35ClONO2: 0-5v9, 1-v73v9, 2-2v7v9 Thu Sep 18 23:48:45 2008 60 2683 11 0 0.0000E+000 1.0000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.162442357082746E+004 1.00000000E+001 /A 20000 2.776738851136356E+003 1.00000000E+001 /B 30000 2.279176505789653E+003 1.00000000E+001 /C 200 -5.430160650220912E-004 1.00000000E+000 /-DJ 1100 -3.796478610214369E-003 1.00000000E+000 /-DJK 2000 -4.464693172798588E-003 1.00000000E+000 /-DK 40100 -9.562340164588616E-005 1.00000000E+000 /d1 50000 -1.415191039828938E-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 -7.678336739676944E+005 1.00000000E+005 /E_5v9 10011 1.183860314925949E+004 1.00000000E+001 /A 20011 2.770359618742237E+003 1.00000000E+001 /B 30011 2.262710470186581E+003 1.00000000E+001 /C 211 -5.240624434019720E-004 1.00000000E+000 /-DJ 1111 -3.906556753585568E-003 1.00000000E+000 /-DJK 2011 -5.495859688426396E-003 1.00000000E+000 /-DK 40111 -9.582140129610381E-005 1.00000000E+000 /d1 50011 -1.681459136208288E-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_v73v9 10022 1.207612996465646E+004 1.00000000E+001 /A 20022 2.764486208454129E+003 1.00000000E+001 /B 30022 2.246651613216138E+003 1.00000000E+001 /C 222 -5.063064989278473E-004 1.00000000E+000 /-DJ 1122 -3.967893702596248E-003 1.00000000E+000 /-DJK 2022 -1.141689710367018E-002 1.00000000E+000 /-DK 40122 -9.740187152419352E-005 1.00000000E+000 /d1 50022 -1.891192727753857E-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 4.890783487777180E+005 1.00000000E+005 /E_2v7v9 600001 1.132875474841037E+003 1.00000000E+002 /Gc 600101 -1.548163936502024E-003 1.00000000E+000 /GcJ 601001 -3.000000000000000E-002 1.00000000E-037 /GcK 600012 -8.377144173592792E+002 1.00000000E+002 /Gc 600112 1.877670664261088E-003 1.00000000E+000 /GcJ 601012 -1.359997161886474E-002 1.00000000E+000 /GcK 1 4.537741348846666E+005 2.00000000E+004 /Fermi 101 -5.533675283884063E-001 1.00000000E+001 /FermiJ 1001 -2.537430470429339E+001 1.00000000E+002 /FermiK 12 -3.541388873189752E+005 2.00000000E+004 /Fermi 112 4.762370347439491E-001 1.00000000E+001 /FermiJ 1012 1.981357957897937E+001 1.00000000E+002 /FermiK ! !------------------------------------------------------------------------------- ! Final GcK01 assumed since indeterminable ! ! RMS ERROR= 0.72245 0.72245 ! 35ClONO2: 0-5v9, 1-v73v9, 2-2v7v9 Tue Sep 16 18:46:02 2008 60 2683 11 0 0.0000E+000 1.0000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.162442357082746E+004 1.00000000E+001 /A 20000 2.776738851136356E+003 1.00000000E+001 /B 30000 2.279176505789653E+003 1.00000000E+001 /C 200 -5.430160650220912E-004 1.00000000E+000 /-DJ 1100 -3.796478610214369E-003 1.00000000E+000 /-DJK 2000 -4.464693172798587E-003 1.00000000E+000 /-DK 40100 -9.562340164588616E-005 1.00000000E+000 /d1 50000 -1.415191039828938E-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 -7.678336739676944E+005 1.00000000E+005 /E_5v9 10011 1.183860314925949E+004 1.00000000E+001 /A 20011 2.770359618742237E+003 1.00000000E+001 /B 30011 2.262710470186581E+003 1.00000000E+001 /C 211 -5.240624434019720E-004 1.00000000E+000 /-DJ 1111 -3.906556753585568E-003 1.00000000E+000 /-DJK 2011 -5.495859688426396E-003 1.00000000E+000 /-DK 40111 -9.582140129610381E-005 1.00000000E+000 /d1 50011 -1.681459136208288E-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_v73v9 10022 1.207612996465646E+004 1.00000000E+001 /A 20022 2.764486208454129E+003 1.00000000E+001 /B 30022 2.246651613216138E+003 1.00000000E+001 /C 222 -5.063064989278473E-004 1.00000000E+000 /-DJ 1122 -3.967893702596248E-003 1.00000000E+000 /-DJK 2022 -1.141689710367018E-002 1.00000000E+000 /-DK 40122 -9.740187152419352E-005 1.00000000E+000 /d1 50022 -1.891192727753857E-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 4.890783487777180E+005 1.00000000E+005 /E_2v7v9 600001 1.132875474841037E+003 1.00000000E+002 /Gc 600101 -1.548163936502024E-003 1.00000000E+000 /GcJ 601001 -3.000000000000000E-002 1.00000000E-037 /GcK 600012 -8.377144173592792E+002 1.00000000E+002 /Gc 600112 1.877670664261088E-003 1.00000000E+000 /GcJ 601012 -1.359997161886474E-002 1.00000000E+000 /GcK 1 4.537741348846666E+005 2.00000000E+004 /Fermi 101 -5.533675283884061E-001 1.00000000E+001 /FermiJ 1001 -2.537430470429339E+001 1.00000000E+002 /FermiK 12 -3.541388873189752E+005 2.00000000E+004 /Fermi 112 4.762370347439491E-001 1.00000000E+001 /FermiJ 1012 1.981357957897937E+001 1.00000000E+002 /FermiK ! !