2-aminoethanol 20-FEB-Wed Mar 09 10:53:48 2005 LINES REQUESTED= 2047 NUMBER OF PARAMETERS= 68 NUMBER OF ITERATIONS= 65 MARQUARDT PARAMETER =0.0000E+000 max (OBS-CALC)/ERROR =7.0000E+001 PARAMETERS - A.PRIORI ERROR 1 1 11 3.1178415632000E+006 1.000000E-020 2 2 22 6.2356831264000E+006 1.000000E-020 3 3 33 9.1436699690000E+006 1.000000E-020 4 4 44 4.9165963112000E+006 1.000000E-020 5 5 55 8.0344378744000E+006 1.000000E-020 6 6 66 1.2261511532200E+007 1.000000E-020 7 7 10000 1.4508726914811E+004 8.970938E+030 8 8 10011 1.4611094776460E+004 1.088135E+030 9 9 10022 1.4697530997087E+004 1.529204E+030 10 10 10033 1.4524583179569E+004 2.139803E+030 11 11 10044 1.4492423036497E+004 1.252995E+030 12 12 10055 1.4572075995362E+004 5.899537E+030 13 13 10066 1.4631251659885E+004 8.879903E+030 14 14 20000 5.5464938401673E+003 3.829099E+030 15 15 20011 5.5025736263175E+003 3.876927E+030 16 16 20022 5.4643819249175E+003 5.060448E+030 17 17 20033 5.5375145045150E+003 4.918401E+030 18 18 20044 5.5455523717400E+003 4.252963E+030 19 19 20055 5.5032958856110E+003 3.000840E+030 20 20 20066 5.4588877500820E+003 4.822651E+030 21 21 30000 4.5704870132741E+003 3.900312E+030 22 22 30011 4.5475589696314E+003 3.900208E+030 23 23 30022 4.5275200098167E+003 4.755060E+030 24 24 30033 4.5599576637920E+003 4.702699E+030 25 25 30044 4.5597088417343E+003 4.194081E+030 26 26 30055 4.5347415372777E+003 3.572659E+030 27 27 30066 4.5308775610429E+003 3.904078E+030 28 28 200 -6.1849380708983E-003 1.089513E+030 29 29 211 -6.1054446816061E-003 1.040326E+030 30 30 222 -5.8325325063959E-003 1.209792E+030 31 31 233 -6.2928264986040E-003 1.091238E+030 32 32 244 -6.2909431922266E-003 1.012932E+030 33 33 255 -6.2986781159100E-003 6.020175E+030 34 34 266 -6.3189828898437E-003 1.321516E+030 35 35 1100 2.3193345809364E-002 2.493984E+030 36 36 1111 2.4138437933459E-002 2.971349E+030 37 37 1122 2.3567387176355E-002 3.565279E+030 38 38 1133 2.3992371714357E-002 3.210318E+030 39 39 1144 2.3866790282780E-002 2.768958E+030 40 40 1155 2.5031376203903E-002 3.904295E+030 41 41 1166 2.5049234072973E-002 5.858410E+030 42 42 2000 -5.3231351540454E-002 1.372918E+030 43 43 2011 -5.9692222583760E-002 1.716166E+030 44 44 2022 -6.0912163844382E-002 1.794586E+030 45 45 2033 -5.6269613396040E-002 3.604048E+030 46 46 2044 -5.4161047795146E-002 1.885528E+030 47 47 2055 -1.0090670626216E-001 8.672193E+030 48 48 2066 -6.8549438501555E-002 1.871324E+030 49 49 40100 -1.8095842827119E-003 1.338694E+030 50 50 40111 -1.7849596059805E-003 1.460886E+030 51 51 40122 -1.7034059936654E-003 2.635537E+030 52 52 40133 -1.8576405834661E-003 2.241311E+030 53 53 40144 -1.8450384778908E-003 1.597800E+030 54 54 40155 -1.8771439628661E-003 5.508665E+030 55 55 40166 -1.8581371063132E-003 8.698165E+030 56 56 41000 -1.0648289685322E-002 4.538523E+030 57 57 41011 -1.1192407719970E-002 4.678085E+030 58 58 41022 -1.1874062038227E-002 7.128948E+030 59 59 41033 -1.0857838129431E-002 6.298689E+030 60 60 41044 -1.0400101009483E-002 5.198537E+030 61 61 41055 -1.3392155599142E-002 3.846928E+030 62 62 41066 -1.2186542758848E-002 7.345711E+030 63 63 399 -1.3739565514391E-008 1.013317E+030 64 64 1299 2.1045429894665E-007 1.467080E+030 65 65 2199 -1.1803182125294E-006 4.287576E+030 66 66 3099 1.8262262987831E-006 6.586932E+030 67 67 40299 -5.9765117862558E-009 1.000000E+037 68 68 41199 -9.9174944307356E-008 1.000000E+037 68 parameters read, 68 independent parameters ENERGY SORT OF WANG SUB-BLOCKS PROLATE ROTOR V KMIN KMAX WTPL WTMN ESYMWT NSYM SPINS 0 0 51 1 1 99 1 1 0 51 1 1 99 1 2 0 51 1 1 99 1 3 0 51 1 1 99 1 4 0 51 1 1 99 1 5 0 51 1 1 99 1 6 0 51 1 1 99 1 7 0 51 1 1 99 1 BLOCK - WT - SYM - V - TSP - N - other quanta (rel. to F=0 ) 1 1 x 0 -1 2 1 c 0 -1 3 1 b 0 -1 4 1 a 0 -1 5 1 x 1 -1 6 1 c 1 -1 7 1 b 1 -1 8 1 a 1 -1 9 1 x 2 -1 10 1 c 2 -1 11 1 b 2 -1 12 1 a 2 -1 13 1 x 3 -1 14 1 c 3 -1 15 1 b 3 -1 16 1 a 3 -1 17 1 x 4 -1 18 1 c 4 -1 19 1 b 4 -1 20 1 a 4 -1 21 1 x 5 -1 22 1 c 5 -1 23 1 b 5 -1 24 1 a 5 -1 25 1 x 6 -1 26 1 c 6 -1 27 1 b 6 -1 28 1 a 6 -1 29 1 x 7 -1 30 1 c 7 -1 31 1 b 7 -1 32 1 a 7 -1 Maximum Dimension for Hamiltonian = 26 EXP.FREQ. - CALC.FREQ. - DIFF. - EXP.ERR.- EST.ERR.-AVG. 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30649.48000 30649.56338 -0.08338 0.10000 0.00000 16: 3 2 2 0 2 2 1 0 30351.24000 30350.83118 0.40882 0.10000 0.00000 17: 3 2 2 0 3 1 3 0 31323.69000 31323.81374 -0.12374 0.10000 0.00000 18: 3 3 0 0 2 2 0 0 77573.64780 77573.60678 0.04102 0.07000 0.00000 19: 3 3 0 0 2 2 1 0 77649.07870 77649.03736 0.04134 0.07000 0.00000 20: 3 3 1 0 2 2 0 0 77569.99510 77569.95074 0.04436 0.07000 0.00000 21: 3 3 1 0 2 2 1 0 77645.43050 77645.38132 0.04918 0.07000 0.00000 22: 5 2 3 0 4 1 3 0 76529.80690 76530.02040 -0.21350 0.07000 0.00000 23: 7 1 6 0 6 1 5 0 73004.86030 73004.85468 0.00562 0.07000 0.00000 24: 7 2 5 0 6 2 4 0 73468.08030 73468.02790 0.05240 0.07000 0.00000 25: 8 0 8 0 7 0 7 0 76607.10160 76607.07498 0.02662 0.07000 0.00000 26: 8 0 8 0 7 1 7 0 74587.28300 74587.29993 -0.01693 0.07000 0.00000 27: 8 1 8 0 7 0 7 0 77932.40060 77932.37285 0.02775 0.07000 0.00000 28: 8 1 8 0 7 1 7 0 75912.61930 75912.59781 0.02149 0.07000 0.00000 29: 9 1 8 0 8 2 7 0 79289.55410 79289.53955 0.01455 0.07000 0.00000 30: 13 2 12 0 13 0 13 0 73014.97790 73014.91606 0.06184 0.07000 0.00000 31: 13 2 12 0 13 1 13 0 72900.04680 72900.16476 -0.11796 0.07000 0.00000 32: 13 4 9 0 13 3 11 0 72017.57920 72017.72517 -0.14597 0.07000 0.00000 33: 14 1 13 0 14 0 14 0 77087.37160 77087.36030 0.01130 0.07000 0.00000 34: 14 1 13 0 14 1 14 0 77019.68880 77019.79320 -0.10440 0.07000 0.00000 35: 14 2 13 0 14 1 14 0 78835.72910 78835.76229 -0.03319 0.07000 0.00000 36: 14 4 10 0 14 3 12 0 75864.21450 75864.18919 0.02531 0.07000 0.00000 37: 14 5 9 0 14 4 10 0 78886.93300 78886.88666 0.04634 0.07000 0.00000 38: 15 3 13 0 15 1 14 0 75969.93110 75969.93842 -0.00732 0.07000 0.00000 39: 15 3 13 0 15 2 14 0 74794.16260 74794.18473 -0.02213 0.07000 0.00000 40: 15 4 11 0 14 5 10 0 77954.98180 77954.99696 -0.01516 0.07000 0.00000 41: 15 4 12 0 15 3 13 0 73030.58530 73030.62427 -0.03897 0.07000 0.00000 42: 15 5 10 0 15 4 11 0 76417.26290 76417.25417 0.00873 0.07000 0.00000 43: 15 5 11 0 15 4 11 0 75553.72680 75553.69607 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38 6.11058E-001 39 4.72378E-001 40 2.80359E-001 41 7.78755E-001 42 1.19480E-001 43 9.43406E-001 44 4.90932E-001 45 2.76896E-001 46 9.54870E-001 47 2.58237E-001 48 2.66919E-001 49 9.99603E-001 50 9.99999E-001 51 1.81287E-001 52 9.99638E-001 53 9.99988E-001 54 8.60804E-001 55 9.71716E-001 56 1.47594E-001 57 2.99716E-001 58 7.06778E-001 59 4.71016E-001 60 4.15540E-001 61 5.82974E-001 62 6.74203E-001 63 1.00000E+000 64 5.41213E-001 65 3.47821E-001 66 2.23113E-001 67 4.16215E-002 68 2.30222E-001 MARQUARDT PARAMETER = 0, TRUST EXPANSION = 1.00 NEW PARAMETER (EST. ERROR) -- CHANGE THIS ITERATION 1 11 3117841.5632000( 0) -0.0000000 2 22 6235683.1264000( 0) 0.0000000 3 33 9143669.9690000( 0) 0.0000000 4 44 4916596.3112000( 0) 0.0000000 5 55 8034437.8744000( 0) 0.0000000 6 66 12261511.532200( 0) -0.000000 7 10000 14508.72691( 96) 0.00000 8 10011 14611.09478(103) 0.00000 9 10022 14697.53100(161) -0.00000 10 10033 14524.58318(246) -0.00000 11 10044 14492.42304(114) 0.00000 12 10055 14572.0760(128) 0.0000 13 10066 14631.2517(262) -0.0000 14 20000 5546.49384( 41) -0.00000 15 20011 5502.57363( 42) 0.00000 16 20022 5464.38192( 49) -0.00000 17 20033 5537.51450( 48) -0.00000 18 20044 5545.55237( 44) 0.00000 19 20055 5503.29589( 91) -0.00000 20 20066 5458.88775(142) -0.00000 21 30000 4570.48701( 40) 0.00000 22 30011 4547.55897( 41) 0.00000 23 30022 4527.52001( 49) 0.00000 24 30033 4559.95766( 46) 0.00000 25 30044 4559.70884( 42) 0.00000 26 30055 4534.74154( 75) -0.00000 27 30066 4530.87756(123) 0.00000 28 200 -6.18494( 66)E-03 -0.00000E-03 29 211 -6.10544( 62)E-03 -0.00000E-03 30 222 -5.83253( 65)E-03 -0.00000E-03 31 233 -6.29283( 65)E-03 -0.00000E-03 32 244 -6.29094( 65)E-03 -0.00000E-03 33 255 -6.29868(152)E-03 -0.00000E-03 34 266 -6.31898(178)E-03 0.00000E-03 35 1100 0.02319335(210) 0.00000000 36 1111 0.02413844(232) 0.00000000 37 1122 0.02356739(294) 0.00000000 38 1133 0.02399237(266) 0.00000000 39 1144 0.02386679(229) 0.00000000 40 1155 0.0250314( 94) 0.0000000 41 1166 0.0250492(129) 0.0000000 42 2000 -0.0532314(100) -0.0000000 43 2011 -0.0596922( 99) -0.0000000 44 2022 -0.0609122(146) 0.0000000 45 2033 -0.056270( 41) -0.000000 46 2044 -0.0541610(111) -0.0000000 47 2055 -0.100907(265) -0.000000 48 2066 -0.06855(182) 0.00000 49 40100 -1.809584(129)E-03 0.000000E-03 50 40111 -1.784960(136)E-03 0.000000E-03 51 40122 -1.703406(209)E-03 0.000000E-03 52 40133 -1.857641(192)E-03 0.000000E-03 53 40144 -1.845038(145)E-03 0.000000E-03 54 40155 -1.87714( 66)E-03 0.00000E-03 55 40166 -1.85814( 88)E-03 0.00000E-03 56 41000 -0.0106483( 40) 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