37ClONO2: 0-4v9, 1-v72v9, 2-2v7 Thu Sep 18 22:47:12 2008 60 2486 11 0 0.0000E+000 1.0000E+002 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.171430086375132E+004 1.00000000E+000 /A 20000 2.701050434084104E+003 1.00000000E+001 /B 30000 2.223758702721789E+003 1.00000000E+001 /C 200 -5.118134650958136E-004 1.00000000E+000 /-DJ 1100 -3.702612334670719E-003 1.00000000E+000 /-DJK 2000 -5.373422252145394E-003 1.00000000E+000 /-DK 40100 -8.926699973255795E-005 1.00000000E+000 /d1 50000 -1.364814031808234E-005 1.00000000E+000 /d2 300 -1.248295422822922E-010 1.00000000E-037 /HJ 1200 -5.504283605932723E-009 1.00000000E-037 /HJK 2100 -1.488860474731619E-008 1.00000000E-037 /HKJ 3000 3.667038865642880E-008 1.00000000E-037 /HK 40200 -2.141661252459279E-011 1.00000000E-037 /h1 50100 -2.968936840723660E-012 1.00000000E-037 /h2 60000 4.567905314879395E-012 1.00000000E-037 /h3 0 -5.893890653308190E+005 1.00000000E+004 /E_4v9 10011 1.193625939651321E+004 1.00000000E+001 /A 20011 2.694652783539303E+003 1.00000000E+001 /B 30011 2.207847453666714E+003 1.00000000E+001 /C 211 -4.948969240942298E-004 1.00000000E+000 /-DJ 1111 -3.748680525648937E-003 1.00000000E+000 /-DJK 2011 -7.429241583104655E-003 1.00000000E+000 /-DK 40111 -9.055242865300073E-005 1.00000000E+000 /d1 50011 -1.547634661660875E-005 1.00000000E+000 /d2 311 -1.248295422822922E-010 1.00000000E-037 /HJ 1211 -5.504283605932723E-009 1.00000000E-037 /HJK 2111 -1.488860474731619E-008 1.00000000E-037 /HKJ 3011 3.667038865642880E-008 1.00000000E-037 /HK 40211 -2.141661252459279E-011 1.00000000E-037 /h1 50111 -2.968936840723660E-012 1.00000000E-037 /h2 60011 4.567905314879395E-012 1.00000000E-037 /h3 11 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.218112273543150E+004 1.00000000E+001 /A 20022 2.688989721212676E+003 1.00000000E+001 /B 30022 2.192520916883207E+003 1.00000000E+001 /C 222 -4.792937571023650E-004 1.00000000E+000 /-DJ 1122 -3.819643775710086E-003 1.00000000E+000 /-DJK 2022 -1.308651125462139E-002 1.00000000E+000 /-DK 40122 -9.071053202781757E-005 1.00000000E+000 /d1 50022 -1.875891090292030E-005 1.00000000E+000 /d2 322 -1.248295422822922E-010 1.00000000E-037 /HJ 1222 -5.504283605932723E-009 1.00000000E-037 /HJK 2122 -1.488860474731619E-008 1.00000000E-037 /HKJ 3022 3.667038865642880E-008 1.00000000E-037 /HK 40222 -2.141661252459279E-011 1.00000000E-037 /h1 50122 -2.968936840723660E-012 1.00000000E-037 /h2 60022 4.567905314879395E-012 1.00000000E-037 /h3 22 3.209164038118156E+005 1.00000000E+004 /E_2v7 600001 8.124472338304855E+002 1.00000000E+002 /Gc 600101 -1.966153794114023E-003 1.00000000E+000 /GcJ 601001 -1.824000000000000E-002 1.00000000E-037 /GcK 600012 -4.544370963823042E+002 1.00000000E+002 /Gc 600112 7.702678844814243E-004 1.00000000E+000 /GcJ 601012 1.119000000000000E-002 1.00000000E-037 /GcK 1 3.462791491102696E+005 1.00000000E+004 /Fermi 101 -3.092772444860267E-001 1.00000000E+000 /FermiJ 1001 -1.889371922030859E+001 1.00000000E+002 /FermiK 12 -2.013260058088254E+005 1.00000000E+004 /Fermi 112 2.278256431950951E-001 1.00000000E+000 /FermiJ 1012 1.126915800738060E+001 1.00000000E+002 /FermiK ! !------------------------------------------------------------------------------- ! After a further cleanup aiming to reduce unexpectedly large changes ! in A's and DK's relative to 35Cl triad ! ! RMS ERROR= 0.62596 0.62596 ! 37ClONO2: 0-4v9, 1-v72v9, 2-2v7 Fri Sep 12 11:16:30 2008 60 2486 11 0 0.0000E+000 1.0000E+002 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.171430086375132E+004 1.00000000E+000 /A 20000 2.701050434084104E+003 1.00000000E+001 /B 30000 2.223758702721789E+003 1.00000000E+001 /C 200 -5.118134650958136E-004 1.00000000E+000 /-DJ 1100 -3.702612334670719E-003 1.00000000E+000 /-DJK 2000 -5.373422252145394E-003 1.00000000E+000 /-DK 40100 -8.926699973255794E-005 1.00000000E+000 /d1 50000 -1.364814031808234E-005 1.00000000E+000 /d2 300 -1.248295422822922E-010 1.00000000E-037 /HJ 1200 -5.504283605932723E-009 1.00000000E-037 /HJK 2100 -1.488860474731619E-008 1.00000000E-037 /HKJ 3000 3.667038865642880E-008 1.00000000E-037 /HK 40200 -2.141661252459279E-011 1.00000000E-037 /h1 50100 -2.968936840723660E-012 1.00000000E-037 /h2 60000 4.567905314879395E-012 1.00000000E-037 /h3 0 -5.893890653308190E+005 1.00000000E+004 /E_4v9 10011 1.193625939651321E+004 1.00000000E+001 /A 20011 2.694652783539303E+003 1.00000000E+001 /B 30011 2.207847453666714E+003 1.00000000E+001 /C 211 -4.948969240942298E-004 1.00000000E+000 /-DJ 1111 -3.748680525648937E-003 1.00000000E+000 /-DJK 2011 -7.429241583104653E-003 1.00000000E+000 /-DK 40111 -9.055242865300073E-005 1.00000000E+000 /d1 50011 -1.547634661660875E-005 1.00000000E+000 /d2 311 -1.248295422822922E-010 1.00000000E-037 /HJ 1211 -5.504283605932723E-009 1.00000000E-037 /HJK 2111 -1.488860474731619E-008 1.00000000E-037 /HKJ 3011 3.667038865642880E-008 1.00000000E-037 /HK 40211 -2.141661252459279E-011 1.00000000E-037 /h1 50111 -2.968936840723660E-012 1.00000000E-037 /h2 60011 4.567905314879395E-012 1.00000000E-037 /h3 11 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.218112273543150E+004 1.00000000E+001 /A 20022 2.688989721212676E+003 1.00000000E+001 /B 30022 2.192520916883207E+003 1.00000000E+001 /C 222 -4.792937571023647E-004 1.00000000E+000 /-DJ 1122 -3.819643775710085E-003 1.00000000E+000 /-DJK 2022 -1.308651125462139E-002 1.00000000E+000 /-DK 40122 -9.071053202781757E-005 1.00000000E+000 /d1 50022 -1.875891090292030E-005 1.00000000E+000 /d2 322 -1.248295422822922E-010 1.00000000E-037 /HJ 1222 -5.504283605932723E-009 1.00000000E-037 /HJK 2122 -1.488860474731619E-008 1.00000000E-037 /HKJ 3022 3.667038865642880E-008 1.00000000E-037 /HK 40222 -2.141661252459279E-011 1.00000000E-037 /h1 50122 -2.968936840723660E-012 1.00000000E-037 /h2 60022 4.567905314879395E-012 1.00000000E-037 /h3 22 3.209164038118156E+005 1.00000000E+004 /E_2v7 600001 8.124472338304855E+002 1.00000000E+002 /Gc 600101 -1.966153794114023E-003 1.00000000E+000 /GcJ 601001 -1.824000000000000E-002 1.00000000E-037 /GcK 600012 -4.544370963823042E+002 1.00000000E+002 /Gc 600112 7.702678844814243E-004 1.00000000E+000 /GcJ 601012 1.119000000000000E-002 1.00000000E-037 /GcK 1 3.462791491102696E+005 1.00000000E+004 /Fermi 101 -3.092772444860267E-001 1.00000000E+000 /FermiJ 1001 -1.889371922030859E+001 1.00000000E+002 /FermiK 12 -2.013260058088254E+005 1.00000000E+004 /Fermi 112 2.278256431950951E-001 1.00000000E+000 /FermiJ 1012 1.126915800738060E+001 1.00000000E+002 /FermiK !------------------------------------------------------------------------------- ! After cleanup, no rejections ! ! RMS ERROR= 0.70308 0.70308 ! 37ClONO2: 0-4v9, 1-v72v9, 2-2v7 Wed Sep 10 23:22:20 2008 60 2479 11 0 0.0000E+000 1.0000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.171249014961226E+004 1.00000000E+001 /A 20000 2.700916470509414E+003 1.00000000E+001 /B 30000 2.223733523130128E+003 1.00000000E+001 /C 200 -5.134397881856602E-004 1.00000000E+000 /-DJ 1100 -3.692486768916507E-003 1.00000000E+000 /-DJK 2000 -4.401930634001800E-003 1.00000000E+000 /-DK 40100 -8.952068288442279E-005 1.00000000E+000 /d1 50000 -1.325582500233475E-005 1.00000000E+000 /d2 300 -1.248295422822922E-010 1.00000000E-037 /HJ 1200 -5.504283605932723E-009 1.00000000E-037 /HJK 2100 -1.488860474731619E-008 1.00000000E-037 /HKJ 3000 3.667038865642880E-008 1.00000000E-037 /HK 40200 -2.141661252459279E-011 1.00000000E-037 /h1 50100 -2.968936840723660E-012 1.00000000E-037 /h2 60000 4.567905314879395E-012 1.00000000E-037 /h3 0 -5.750939466635592E+005 1.00000000E+004 /E_4v9 10011 1.193741438116996E+004 1.00000000E+001 /A 20011 2.694764145647181E+003 1.00000000E+001 /B 30011 2.207884108238736E+003 1.00000000E+001 /C 211 -4.934574058504628E-004 1.00000000E+000 /-DJ 1111 -3.759057564757872E-003 1.00000000E+000 /-DJK 2011 -8.207789961933235E-003 1.00000000E+000 /-DK 40111 -9.038741054472890E-005 1.00000000E+000 /d1 50011 -1.566625993171427E-005 1.00000000E+000 /d2 311 -1.248295422822922E-010 1.00000000E-037 /HJ 1211 -5.504283605932723E-009 1.00000000E-037 /HJK 2111 -1.488860474731619E-008 1.00000000E-037 /HKJ 3011 3.667038865642880E-008 1.00000000E-037 /HK 40211 -2.141661252459279E-011 1.00000000E-037 /h1 50111 -2.968936840723660E-012 1.00000000E-037 /h2 60011 4.567905314879395E-012 1.00000000E-037 /h3 11 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.218177699321473E+004 