------------------------------------------------------------------------------- ! Experimental version attempting to reproduce signs of coupling constants ! in the 4v9 triad ! ! 7 lines rejected ! RMS ERROR= 0.70361 0.70360 ! 35ClONO2: 0-5v9, 1-v73v9, 2-2v7v9 Mon Jul 28 17:13:41 2008 66 2671 11 0 0.0000E+000 5.0000E+000 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.162495176450912E+004 1.00000000E+001 /A 20000 2.776848001756016E+003 1.00000000E+001 /B 30000 2.279258617849611E+003 1.00000000E+001 /C 200 -5.429793525003865E-004 1.00000000E+000 /-DJ 1100 -3.810157625963076E-003 1.00000000E+000 /-DJK 2000 -4.429000000000002E-003 1.00000000E-037 /-DK 40100 -9.503124304679301E-005 1.00000000E+000 /d1 50000 -1.441895809247375E-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 -7.801260314803382E+005 1.00000000E+005 /E_5v9 10011 1.184004839173687E+004 1.00000000E+001 /A 20011 2.770323662648069E+003 1.00000000E+001 /B 30011 2.262665596481290E+003 1.00000000E+001 /C 211 -5.243717947888820E-004 1.00000000E+000 /-DJ 1111 -3.923149541468446E-003 1.00000000E+000 /-DJK 2011 -6.005000000000003E-003 1.00000000E-037 /-DK 40111 -9.610316762887307E-005 1.00000000E+000 /d1 50011 -1.606553895684380E-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_v73v9 10022 1.207416720809436E+004 1.00000000E+001 /A 20022 2.764410549647104E+003 1.00000000E+001 /B 30022 2.246614026003961E+003 1.00000000E+001 /C 222 -5.060402263295354E-004 1.00000000E+000 /-DJ 1122 -3.935394338114703E-003 1.00000000E+000 /-DJK 2022 -1.082600000000000E-002 1.00000000E-037 /-DK 40122 -9.771696025782050E-005 1.00000000E+000 /d1 50022 -1.937562663285856E-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 4.917751296166491E+005 1.00000000E+005 /E_2v7v9 600001 1.160601144717227E+003 1.00000000E-002 /Gc 600101 -2.511273874168747E-003 1.00000000E+000 /GcJ 601001 -2.596214234864756E-002 1.00000000E-037 /GcK 600012 -8.642989251229235E+002 1.00000000E+002 /Gc 600112 2.172220519668498E-003 1.00000000E+000 /GcJ 601012 2.505695617218951E-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 4.460733277623791E+005 2.00000000E+004 /Fermi 101 -4.018005912373268E-001 1.00000000E+001 /FermiJ 1001 -2.734033700778877E+001 1.00000000E+002 /FermiK 12 -3.502430718541232E+005 2.00000000E+004 /Fermi 112 3.814871892521097E-001 1.00000000E+001 /FermiJ 1012 2.111214849684087E+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 DK's floated ! Stable convergence if v=1 48,5,43<-47,5,42 not used ! ! RMS ERROR= 0.72130 0.72130 ! 35ClONO2: 0-5v9, 1-v73v9, 2-2v7v9 Mon Jul 28 17:52:01 2008 66 2671 11 0 0.0000E+000 4.1000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.162428897780825E+004 1.00000000E+001 /A 20000 2.776738201776126E+003 1.00000000E+001 /B 30000 2.279215794321411E+003 1.00000000E+001 /C 200 -5.432556123489244E-004 1.00000000E+000 /-DJ 1100 -3.812335221682203E-003 1.00000000E+000 /-DJK 2000 -4.269239915763006E-003 1.00000000E+000 /-DK 40100 -9.565800995223161E-005 1.00000000E+000 /d1 50000 -1.395101309702812E-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 -7.736745861606341E+005 1.00000000E+005 /E_5v9 10011 1.183874911109680E+004 1.00000000E+001 /A 20011 2.770350424810554E+003 1.00000000E+001 /B 30011 2.262671570808898E+003 1.00000000E+001 /C 211 -5.240497818625854E-004 1.00000000E+000 /-DJ 1111 -3.891594032323476E-003 1.00000000E+000 /-DJK 2011 -5.659638726163083E-003 1.00000000E+000 /-DK 