculation) fit_factor 1e6 ( weight which is applied to the exp. energies ) lock 5000. ( automatic assignment within lock cm-1 ) output PS_f20 robust 0.0 ( if not zero robust fit is on and this value iss the target accuracy ) energies (J parity NN energy ) (e-state v ilambda isigma weight) 0.5 + 1 0.00000 1 0 1 -0.5 0.5 1.00 0.5 + 2 733.64900 1 1 1 -0.5 0.5 0 1.00 0.5 + 3 1461.70 1 2 1 -0.5 0.5 0 1.00 0.5 + 4 2183.40 1 3 1 -0.5 0.5 0 1.00 0.5 + 5 2899.00 1 4 1 -0.5 0.5 0 1.00 0.5 + 6 3608.90 1 5 1 -0.5 0.5 0 1.00 0.5 + 7 4312.30 1 6 1 -0.5 0.5 0 1.00 0.5 + 8 5010.20 1 7 1 -0.5 0.5 0 1.00 0.5 + 9 5701.80 1 8 1 -0.5 0.5 0 1.00 0.5 + 38 22781.96 2 0 1 0.5 0.5 1.00 0.5 + 40 23288.30 2 1 1 0.5 0.5 0.50 0.5 + 42 23791.03 2 2 1 0.5 0.5 0.33 0.5 + 44 24290.10 2 3 1 0.5 0.5 0.25 0.5 + 46 24785.62 2 4 1 0.5 0.5 0.20 0.5 + 48 25277.33 2 5 1 0.5 0.5 0.17 0.5 + 50 25765.66 2 6 1 0.5 0.5 0.14 0.5 + 52 26250.37 2 7 1 0.5 0.5 0.13 0.5 + 54 26731.52 2 8 1 0.5 0.5 0.11 0.5 + 56 27209.32 2 9 1 0.5 0.5 0.10 0.5 + 58 27683.72 2 10 1 0.5 0.5 0.09 0.5 + 60 28154.57 2 11 1 0.5 0.5 0.08 0.5 + 62 28623.17 2 12 1 0.5 0.5 0.08 0.5 - 1 0.01240 1 0 1 -0.5 0.5 0 1.00 0.5 - 2 733.66140 1 1 1 -0.5 0.5 0 1.00 1.5 + 1 0.90790 1 0 1 -0.5 0.5 0 1.00 1.5 + 2 322.21050 1 0 1 0.5 1.5 0 1.00 1.5 + 3 734.55220 1 1 1 -0.5 0.5 0 1.00 1.5 + 4 1055.67020 1 1 1 0.5 1.5 0 1.00 1.5 + 38 22782.66 2 0 1 0.5 0.5 1.00 1.5 + 39 22875.55 2 0 1 0.5 1.5 1.00 1.5 + 40 23289.00 2 1 1 0.5 0.5 0.50 1.5 + 41 23383.76 2 1 1 0.5 1.5 0.50 1.5 + 42 23791.73 2 2 1 0.5 0.5 0.33 1.5 + 43 23888.52 2 2 1 0.5 1.5 0.33 1.5 + 44 24290.80 2 3 1 0.5 0.5 0.25 1.5 + 45 24389.47 2 3 1 0.5 1.5 0.25 1.5 + 46 24786.31 2 4 1 0.5 0.5 0.20 1.5 + 47 24887.01 2 4 1 0.5 1.5 0.20 1.5 + 48 25278.02 2 5 1 0.5 0.5 0.17 1.5 + 49 25380.87 2 5 1 0.5 1.5 0.17 1.5 + 50 25766.34 2 6 1 0.5 0.5 0.14 1.5 + 51 25871.38 2 6 1 0.5 1.5 0.14 1.5 + 52 26251.05 2 7 1 0.5 0.5 0.13 1.5 + 53 26358.02 2 7 1 0.5 1.5 0.13 1.5 + 54 26732.19 2 8 1 0.5 0.5 0.11 1.5 + 55 26841.35 2 8 1 0.5 1.5 0.11 1.5 + 56 27209.99 2 9 1 0.5 0.5 0.10 1.5 + 57 27321.73 2 9 1 0.5 1.5 0.10 1.5 + 58 27684.39 2 10 1 0.5 0.5 0.09 1.5 + 59 27798.87 2 10 1 0.5 1.5 0.09 1.5 + 60 28155.23 2 11 1 0.5 0.5 0.08 1.5 + 61 28272.65 2 11 1 0.5 1.5 0.08 1.5 + 62 28623.85 2 12 1 0.5 0.5 0.08 1.5 + 63 28743.11 2 12 1 0.5 1.5 0.08 1.5 - 1 0.88310 1 0 1 -0.5 0.5 1.00 