A State: Singlet Pi ****************************************************************************** Reduced mass ZMU = 6.8562087100(u) yields Bz = 0.4067124584(A**2)(1/cm) Quadrature convergence criterion TOLER = 0.10E-09 To seek quadrature convergence, bisect interval up to 4 times applying 16-point formula in each segment The 3 Dunham vibrational constants are 1.5182400000E+03 -1.9400000000E+01 7.6600000000E-01 The 3 Dunham rotational constants are 1.6115000000E+00 -2.3250000000E-02 1.5900000000E-03 Vib-rot constants yield Y00 = -0.5541186 v(cor) = 0.0003649743 so potential minimum lies at v(00) = -0.4996350257 At V00= -0.4996 Gv=-0.258E-05 dG/dv= 1518.2258 d2G/dv2= 19.400000 Bv= 1.61149151 [==> Req= 1.235214128(A)] ALPHAe= 0.023250000 Calculate turning points at the 62 v-values -0.25 0.00 0.25 0.50 0.75 1.00 1.25 1.50 1.75 2.00 2.25 2.50 2.75 3.00 3.25 3.50 3.75 4.00 4.25 4.50 4.75 5.00 5.25 5.50 5.75 6.00 6.25 6.50 6.75 7.00 7.25 7.50 7.75 8.00 8.25 8.50 8.75 9.00 9.25 9.50 9.75 10.00 10.25 10.50 10.75 11.00 11.25 11.50 11.75 12.00 12.25 12.50 12.75 13.00 13.25 13.50 13.75 14.00 14.25 14.50 14.75 15.00 Resulting Turning Points: v E(v) dE(v)/dv B(v) RMIN(v) RMAX(v) NDIV tst(f) tst(g) C(exp) d(RMIN) ************************************************************************************************************************** -0.25 377.8054 1508.6836 1.6057868750 1.1970173973 1.2776560649 2 6.3E-15 6.1E-15 0.00 753.8116 1499.4145 1.6002725000 1.1822439914 1.2966205717 2 6.7E-16 6.7E-16 0.25 1127.5365 1490.4326 1.5949568750 1.1712705391 1.3117235757 2 3.6E-15 0.0E+00 22.789418 0.50 1499.0519 1481.7380 1.5898400000 1.1622347824 1.3248261432 2 2.2E-15 0.0E+00 18.884827 0.75 1868.4295 1473.3306 1.5849218750 1.1544182531 1.3366455534 2 3.8E-15 0.0E+00 16.545242 1.00 2235.7411 1465.2105 1.5802025000 1.1474538252 1.3475477489 2 1.0E-15 0.0E+00 14.874887 1.25 2601.0587 1457.3776 1.5756818750 1.1411242070 1.3577488431 2 1.0E-15 0.0E+00 13.569460 1.50 2964.4539 1449.8320 1.5713600000 1.1352883537 1.3673887094 2 0.0E+00 0.0E+00 12.491511 1.75 3325.9986 1442.5736 1.5672368750 1.1298486800 1.3765637701 2 2.6E-15 0.0E+00 11.568604 2.00 3685.7646 1435.6025 1.5633125000 1.1247344278 1.3853436290 2 4.0E-15 0.0E+00 10.758578 2.25 4043.8238 1428.9186 1.5595868750 1.1198924137 1.3937803257 2 7.8E-16 0.0E+00 10.035111 2.50 4400.2479 1422.5220 1.5560600000 1.1152815115 1.4019138545 2 3.3E-16 0.0E+00 9.380872 2.75 4755.1087 1416.4126 1.5527318750 1.1108691771 1.4097756400 2 6.6E-15 0.0E+00 8.783954 3.00 5108.4781 1410.5905 1.5496025000 1.1066291634 1.4173908242 2 3.1E-15 0.0E+00 8.235885 3.25 5460.4279 1405.0556 1.5466718750 1.1025399613 1.4247798264 2 8.9E-16 0.0E+00 7.730439 3.50 5811.0299 1399.8080 1.5439400000 1.0985837034 1.4319594405 2 2.2E-16 0.0E+00 7.262913 3.75 6160.3559 1394.8476 1.5414068750 1.0947453744 1.4389436267 2 2.2E-15 0.0E+00 6.829651 4.00 6508.4776 1390.1745 1.5390725000 1.0910122272 1.4457440960 2 7.8E-15 0.0E+00 6.427737 4.25 6855.4670 1385.7886 1.5369368750 1.0873733449 1.4523707497 2 2.1E-15 0.0E+00 6.054784 4.50 7201.3959 1381.6900 1.5350000000 1.0838193056 1.4588320159 2 1.1E-16 0.0E+00 5.708790 4.75 7546.3360 1377.8786 1.5332618750 1.0803419214 1.4651351119 2 2.4E-15 0.0E+00 5.388037 5.00 7890.3591 1374.3545 1.5317225000 1.0769340341 1.4712862495 2 7.2E-15 0.0E+00 5.091015 5.25 8233.5372 1371.1176 1.5303818750 1.0735893512 1.4772908006 2 2.2E-16 0.0E+00 4.816376 5.50 8575.9419 1368.1680 1.5292400000 1.0703023148 1.4831534292 2 4.4E-16 0.0E+00 4.562890 5.75 8917.6451 1365.5056 1.5282968750 1.0670679940 1.4888782005 