40111 -9.578601779631254E-005 1.00000000E+000 /d1 50011 -1.696483334829544E-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_v73v9 10022 1.207612044645587E+004 1.00000000E+001 /A 20022 2.764494908285770E+003 1.00000000E+001 /B 30022 2.246651223071274E+003 1.00000000E+001 /C 222 -5.060784516082014E-004 1.00000000E+000 /-DJ 1122 -3.966062640728626E-003 1.00000000E+000 /-DJK 2022 -1.145029419806812E-002 1.00000000E+000 /-DK 40122 -9.739059994146497E-005 1.00000000E+000 /d1 50022 -1.895614672114932E-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 4.860688488982196E+005 1.00000000E+005 /E_2v7v9 600001 1.160603388203647E+003 1.00000000E-002 /Gc 600101 -1.696648209436457E-003 1.00000000E+000 /GcJ 601001 -4.495605548128527E-002 1.00000000E+000 /GcK 600012 -8.376102761220285E+002 1.00000000E+002 /Gc 600112 1.952673292972979E-003 1.00000000E+000 /GcJ 601012 -1.153715453208693E-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 4.516504613652728E+005 2.00000000E+004 /Fermi 101 -5.350129586769619E-001 1.00000000E+001 /FermiJ 1001 -2.645015405816195E+001 1.00000000E+002 /FermiK 12 -3.537601243946660E+005 2.00000000E+004 /Fermi 112 4.842827661098735E-001 1.00000000E+001 /FermiJ 1012 1.962827102055412E+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 ! !------------------------------------------------------------------------------- ! Stable convergence if v=1 48,5,43<-47,5,42 not used ! ! RMS ERROR= 0.72236 0.72236 ! 35ClONO2: 0-5v9, 1-v73v9, 2-2v7v9 Mon Jul 28 14:43:14 2008 66 2671 11 0 0.0000E+000 5.0000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.162509080067125E+004 1.00000000E+001 /A 20000 2.776775776226578E+003 1.00000000E+001 /B 30000 2.279214537294492E+003 1.00000000E+001 /C 200 -5.429529257435342E-004 1.00000000E+000 /-DJ 1100 -3.810991323335187E-003 1.00000000E+000 /-DJK 2000 -4.429000000000002E-003 1.00000000E-037 /-DK 40100 -9.556262524293256E-005 1.00000000E+000 /d1 50000 -1.402850377709704E-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 -7.781513596914825E+005 1.00000000E+005 /E_5v9 10011 1.183851141159204E+004 1.00000000E+001 /A 20011 2.770326450306980E+003 1.00000000E+001 /B 30011 2.262665836313514E+003 1.00000000E+001 /C 211 -5.240872526977232E-004 1.00000000E+000 /-DJ 1111 -3.886835960198104E-003 1.00000000E+000 /-DJK 2011 -6.005000000000003E-003 1.00000000E-037 /-DK 40111 -9.585832708910267E-005 1.00000000E+000 /d1 50011 -1.706423462313798E-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_v73v9 10022 1.207554067947097E+004 1.00000000E+001 /A 20022 2.764481467548170E+003 1.00000000E+001 /B 30022 2.246658327305074E+003 1.00000000E+001 /C 222 -5.063603362483446E-004 1.00000000E+000 /-DJ 1122 -3.973234176352254E-003 1.00000000E+000 /-DJK 2022 -1.082600000000000E-002 1.00000000E-037 /-DK 40122 -9.742065102639353E-005 1.00000000E+000 /d1 50022 -1.877895779760245E-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 4.851018097892544E+005 1.00000000E+005 /E_2v7v9 600001 1.160603356225540E+003 1.00000000E-002 /Gc 600101 -1.676422098743562E-003 1.00000000E+000 /GcJ 601001 -4.498437087652556E-002 1.00000000E+000 /GcK 600012 -8.350825352750761E+002 1.00000000E+002 /Gc 600112 1.955856071859777E-003 1.00000000E+000 /GcJ 601012 -1.443614838800837E-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 4.494983175180465E+005 2.00000000E+004 /Fermi 101 -4.869298188950388E-001 1.00000000E+001 /FermiJ 1001 -2.661952236509971E+001 1.00000000E+002 /FermiK 12 -3.529957390032408E+005 2.00000000E+004 /Fermi 112 4.682513032047104E-001 1.00000000E+001 /FermiJ 1012 1.952215280832810E+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 ! !------------------------------------------------------------------------------- ! Convergence recovered on adding the last coupling term used in the lower ! diad: FermiK(12) ! ! RMS ERROR= 0.79874 0.79874 ! 