1.5 - 2 322.21050 1 0 1 0.5 1.5 1.00 1.5 - 3 734.52740 1 1 1 -0.5 0.5 1.00 1.5 - 4 1055.67020 1 1 1 0.5 1.5 1.00 2.5 + 1 2.35900 1 0 1 -0.5 0.5 1.00 2.5 + 2 323.69560 1 0 1 0.5 1.5 1.00 2.5 + 3 735.99540 1 1 1 -0.5 0.5 1.00 2.5 + 4 1057.14740 1 1 1 0.5 1.5 1.00 2.5 - 1 2.39630 1 0 1 -0.5 0.5 1.00 2.5 - 2 323.69560 1 0 1 0.5 1.5 1.00 2.5 - 3 736.03270 1 1 1 -0.5 0.5 1.00 2.5 - 4 1057.14740 1 1 1 0.5 1.5 1.00 3.5 + 1 4.47760 1 0 1 -0.5 0.5 1.00 3.5 + 2 325.77480 1 0 1 0.5 1.5 1.00 3.5 + 3 738.10280 1 1 1 -0.5 0.5 1.00 3.5 + 4 1059.21550 1 1 1 0.5 1.5 1.00 3.5 - 1 4.42780 1 0 1 -0.5 0.5 1.00 3.5 - 2 325.77480 1 0 1 0.5 1.5 1.00 3.5 - 3 738.05320 1 1 1 -0.5 0.5 1.00 3.5 - 4 1059.21550 1 1 1 0.5 1.5 1.00 4.5 + 1 7.08940 1 0 1 -0.5 0.5 1.00 4.5 + 2 328.44790 1 0 1 0.5 1.5 1.00 4.5 + 3 740.70070 1 1 1 -0.5 0.5 1.00 4.5 + 4 1061.87440 1 1 1 0.5 1.5 1.00 4.5 - 1 7.15160 1 0 1 -0.5 0.5 1.00 4.5 - 2 328.44790 1 0 1 0.5 1.5 1.00 4.5 - 3 740.76270 1 1 1 -0.5 0.5 1.00 4.5 - 4 1061.87440 1 1 1 0.5 1.5 1.00 5.5 + 1 10.41850 1 0 1 -0.5 0.5 1.00 5.5 + 2 331.71510 1 0 1 0.5 1.5 1.00 5.5 + 3 744.01220 1 1 1 -0.5 0.5 1.00 5.5 + 4 1065.12420 1 1 1 0.5 1.5 1.00 5.5 - 1 10.34390 1 0 1 -0.5 0.5 1.00 5.5 - 2 331.71510 1 0 1 0.5 1.5 1.00 5.5 - 3 743.93780 1 1 1 -0.5 0.5 1.00 5.5 - 4 1065.12420 1 1 1 0.5 1.5 1.00 6.5 + 1 14.19110 1 0 1 -0.5 0.5 1.00 6.5 + 1 335.57630 1 0 1 0.5 1.5 1.00 6.5 + 2 747.76450 1 1 1 -0.5 0.5 1.00 6.5 + 2 1068.96470 1 1 1 0.5 1.5 1.00 6.5 - 1 14.27820 1 0 1 -0.5 0.5 1.00 6.5 - 1 335.57630 1 0 1 0.5 1.5 1.00 6.5 - 2 747.85130 1 1 1 -0.5 0.5 1.00 6.5 - 2 1068.96480 1 1 1 0.5 1.5 1.00 7.5 + 1 18.73060 1 0 1 -0.5 0.5 1.00 7.5 + 1 340.03140 1 0 1 0.5 1.5 1.00 7.5 + 2 752.28010 1 1 1 -0.5 0.5 1.00 7.5 + 2 1073.39610 1 1 1 0.5 1.5 1.00 7.5 - 1 18.63110 1 0 1 -0.5 0.5 1.00 7.5 - 1 340.03140 1 0 1 0.5 1.5 1.00 7.5 - 2 752.18090 1 1 1 -0.5 0.5 1.00 7.5 - 2 1073.39610 1 1 1 0.5 1.5 1.00 8.5 + 1 23.66380 1 0 1 -0.5 0.5 1.00 8.5 + 1 345.08030 1 0 1 0.5 1.5 1.00 8.5 + 2 757.18680 1 1 1 -0.5 0.5 1.00 8.5 + 2 1078.41820 1 1 1 0.5 1.5 1.00 8.5 - 1 23.77570 1 0 1 -0.5 0.5 1.00 8.5 - 1 345.08040 1 0 1 0.5 1.5 1.00 8.5 - 2 757.29840 1 1 1 -0.5 0.5 1.00 8.5 - 2 1078.41820 1 1 1 0.5 1.5 1.00 9.5 + 1 29.41350 1 0 1 -0.5 0.5 1.00 9.5 + 1 350.72320 1 0 1 0.5 1.5 1.00 9.5 + 2 762.90620 1 1 1 -0.5 0.5 1.00 9.5 + 2 1084.03100 1 1 1 0.5 1.5 1.00 