1.00000000E+001 /A 20022 2.689012124826958E+003 1.00000000E+001 /B 30022 2.192509502285338E+003 1.00000000E+001 /C 222 -4.790802915839224E-004 1.00000000E+000 /-DJ 1122 -3.817855668965026E-003 1.00000000E+000 /-DJK 2022 -1.352646573408260E-002 1.00000000E+000 /-DK 40122 -9.061320464991017E-005 1.00000000E+000 /d1 50022 -1.900002436868379E-005 1.00000000E+000 /d2 322 -1.248295422822922E-010 1.00000000E-037 /HJ 1222 -5.504283605932723E-009 1.00000000E-037 /HJK 2122 -1.488860474731619E-008 1.00000000E-037 /HKJ 3022 3.667038865642880E-008 1.00000000E-037 /HK 40222 -2.141661252459279E-011 1.00000000E-037 /h1 50122 -2.968936840723660E-012 1.00000000E-037 /h2 60022 4.567905314879395E-012 1.00000000E-037 /h3 22 3.247228184900399E+005 1.00000000E+004 /E_2v7 600001 8.052715920539334E+002 1.00000000E+002 /Gc 600101 -1.957862621875252E-003 1.00000000E+000 /GcJ 601001 -1.824000000000000E-002 1.00000000E-037 /GcK 600012 -4.555765078432390E+002 1.00000000E+002 /Gc 600112 7.884990497498919E-004 1.00000000E+000 /GcJ 601012 1.119000000000000E-002 1.00000000E-037 /GcK 1 3.510775039261230E+005 1.00000000E+004 /Fermi 101 -4.767825587277604E-001 1.00000000E+000 /FermiJ 1001 -1.752248564229843E+001 1.00000000E+002 /FermiK 12 -2.027831495406400E+005 1.00000000E+004 /Fermi 112 2.672826050734989E-001 1.00000000E+000 /FermiJ 1012 1.102554889949420E+001 1.00000000E+002 /FermiK ! !------------------------------------------------------------------------------- ! As below but all 90. etc errors eliminated ! ! 16 lines rejected at 4sigma exclusion ! RMS ERROR= 0.73811 0.73811 ! 37ClONO2: 0-4v9, 1-v72v9, 2-2v7 Mon Apr 21 19:34:49 2008 66 2495 11 0 0.0000E+000 4.0000E+000 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.171214511814156E+004 1.00000000E+001 /A 20000 2.700899499412607E+003 1.00000000E+001 /B 30000 2.223710263279693E+003 1.00000000E+001 /C 200 -5.132939108173841E-004 1.00000000E+000 /-DJ 1100 -3.692881887660721E-003 1.00000000E+000 /-DJK 2000 -4.150248908290012E-003 1.00000000E+000 /-DK 40100 -8.962884438326873E-005 1.00000000E+000 /d1 50000 -1.326886213244216E-005 1.00000000E+000 /d2 300 -1.248295422822922E-010 1.00000000E-037 /HJ 1200 -5.504283605932723E-009 1.00000000E-037 /HJK 2100 -1.488860474731619E-008 1.00000000E-037 /HKJ 3000 3.667038865642880E-008 1.00000000E-037 /HK 40200 -2.141661252459279E-011 1.00000000E-037 /h1 50100 -2.968936840723660E-012 1.00000000E-037 /h2 60000 4.567905314879395E-012 1.00000000E-037 /h3 0 -5.735271381789772E+005 1.00000000E+004 /E_4v9 10011 1.193774913913989E+004 1.00000000E+001 /A 20011 2.694783236451222E+003 1.00000000E+001 /B 30011 2.207910888481601E+003 1.00000000E+001 /C 211 -4.937800386603792E-004 1.00000000E+000 /-DJ 1111 -3.759678577025315E-003 1.00000000E+000 /-DJK 2011 -8.704327892370358E-003 1.00000000E+000 /-DK 40111 -9.033549858752021E-005 1.00000000E+000 /d1 50011 -1.554938653257500E-005 1.00000000E+000 /d2 311 -1.248295422822922E-010 1.00000000E-037 /HJ 1211 -5.504283605932723E-009 1.00000000E-037 /HJK 2111 -1.488860474731619E-008 1.00000000E-037 /HKJ 3011 3.667038865642880E-008 1.00000000E-037 /HK 40211 -2.141661252459279E-011 1.00000000E-037 /h1 50111 -2.968936840723660E-012 1.00000000E-037 /h2 60011 4.567905314879395E-012 1.00000000E-037 /h3 11 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.218181331639890E+004 1.00000000E+001 /A 20022 2.689010400345452E+003 1.00000000E+001 /B 30022 2.192505722192263E+003 1.00000000E+001 /C 222 -4.788786046619382E-004 1.00000000E+000 /-DJ 1122 -3.816670867671511E-003 1.00000000E+000 /-DJK 2022 -1.357128393565181E-002 1.00000000E+000 /-DK 40122 -9.056585301285821E-005 1.00000000E+000 /d1 50022 -1.911339473782785E-005 1.00000000E+000 /d2 322 -1.248295422822922E-010 1.00000000E-037 /HJ 1222 -5.504283605932723E-009 1.00000000E-037 /HJK 2122 -1.488860474731619E-008 1.00000000E-037 /HKJ 3022 3.667038865642880E-008 1.00000000E-037 /HK 40222 -2.141661252459279E-011 1.00000000E-037 /h1 50122 -2.968936840723660E-012 1.00000000E-037 /h2 60022 4.567905314879395E-012 1.00000000E-037 /h3 22 3.254163592438801E+005 1.00000000E+004 /E_2v7 600001 7.979444472902098E+002 1.00000000E+002 /Gc 600101 -1.640000000000000E-003 1.00000000E-037 /GcJ 601001 -1.890000000000000E-002 1.00000000E-037 /GcK 600012 -4.565473461290285E+002 1.00000000E+002 /Gc 600112 8.675048092292044E-004 1.00000000E-037 /GcJ 601012 1.108254599682265E-002 1.00000000E-037 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.516687255058294E+005 1.00000000E+004 /Fermi 101 -4.954843373765606E-001 1.00000000E+000 /FermiJ 1001 -1.745392139663041E+001 1.00000000E+002 /FermiK 12 -2.028954973653921E+005 1.00000000E+004 /Fermi 112 2.689402356619371E-001 1.00000000E+000 /FermiJ 1012 1.111612874041763E+001 1.00000000E+002 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! On addition of more lines by EBJ, and correction of one entry ! ! RMS ERROR= 0.82527 0.82527 ! 37ClONO2: 0-4v9, 1-v72v9, 2-2v7 Mon Apr 21 15:17:35 2008 66 2495 11 0 0.0000E+000 2.0000E+002 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.171036626325709E+004 1.00000000E+001 /A 20000 2.700799916767383E+003 1.00000000E+001 /B 30000 2.223723324162455E+003 1.00000000E+001 /C 200 -5.143516565217359E-004 1.00000000E+000 /-DJ 1100 -3.669705589921880E-003 1.00000000E+000 /-DJK 2000 -3.088662308507572E-003 1.00000000E+000 /-DK 40100 -8.992919658452059E-005 1.00000000E+000 /d1 50000 -1.287446397616643E-005 1.00000000E+000 /d2 300 -1.248295422822922E-010 1.00000000E-037 /HJ 1200 -5.504283605932723E-009 1.00000000E-037 /HJK 2100 -1.488860474731619E-008 1.00000000E-037 /HKJ 3000 3.667038865642880E-008 1.00000000E-037 /HK 40200 -2.141661252459279E-011 1.00000000E-037 /h1 50100 -2.968936840723660E-012 1.00000000E-037 /h2 60000 4.567905314879395E-012 1.00000000E-037 /h3 0 -5.704009546870601E+005 1.00000000E+004 /E_4v9 10011 1.193922544789666E+004 1.00000000E+001 /A 20011 2.694864998288223E+003 1.00000000E+001 /B 30011 2.207897893751488E+003 1.00000000E+001 /C 211 -4.927441261794967E-004 1.00000000E+000 /-DJ 1111 -3.793220029550833E-003 1.00000000E+000 /-DJK 2011 -9.226532891657509E-003 1.00000000E+000 /-DK 40111 -8.995945346401820E-005 1.00000000E+000 /d1 50011 -1.587228538208291E-005 1.00000000E+000 /d2 311 -1.248295422822922E-010 1.00000000E-037 /HJ 1211 -5.504283605932723E-009 1.00000000E-037 /HJK 2111 -1.488860474731619E-008 1.00000000E-037 /HKJ 3011 3.667038865642880E-008 1.00000000E-037 /HK 40211 -2.141661252459279E-011 1.00000000E-037 /h1 50111 -2.968936840723660E-012 1.00000000E-037 /h2 60011 4.567905314879395E-012 1.00000000E-037 /h3 11 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.218210911867176E+004 1.00000000E+001 /A 20022 2.689026463287015E+003 1.00000000E+001 /B 30022 2.192505930348179E+003 1.00000000E+001 /C 222 -4.788331963249624E-004 1.00000000E+000 /-DJ 1122 -3.805434872094708E-003 1.00000000E+000 /-DJK 2022 -1.401560211080815E-002 1.00000000E+000 /-DK 40122 -9.057077218530136E-005 1.00000000E+000 /d1 50022 -1.915807393321025E-005 1.00000000E+000 /d2 322 -1.248295422822922E-010 1.00000000E-037 /HJ 1222 -5.504283605932723E-009 1.00000000E-037 /HJK 2122 -1.488860474731619E-008 1.00000000E-037 /HKJ 3022 3.667038865642880E-008 1.00000000E-037 /HK 40222 -2.141661252459279E-011 1.00000000E-037 /h1 50122 -2.968936840723660E-012 1.00000000E-037 /h2 60022 4.567905314879395E-012 1.00000000E-037 /h3 22 3.256501838577412E+005 1.00000000E+004 /E_2v7 600001 8.234798933081052E+002 1.00000000E+002 /Gc 600101 -1.640000000000000E-003 1.00000000E-037 /GcJ 601001 -1.890000000000000E-002 1.00000000E-037 /GcK 600012 -4.540738427529718E+002 1.00000000E+002 /Gc 600112 8.675048092292044E-004 1.00000000E-037 /GcJ 601012 1.108254599682265E-002 1.00000000E-037 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.534740148322818E+005 1.00000000E+004 /Fermi 101 -5.864174461753242E-001 1.00000000E+000 /FermiJ 1001 -1.798660901085018E+001 1.00000000E+002 /FermiK 12 -2.035649486008195E+005 1.00000000E+004 /Fermi 112 3.003649697522122E-001 1.00000000E+000 /FermiJ 1012 1.074217156350625E+001 1.00000000E+002 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! With the three DK's (11 and 22 pushed apart by 1+ MHz relative to prediction) ! ! RMS ERROR= 0.63229 0.63229 ! 