35ClONO2: 0-5v9, 1-v73v9, 2-2v7v9 Sun Jul 27 20:37:50 2008 66 2352 11 0 0.0000E+000 3.0000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.162506360364122E+004 1.00000000E+001 /A 20000 2.776801019865427E+003 1.00000000E+001 /B 30000 2.279236898787304E+003 1.00000000E+001 /C 200 -5.424918360374030E-004 1.00000000E+000 /-DJ 1100 -3.824652223188689E-003 1.00000000E+000 /-DJK 2000 -4.429000000000002E-003 1.00000000E-037 /-DK 40100 -9.573374871219741E-005 1.00000000E+000 /d1 50000 -1.388682839429050E-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 -7.806672909440991E+005 1.00000000E+005 /E_5v9 10011 1.183734046226905E+004 1.00000000E+001 /A 20011 2.770262530759444E+003 1.00000000E+001 /B 30011 2.262613907018651E+003 1.00000000E+001 /C 211 -5.239699247295297E-004 1.00000000E+000 /-DJ 1111 -3.853700795831483E-003 1.00000000E+000 /-DJK 2011 -6.005000000000003E-003 1.00000000E-037 /-DK 40111 -9.588170713382129E-005 1.00000000E+000 /d1 50011 -1.780764762095171E-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_v73v9 10022 1.207670450425743E+004 1.00000000E+001 /A 20022 2.764522872551790E+003 1.00000000E+001 /B 30022 2.246687754495922E+003 1.00000000E+001 /C 222 -5.068716322465239E-004 1.00000000E+000 /-DJ 1122 -3.995996989160848E-003 1.00000000E+000 /-DJK 2022 -1.082600000000000E-002 1.00000000E-037 /-DK 40122 -9.725293463605773E-005 1.00000000E+000 /d1 50022 -1.819648750264525E-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 4.739519280635625E+005 1.00000000E+005 /E_2v7v9 600001 1.160604468835685E+003 1.00000000E-002 /Gc 600101 -1.347705346369414E-003 1.00000000E+000 /GcJ 601001 -5.491616662552929E-002 1.00000000E+000 /GcK 600012 -7.843214962789406E+002 1.00000000E+002 /Gc 600112 2.102136180912536E-003 1.00000000E+000 /GcJ 601012 -7.371732606587687E-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 4.520457711132169E+005 2.00000000E+004 /Fermi 101 -4.784173716949723E-001 1.00000000E+001 /FermiJ 1001 -2.669478936894801E+001 1.00000000E+002 /FermiK 12 -3.559720299900040E+005 2.00000000E+004 /Fermi 112 5.404155280904671E-001 1.00000000E+001 /FermiJ 1012 1.709777586935689E+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 ! !------------------------------------------------------------------------------- ! d2's and Fj on 12, still not satisfactorily convergent ! ! RMS ERROR= 0.80264 0.80249 ! 35ClONO2: 0-5v9, 1-v73v9, 2-2v7v9 Sun Jul 27 20:34:51 2008 66 2352 11 0 9.1264E-007 3.0000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.162520626804464E+004 1.00000000E+001 /A 20000 2.776777887738121E+003 1.00000000E+001 /B 30000 2.279234414449140E+003 1.00000000E+001 /C 200 -5.428251037657151E-004 1.00000000E+000 /-DJ 1100 -3.816972830664947E-003 1.00000000E+000 /-DJK 2000 -4.429000000000002E-003 1.00000000E-037 /-DK 40100 -9.568775021537919E-005 1.00000000E+000 /d1 50000 -1.392199929178681E-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 -7.772498135578627E+005 1.00000000E+005 /E_5v9 10011 1.183765191356461E+004 1.00000000E+001 /A 20011 2.770295171518833E+003 1.00000000E+001 /B 30011 2.262632674064129E+003 1.00000000E+001 /C 211 -5.240417547210382E-004 1.00000000E+000 /-DJ 1111 -3.872219777621596E-003 1.00000000E+000 /-DJK 2011 -6.005000000000003E-003 1.00000000E-037 /-DK 40111 -9.585905194319445E-005 1.00000000E+000 /d1 50011 -1.745930127569569E-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_v73v9 10022 1.207624720388099E+004 1.00000000E+001 /A 20022 2.764511840179973E+003 1.00000000E+001 /B 30022 2.246671681000491E+003 1.00000000E+001 /C 222 -5.064594113026894E-004 1.00000000E+000 /-DJ 1122 -3.984840345133790E-003 1.00000000E+000 /-DJK 2022 -1.082600000000000E-002 1.00000000E-037 /-DK 40122 -9.729519385134812E-005 1.00000000E+000 /d1 50022 -1.851659121491268E-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 4.792446460541596E+005 1.00000000E+005 /E_2v7v9 600001 1.160604473043173E+003 1.00000000E-002 /Gc 600101 -1.570774019217940E-003 1.00000000E+000 /GcJ 601001 -5.151064065602787E-002 