2 7.3E-15 0.0E+00 4.329425 6.00 9258.7186 1363.1305 1.5275525000 1.0638819976 1.4944686694 2 4.2E-15 0.0E+00 4.114924 6.25 9599.2343 1361.0426 1.5270068750 1.0607404004 1.4999279548 2 3.1E-15 0.0E+00 3.918388 6.50 9939.2639 1359.2420 1.5266600000 1.0576396833 1.5052588017 2 4.4E-16 0.0E+00 3.738874 6.75 10278.8792 1357.7286 1.5265118750 1.0545766816 1.5104636330 2 3.6E-15 0.0E+00 3.575477 7.00 10618.1521 1356.5025 1.5265625000 1.0515485418 1.5155445941 2 5.6E-16 0.0E+00 3.427334 7.25 10957.1544 1355.5636 1.5268118750 1.0485526851 1.5205035908 2 5.6E-16 0.0E+00 3.293615 7.50 11295.9579 1354.9120 1.5272600000 1.0455867754 1.5253423216 2 2.2E-16 0.0E+00 3.173522 7.75 11634.6344 1354.5476 1.5279068750 1.0426486926 1.5300623058 2 4.4E-15 0.0E+00 3.066286 8.00 11973.2556 1354.4705 1.5287525000 1.0397365087 1.5346649080 2 4.2E-15 0.0E+00 2.971167 8.25 12311.8935 1354.6806 1.5297968750 1.0368484675 1.5391513593 2 3.6E-15 0.0E+00 2.887453 8.50 12650.6199 1355.1780 1.5310400000 1.0339829667 1.5435227760 2 5.8E-15 0.0E+00 2.814458 8.75 12989.5065 1355.9626 1.5324818750 1.0311385426 1.5477801756 2 2.7E-15 0.0E+00 2.751522 9.00 13328.6251 1357.0345 1.5341225000 1.0283138556 1.5519244914 2 6.9E-15 0.0E+00 2.698012 9.25 13668.0477 1358.3936 1.5359618750 1.0255076787 1.5559565855 2 5.6E-15 0.0E+00 2.653320 9.50 14007.8459 1360.0400 1.5380000000 1.0227188864 1.5598772596 2 6.7E-16 0.0E+00 2.616861 9.75 14348.0916 1361.9736 1.5402368750 1.0199464449 1.5636872654 2 1.2E-15 0.0E+00 2.588079 10.00 14688.8566 1364.1945 1.5426725000 1.0171894042 1.5673873132 2 5.8E-15 0.0E+00 2.566437 10.25 15030.2128 1366.7026 1.5453068750 1.0144468894 1.5709780799 2 2.0E-15 0.0E+00 2.551426 10.50 15372.2319 1369.4980 1.5481400000 1.0117180949 1.5744602165 2 6.0E-15 0.0E+00 2.542558 10.75 15714.9857 1372.5806 1.5511718750 1.0090022775 1.5778343537 2 3.8E-15 0.0E+00 2.539370 11.00 16058.5461 1375.9505 1.5544025000 1.0062987511 1.5811011079 2 3.6E-15 0.0E+00 2.541419 11.25 16402.9849 1379.6076 1.5578318750 1.0036068816 1.5842610862 2 2.4E-15 0.0E+00 2.548286 11.50 16748.3739 1383.5520 1.5614600000 1.0009260825 1.5873148909 2 1.3E-15 0.0E+00 2.559573 11.75 17094.7849 1387.7836 1.5652868750 0.9982558105 1.5902631230 2 1.1E-15 0.0E+00 2.574900 12.00 17442.2896 1392.3025 1.5693125000 0.9955955622 1.5931063863 2 4.2E-15 0.0E+00 2.593911 12.25 17790.9600 1397.1086 1.5735368750 0.9929448702 1.5958452900 2 2.6E-15 0.0E+00 2.616268 12.50 18140.8679 1402.2020 1.5779600000 0.9903033005 1.5984804518 2 8.2E-15 0.0E+00 2.641650 12.75 18492.0850 1407.5826 1.5825818750 0.9876704494 1.6010124997 2 0.0E+00 0.0E+00 2.669757 13.00 18844.6831 1413.2505 1.5874025000 0.9850459409 1.6034420747 2 5.1E-15 0.0E+00 2.700305 13.25 19198.7342 1419.2056 1.5924218750 0.9824294247 1.6057698322 2 3.3E-15 0.0E+00 2.733027 13.50 19554.3099 1425.4480 1.5976400000 0.9798205739 1.6079964432 2 6.7E-16 0.0E+00 2.767674 13.75 19911.4821 1431.9776 1.6030568750 0.9772190828 1.6101225963 2 2.0E-15 0.0E+00 2.804010 14.00 20270.3226 1438.7945 1.6086725000 0.9746246656 1.6121489980 2 2.7E-15 0.0E+00 2.841815 14.25 20630.9033 1445.8986 1.6144868750 0.9720370545 1.6140763740 2 2.0E-15 0.0E+00 2.880885 14.50 20993.2959 1453.2900 1.6205000000 0.9694559984 1.6159054696 2 4.2E-15 0.0E+00 2.921027 14.75 21357.5722 1460.9686 1.6267118750 0.9668812613 1.6176370501 2 4.4E-16 0.0E+00 2.962064 15.00 21723.8041 1468.9345 1.6331225000 0.9643126215 1.6192719014 2 1.1E-15 0.0E+00 3.003830 **************************************************************************************************************************