37ClONO2: 0-4v9, 1-v72v9, 2-2v7 Wed Apr 02 10:16:20 2008 66 1844 6 0 0.0000E+000 2.0000E+002 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.171411166339113E+004 1.00000000E+001 /A 20000 2.701035348585072E+003 1.00000000E+001 /B 30000 2.223712529848105E+003 1.00000000E+001 /C 200 -5.116072632774274E-004 1.00000000E+000 /-DJ 1100 -3.728923895945715E-003 1.00000000E+000 /-DJK 2000 -5.104457782817653E-003 1.00000000E+000 /-DK 40100 -8.936959416225965E-005 1.00000000E+000 /d1 50000 -1.362641326477092E-005 1.00000000E+000 /d2 300 -1.248295422822922E-010 1.00000000E-037 /HJ 1200 -5.504283605932723E-009 1.00000000E-037 /HJK 2100 -1.488860474731619E-008 1.00000000E-037 /HKJ 3000 3.667038865642880E-008 1.00000000E-037 /HK 40200 -2.141661252459279E-011 1.00000000E-037 /h1 50100 -2.968936840723660E-012 1.00000000E-037 /h2 60000 4.567905314879395E-012 1.00000000E-037 /h3 0 -5.786707196464693E+005 1.00000000E+004 /E_4v9 10011 1.193613537634883E+004 1.00000000E+001 /A 20011 2.694670733982760E+003 1.00000000E+001 /B 30011 2.207911282984717E+003 1.00000000E+001 /C 211 -4.953518667179243E-004 1.00000000E+000 /-DJ 1111 -3.732919571838012E-003 1.00000000E+000 /-DJK 2011 -7.879388696466131E-003 1.00000000E+000 /-DK 40111 -9.075070905071373E-005 1.00000000E+000 /d1 50011 -1.549845241769458E-005 1.00000000E+000 /d2 311 -1.248295422822922E-010 1.00000000E-037 /HJ 1211 -5.504283605932723E-009 1.00000000E-037 /HJK 2111 -1.488860474731619E-008 1.00000000E-037 /HKJ 3011 3.667038865642880E-008 1.00000000E-037 /HK 40211 -2.141661252459279E-011 1.00000000E-037 /h1 50111 -2.968936840723660E-012 1.00000000E-037 /h2 60011 4.567905314879395E-012 1.00000000E-037 /h3 11 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.218142112250546E+004 1.00000000E+001 /A 20022 2.688989561702720E+003 1.00000000E+001 /B 30022 2.192503106465151E+003 1.00000000E+001 /C 222 -4.790805857640079E-004 1.00000000E+000 /-DJ 1122 -3.817857696200514E-003 1.00000000E+000 /-DJK 2022 -1.273433796405580E-002 1.00000000E+000 /-DK 40122 -9.051793627176624E-005 1.00000000E+000 /d1 50022 -1.883974396685044E-005 1.00000000E+000 /d2 322 -1.248295422822922E-010 1.00000000E-037 /HJ 1222 -5.504283605932723E-009 1.00000000E-037 /HJK 2122 -1.488860474731619E-008 1.00000000E-037 /HKJ 3022 3.667038865642880E-008 1.00000000E-037 /HK 40222 -2.141661252459279E-011 1.00000000E-037 /h1 50122 -2.968936840723660E-012 1.00000000E-037 /h2 60022 4.567905314879395E-012 1.00000000E-037 /h3 22 3.244740128751289E+005 1.00000000E+004 /E_2v7 600001 7.712849538826415E+002 1.00000000E+002 /Gc 600101 -1.640000000000000E-003 1.00000000E-037 /GcJ 601001 -1.890000000000000E-002 1.00000000E-037 /GcK 600012 -4.588274869696691E+002 1.00000000E+002 /Gc 600112 8.675048092292044E-004 1.00000000E-037 /GcJ 601012 1.108254599682265E-002 1.00000000E-037 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.489574562574417E+005 1.00000000E+004 /Fermi 101 -3.650607857762188E-001 1.00000000E+000 /FermiJ 1001 -1.720523612684720E+001 1.00000000E+002 /FermiK 12 -2.020017832215204E+005 1.00000000E+004 /Fermi 112 2.291121551197150E-001 1.00000000E+000 /FermiJ 1012 1.151099932521093E+001 1.00000000E+002 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! Economic: Dk's and cd's on G's still not fitted ! ! RMS ERROR= 0.67734 0.67734 ! 37ClONO2: 0-4v9, 1-v72v9, 2-2v7 Tue Apr 01 21:00:21 2008 66 1819 6 0 0.0000E+000 2.0000E+002 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.171297027190084E+004 1.00000000E+001 /A 20000 2.701040161952926E+003 1.00000000E+001 /B 30000 2.223716289247496E+003 1.00000000E+001 /C 200 -5.116281472571196E-004 1.00000000E+000 /-DJ 1100 -3.738767197872135E-003 1.00000000E+000 /-DJK 2000 -4.066000000000000E-003 1.00000000E-037 /-DK 40100 -8.919258157758677E-005 1.00000000E+000 /d1 50000 -1.340797734449376E-005 1.00000000E+000 /d2 300 -1.248295422822922E-010 1.00000000E-037 /HJ 1200 -5.504283605932723E-009 1.00000000E-037 /HJK 2100 -1.488860474731619E-008 1.00000000E-037 /HKJ 3000 3.667038865642880E-008 1.00000000E-037 /HK 40200 -2.141661252459279E-011 1.00000000E-037 /h1 50100 -2.968936840723660E-012 1.00000000E-037 /h2 60000 4.567905314879395E-012 1.00000000E-037 /h3 0 -5.787949534057318E+005 1.00000000E+004 /E_4v9 10011 1.193736143546691E+004 1.00000000E+001 /A 20011 2.694660457782199E+003 1.00000000E+001 /B 30011 2.207905974838304E+003 1.00000000E+001 /C 211 -4.954000766670871E-004 1.00000000E+000 /-DJ 1111 -3.760708536152835E-003 1.00000000E+000 /-DJK 2011 -8.776900000000002E-003 1.00000000E-037 /-DK 40111 -9.133486228583397E-005 1.00000000E+000 /d1 50011 -1.610613128015542E-005 1.00000000E+000 /d2 311 -1.248295422822922E-010 1.00000000E-037 /HJ 1211 -5.504283605932723E-009 1.00000000E-037 /HJK 2111 -1.488860474731619E-008 1.00000000E-037 /HKJ 3011 3.667038865642880E-008 1.00000000E-037 /HK 40211 -2.141661252459279E-011 1.00000000E-037 /h1 50111 -2.968936840723660E-012 1.00000000E-037 /h2 60011 4.567905314879395E-012 1.00000000E-037 /h3 11 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.218117580101192E+004 1.00000000E+001 /A 20022 2.688994821554681E+003 1.00000000E+001 /B 30022 2.192505751057295E+003 1.00000000E+001 /C 222 -4.790871528481152E-004 1.00000000E+000 /-DJ 1122 -3.816028990132999E-003 1.00000000E+000 /-DJK 2022 -1.076000000000000E-002 1.00000000E-037 /-DK 40122 -9.020494807014029E-005 1.00000000E+000 /d1 50022 -1.852394288618472E-005 1.00000000E+000 /d2 322 -1.248295422822922E-010 1.00000000E-037 /HJ 1222 -5.504283605932723E-009 1.00000000E-037 /HJK 2122 -1.488860474731619E-008 1.00000000E-037 /HKJ 3022 3.667038865642880E-008 1.00000000E-037 /HK 40222 -2.141661252459279E-011 1.00000000E-037 /h1 50122 -2.968936840723660E-012 1.00000000E-037 /h2 60022 4.567905314879395E-012 1.00000000E-037 /h3 22 3.242795876985354E+005 1.00000000E+004 /E_2v7 600001 7.709573641075980E+002 1.00000000E+002 /Gc 600101 -1.640000000000000E-003 1.00000000E-037 /GcJ 601001 -1.890000000000000E-002 1.00000000E-037 /GcK 600012 -4.589247126734737E+002 1.00000000E+002 /Gc 600112 8.675048092292044E-004 1.00000000E-037 /GcJ 601012 1.108254599682265E-002 1.00000000E-037 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.489802978914155E+005 1.00000000E+004 /Fermi 101 -3.613236978129564E-001 1.00000000E+000 /FermiJ 1001 -1.803919322030313E+001 1.00000000E+002 /FermiK 12 -2.020471091831550E+005 1.00000000E+004 /Fermi 112 2.341356738601709E-001 1.00000000E+000 /FermiJ 1012 1.150781543536138E+001 1.00000000E+002 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! As below but only major constants and four quartics ! ! RMS ERROR= 0.75089 0.75002 ! 37ClONO2: 0-4v9, 1-v72v9, 2-2v7 Tue Apr 01 18:24:54 2008 66 1537 7 0 2.9314E-003 2.0000E+002 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.171070475208213E+004 1.00000000E+001 /A 20000 2.701044054174950E+003 1.00000000E+001 /B 30000 2.223683441453691E+003 1.00000000E+001 /C 200 -5.123387403317505E-004 1.00000000E+000 /-DJ 1100 -3.756078130944317E-003 1.00000000E+000 /-DJK 2000 -4.066000000000000E-003 1.00000000E-037 /-DK 40100 -8.868883932871566E-005 1.00000000E+000 /d1 50000 -1.351098525160610E-005 1.00000000E+000 /d2 300 -1.248295422822922E-010 1.00000000E-037 /HJ 1200 -5.504283605932723E-009 1.00000000E-037 /HJK 2100 -1.488860474731619E-008 1.00000000E-037 /HKJ 3000 3.667038865642880E-008 1.00000000E-037 /HK 40200 -2.141661252459279E-011 1.00000000E-037 /h1 50100 -2.968936840723660E-012 1.00000000E-037 /h2 60000 4.567905314879395E-012 1.00000000E-037 /h3 0 -5.906577410819683E+005 1.00000000E+004 /E_4v9 10011 1.193969301106419E+004 1.00000000E+001 /A 20011 2.694662299919236E+003 1.00000000E+001 /B 30011 2.207919949418745E+003 1.00000000E+001 /C 211 -4.939192577881613E-004 1.00000000E+000 /-DJ 1111 -3.711329093553859E-003 1.00000000E+000 /-DJK 2011 -8.776900000000002E-003 1.00000000E-037 /-DK 40111 -9.150586979492646E-005 1.00000000E+000 /d1 50011 -1.630637328611389E-005 1.00000000E+000 /d2 311 -1.248295422822922E-010 1.00000000E-037 /HJ 1211 -5.504283605932723E-009 1.00000000E-037 /HJK 2111 -1.488860474731619E-008 1.00000000E-037 /HKJ 3011 3.667038865642880E-008 1.00000000E-037 /HK 40211 -2.141661252459279E-011 1.00000000E-037 /h1 50111 -2.968936840723660E-012 1.00000000E-037 /h2 60011 4.567905314879395E-012 1.00000000E-037 /h3 11 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.218112227585041E+004 1.00000000E+001 /A 20022 2.688988422620479E+003 1.00000000E+001 /B 30022 2.192524588550482E+003 1.00000000E+001 /C 222 -4.797822839518504E-004 