1.00000000E+000 /GcK 600012 -8.081406111695022E+002 1.00000000E+002 /Gc 600112 2.037946238954889E-003 1.00000000E+000 /GcJ 601012 -4.505647413204068E-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 4.520011389120207E+005 2.00000000E+004 /Fermi 101 -5.014917620934243E-001 1.00000000E+001 /FermiJ 1001 -2.613570363555447E+001 1.00000000E+002 /FermiK 12 -3.549886631909518E+005 2.00000000E+004 /Fermi 112 5.165655492460756E-001 1.00000000E+001 /FermiJ 1012 1.803000000000000E+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 additional three centrifugals on Gs added ! Almost all 990 errors removed ! Not convergent ! RMS ERROR= 0.97506 0.97493 ! 35ClONO2: 0-5v9, 1-v73v9, 2-2v7v9 Sun Jul 27 17:33:24 2008 66 2065 11 0 1.3935E-001 3.0000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.162742271287656E+004 1.00000000E+001 /A 20000 2.777085001362184E+003 1.00000000E+001 /B 30000 2.279480790989519E+003 1.00000000E+001 /C 200 -5.405875497080090E-004 1.00000000E+000 /-DJ 1100 -3.868668005045011E-003 1.00000000E+000 /-DJK 2000 -4.429000000000002E-003 1.00000000E-037 /-DK 40100 -9.590386748699923E-005 1.00000000E+000 /d1 50000 -1.435100000000000E-005 1.00000000E-037 /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 -7.836187795886745E+005 1.00000000E+005 /E_5v9 10011 1.183719171844748E+004 1.00000000E+001 /A 20011 2.770223471633458E+003 1.00000000E+001 /B 30011 2.262592858222431E+003 1.00000000E+001 /C 211 -5.249072652698898E-004 1.00000000E+000 /-DJ 1111 -3.944923592480266E-003 1.00000000E+000 /-DJK 2011 -6.005000000000003E-003 1.00000000E-037 /-DK 40111 -9.498334516542219E-005 1.00000000E+000 /d1 50011 -1.647300000000000E-005 1.00000000E-037 /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_v73v9 10022 1.207434435032678E+004 1.00000000E+001 /A 20022 2.764276502515495E+003 1.00000000E+001 /B 30022 2.246465364050788E+003 1.00000000E+001 /C 222 -5.078716051257423E-004 1.00000000E+000 /-DJ 1122 -3.858746137944073E-003 1.00000000E+000 /-DJK 2022 -1.082600000000000E-002 1.00000000E-037 /-DK 40122 -9.815027241566015E-005 1.00000000E+000 /d1 50022 -1.927500000000000E-005 1.00000000E-037 /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 4.797656729793936E+005 1.00000000E+005 /E_2v7v9 600001 1.160605497736363E+003 1.00000000E-002 /Gc 600101 -2.622918076948041E-003 1.00000000E+000 /GcJ 601001 -4.968039047266624E-002 1.00000000E+000 /GcK 600012 -8.150395351140194E+002 1.00000000E+002 /Gc 600112 4.051298472246712E-003 1.00000000E+000 /GcJ 601012 -4.741417443084870E-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 4.482175683572776E+005 1.00000000E+004 /Fermi 101 -1.982343912492471E-001 1.00000000E+000 /FermiJ 1001 -2.563691235985258E+001 1.00000000E+001 /FermiK 12 -3.532487786747255E+005 1.00000000E+004 /Fermi 112 3.513000000000001E-001 1.00000000E-037 /FermiJ 1012 1.803000000000000E+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 ! !------------------------------------------------------------------------------- ! Even more lines+corrections ! ! RMS ERROR= 1.11189 1.11189 ! 35ClONO2: 0-5v9, 1-v73v9, 2-2v7v9 Sun Jul 27 11:51:10 2008 66 2010 11 0 0.0000E+000 3.0000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.162978309628610E+004 1.00000000E+001 /A 20000 2.777052845712021E+003 1.00000000E+001 /B 30000 2.279508933835897E+003 1.00000000E+001 /C 200 -5.410129211796050E-004 1.00000000E+000 /-DJ 1100 -3.821931003321533E-003 1.00000000E+000 /-DJK 2000 -4.429000000000002E-003 1.00000000E-037 /-DK 40100 -9.603544665340750E-005 1.00000000E+000 /d1 50000 -1.435100000000000E-005 1.00000000E-037 /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 -7.779231956715724E+005 1.00000000E+005 /E_5v9 10011 1.183668096804377E+004 1.00000000E+001 /A 20011 2.770201599789922E+003 1.00000000E+001 /B 30011 2.262431084092466E+003 1.00000000E+001 /C 211 -5.226401550453809E-004 1.00000000E+000 /-DJ 1111 -3.999511593257466E-003 1.00000000E+000 /-DJK 2011 -6.005000000000003E-003 1.00000000E-037 /-DK 40111 -9.575789142934860E-005 1.00000000E+000 /d1 50011 -1.647300000000000E-005 1.00000000E-037 /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_v73v9 10022 1.207253637322711E+004 1.00000000E+001 /A 20022 2.764330861703166E+003 1.00000000E+001 /B 30022 2.246597476688643E+003 1.00000000E+001 /C 222 -5.094116180397603E-004 1.00000000E+000 /-DJ 1122 -3.856400659260332E-003 1.00000000E+000 /-DJK 2022 -1.082600000000000E-002 1.00000000E-037 /-DK 40122 -9.724897734023129E-005 1.00000000E+000 /d1 50022 -1.927500000000000E-005 1.00000000E-037 /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 4.864156376409228E+005 1.00000000E+005 /E_2v7v9 600001 1.160605615714464E+003 1.00000000E-002 /Gc 600101 -3.150000000000001E-003 1.00000000E-037 /GcJ 601001 -3.217225604116419E-002 1.00000000E+000 /GcK 600012 -8.258669692207059E+002 1.00000000E+002 /Gc 600112 1.460000000000005E-003 1.00000000E-037 /GcJ 601012 1.870000000000000E-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 4.488966811448580E+005 1.00000000E+004 /Fermi 101 -2.490131731131644E-001 1.00000000E+000 /FermiJ 1001 -2.267498024158056E+001 1.00000000E+001 /FermiK 12 -3.521845422845220E+005 1.00000000E+004 /Fermi 112 3.513000000000001E-001 1.00000000E-037 /FermiJ 1012 1.803000000000000E+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 ! !------------------------------------------------------------------------------- ! On adding more lines+corrections ! ! 0 lines rejected ! RMS ERROR= 1.09130 1.09130 ! 35ClONO2: 0-5v9, 1-v73v9, 2-2v7v9 Sun Jul 27 10:23:26 2008 66 1947 11 0 0.0000E+000 3.0000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.162940825159244E+004 1.00000000E+001 /A 20000 2.777062416579159E+003 1.00000000E+001 /B 30000 2.279503870761827E+003 1.00000000E+001 /C 200 -5.409854067565948E-004 1.00000000E+000 /-DJ 1100 -3.828138644753016E-003 1.00000000E+000 /-DJK 2000 -4.429000000000002E-003 1.00000000E-037 /-DK 40100 -9.601295532509077E-005 1.00000000E+000 /d1 50000 -1.435100000000000E-005 1.00000000E-037 /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 -7.794666425294746E+005 1.00000000E+005 /E_5v9 10011 1.183714049529751E+004 1.00000000E+001 /A 20011 2.770187734962950E+003 1.00000000E+001 /B 30011 2.262430517307673E+003 1.00000000E+001 /C 211 -5.226391517018398E-004 1.00000000E+000 /-DJ 1111 -3.993749395524941E-003 1.00000000E+000 /-DJK 2011 -6.005000000000003E-003 1.00000000E-037 /-DK 40111 -9.556705785202641E-005 1.00000000E+000 /d1 50011 -1.647300000000000E-005 1.00000000E-037 /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_v73v9 10022 1.207254527551126E+004 1.00000000E+001 /A 20022 2.764335102718667E+003 1.00000000E+001 /B 30022 2.246602640936384E+003 1.00000000E+001 /C 222 -5.096459770201570E-004 1.00000000E+000 /-DJ 1122 -3.846419262153375E-003 1.00000000E+000 /-DJK 2022 -1.082600000000000E-002 1.00000000E-037 /-DK 40122 -9.757668713387861E-005 1.00000000E+000 /d1 50022 -1.927500000000000E-005 1.00000000E-037 /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 4.858653192532521E+005 1.00000000E+005 /E_2v7v9 600001 1.160605623439830E+003 1.00000000E-002 /Gc 600101 -3.150000000000001E-003 1.00000000E-037 /GcJ 601001 -3.170612141613709E-002 1.00000000E+000 /GcK 600012 -8.245290367874055E+002 1.00000000E+002 /Gc 600112 1.460000000000005E-003 1.00000000E-037 /GcJ 601012 1.870000000000000E-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 4.482388346219473E+005 1.00000000E+004 /Fermi 101 -2.360483190597702E-001 1.00000000E+000 /FermiJ 1001 -2.324644350684351E+001 1.00000000E+001 /FermiK 12 -3.520001920576355E+005 1.00000000E+004 /Fermi 112 3.513000000000001E-001 1.00000000E-037 /FermiJ 1012 1.803000000000000E+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 ! !------------------------------------------------------------------------------- !