9.5 - 1 29.28920 1 0 1 -0.5 0.5 1.00 9.5 - 1 350.72320 1 0 1 0.5 1.5 1.00 9.5 - 2 762.78220 1 1 1 -0.5 0.5 1.00 9.5 - 2 1084.03100 1 1 1 0.5 1.5 1.00 10.5 + 1 35.50720 1 0 1 -0.5 0.5 1.00 10.5 + 1 356.95990 1 0 1 0.5 1.5 1.00 10.5 + 2 768.96710 1 1 1 -0.5 0.5 1.00 10.5 + 2 1090.23440 1 1 1 0.5 1.5 1.00 10.5 - 1 35.64400 1 0 1 -0.5 0.5 1.00 10.5 - 1 356.95990 1 0 1 0.5 1.5 1.00 10.5 - 2 769.10360 1 1 1 -0.5 0.5 1.00 10.5 - 2 1090.23440 1 1 1 0.5 1.5 1.00 11.5 + 1 42.46700 1 0 1 -0.5 0.5 1.00 11.5 + 1 363.79040 1 0 1 0.5 1.5 1.00 11.5 + 2 775.89030 1 1 1 -0.5 0.5 1.00 11.5 + 2 1097.02850 1 1 1 0.5 1.5 1.00 11.5 - 1 42.31780 1 0 1 -0.5 0.5 1.00 11.5 - 1 363.79030 1 0 1 0.5 1.5 1.00 11.5 - 2 775.74150 1 1 1 -0.5 0.5 1.00 11.5 - 2 1097.02850 1 1 1 0.5 1.5 1.00 12.5 + 1 49.72100 1 0 1 -0.5 0.5 1.00 12.5 + 1 371.21450 1 0 1 0.5 1.5 1.00 12.5 + 2 783.10530 1 1 1 -0.5 0.5 1.00 12.5 + 2 1104.41310 1 1 1 0.5 1.5 1.00 12.5 - 1 49.88260 1 0 1 -0.5 0.5 1.00 12.5 - 1 371.21460 1 0 1 0.5 1.5 1.00 12.5 - 2 783.26650 1 1 1 -0.5 0.5 1.00 12.5 - 2 1104.41310 1 1 1 0.5 1.5 1.00 13.5 + 1 57.89070 1 0 1 -0.5 0.5 1.00 13.5 + 1 379.23240 1 0 1 0.5 1.5 1.00 13.5 + 2 791.23200 1 1 1 -0.5 0.5 1.00 13.5 + 2 1112.38820 1 1 1 0.5 1.5 1.00 13.5 - 1 57.71660 1 0 1 -0.5 0.5 1.00 13.5 - 1 379.23240 1 0 1 0.5 1.5 1.00 13.5 - 2 791.05830 1 1 1 -0.5 0.5 1.00 13.5 - 2 1112.38820 1 1 1 0.5 1.5 1.00 14.5 + 1 66.30470 1 0 1 -0.5 0.5 1.00 14.5 + 1 387.84380 1 0 1 0.5 1.5 1.00 14.5 + 2 799.60070 1 1 1 -0.5 0.5 1.00 14.5 + 2 1120.95370 1 1 1 0.5 1.5 1.00 14.5 - 1 66.49120 1 0 1 -0.5 0.5 1.00 14.5 - 1 387.84390 1 0 1 0.5 1.5 1.00 14.5 - 2 799.78670 1 1 1 -0.5 0.5 1.00 14.5 - 2 1120.95380 1 1 1 0.5 1.5 1.00 15.5 + 1 75.68400 1 0 1 -0.5 0.5 1.00 15.5 + 1 397.04880 1 0 1 0.5 1.5 1.00 15.5 + 2 808.93060 1 1 1 -0.5 0.5 1.00 15.5 + 2 1130.10970 1 1 1 0.5 1.5 1.00 15.5 - 1 75.48510 1 0 1 -0.5 0.5 1.00 15.5 - 1 397.04870 1 0 1 0.5 1.5 1.00 15.5 - 2 808.73220 1 1 1 -0.5 0.5 1.00 15.5 - 2 1130.10960 1 1 1 0.5 1.5 1.00 16.5 + 1 85.25780 1 0 1 -0.5 0.5 1.00 16.5 + 1 406.84720 1 0 1 0.5 1.5 1.00 16.5 + 2 818.45290 1 1 1 -0.5 0.5 1.00 16.5 + 2 1139.85580 1 1 1 0.5 1.5 1.00 16.5 - 1 85.46910 1 0 1 -0.5 0.5 1.00 16.5 - 1 406.84730 1 0 1 0.5 1.5 1.00 16.5 - 2 818.66370 1 1 1 -0.5 0.5 1.00 16.5 - 2 1139.85590 1 1 1 0.5 1.5 1.00 17.5 + 1 95.84650 1 0 1 -0.5 0.5 1.00 17.5 + 1 