1.00000000E+000 /-DJ 1122 -3.856012558765579E-003 1.00000000E+000 /-DJK 2022 -1.076000000000000E-002 1.00000000E-037 /-DK 40122 -9.046556070530167E-005 1.00000000E+000 /d1 50022 -1.824414135030299E-005 1.00000000E+000 /d2 322 -1.248295422822922E-010 1.00000000E-037 /HJ 1222 -5.504283605932723E-009 1.00000000E-037 /HJK 2122 -1.488860474731619E-008 1.00000000E-037 /HKJ 3022 3.667038865642880E-008 1.00000000E-037 /HK 40222 -2.141661252459279E-011 1.00000000E-037 /h1 50122 -2.968936840723660E-012 1.00000000E-037 /h2 60022 4.567905314879395E-012 1.00000000E-037 /h3 22 3.200428089562644E+005 1.00000000E+004 /E_2v7 600001 7.960438626918572E+002 1.00000000E+002 /Gc 600101 -1.640000000000000E-003 1.00000000E-037 /GcJ 601001 -1.890000000000000E-002 1.00000000E-037 /GcK 600012 -4.567145075446586E+002 1.00000000E+002 /Gc 600112 8.675048092292044E-004 1.00000000E-037 /GcJ 601012 1.108254599682265E-002 1.00000000E-037 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.439857443310979E+005 1.00000000E+004 /Fermi 101 -3.000000000000000E-001 1.00000000E-037 /FermiJ 1001 -2.240000000000000E+001 1.00000000E-037 /FermiK 12 -2.009518626855072E+005 1.00000000E+004 /Fermi 112 2.196000000000000E-001 1.00000000E-037 /FermiJ 1012 1.207000000000000E+001 1.00000000E-037 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! All floated and dud 33988.16936 line blocked ! ! RMS ERROR= 0.64391 0.64214 ! 37ClONO2: 0-4v9, 1-v72v9, 2-2v7 Tue Apr 01 18:19:46 2008 66 1537 7 0 0.0000E+000 2.0000E+002 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.171627096416923E+004 1.00000000E+001 /A 20000 2.701016240046069E+003 1.00000000E+001 /B 30000 2.223599043019442E+003 1.00000000E+001 /C 200 -5.117750329920738E-004 1.00000000E+000 /-DJ 1100 -3.718438094049776E-003 1.00000000E+000 /-DJK 2000 -5.106259955563447E-003 1.00000000E+000 /-DK 40100 -8.942826424435400E-005 1.00000000E+000 /d1 50000 -1.364738068505566E-005 1.00000000E+000 /d2 300 -1.248295422822922E-010 1.00000000E-037 /HJ 1200 -5.504283605932723E-009 1.00000000E-037 /HJK 2100 -1.488860474731619E-008 1.00000000E-037 /HKJ 3000 3.667038865642880E-008 1.00000000E-037 /HK 40200 -2.141661252459279E-011 1.00000000E-037 /h1 50100 -2.968936840723660E-012 1.00000000E-037 /h2 60000 4.567905314879395E-012 1.00000000E-037 /h3 0 -5.969107228395209E+005 1.00000000E+004 /E_4v9 10011 1.193591019522557E+004 1.00000000E+001 /A 20011 2.694698262595428E+003 1.00000000E+001 /B 30011 2.207967772495371E+003 1.00000000E+001 /C 211 -4.949533647231281E-004 1.00000000E+000 /-DJ 1111 -3.686530122802390E-003 1.00000000E+000 /-DJK 2011 -1.086309432447370E-002 1.00000000E+000 /-DK 40111 -9.056140517239061E-005 1.00000000E+000 /d1 50011 -1.539129946660491E-005 1.00000000E+000 /d2 311 -1.248295422822922E-010 1.00000000E-037 /HJ 1211 -5.504283605932723E-009 1.00000000E-037 /HJK 2111 -1.488860474731619E-008 1.00000000E-037 /HKJ 3011 3.667038865642880E-008 1.00000000E-037 /HK 40211 -2.141661252459279E-011 1.00000000E-037 /h1 50111 -2.968936840723660E-012 1.00000000E-037 /h2 60011 4.567905314879395E-012 1.00000000E-037 /h3 11 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.217949250564626E+004 1.00000000E+001 /A 20022 2.688978551058107E+003 1.00000000E+001 /B 30022 2.192560015737666E+003 1.00000000E+001 /C 222 -4.794238827892345E-004 1.00000000E+000 /-DJ 1122 -3.862532039500054E-003 1.00000000E+000 /-DJK 2022 -9.805374688684058E-003 1.00000000E+000 /-DK 40122 -9.067044020386923E-005 1.00000000E+000 /d1 50022 -1.889182084168922E-005 1.00000000E+000 /d2 322 -1.248295422822922E-010 1.00000000E-037 /HJ 1222 -5.504283605932723E-009 1.00000000E-037 /HJK 2122 -1.488860474731619E-008 1.00000000E-037 /HKJ 3022 3.667038865642880E-008 1.00000000E-037 /HK 40222 -2.141661252459279E-011 1.00000000E-037 /h1 50122 -2.968936840723660E-012 1.00000000E-037 /h2 60022 4.567905314879395E-012 1.00000000E-037 /h3 22 3.201713742761432E+005 1.00000000E+004 /E_2v7 600001 7.981759921990241E+002 1.00000000E+002 /Gc 600101 -5.717339107363415E-004 1.00000000E+000 /GcJ 601001 -5.909070729275169E-002 1.00000000E+000 /GcK 600012 -4.728233468279535E+002 1.00000000E+002 /Gc 600112 -1.289326565741632E-004 1.00000000E+000 /GcJ 601012 7.904235074050729E-002 1.00000000E+000 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.397062118544871E+005 1.00000000E+004 /Fermi 101 -2.861366209707336E-001 1.00000000E+000 /FermiJ 1001 -1.921946575406225E+001 1.00000000E+000 /FermiK 12 -1.992920154063242E+005 1.00000000E+004 /Fermi 112 1.835432848449752E-001 1.00000000E+000 /FermiJ 1012 1.245257885634981E+001 1.00000000E+000 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! Slightly different from the solution below ! ! RMS ERROR= 0.86691 0.86647 ! 37ClONO2: 0-4v9, 1-v72v9, 2-2v7 Tue Apr 01 18:05:59 2008 66 1537 1 0 0.0000E+000 2.0000E+002 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.171096176637847E+004 1.00000000E+001 /A 20000 2.701036802586115E+003 1.00000000E+001 /B 30000 2.223692504397412E+003 1.00000000E+001 /C 200 -5.125996103145270E-004 1.00000000E+000 /-DJ 1100 -3.706334010782925E-003 1.00000000E+000 /-DJK 2000 -4.066000000000000E-003 1.00000000E-037 /-DK 40100 -8.877129951148165E-005 1.00000000E+000 /d1 50000 -1.337476704799660E-005 1.00000000E+000 /d2 300 -1.248295422822922E-010 1.00000000E-037 /HJ 1200 -5.504283605932723E-009 1.00000000E-037 /HJK 2100 -1.488860474731619E-008 1.00000000E-037 /HKJ 3000 3.667038865642880E-008 1.00000000E-037 /HK 40200 -2.141661252459279E-011 1.00000000E-037 /h1 50100 -2.968936840723660E-012 1.00000000E-037 /h2 60000 4.567905314879395E-012 1.00000000E-037 /h3 0 -5.916564715981885E+005 1.00000000E+004 /E_4v9 10011 1.193919688948668E+004 1.00000000E+001 /A 20011 2.694676379723086E+003 1.00000000E+001 /B 30011 2.207920733334740E+003 1.00000000E+001 /C 211 -4.925748068282959E-004 1.00000000E+000 /-DJ 1111 -3.890738114734994E-003 1.00000000E+000 /-DJK 2011 -8.776900000000002E-003 1.00000000E-037 /-DK 40111 -9.137268913458293E-005 1.00000000E+000 /d1 50011 -1.679714918764887E-005 1.00000000E+000 /d2 311 -1.248295422822922E-010 1.00000000E-037 /HJ 1211 -5.504283605932723E-009 1.00000000E-037 /HJK 2111 -1.488860474731619E-008 1.00000000E-037 /HKJ 3011 3.667038865642880E-008 1.00000000E-037 /HK 40211 -2.141661252459279E-011 1.00000000E-037 /h1 50111 -2.968936840723660E-012 1.00000000E-037 /h2 60011 4.567905314879395E-012 1.00000000E-037 /h3 11 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.218139083297626E+004 1.00000000E+001 /A 20022 2.688982489234596E+003 1.00000000E+001 /B 30022 2.192514726778866E+003 1.00000000E+001 /C 222 -4.804199583352518E-004 1.00000000E+000 /-DJ 1122 -3.780333159846046E-003 1.00000000E+000 /-DJK 2022 -1.076000000000000E-002 1.00000000E-037 /-DK 40122 -9.043258234108729E-005 1.00000000E+000 /d1 50022 -1.804450190918694E-005 1.00000000E+000 /d2 322 -1.248295422822922E-010 1.00000000E-037 /HJ 1222 -5.504283605932723E-009 1.00000000E-037 /HJK 2122 -1.488860474731619E-008 1.00000000E-037 /HKJ 3022 3.667038865642880E-008 1.00000000E-037 /HK 40222 -2.141661252459279E-011 1.00000000E-037 /h1 50122 -2.968936840723660E-012 1.00000000E-037 /h2 60022 4.567905314879395E-012 1.00000000E-037 /h3 22 3.196882197472889E+005 1.00000000E+004 /E_2v7 600001 8.043515326282393E+002 1.00000000E+002 /Gc 600101 -1.640000000000000E-003 1.00000000E-037 /GcJ 601001 -1.890000000000000E-002 1.00000000E-037 /GcK 600012 -4.572279177994778E+002 1.00000000E+002 /Gc 600112 8.675048092292044E-004 1.00000000E-037 /GcJ 601012 1.108254599682265E-002 1.00000000E-037 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.436203700670174E+005 1.00000000E+004 /Fermi 101 -3.000000000000000E-001 1.00000000E-037 /FermiJ 1001 -2.240000000000000E+001 1.00000000E-037 /FermiK 12 -2.013086373814029E+005 1.00000000E+004 /Fermi 112 2.196000000000000E-001 1.00000000E-037 /FermiJ 1012 1.207000000000000E+001 1.00000000E-037 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! With four out of five quartics ! ! RMS ERROR= 0.85396 0.85392 ! 