------------------------------------------------------------------------------- ! Clearly better than below by manually changing Fermi12 ! converged! ! ! 8 lines rejected ! RMS ERROR= 1.73693 1.73693 ! 35ClONO2: 0-5v9, 1-v73v9, 2-2v7v9 Sat Jul 26 22:43:52 2008 66 1883 11 0 0.0000E+000 3.0000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.163240935635725E+004 1.00000000E+001 /A 20000 2.777092385639977E+003 1.00000000E+001 /B 30000 2.279435075273436E+003 1.00000000E+001 /C 200 -5.418655754490673E-004 1.00000000E+000 /-DJ 1100 -3.871165521984135E-003 1.00000000E+000 /-DJK 2000 -4.429000000000002E-003 1.00000000E-037 /-DK 40100 -9.562611805423738E-005 1.00000000E+000 /d1 50000 -1.435100000000000E-005 1.00000000E-037 /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 -7.894698263247155E+005 1.00000000E+005 /E_5v9 10011 1.183444297557486E+004 1.00000000E+001 /A 20011 2.770120543016845E+003 1.00000000E+001 /B 30011 2.262455227522237E+003 1.00000000E+001 /C 211 -5.227693691256403E-004 1.00000000E+000 /-DJ 1111 -3.918272816731796E-003 1.00000000E+000 /-DJK 2011 -6.005000000000003E-003 1.00000000E-037 /-DK 40111 -9.546370187867713E-005 1.00000000E+000 /d1 50011 -1.647300000000000E-005 1.00000000E-037 /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_v73v9 10022 1.207222830892899E+004 1.00000000E+001 /A 20022 2.764371955921828E+003 1.00000000E+001 /B 30022 2.246648263053173E+003 1.00000000E+001 /C 222 -5.086257354937363E-004 1.00000000E+000 /-DJ 1122 -3.884516335599550E-003 1.00000000E+000 /-DJK 2022 -1.082600000000000E-002 1.00000000E-037 /-DK 40122 -9.794018171195473E-005 1.00000000E+000 /d1 50022 -1.927500000000000E-005 1.00000000E-037 /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 4.829808379129850E+005 1.00000000E+005 /E_2v7v9 600001 1.160605640353166E+003 1.00000000E-002 /Gc 600101 -3.150000000000001E-003 1.00000000E-037 /GcJ 601001 -8.610737064029948E-002 1.00000000E+000 /GcK 600012 -8.255518220246680E+002 1.00000000E+002 /Gc 600112 1.460000000000005E-003 1.00000000E-037 /GcJ 601012 1.870000000000000E-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 4.419516389838288E+005 1.00000000E+004 /Fermi 101 -1.682502757182780E-001 1.00000000E+000 /FermiJ 1001 -2.279948116586876E+001 1.00000000E+001 /FermiK 12 -3.500312676536329E+005 1.00000000E+004 /Fermi 112 3.513000000000001E-001 1.00000000E-037 /FermiJ 1012 1.803000000000000E+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 ! !------------------------------------------------------------------------------- ! Probably better than below by manually changing Fermi12 ! ! 31 lines rejected ! RMS ERROR= 2.39308 2.38450 ! 35ClONO2: 0-5v9, 1-v73v9, 2-2v7v9 Sat Jul 26 22:09:59 2008 66 1887 11 0 2.2120E-004 3.0000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.163603629939400E+004 1.00000000E+001 /A 20000 2.776854735910918E+003 1.00000000E+001 /B 30000 2.279413772884925E+003 1.00000000E+001 /C 200 -5.423515760740945E-004 1.00000000E+000 /-DJ 1100 -3.758910576008133E-003 1.00000000E+000 /-DJK 2000 -4.429000000000002E-003 1.00000000E-037 /-DK 40100 -9.652627827329742E-005 1.00000000E+000 /d1 50000 -1.435100000000000E-005 1.00000000E-037 /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 -7.540149967500242E+005 1.00000000E+005 /E_5v9 10011 1.183991898729136E+004 1.00000000E+001 /A 20011 2.770178678904119E+003 1.00000000E+001 /B 30011 2.262390609382800E+003 1.00000000E+001 /C 211 -5.222819120174581E-004 1.00000000E+000 /-DJ 1111 -3.443126461707539E-003 1.00000000E+000 /-DJK 2011 -6.005000000000003E-003 1.00000000E-037 /-DK 40111 -9.440860955439957E-005 1.00000000E+000 /d1 50011 -1.647300000000000E-005 1.00000000E-037 /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_v73v9 10022 1.206286128672201E+004 1.00000000E+001 /A 20022 2.764535055309516E+003 1.00000000E+001 /B 30022 2.246737440892306E+003 1.00000000E+001 /C 222 -5.080657738482184E-004 1.00000000E+000 /-DJ 1122 -4.478514555809406E-003 1.00000000E+000 /-DJK 