417.23910 1 0 1 0.5 1.5 1.00 17.5 + 2 828.98580 1 1 1 -0.5 0.5 1.00 17.5 + 2 1150.19240 1 1 1 0.5 1.5 1.00 17.5 - 1 95.62270 1 0 1 -0.5 0.5 1.00 17.5 - 1 417.23900 1 0 1 0.5 1.5 1.00 17.5 - 2 828.76260 1 1 1 -0.5 0.5 1.00 17.5 - 2 1150.19220 1 1 1 0.5 1.5 1.00 18.5 + 1 106.57970 1 0 1 -0.5 0.5 1.00 18.5 + 1 428.22410 1 0 1 0.5 1.5 1.00 18.5 + 2 839.66130 1 1 1 -0.5 0.5 1.00 18.5 + 2 1161.11880 1 1 1 0.5 1.5 1.00 18.5 - 1 106.81590 1 0 1 -0.5 0.5 1.00 18.5 - 1 428.22420 1 0 1 0.5 1.5 1.00 18.5 - 2 839.89690 1 1 1 -0.5 0.5 1.00 18.5 - 2 1161.11890 1 1 1 0.5 1.5 1.00 19.5 + 1 118.37740 1 0 1 -0.5 0.5 1.00 19.5 + 1 439.80260 1 0 1 0.5 1.5 1.00 19.5 + 2 851.39680 1 1 1 -0.5 0.5 1.00 19.5 + 2 1172.63560 1 1 1 0.5 1.5 1.00 19.5 - 1 118.12880 1 0 1 -0.5 0.5 1.00 19.5 - 1 439.80240 1 0 1 0.5 1.5 1.00 19.5 - 2 851.14890 1 1 1 -0.5 0.5 1.00 19.5 - 2 1172.63540 1 1 1 0.5 1.5 1.00 20.5 + 1 130.26980 1 0 1 -0.5 0.5 1.00 20.5 + 1 451.97380 1 0 1 0.5 1.5 1.00 20.5 + 2 863.22530 1 1 1 -0.5 0.5 1.00 20.5 + 2 1184.74190 1 1 1 0.5 1.5 1.00 20.5 - 1 130.53080 1 0 1 -0.5 0.5 1.00 20.5 - 1 451.97410 1 0 1 0.5 1.5 1.00 20.5 - 2 863.48560 1 1 1 -0.5 0.5 1.00 20.5 - 2 1184.74210 1 1 1 0.5 1.5 1.00 21.5 + 1 143.27610 1 0 1 -0.5 0.5 1.00 21.5 + 1 464.73860 1 0 1 0.5 1.5 1.00 21.5 + 2 876.16310 1 1 1 -0.5 0.5 1.00 21.5 + 2 1197.43860 1 1 1 0.5 1.5 1.00 21.5 - 1 143.00270 1 0 1 -0.5 0.5 1.00 21.5 - 1 464.73830 1 0 1 0.5 1.5 1.00 21.5 - 2 875.89040 1 1 1 -0.5 0.5 1.00 21.5 - 2 1197.43830 1 1 1 0.5 1.5 1.00 22.5 + 1 156.32730 1 0 1 -0.5 0.5 1.00 22.5 + 1 478.09570 1 0 1 0.5 1.5 1.00 22.5 + 2 889.14410 1 1 1 -0.5 0.5 1.00 22.5 + 2 1210.72450 1 1 1 0.5 1.5 1.00 22.5 - 1 156.61310 1 0 1 -0.5 0.5 1.00 22.5 - 1 478.09600 1 0 1 0.5 1.5 1.00 22.5 - 2 889.42910 1 1 1 -0.5 0.5 1.00 22.5 - 2 1210.72480 1 1 1 0.5 1.5 1.00 23.5 + 1 170.54180 1 0 1 -0.5 0.5 1.00 23.5 + 1 492.04620 1 0 1 0.5 1.5 1.00 23.5 + 2 903.28370 1 1 1 -0.5 0.5 1.00 23.5 + 2 1224.60070 1 1 1 0.5 1.5 1.00 23.5 - 1 170.24360 1 0 1 -0.5 0.5 1.00 23.5 - 1 492.04590 1 0 1 0.5 1.5 1.00 23.5 - 2 902.98620 1 1 1 -0.5 0.5 1.00 23.5 - 2 1224.60040 1 1 1 0.5 1.5 1.00 24.5 + 1 184.75140 1 0 1 -0.5 0.5 1.00 24.5 + 1 506.58880 1 0 1 0.5 1.5 1.00 24.5 + 2 917.41680 1 1 1 -0.5 0.5 1.00 24.5 + 2 1239.06570 1 1 1 0.5 1.5 1.00 24.5 - 1 185.06200 1 0 1 -0.5 0.5 1.00 24.5 - 1 506.58920 1 0 1 0.5 1.5 1.00 24.5 - 2 917.72660 1 1 1 -0.5 0.5 1.00 24.5 - 2 1239.06610 1 1 1 0.5 1.5 1.00 25.5 + 1 200.17370 1 0 1 -0.5 0.5 1.00 25.5 + 1 521.72480 1 0 1 0.5 1.5 1.00 25.5 + 2 932.75780 1 1 1 -0.5 0.5 1.00 25.5 + 2 1254.12100 1 1 1 0.5 1.5 1.00 25.5 - 1 199.85070 1 0 1 -0.5 0.5 1.00 25.5 - 1 521.72440 1 0 1 0.5 1.5 1.00 25.5 - 2 932.43570 1 1 1 -0.5 0.5 1.00 25.5 - 2 1254.12060 1 1 1 0.5 1.5 1.00 26.5 + 1 215.54130 1 0 1 -0.5 0.5 1.00 26.5 + 1 537.45240 1 0 1 0.5 1.5 1.00 26.5 + 2 948.04270 1 1 1 -0.5 0.5 1.00 26.5 + 2 1269.76470 1 1 1 0.5 1.5 1.00 26.5 - 1 215.87660 1 0 1 -0.5 0.5 1.00 26.5 - 1 537.45280 1 0 1 0.5 1.5 1.00 26.5 - 2 948.37720 1 1 1 -0.5 0.5 1.00 26.5 - 2 1269.76520 1 1 1 0.5 1.5 1.00 27.5 + 1 232.17080 1 0 1 -0.5 0.5 1.00 27.5 + 1 553.77330 1 0 1 0.5 1.5 1.00 27.5 + 2 964.58460 1 1 1 -0.5 0.5 1.00 27.5 + 2 1285.99850 1 1 1 0.5 1.5 1.00 27.5 - 1 231.82300 1 0 1 -0.5 0.5 1.00 27.5 - 1 553.77270 1 0 1 0.5 1.5 1.00 27.5 - 2 964.23780 1 1 1 -0.5 0.5 1.00 27.5 - 2 1285.99800 1 1 1 0.5 1.5 1.00 28.5 + 1 248.69590 1 0 1 -0.5 0.5 1.00 28.5 + 1 570.68530 1 0 1 0.5 1.5 1.00 28.5 + 2 981.02070 1 1 1 -0.5 0.5 1.00 28.5 + 2 1302.82040 1 1 1 0.5 1.5 1.00 28.5 - 1 249.05600 1 0 1 -0.5 0.5 1.00 28.5 - 1 570.68590 1 0 1 0.5 1.5 1.00 28.5 - 2 981.37990 1 1 1 -0.5 0.5 1.00 28.5 - 2 1302.82100 1 1 1 0.5 1.5 1.00 29.5 + 1 266.53210 1 0 1 -0.5 0.5 1.00 29.5 + 1 588.19070 1 0 1 0.5 1.5 1.00 29.5 + 2 998.76300 1 1 1 -0.5 0.5 1.00 29.5 + 2 1320.23240 1 1 1 0.5 1.5 1.00 29.5 - 1 266.15960 1 0 1 -0.5 0.5 1.00 29.5 - 1 588.19000 1 0 1 0.5 1.5 1.00 29.5 - 2 998.39150 1 1 1 -0.5 0.5 1.00 29.5 - 2 1320.23180 1 1 1 0.5 1.5 1.00 30.5 + 1 284.21420 1 0 1 -0.5 0.5 1.00 30.5 + 1 606.28670 1 0 1 0.5 1.5 1.00 30.5 + 2 1016.34990 1 1 1 -0.5 0.5 1.00 30.5 + 2 1338.23190 1 1 1 0.5 1.5 1.00 30.5 - 1 284.59900 1 0 1 -0.5 0.5 1.00 30.5 - 1 606.28740 1 0 1 0.5 1.5 1.00 30.5 - 2 1016.73380 1 1 1 -0.5 0.5 1.00 30.5 - 2 1338.23260 1 1 1 0.5 1.5 1.00 31.5 + 1 303.25660 1 0 1 -0.5 0.5 1.00 31.5 + 1 624.97590 1 0 1 0.5 1.5 1.00 31.5 + 2 1035.29200 1 1 1 -0.5 0.5 1.00 31.5 + 2 1356.82140 1 1 1 0.5 1.5 1.00 31.5 - 1 302.85940 1 0 1 -0.5 0.5 1.00 31.5 - 1 624.97510 1 0 1 0.5 1.5 1.00 31.5 - 2 1034.89580 1 1 1 -0.5 0.5 1.00 31.5 - 2 1356.82060 1 1 1 0.5 1.5 1.00 32.5 + 1 322.09520 1 0 1 -0.5 0.5 1.00 32.5 + 1 644.25530 1 0 1 0.5 1.5 1.00 32.5 + 2 1054.02910 1 1 1 -0.5 