37ClONO2: 0-4v9, 1-v72v9, 2-2v7 Tue Apr 01 15:41:59 2008 66 1378 5 0 1.5976E-002 2.0000E+002 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.171090552203239E+004 1.00000000E+000 /A 20000 2.701038505223184E+003 1.00000000E+000 /B 30000 2.223701268760437E+003 1.00000000E+000 /C 200 -5.124917563751819E-004 1.00000000E+000 /-DJ 1100 -3.713795427077206E-003 1.00000000E+000 /-DJK 2000 -4.066000000000000E-003 1.00000000E-037 /-DK 40100 -8.892844169860137E-005 1.00000000E+000 /d1 50000 -1.343645403595663E-005 1.00000000E+000 /d2 300 -1.248295422822922E-010 1.00000000E-037 /HJ 1200 -5.504283605932723E-009 1.00000000E-037 /HJK 2100 -1.488860474731619E-008 1.00000000E-037 /HKJ 3000 3.667038865642880E-008 1.00000000E-037 /HK 40200 -2.141661252459279E-011 1.00000000E-037 /h1 50100 -2.968936840723660E-012 1.00000000E-037 /h2 60000 4.567905314879395E-012 1.00000000E-037 /h3 0 -5.915825066008203E+005 1.00000000E+004 /E_4v9 10011 1.193922516764423E+004 1.00000000E+000 /A 20011 2.694675352942866E+003 1.00000000E+000 /B 30011 2.207913705030189E+003 1.00000000E+000 /C 211 -4.927874652780477E-004 1.00000000E+000 /-DJ 1111 -3.866633741498015E-003 1.00000000E+000 /-DJK 2011 -8.776900000000002E-003 1.00000000E-037 /-DK 40111 -9.104903075181947E-005 1.00000000E+000 /d1 50011 -1.647684342159870E-005 1.00000000E+000 /d2 311 -1.248295422822922E-010 1.00000000E-037 /HJ 1211 -5.504283605932723E-009 1.00000000E-037 /HJK 2111 -1.488860474731619E-008 1.00000000E-037 /HKJ 3011 3.667038865642880E-008 1.00000000E-037 /HK 40211 -2.141661252459279E-011 1.00000000E-037 /h1 50111 -2.968936840723660E-012 1.00000000E-037 /h2 60011 4.567905314879395E-012 1.00000000E-037 /h3 11 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.218140181297553E+004 1.00000000E+000 /A 20022 2.688982115351676E+003 1.00000000E+000 /B 30022 2.192513079144465E+003 1.00000000E+000 /C 222 -4.805173494665012E-004 1.00000000E+000 /-DJ 1122 -3.787774426069094E-003 1.00000000E+000 /-DJK 2022 -1.076000000000000E-002 1.00000000E-037 /-DK 40122 -9.068118824001583E-005 1.00000000E+000 /d1 50022 -1.828324140654312E-005 1.00000000E+000 /d2 322 -1.248295422822922E-010 1.00000000E-037 /HJ 1222 -5.504283605932723E-009 1.00000000E-037 /HJK 2122 -1.488860474731619E-008 1.00000000E-037 /HKJ 3022 3.667038865642880E-008 1.00000000E-037 /HK 40222 -2.141661252459279E-011 1.00000000E-037 /h1 50122 -2.968936840723660E-012 1.00000000E-037 /h2 60022 4.567905314879395E-012 1.00000000E-037 /h3 22 3.197715173236550E+005 1.00000000E+004 /E_2v7 600001 8.064262357476911E+002 1.00000000E+002 /Gc 600101 -1.640000000000000E-003 1.00000000E-037 /GcJ 601001 -1.890000000000000E-002 1.00000000E-037 /GcK 600012 -4.569972668536435E+002 1.00000000E+002 /Gc 600112 8.675048092292044E-004 1.00000000E-037 /GcJ 601012 1.108254599682265E-002 1.00000000E-037 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.438417129898319E+005 1.00000000E+004 /Fermi 101 -3.000000000000000E-001 1.00000000E-037 /FermiJ 1001 -2.240000000000000E+001 1.00000000E-037 /FermiK 12 -2.013564043991291E+005 1.00000000E+004 /Fermi 112 2.196000000000000E-001 1.00000000E-037 /FermiJ 1012 1.207000000000000E+001 1.00000000E-037 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! With use also of G's ! ! RMS ERROR= 1.08756 1.08739 ! 37ClONO2: 0-4v9, 1-v72v9, 2-2v7 Tue Apr 01 13:47:46 2008 66 1245 5 0 2.2160E-003 2.0000E+002 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.171216854273890E+004 1.00000000E+000 /A 20000 2.701009121103953E+003 1.00000000E+000 /B 30000 2.223771920424642E+003 1.00000000E+000 /C 200 -5.114900000000003E-004 1.00000000E-037 /-DJ 1100 -3.698000000000000E-003 1.00000000E-037 /-DJK 2000 -4.066000000000000E-003 1.00000000E-037 /-DK 40100 -8.975000000000004E-005 1.00000000E-037 /d1 50000 -1.324000000000000E-005 1.00000000E-037 /d2 300 -1.248295422822922E-010 1.00000000E-037 /HJ 1200 -5.504283605932723E-009 1.00000000E-037 /HJK 2100 -1.488860474731619E-008 1.00000000E-037 /HKJ 3000 3.667038865642880E-008 1.00000000E-037 /HK 40200 -2.141661252459279E-011 1.00000000E-037 /h1 50100 -2.968936840723660E-012 1.00000000E-037 /h2 60000 4.567905314879395E-012 1.00000000E-037 /h3 0 -5.960427032489838E+005 1.00000000E+004 /E_4v9 10011 1.193791221990869E+004 1.00000000E+000 /A 20011 2.694710730950670E+003 1.00000000E+000 /B 30011 2.207844300702880E+003 1.00000000E+000 /C 211 -4.945100000000002E-004 1.00000000E-037 /-DJ 1111 -3.735900000000000E-003 1.00000000E-037 /-DJK 2011 -8.776900000000002E-003 1.00000000E-037 /-DK 40111 -8.997200000000004E-005 1.00000000E-037 /d1 50011 -1.596700000000000E-005 1.00000000E-037 /d2 311 -1.248295422822922E-010 1.00000000E-037 /HJ 1211 -5.504283605932723E-009 1.00000000E-037 /HJK 2111 -1.488860474731619E-008 1.00000000E-037 /HKJ 3011 3.667038865642880E-008 1.00000000E-037 /HK 40211 -2.141661252459279E-011 1.00000000E-037 /h1 50111 -2.968936840723660E-012 1.00000000E-037 /h2 60011 4.567905314879395E-012 1.00000000E-037 /h3 11 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.218197139763788E+004 1.00000000E+000 /A 20022 2.688976052420686E+003 1.00000000E+000 /B 30022 2.192500733930038E+003 1.00000000E+000 /C 222 -4.796000000000002E-004 1.00000000E-037 /-DJ 1122 -3.841380000000001E-003 1.00000000E-037 /-DJK 2022 -1.076000000000000E-002 1.00000000E-037 /-DK 40122 -9.101200000000004E-005 1.00000000E-037 /d1 50022 -1.823800000000000E-005 1.00000000E-037 /d2 322 -1.248295422822922E-010 1.00000000E-037 /HJ 1222 -5.504283605932723E-009 1.00000000E-037 /HJK 2122 -1.488860474731619E-008 1.00000000E-037 /HKJ 3022 3.667038865642880E-008 1.00000000E-037 /HK 40222 -2.141661252459279E-011 1.00000000E-037 /h1 50122 -2.968936840723660E-012 1.00000000E-037 /h2 60022 4.567905314879395E-012 1.00000000E-037 /h3 22 3.177416606085528E+005 1.00000000E+004 /E_2v7 600001 8.544388356836352E+002 1.00000000E+002 /Gc 600101 -1.640000000000000E-003 1.00000000E-037 /GcJ 601001 -1.890000000000000E-002 1.00000000E-037 /GcK 600012 -4.602516074837765E+002 1.00000000E+002 /Gc 600112 8.675048092292044E-004 1.00000000E-037 /GcJ 601012 1.108254599682265E-002 1.00000000E-037 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.418929410995946E+005 1.00000000E+004 /Fermi 101 -3.000000000000000E-001 1.00000000E-037 /FermiJ 1001 -2.240000000000000E+001 1.00000000E-037 /FermiK 12 -2.012213096769440E+005 1.00000000E+004 /Fermi 112 2.196000000000000E-001 1.00000000E-037 /FermiJ 1012 1.207000000000000E+001 1.00000000E-037 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! Cleaning and adding more lines that have now become visible ! ! RMS ERROR= 1.31791 1.31775 ! 37ClONO2: 0-4v9, 1-v72v9, 2-2v7 Tue Apr 01 13:15:08 2008 66 1176 5 0 1.3973E-002 2.0000E+002 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.171131585534965E+004 1.00000000E+000 /A 20000 2.701033172583507E+003 1.00000000E+000 /B 30000 2.223751335718851E+003 1.00000000E+000 /C 200 -5.114900000000003E-004 1.00000000E-037 /-DJ 1100 -3.698000000000000E-003 1.00000000E-037 /-DJK 2000 -4.066000000000000E-003 1.00000000E-037 /-DK 40100 -8.975000000000004E-005 1.00000000E-037 /d1 50000 -1.324000000000000E-005 1.00000000E-037 /d2 300 -1.248295422822922E-010 1.00000000E-037 /HJ 1200 -5.504283605932723E-009 1.00000000E-037 /HJK 2100 -1.488860474731619E-008 1.00000000E-037 /HKJ 3000 3.667038865642880E-008 1.00000000E-037 /HK 40200 -2.141661252459279E-011 1.00000000E-037 /h1 50100 -2.968936840723660E-012 1.00000000E-037 /h2 60000 4.567905314879395E-012 1.00000000E-037 /h3 0 -5.919648772854905E+005 1.00000000E+004 /E_4v9 10011 1.193866601207805E+004 1.00000000E+000 /A 20011 2.694675862802373E+003 1.00000000E+000 /B 30011 2.207873710560593E+003 1.00000000E+000 /C 211 -4.945100000000002E-004 1.00000000E-037 /-DJ 1111 -3.735900000000000E-003 1.00000000E-037 /-DJK 2011 -8.776900000000002E-003 1.00000000E-037 /-DK 40111 -8.997200000000004E-005 1.00000000E-037 /d1 50011 -1.596700000000000E-005 1.00000000E-037 /d2 311 -1.248295422822922E-010 1.00000000E-037 /HJ 1211 -5.504283605932723E-009 1.00000000E-037 /HJK 2111 -1.488860474731619E-008 1.00000000E-037 /HKJ 3011 3.667038865642880E-008 1.00000000E-037 /HK 40211 -2.141661252459279E-011 1.00000000E-037 /h1 50111 -2.968936840723660E-012 1.00000000E-037 /h2 60011 4.567905314879395E-012 1.00000000E-037 /h3 11 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.218199025226669E+004 1.00000000E+000 /A 20022 2.688986707764789E+003 1.00000000E+000 /B 30022 2.192491094821306E+003 1.00000000E+000 /C 222 -4.796000000000002E-004 1.00000000E-037 /-DJ 1122 -3.841380000000001E-003 1.00000000E-037 /-DJK 2022 -1.076000000000000E-002 1.00000000E-037 /-DK 40122 -9.101200000000004E-005 1.00000000E-037 /d1 50022 -1.823800000000000E-005 1.00000000E-037 /d2 322 -1.248295422822922E-010 1.00000000E-037 /HJ 1222 -5.504283605932723E-009 1.00000000E-037 /HJK 2122 -1.488860474731619E-008 1.00000000E-037 /HKJ 3022 3.667038865642880E-008 1.00000000E-037 /HK 40222 -2.141661252459279E-011 1.00000000E-037 /h1 50122 -2.968936840723660E-012 1.00000000E-037 /h2 60022 4.567905314879395E-012 1.00000000E-037 /h3 22 3.193407820729410E+005 1.00000000E+004 /E_2v7 600001 8.300600000000002E+002 1.00000000E-037 /Gc 600101 -1.640000000000000E-003 1.00000000E-037 /GcJ 601001 -1.890000000000000E-002 1.00000000E-037 /GcK 600012 -4.620000000000000E+002 1.00000000E-037 /Gc 600112 8.675048092292044E-004 1.00000000E-037 /GcJ 601012 1.108254599682265E-002 1.00000000E-037 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.431668477126622E+005 1.00000000E+004 /Fermi 101 -3.000000000000000E-001 1.00000000E-037 /FermiJ 1001 -2.240000000000000E+001 1.00000000E-037 /FermiK 12 -2.015690056150802E+005 1.00000000E+004 /Fermi 112 2.196000000000000E-001 1.00000000E-037 /FermiJ 1012 1.207000000000000E+001 1.00000000E-037 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! Both pairs of E,F and all ABC's ! ! RMS ERROR= 1.66199 1.66160 ! 