0.5 1.00 32.5 + 2 1375.99790 1 1 1 0.5 1.5 1.00 32.5 - 1 322.50470 1 0 1 -0.5 0.5 1.00 32.5 - 1 644.25610 1 0 1 0.5 1.5 1.00 32.5 - 2 1054.43760 1 1 1 -0.5 0.5 1.00 32.5 - 2 1375.99880 1 1 1 0.5 1.5 1.00 33.5 + 1 342.34320 1 0 1 -0.5 0.5 1.00 33.5 + 1 664.12790 1 0 1 0.5 1.5 1.00 33.5 + 2 1074.17040 1 1 1 -0.5 0.5 1.00 33.5 + 2 1395.76450 1 1 1 0.5 1.5 1.00 33.5 - 1 341.92130 1 0 1 -0.5 0.5 1.00 33.5 - 1 664.12690 1 0 1 0.5 1.5 1.00 33.5 - 2 1073.74950 1 1 1 -0.5 0.5 1.00 33.5 - 2 1395.76360 1 1 1 0.5 1.5 1.00 34.5 + 1 362.33760 1 0 1 -0.5 0.5 1.00 34.5 + 1 684.58990 1 0 1 0.5 1.5 1.00 34.5 + 2 1094.05710 1 1 1 -0.5 0.5 1.00 34.5 + 2 1416.11740 1 1 1 0.5 1.5 1.00 34.5 - 1 362.77190 1 0 1 -0.5 0.5 1.00 34.5 - 1 684.59100 1 0 1 0.5 1.5 1.00 34.5 - 2 1094.49030 1 1 1 -0.5 0.5 1.00 34.5 - 2 1416.11840 1 1 1 0.5 1.5 1.00 35.5 + 1 383.79060 1 0 1 -0.5 0.5 1.00 35.5 + 1 705.64530 1 0 1 0.5 1.5 1.00 35.5 + 2 1115.39700 1 1 1 -0.5 0.5 1.00 35.5 + 2 1437.06040 1 1 1 0.5 1.5 1.00 35.5 - 1 383.34390 1 0 1 -0.5 0.5 1.00 35.5 - 1 705.64420 1 0 1 0.5 1.5 1.00 35.5 - 2 1114.95150 1 1 1 -0.5 0.5 1.00 35.5 - 2 1437.05930 1 1 1 0.5 1.5 1.00 36.5 + 1 404.94020 1 0 1 -0.5 0.5 1.00 36.5 + 1 727.28940 1 0 1 0.5 1.5 1.00 36.5 + 2 1136.43270 1 1 1 -0.5 0.5 1.00 36.5 + 2 1458.58900 1 1 1 0.5 1.5 1.00 36.5 - 1 405.39920 1 0 1 -0.5 0.5 1.00 36.5 - 1 727.29060 1 0 1 0.5 1.5 1.00 36.5 - 2 1136.89050 1 1 1 -0.5 0.5 1.00 36.5 - 2 1458.59020 1 1 1 0.5 1.5 1.00 37.5 + 1 427.59750 1 0 1 -0.5 0.5 1.00 37.5 + 1 749.52680 1 0 1 0.5 1.5 1.00 37.5 + 2 1158.97050 1 1 1 -0.5 0.5 1.00 37.5 + 2 1480.70780 1 1 1 0.5 1.5 1.00 37.5 - 1 427.12610 1 0 1 -0.5 0.5 1.00 37.5 - 1 749.52550 1 0 1 0.5 1.5 1.00 37.5 - 2 1158.50040 1 1 1 -0.5 0.5 1.00 37.5 - 2 1480.70650 1 1 1 0.5 1.5 1.00 38.5 + 1 449.90160 1 0 1 -0.5 0.5 1.00 38.5 + 1 772.35240 1 0 1 0.5 1.5 1.00 38.5 + 2 1181.15450 1 1 1 -0.5 0.5 1.00 38.5 + 2 1503.41150 1 1 1 0.5 1.5 1.00 38.5 - 1 450.38530 1 0 1 -0.5 0.5 1.00 38.5 - 1 772.35370 1 0 1 0.5 1.5 1.00 38.5 - 2 1181.63700 1 1 1 -0.5 0.5 1.00 38.5 - 2 1503.41280 1 1 1 0.5 1.5 1.00 39.5 + 1 473.76250 1 0 1 -0.5 0.5 1.00 39.5 + 1 795.77120 1 0 1 0.5 1.5 1.00 39.5 + 2 1204.88960 1 1 1 -0.5 0.5 1.00 39.5 + 2 1526.70530 1 1 1 0.5 1.5 1.00 39.5 - 1 473.26650 1 0 1 -0.5 0.5 1.00 39.5 - 1 795.76970 1 0 1 0.5 1.5 1.00 39.5 - 2 1204.39490 1 1 1 -0.5 0.5 1.00 39.5 - 2 1526.70380 1 1 1 0.5 1.5 1.00 end abinitio poten 1 name "X 2Pi" lambda 1 mult 2 type grid values 0.800 1250700.2758 0.900 853733.8787 1.000 579332.3255 1.100 379302.1032 1.200 237825.4120 1.250 185293.6265 1.300 142705.6408 1.350 108491.3690 1.360 102526.1577 1.370 96828.5682 1.380 91388.5318 1.390 86196.2882 1.400 81242.3831 1.410 76517.6638 1.420 72013.2818 1.430 67720.6779 1.440 63693.7366 1.450 59799.0670 1.460 56092.0897 1.470 52565.4511 1.480 49211.6648 1.490 46024.0753 1.500 42995.8898 1.510 40120.6317 1.520 37391.9978 1.530 34803.9168 1.540 32350.2671 1.560 27794.4659 1.600 20159.0873 1.650 12856.9223 1.700 7595.9658 1.750 3978.4792 1.800 1677.9300 1.810 1351.3091 1.820 1064.5699 1.830 815.8925 1.840 603.5189 1.850 425.7588 1.860 281.0164 1.870 167.7150 1.880 84.3698 1.890 29.5451 1.900 1.8632 1.910 0.0000 1.920 22.6836 1.930 68.6925 1.940 136.8526 1.950 226.0367 1.960 335.1617 1.970 463.1873 1.980 609.1141 1.990 771.9822 2.000 950.8690 2.050 2055.7793 2.100 3442.1494 2.150 5029.3219 2.200 6751.3206 2.250 8554.1732 2.300 10393.7455 2.350 12233.9999 2.400 14045.6593 2.450 15805.2040 2.500 17494.1742 2.550 19098.6852 2.600 20608.8768 2.650 22018.3511 2.700 23323.8427 2.750 24524.9026 2.800 25623.2290 2.850 26622.0415 2.900 27525.5703 2.950 28338.7377 3.000 29066.9611 3.100 30271.7939 3.200 31228.8353 3.300 31967.5069 3.400 32601.7070 3.500 33034.5793 3.600 33364.9764 3.700 33617.7662 3.800 33811.9063 3.900 33961.6586 4.000 34077.6988 4.100 34168.0166 4.200 34238.6252 4.300 34334.2084 4.400 34378.5780 4.500 34413.5541 4.600 34441.3244 4.700 34463.4912 4.800 34439.3324 4.900 34453.5215 5.000 34465.0197 5.200 34432.0447 5.400 34444.4744 5.600 34453.2636 5.800 34543.9843 6.000 34548.1861 6.200 34551.2668 6.500 34554.4984 6.700 34479.7844 7.000 34481.8060 7.200 34482.8397 7.400 34483.6866 7.500 34484.0520 7.700 34484.6334 8.000 34485.4295 8.500 34486.2847 9.000 34486.8307 10.000 34487.3855 end abinitio spin-orbit 1 1 name "" spin 0.5 0.5 lambda 1 1 sigma 0.5 0.5 type grid units bohr factor -1.0 (0, 1 or i) values 2.82 -132.275613 2.84 -132.706798 2.86 -133.129009 2.88 -133.542079 2.90 -133.945852 2.92 -134.340187 2.94 -134.724952 2.96 -135.100030 2.98 -135.465310 3.00 -135.820691 3.02 -136.166085 3.04 -136.501404 3.06 -136.826573 3.08 -137.141516 3.10 -137.446168 3.12 -137.740457 3.14 -138.024319 3.16 -138.297668 