37ClONO2: 0-4v9, 1-v72v9, 2-2v7 Tue Apr 01 11:40:34 2008 66 1091 5 0 4.6228E-003 2.0000E+002 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.171135294369613E+004 1.00000000E+000 /A 20000 2.701032640593610E+003 1.00000000E+000 /B 30000 2.223749435322696E+003 1.00000000E+000 /C 200 -5.114900000000003E-004 1.00000000E-037 /-DJ 1100 -3.698000000000000E-003 1.00000000E-037 /-DJK 2000 -4.066000000000000E-003 1.00000000E-037 /-DK 40100 -8.975000000000004E-005 1.00000000E-037 /d1 50000 -1.324000000000000E-005 1.00000000E-037 /d2 300 -1.248295422822922E-010 1.00000000E-037 /HJ 1200 -5.504283605932723E-009 1.00000000E-037 /HJK 2100 -1.488860474731619E-008 1.00000000E-037 /HKJ 3000 3.667038865642880E-008 1.00000000E-037 /HK 40200 -2.141661252459279E-011 1.00000000E-037 /h1 50100 -2.968936840723660E-012 1.00000000E-037 /h2 60000 4.567905314879395E-012 1.00000000E-037 /h3 0 -5.921686585895215E+005 1.00000000E+004 /E_4v9 10011 1.193824566993765E+004 1.00000000E+000 /A 20011 2.694682690649198E+003 1.00000000E+000 /B 30011 2.207893240790801E+003 1.00000000E+000 /C 211 -4.945100000000002E-004 1.00000000E-037 /-DJ 1111 -3.735900000000000E-003 1.00000000E-037 /-DJK 2011 -8.776900000000002E-003 1.00000000E-037 /-DK 40111 -8.997200000000004E-005 1.00000000E-037 /d1 50011 -1.596700000000000E-005 1.00000000E-037 /d2 311 -1.248295422822922E-010 1.00000000E-037 /HJ 1211 -5.504283605932723E-009 1.00000000E-037 /HJK 2111 -1.488860474731619E-008 1.00000000E-037 /HKJ 3011 3.667038865642880E-008 1.00000000E-037 /HK 40211 -2.141661252459279E-011 1.00000000E-037 /h1 50111 -2.968936840723660E-012 1.00000000E-037 /h2 60011 4.567905314879395E-012 1.00000000E-037 /h3 11 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.218231870981129E+004 1.00000000E+000 /A 20022 2.688980725829647E+003 1.00000000E+000 /B 30022 2.192474218790256E+003 1.00000000E+000 /C 222 -4.796000000000002E-004 1.00000000E-037 /-DJ 1122 -3.841380000000001E-003 1.00000000E-037 /-DJK 2022 -1.076000000000000E-002 1.00000000E-037 /-DK 40122 -9.101200000000004E-005 1.00000000E-037 /d1 50022 -1.823800000000000E-005 1.00000000E-037 /d2 322 -1.248295422822922E-010 1.00000000E-037 /HJ 1222 -5.504283605932723E-009 1.00000000E-037 /HJK 2122 -1.488860474731619E-008 1.00000000E-037 /HKJ 3022 3.667038865642880E-008 1.00000000E-037 /HK 40222 -2.141661252459279E-011 1.00000000E-037 /h1 50122 -2.968936840723660E-012 1.00000000E-037 /h2 60022 4.567905314879395E-012 1.00000000E-037 /h3 22 3.194357580734175E+005 1.00000000E+004 /E_2v7 600001 8.300600000000002E+002 1.00000000E-037 /Gc 600101 -1.640000000000000E-003 1.00000000E-037 /GcJ 601001 -1.890000000000000E-002 1.00000000E-037 /GcK 600012 -4.620000000000000E+002 1.00000000E-037 /Gc 600112 8.675048092292044E-004 1.00000000E-037 /GcJ 601012 1.108254599682265E-002 1.00000000E-037 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.431898335291214E+005 1.00000000E+004 /Fermi 101 -3.000000000000000E-001 1.00000000E-037 /FermiJ 1001 -2.240000000000000E+001 1.00000000E-037 /FermiK 12 -2.023980925080620E+005 1.00000000E+004 /Fermi 112 2.196000000000000E-001 1.00000000E-037 /FermiJ 1012 1.207000000000000E+001 1.00000000E-037 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! Second move: both pairs of E and F ! ! RMS ERROR= 28.72657 28.72204 ! 37ClONO2: 0-4v9, 1-v72v9, 2-2v7 Tue Apr 01 10:57:02 2008 66 1096 7 0 0.0000E+000 2.0000E+002 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.171365000000000E+004 1.00000000E-037 /A 20000 2.701043000000000E+003 1.00000000E-037 /B 30000 2.223592000000000E+003 1.00000000E-037 /C 200 -5.114900000000003E-004 1.00000000E-037 /-DJ 1100 -3.698000000000000E-003 1.00000000E-037 /-DJK 2000 -4.066000000000000E-003 1.00000000E-037 /-DK 40100 -8.975000000000004E-005 1.00000000E-037 /d1 50000 -1.324000000000000E-005 1.00000000E-037 /d2 300 -1.248295422822922E-010 1.00000000E-037 /HJ 1200 -5.504283605932723E-009 1.00000000E-037 /HJK 2100 -1.488860474731619E-008 1.00000000E-037 /HKJ 3000 3.667038865642880E-008 1.00000000E-037 /HK 40200 -2.141661252459279E-011 1.00000000E-037 /h1 50100 -2.968936840723660E-012 1.00000000E-037 /h2 60000 4.567905314879395E-012 1.00000000E-037 /h3 0 -5.985336550109363E+005 1.00000000E+004 /E_4v9 10011 1.193654200000000E+004 1.00000000E-037 /A 20011 2.694642000000000E+003 1.00000000E-037 /B 30011 2.207837000000000E+003 1.00000000E-037 /C 211 -4.945100000000002E-004 1.00000000E-037 /-DJ 1111 -3.735900000000000E-003 1.00000000E-037 /-DJK 2011 -8.776900000000002E-003 1.00000000E-037 /-DK 40111 -8.997200000000004E-005 1.00000000E-037 /d1 50011 -1.596700000000000E-005 1.00000000E-037 /d2 311 -1.248295422822922E-010 1.00000000E-037 /HJ 1211 -5.504283605932723E-009 1.00000000E-037 /HJK 2111 -1.488860474731619E-008 1.00000000E-037 /HKJ 3011 3.667038865642880E-008 1.00000000E-037 /HK 40211 -2.141661252459279E-011 1.00000000E-037 /h1 50111 -2.968936840723660E-012 1.00000000E-037 /h2 60011 4.567905314879395E-012 1.00000000E-037 /h3 11 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.218061600000000E+004 1.00000000E-037 /A 20022 2.688989000000000E+003 1.00000000E-037 /B 30022 2.192529000000000E+003 1.00000000E-037 /C 222 -4.796000000000002E-004 1.00000000E-037 /-DJ 1122 -3.841380000000001E-003 1.00000000E-037 /-DJK 2022 -1.076000000000000E-002 1.00000000E-037 /-DK 40122 -9.101200000000004E-005 1.00000000E-037 /d1 50022 -1.823800000000000E-005 1.00000000E-037 /d2 322 -1.248295422822922E-010 1.00000000E-037 /HJ 1222 -5.504283605932723E-009 1.00000000E-037 /HJK 2122 -1.488860474731619E-008 1.00000000E-037 /HKJ 3022 3.667038865642880E-008 1.00000000E-037 /HK 40222 -2.141661252459279E-011 1.00000000E-037 /h1 50122 -2.968936840723660E-012 1.00000000E-037 /h2 60022 4.567905314879395E-012 1.00000000E-037 /h3 22 3.156500124746456E+005 1.00000000E+004 /E_2v7 600001 8.300600000000002E+002 1.00000000E-037 /Gc 600101 -1.640000000000000E-003 1.00000000E-037 /GcJ 601001 -1.890000000000000E-002 1.00000000E-037 /GcK 600012 -4.620000000000000E+002 1.00000000E-037 /Gc 600112 8.675048092292044E-004 1.00000000E-037 /GcJ 601012 1.108254599682265E-002 1.00000000E-037 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.436883036647111E+005 1.00000000E+004 /Fermi 101 -3.000000000000000E-001 1.00000000E-037 /FermiJ 1001 -2.240000000000000E+001 1.00000000E-037 /FermiK 12 -1.867239422467408E+005 1.00000000E+004 /Fermi 112 2.196000000000000E-001 1.00000000E-037 /FermiJ 1012 1.207000000000000E+001 1.00000000E-037 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! First move: E and F for 12 ! ! RMS ERROR= 44.23841 44.19594 ! 37ClONO2: 0-4v9, 1-v72v9, 2-2v7 Tue Apr 01 10:52:21 2008 66 1096 7 0 0.0000E+000 1.7000E+005 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.171365000000000E+004 1.00000000E-037 /A 20000 2.701043000000000E+003 1.00000000E-037 /B 30000 2.223592000000000E+003 1.00000000E-037 /C 200 -5.114900000000003E-004 1.00000000E-037 /-DJ 1100 -3.698000000000000E-003 1.00000000E-037 /-DJK 2000 -4.066000000000000E-003 1.00000000E-037 /-DK 40100 -8.975000000000004E-005 1.00000000E-037 /d1 50000 -1.324000000000000E-005 1.00000000E-037 /d2 300 -1.248295422822922E-010 1.00000000E-037 /HJ 1200 -5.504283605932723E-009 1.00000000E-037 /HJK 2100 -1.488860474731619E-008 1.00000000E-037 /HKJ 3000 3.667038865642880E-008 1.00000000E-037 /HK 40200 -2.141661252459279E-011 1.00000000E-037 /h1 50100 -2.968936840723660E-012 1.00000000E-037 /h2 60000 4.567905314879395E-012 1.00000000E-037 /h3 0 -5.913310000000000E+005 1.00000000E-037 /E_4v9 10011 1.193654200000000E+004 1.00000000E-037 /A 20011 2.694642000000000E+003 1.00000000E-037 /B 30011 2.207837000000000E+003 1.00000000E-037 /C 211 -4.945100000000002E-004 1.00000000E-037 /-DJ 1111 -3.735900000000000E-003 1.00000000E-037 /-DJK 2011 -8.776900000000002E-003 1.00000000E-037 /-DK 40111 -8.997200000000004E-005 1.00000000E-037 /d1 50011 -1.596700000000000E-005 1.00000000E-037 /d2 311 -1.248295422822922E-010 1.00000000E-037 /HJ 1211 -5.504283605932723E-009 1.00000000E-037 /HJK 2111 -1.488860474731619E-008 1.00000000E-037 /HKJ 3011 3.667038865642880E-008 1.00000000E-037 /HK 40211 -2.141661252459279E-011 1.00000000E-037 /h1 50111 -2.968936840723660E-012 1.00000000E-037 /h2 60011 4.567905314879395E-012 1.00000000E-037 /h3 11 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.218061600000000E+004 1.00000000E-037 /A 20022 2.688989000000000E+003 1.00000000E-037 /B 30022 2.192529000000000E+003 1.00000000E-037 /C 222 -4.796000000000002E-004 1.00000000E-037 /-DJ 1122 -3.841380000000001E-003 1.00000000E-037 /-DJK 2022 -1.076000000000000E-002 1.00000000E-037 /-DK 40122 -9.101200000000004E-005 1.00000000E-037 /d1 50022 -1.823800000000000E-005 1.00000000E-037 /d2 322 -1.248295422822922E-010 1.00000000E-037 /HJ 1222 -5.504283605932723E-009 1.00000000E-037 /HJK 2122 -1.488860474731619E-008 1.00000000E-037 /HKJ 3022 3.667038865642880E-008 1.00000000E-037 /HK 40222 -2.141661252459279E-011 1.00000000E-037 /h1 50122 -2.968936840723660E-012 1.00000000E-037 /h2 60022 4.567905314879395E-012 1.00000000E-037 /h3 22 3.179692302735527E+005 1.00000000E+004 /E_2v7 600001 8.300600000000002E+002 1.00000000E-037 /Gc 600101 -1.640000000000000E-003 1.00000000E-037 /GcJ 601001 -1.890000000000000E-002 1.00000000E-037 /GcK 600012 -4.620000000000000E+002 1.00000000E-037 /Gc 600112 8.675048092292044E-004 1.00000000E-037 /GcJ 601012 1.108254599682265E-002 1.00000000E-037 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.454660000000000E+005 1.00000000E-037 /Fermi 101 -3.000000000000000E-001 1.00000000E-037 /FermiJ 1001 -2.240000000000000E+001 1.00000000E-037 /FermiK 12 -1.858890487093194E+005 1.00000000E+004 /Fermi 112 2.196000000000000E-001 1.00000000E-037 /FermiJ 1012 1.207000000000000E+001 1.00000000E-037 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! Starting ! ! RMS ERROR= 91.29062 91.29062 ! 37ClONO2: 0-4v9, 1-v72v9, 2-2v7 Tue Apr 01 10:48:55 2008 66 1096 7 0 0.0000E+000 1.7000E+005 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.171365000000000E+004 1.00000000E-037 /A 20000 2.701043000000000E+003 1.00000000E-037 /B 30000 2.223592000000000E+003 1.00000000E-037 /C 200 -5.114900000000003E-004 1.00000000E-037 /-DJ 1100 -3.698000000000000E-003 1.00000000E-037 /-DJK 2000 -4.066000000000000E-003 1.00000000E-037 /-DK 40100 -8.975000000000004E-005 1.00000000E-037 /d1 50000 -1.324000000000000E-005 1.00000000E-037 /d2 300 -1.248295422822922E-010 1.00000000E-037 /HJ 1200 -5.504283605932723E-009 1.00000000E-037 /HJK 2100 -1.488860474731619E-008 1.00000000E-037 /HKJ 3000 3.667038865642880E-008 1.00000000E-037 /HK 40200 -2.141661252459279E-011 1.00000000E-037 /h1 50100 -2.968936840723660E-012 1.00000000E-037 /h2 60000 4.567905314879395E-012 1.00000000E-037 /h3 0 -5.913310000000000E+005 1.00000000E-037 /E_4v9 10011 1.193654200000000E+004 1.00000000E-037 /A 20011 2.694642000000000E+003 1.00000000E-037 /B 30011 2.207837000000000E+003 1.00000000E-037 /C 211 -4.945100000000002E-004 1.00000000E-037 /-DJ 1111 -3.735900000000000E-003 1.00000000E-037 /-DJK 2011 -8.776900000000002E-003 1.00000000E-037 /-DK 40111 -8.997200000000004E-005 1.00000000E-037 /d1 50011 -1.596700000000000E-005 1.00000000E-037 /d2 311 -1.248295422822922E-010 1.00000000E-037 /HJ 1211 -5.504283605932723E-009 1.00000000E-037 /HJK 2111 -1.488860474731619E-008 1.00000000E-037 /HKJ 3011 3.667038865642880E-008 1.00000000E-037 /HK 40211 -2.141661252459279E-011 1.00000000E-037 /h1 50111 -2.968936840723660E-012 1.00000000E-037 /h2 60011 4.567905314879395E-012 1.00000000E-037 /h3 11 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.218061600000000E+004 1.00000000E-037 /A 20022 2.688989000000000E+003 1.00000000E-037 /B 30022 2.192529000000000E+003 1.00000000E-037 /C 222 -4.796000000000002E-004 1.00000000E-037 /-DJ 1122 -3.841380000000001E-003 1.00000000E-037 /-DJK 2022 -1.076000000000000E-002 1.00000000E-037 /-DK 40122 -9.101200000000004E-005 1.00000000E-037 /d1 50022 -1.823800000000000E-005 1.00000000E-037 /d2 322 -1.248295422822922E-010 1.00000000E-037 /HJ 1222 -5.504283605932723E-009 1.00000000E-037 /HJK 2122 -1.488860474731619E-008 1.00000000E-037 /HKJ 3022 3.667038865642880E-008 1.00000000E-037 /HK 40222 -2.141661252459279E-011 1.00000000E-037 /h1 50122 -2.968936840723660E-012 1.00000000E-037 /h2 60022 4.567905314879395E-012 1.00000000E-037 /h3 22 3.146930000000000E+005 1.00000000E-037 /E_2v7 600001 8.300600000000002E+002 1.00000000E-037 /Gc 600101 -1.640000000000000E-003 1.00000000E-037 /GcJ 601001 -1.890000000000000E-002 1.00000000E-037 /GcK 600012 -4.620000000000000E+002 1.00000000E-037 /Gc 600112 8.675048092292044E-004 1.00000000E-037 /GcJ 601012 1.108254599682265E-002 1.00000000E-037 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.454660000000000E+005 1.00000000E-037 /Fermi 101 -3.000000000000000E-001 1.00000000E-037 /FermiJ 1001 -2.240000000000000E+001 1.00000000E-037 /FermiK 12 -2.021560000000000E+005 1.00000000E-037 /Fermi 112 2.196000000000000E-001 1.00000000E-037 /FermiJ 1012 1.207000000000000E+001 1.00000000E-037 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !----------------------------------------------------------------------- !----------------------------------------------------------------------- ! Refined Predicted ABC ! ! 10000 1.171365000000000E+004 1.00000000E+000 /A ! 20000 2.701043800000000E+003 1.00000000E+000 /B ! 30000 2.223592000000000E+003 1.00000000E+000 /C ! ! 10011 1.193654200000000E+004 1.00000000E+000 /A ! 20011 2.694641000000000E+003 1.00000000E+000 /B ! 30011 2.207837000000000E+003 1.00000000E+000 /C ! ! 10022 1.218061600000000E+004 1.00000000E+000 /A ! 20022 2.688989000000000E+003 1.00000000E+000 /B ! 30022 2.192529000000000E+003 1.00000000E+000 /C ! ! Predicted ABC ! ! 10000 1.171037600000000E+004 1.00000000E+000 /A ! 20000 2.700903800000000E+003 1.00000000E+000 /B ! 30000 2.223435000000000E+003 1.00000000E+000 /C ! ! 10011 1.194051730000000E+004 1.00000000E+000 /A ! 20011 2.694773700000000E+003 1.00000000E+000 /B ! 30011 2.207870800000000E+003 1.00000000E+000 /C ! ! 10022 1.218002500000000E+004 1.00000000E+000 /A ! 20022 2.688859000000000E+003 1.00000000E+000 /B ! 30022 2.619244600000000E+003 1.00000000E+000 /C !----------------------------------------------------------------------- ! ! gs quartics ! ! 200 -4.810004240489763E-004 1.00000000E+037 /-DJ ! 1100 -3.715620981007147E-003 1.00000000E+037 /-DJK ! 2000 -9.641943790291542E-003 1.00000000E+037 /-DK ! 40100 -8.966175611648234E-005 1.00000000E+037 /d1 ! 50000 -1.619241185985163E-005 1.00000000E+037 /d2 ! gs sextics ! 300 -1.248295422822922E-010 1.00000000E+037 /HJ ! 1200 -5.504283605932723E-009 1.00000000E+037 /HJK ! 2100 -1.488860474731619E-008 1.00000000E+037 /HKJ ! 3000 3.667038865642880E-008 1.00000000E+037 /HK ! 40200 -2.141661252459279E-011 1.00000000E+037 /h1 ! 50100 -2.968936840723659E-012 1.00000000E+037 /h2 ! 60000 4.567905314879395E-012 1.00000000E+037 /h3 ! !-----------------------------------------------------------------------! !------------------------------------------------------------------------------- !------------------------------------------------------------------------------- ! Fit for 35Cl ! ! RMS ERROR= 0.52912 0.52912 ! 