3.18 -138.560441 3.20 -138.812564 3.22 -139.053910 3.24 -139.284318 3.26 -139.503696 3.28 -139.711711 3.30 -139.908237 3.32 -140.092966 3.34 -140.265709 3.36 -140.426472 3.38 -140.575233 3.40 -140.712106 3.42 -140.837194 3.44 -140.950568 3.46 -141.052245 3.48 -141.142203 3.50 -141.220387 3.52 -141.286707 3.54 -141.341085 3.56 -141.383385 3.58 -141.413477 3.60 -141.431201 3.62 -141.436399 3.64 -141.428891 3.66 -141.408468 3.68 -141.374919 3.70 -141.328019 3.72 -141.267514 3.74 -141.193145 3.76 -141.104631 3.78 -141.001667 3.80 -140.883938 3.82 -140.751107 3.84 -140.602818 3.86 -140.438699 3.88 -140.258353 3.90 -140.061365 3.92 -139.847318 3.94 -139.615751 3.96 -139.366210 3.98 -139.098211 4.00 -138.811246 4.04 -138.178371 4.08 -137.463338 4.12 -136.661749 4.16 -135.769103 4.20 -134.780944 4.24 -133.692943 4.28 -132.501058 4.32 -131.201691 4.36 -129.791905 4.40 -128.269907 4.44 -126.634179 4.48 -124.885139 4.52 -123.024773 4.56 -121.056575 4.60 -118.985932 4.64 -116.820167 4.68 -114.568563 4.72 -112.242291 4.76 -109.854209 4.80 -107.418628 4.84 -104.950975 4.88 -102.467370 4.92 -99.984152 4.96 -97.517312 5.00 -95.082639 5.04 -92.694536 5.08 -90.366116 5.12 -88.108900 5.16 -85.932838 5.20 -83.845617 5.24 -81.853520 5.28 -79.960929 5.32 -78.170601 5.36 -76.483809 5.40 -74.900503 5.44 -73.419508 5.48 -72.038692 5.52 -70.755153 5.56 -69.565378 5.60 -68.465391 5.64 -67.450873 5.68 -66.517288 5.72 -65.659975 5.76 -64.874235 5.80 -64.155386 5.84 -63.498840 5.88 -62.900130 5.92 -62.354943 5.96 -61.859136 6.00 -61.408784 6.08 -60.629778 6.16 -59.990789 6.24 -59.467753 6.32 -59.041264 6.40 -58.693723 6.48 -58.410726 6.56 -58.180321 6.64 -57.992650 6.72 -57.839655 6.80 -57.714747 6.88 -57.612601 6.96 -57.528889 7.04 -57.460122 7.12 -57.403498 7.20 -57.356745 7.28 -57.318037 7.36 -57.285900 7.44 -57.259141 7.52 -57.236790 7.60 -57.218093 7.68 -57.202404 7.76 -57.189202 7.84 -57.178079 7.92 -57.168687 8.00 -57.160736 8.16 -57.148304 8.32 -57.139365 8.48 -57.132964 8.64 -57.128394 8.80 -57.125147 8.96 -57.122873 9.12 -57.121317 9.28 -57.120284 9.44 -57.119677 9.60 -57.119645 9.76 -57.113891 9.92 -57.113511 10.08 -57.113270 10.24 -57.113148 10.40 -57.113090 10.56 -57.113081 10.72 -57.113130 10.88 -57.113258 11.04 -57.113423 11.20 -57.113599 11.36 -57.113795 11.52 -57.114472 11.68 -57.114548 11.84 -57.114594 12.00 -57.115047 end