35ClONO2: 0-4v9, 1-v72v9, 2-2v7 Sun Mar 30 20:55:07 2008 66 3837 6 0 0.0000E+000 1.0000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.171735946218382E+004 1.00000000E+000 /A 20000 2.776812330636300E+003 1.00000000E+000 /B 30000 2.274829495435377E+003 1.00000000E+000 /C 200 -5.331549322613612E-004 1.00000000E+000 /-DJ 1100 -3.832014129887216E-003 1.00000000E+000 /-DJK 2000 -5.316927111476123E-003 1.00000000E+000 /-DK 40100 -9.512961238990389E-005 1.00000000E+000 /d1 50000 -1.500225593480367E-005 1.00000000E+000 /d2 300 -1.361571384073919E-010 1.00000000E-037 /HJ 1200 -5.812224407048107E-009 1.00000000E-037 /HJK 2100 -1.504191346145144E-008 1.00000000E-037 /HKJ 3000 3.914788365447497E-008 1.00000000E-037 /HK 40200 -2.388228465386138E-011 1.00000000E-037 /h1 50100 -4.463065002301093E-012 1.00000000E-037 /h2 60000 4.716190525028681E-012 1.00000000E-037 /h3 0 -6.571711921982666E+005 1.00000000E+006 /E_4v9 10011 1.193763695870959E+004 1.00000000E+000 /A 20011 2.770332458701340E+003 1.00000000E+000 /B 30011 2.258382219198361E+003 1.00000000E+000 /C 211 -5.155224985063087E-004 1.00000000E+000 /-DJ 1111 -3.891883484866462E-003 1.00000000E+000 /-DJK 2011 -7.450399496667430E-003 1.00000000E+000 /-DK 40111 -9.680054264842052E-005 1.00000000E+000 /d1 50011 -1.716026180690986E-005 1.00000000E+000 /d2 311 -1.361571384073919E-010 1.00000000E-037 /HJ 1211 -5.812224407048107E-009 1.00000000E-037 /HJK 2111 -1.504191346145144E-008 1.00000000E-037 /HKJ 3011 3.914788365447497E-008 1.00000000E-037 /HK 40211 -2.388228465386138E-011 1.00000000E-037 /h1 50111 -4.463065002301093E-012 1.00000000E-037 /h2 60011 4.716190525028681E-012 1.00000000E-037 /h3 11 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.218142665957470E+004 1.00000000E+000 /A 20022 2.764715231077864E+003 1.00000000E+000 /B 30022 2.242622874686037E+003 1.00000000E+000 /C 222 -4.991907610901310E-004 1.00000000E+000 /-DJ 1122 -3.976715580170090E-003 1.00000000E+000 /-DJK 2022 -1.261388343364796E-002 1.00000000E+000 /-DK 40122 -9.694359577198904E-005 1.00000000E+000 /d1 50022 -2.032706922684640E-005 1.00000000E+000 /d2 322 -1.361571384073919E-010 1.00000000E-037 /HJ 1222 -5.812224407048107E-009 1.00000000E-037 /HJK 2122 -1.504191346145144E-008 1.00000000E-037 /HKJ 3022 3.914788365447497E-008 1.00000000E-037 /HK 40222 -2.388228465386138E-011 1.00000000E-037 /h1 50122 -4.463065002301093E-012 1.00000000E-037 /h2 60022 4.716190525028681E-012 1.00000000E-037 /h3 22 3.708997901723629E+005 1.00000000E+005 /E_2v7 600001 8.783437255047095E+002 1.00000000E+004 /Gc 600101 -2.212658363039802E-003 1.00000000E+000 /GcJ 601001 -1.894140271480118E-002 1.00000000E+000 /GcK 600012 -4.843603762602234E+002 1.00000000E+003 /Gc 600112 8.675048092292044E-004 1.00000000E+000 /GcJ 601012 1.108254599682265E-002 1.00000000E+000 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.487731225541857E+005 3.00000000E+005 /Fermi 101 -2.509883586420078E-001 1.00000000E+002 /FermiJ 1001 -2.084426198255772E+001 1.00000000E+002 /FermiK 12 -2.041986999498661E+005 1.00000000E+005 /Fermi 112 2.195404234325486E-001 1.00000000E+002 /FermiJ 1012 1.207030798694547E+001 1.00000000E+002 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! ! for zeroth prediction ! ClONO2 35 0-4v9, 1-v72v9, 2-2v7 Sun Feb 18 18:26:01 2007 51 2 1 0 0.0000E+000 5.0000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.177453516275800E+004 1.00000000E-037 /A 20000 2.700038741132960E+003 1.00000000E-037 /B 30000 2.220054888923510E+003 1.00000000E-037 /C 200 -5.307585487787582E-004 1.00000000E-037 /-DJ 1100 -2.659891058532760E-003 1.00000000E-037 /-DJK 2000 -2.002991363923270E-002 1.00000000E-037 /-DK 40100 -7.776325591833482E-005 1.00000000E-037 /d1 50000 -1.919712788009740E-005 1.00000000E-037 /d2 300 -8.559000156919344E-010 1.00000000E-037 /HJ 1200 1.000000000000000E-025 1.00000000E-037 /HJK 2100 -3.282204112032130E-007 1.00000000E-037 /HKJ 3000 1.000000000000000E-025 1.00000000E-037 /HK 40200 1.000000000000000E-025 1.00000000E-037 /h1 50100 1.000000000000000E-025 1.00000000E-037 /h2 60000 1.000000000000000E-025 1.00000000E-037 /h3 0 -4.556840000000000E+005 1.00000000E-037 /E_4v9 10011 1.196819398066038E+004 1.00000000E-037 /A 20011 2.694083349850920E+003 1.00000000E-037 /B 30011 2.206200848216150E+003 1.00000000E-037 /C 211 -5.399162126854411E-004 1.00000000E-037 /-DJ 1111 -1.413909746869954E-003 1.00000000E-037 /-DJK 2011 -4.890097525791902E-002 1.00000000E-037 /-DK 40111 -6.329052035205558E-005 1.00000000E-037 /d1 50011 -2.434848089142064E-005 1.00000000E-037 /d2 311 1.000000000000000E-025 1.00000000E-037 /HJ 1211 3.162842238973155E-008 1.00000000E-037 /HJK 2111 -3.171411603867048E-006 1.00000000E-037 /HKJ 3011 1.000000000000000E-025 1.00000000E-037 /HK 40211 1.000000000000000E-025 1.00000000E-037 /h1 50111 1.000000000000000E-025 1.00000000E-037 /h2 60011 1.000000000000000E-025 1.00000000E-037 /h3 11 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.208891993184001E+004 1.00000000E-037 /A 20022 2.690616296751350E+003 1.00000000E-037 /B 30022 2.197867637267813E+003 1.00000000E-037 /C 222 -4.137649637174519E-004 1.00000000E-037 /-DJ 1122 -7.152441980559974E-003 1.00000000E-037 /-DJK 2022 4.970311005895405E-002 1.00000000E-037 /-DK 40122 -1.320959412164851E-004 1.00000000E-037 /d1 50022 -5.074203207125374E-006 1.00000000E-037 /d2 322 1.000000000000000E-025 1.00000000E-037 /HJ 1222 -5.273888581542063E-008 1.00000000E-037 /HJK 2122 3.780545383884884E-006 1.00000000E-037 /HKJ 3022 1.000000000000000E-025 1.00000000E-037 /HK 40222 1.000000000000000E-025 1.00000000E-037 /h1 50122 1.000000000000000E-025 1.00000000E-037 /h2 60022 1.000000000000000E-025 1.00000000E-037 /h3 22 4.001583180000000E+005 1.00000000E-037 /E_2v7 40012 -4.317009685834630E-001 1.00000000E-037 41012 2.674233691874296E-004 1.00000000E-037 40112 -1.457894101461493E-004 1.00000000E-037 ! !------------------------------------------------------------------------------- ! Hyperfine free predictive dataset derived from RAHB's ! 374v9 and 372v7v72v9 (the lowest 4v9 state is uncoupled from the others) ! ClONO2 35 0-4v9, 1-v72v9, 2-2v7 Sun Feb 18 15:19:38 2007 155 2 1 0 0.0000E+000 5.0000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.177453516275800E+004 1.00000000E-037 /A 20000 2.700038741132960E+003 1.00000000E-037 /B 30000 2.220054888923510E+003 1.00000000E-037 /C 200 -5.307585487787582E-004 1.00000000E-037 /-DJ 1100 -2.659891058532760E-003 1.00000000E-037 /-DJK 2000 -2.002991363923270E-002 1.00000000E-037 /-DK 40100 -7.776325591833482E-005 1.00000000E-037 /d1 50000 -1.919712788009740E-005 1.00000000E-037 /d2 300 -8.559000156919344E-010 1.00000000E-037 /HJ 1200 1.000000000000000E-025 1.00000000E-037 /HJK 2100 -3.282204112032130E-007 1.00000000E-037 /HKJ 3000 1.000000000000000E-025 1.00000000E-037 /HK 40200 1.000000000000000E-025 1.00000000E-037 /h1 50100 1.000000000000000E-025 1.00000000E-037 /h2 60000 1.000000000000000E-025 1.00000000E-037 /h3 0 -4.556840000000000E+005 1.00000000E-037 /E_4v9 10011 1.196819398066038E+004 1.00000000E-037 /A 20011 2.694083349850920E+003 1.00000000E-037 /B 30011 2.206200848216150E+003 1.00000000E-037 /C 211 -5.399162126854410E-004 1.00000000E-037 /-DJ 1111 -1.413909746869954E-003 1.00000000E-037 /-DJK 2011 -4.890097525791901E-002 1.00000000E-037 /-DK 40111 -6.329052035205557E-005 1.00000000E-037 /d1 50011 -2.434848089142064E-005 1.00000000E-037 /d2 311 1.000000000000000E-025 1.00000000E-037 /HJ 1211 3.162842238973154E-008 1.00000000E-037 /HJK 2111 -3.171411603867048E-006 1.00000000E-037 /HKJ 3011 1.000000000000000E-025 1.00000000E-037 /HK 40211 1.000000000000000E-025 1.00000000E-037 /h1 50111 1.000000000000000E-025 1.00000000E-037 /h2 60011 1.000000000000000E-025 1.00000000E-037 /h3 11 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.208891993184001E+004 1.00000000E-037 /A 20022 2.690616296751350E+003 1.00000000E-037 /B 30022 2.197867637267813E+003 1.00000000E-037 /C 222 -4.137649637174519E-004 1.00000000E-037 /-DJ 1122 -7.152441980559973E-003 1.00000000E-037 /-DJK 2022 4.970311005895405E-002 1.00000000E-037 /-DK 40122 -1.320959412164851E-004 1.00000000E-037 /d1 50022 -5.074203207125374E-006 1.00000000E-037 /d2 322 1.000000000000000E-025 1.00000000E-037 /HJ 1222 -5.273888581542063E-008 1.00000000E-037 /HJK 2122 3.780545383884883E-006 1.00000000E-037 /HKJ 3022 1.000000000000000E-025 1.00000000E-037 /HK 40222 1.000000000000000E-025 1.00000000E-037 /h1 50122 1.000000000000000E-025 1.00000000E-037 /h2 60022 1.000000000000000E-025 1.00000000E-037 /h3 22 4.001583180000000E+005 1.00000000E-037 /E_2v7 40012 -4.317009685834630E-001 1.00000000E-037 41012 2.674233691874296E-004 1.00000000E-037 40112 -1.457894101461493E-004 1.00000000E-037 ! !-------------------------------------------------------------------------------