2022 -1.082600000000000E-002 1.00000000E-037 /-DK 40122 -9.731564742912804E-005 1.00000000E+000 /d1 50022 -1.927500000000000E-005 1.00000000E-037 /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 5.085520232538934E+005 1.00000000E+005 /E_2v7v9 600001 1.160606683365563E+003 1.00000000E-002 /Gc 600101 -3.150000000000001E-003 1.00000000E-037 /GcJ 601001 2.947882283125673E-002 1.00000000E+000 /GcK 600012 -9.301555668075405E+002 1.00000000E+002 /Gc 600112 1.460000000000005E-003 1.00000000E-037 /GcJ 601012 1.870000000000000E-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 4.513720412106567E+005 1.00000000E+004 /Fermi 101 -4.830398410843785E-001 1.00000000E+000 /FermiJ 1001 -1.408126356508303E+001 1.00000000E+001 /FermiK 12 -3.352176746320921E+005 1.00000000E+004 /Fermi 112 3.513000000000001E-001 1.00000000E-037 /FermiJ 1012 1.803000000000000E+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 DJK,d1 of 22 added and 30sigma exclusion ! ! 28 lines rejected ! RMS ERROR= 3.07422 3.07176 ! 35ClONO2: 0-5v9, 1-v73v9, 2-2v7v9 Sat Jul 26 22:06:40 2008 66 1887 11 0 0.0000E+000 3.0000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.163877467526806E+004 1.00000000E+001 /A 20000 2.776874474172177E+003 1.00000000E+001 /B 30000 2.279164516831888E+003 1.00000000E+001 /C 200 -5.443074756523828E-004 1.00000000E+000 /-DJ 1100 -3.971481095005719E-003 1.00000000E+000 /-DJK 2000 -4.429000000000002E-003 1.00000000E-037 /-DK 40100 -9.470925231436071E-005 1.00000000E+000 /d1 50000 -1.435100000000000E-005 1.00000000E-037 /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 -7.730808606740192E+005 1.00000000E+005 /E_5v9 10011 1.184901708546084E+004 1.00000000E+001 /A 20011 2.769877623568517E+003 1.00000000E+001 /B 30011 2.262399065815563E+003 1.00000000E+001 /C 211 -5.260100318364092E-004 1.00000000E+000 /-DJ 1111 -2.481397111809433E-003 1.00000000E+000 /-DJK 2011 -6.005000000000003E-003 1.00000000E-037 /-DK 40111 -9.578015977542802E-005 1.00000000E+000 /d1 50011 -1.647300000000000E-005 1.00000000E-037 /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_v73v9 10022 1.205084574725832E+004 1.00000000E+001 /A 20022 2.764806191693897E+003 1.00000000E+001 /B 30022 2.246983696651655E+003 1.00000000E+001 /C 222 -5.027750820101207E-004 1.00000000E+000 /-DJ 1122 -5.229551151026992E-003 1.00000000E+000 /-DJK 2022 -1.082600000000000E-002 1.00000000E-037 /-DK 40122 -9.719593225678201E-005 1.00000000E+000 /d1 50022 -1.927500000000000E-005 1.00000000E-037 /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 5.207753003618245E+005 1.00000000E+005 /E_2v7v9 600001 1.160606823672834E+003 1.00000000E-002 /Gc 600101 -3.150000000000001E-003 1.00000000E-037 /GcJ 601001 -2.896620930525459E-002 1.00000000E+000 /GcK 600012 -1.019047993595804E+003 1.00000000E+002 /Gc 600112 1.460000000000005E-003 1.00000000E-037 /GcJ 601012 1.870000000000000E-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 4.361296838792616E+005 1.00000000E+004 /Fermi 101 -3.984257543504007E-001 1.00000000E+000 /FermiJ 1001 -1.473304316625565E+001 1.00000000E+001 /FermiK 12 -3.148485595480859E+005 1.00000000E+004 /Fermi 112 3.513000000000001E-001 1.00000000E-037 /FermiJ 1012 1.803000000000000E+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 ! !------------------------------------------------------------------------------- ! EBJ lines of 14th July, no new constants ! ! RMS ERROR= 15.39643 15.39642 ! 35ClONO2: 0-5v9, 1-v73v9, 2-2v7v9 Sat Jul 26 21:03:08 2008 66 1887 15 0 0.0000E+000 3.0000E+004 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.161576410057493E+004 1.00000000E+001 /A 20000 2.778442521228824E+003 1.00000000E+001 /B 30000 2.280572016569705E+003 1.00000000E+001 /C 200 -5.139087879103266E-004 1.00000000E+000 /-DJ 1100 -4.544133632012850E-003 1.00000000E+000 /-DJK 2000 -4.429000000000002E-003 1.00000000E-037 /-DK 40100 -9.863678541163537E-005 1.00000000E+000 /d1 50000 -1.435100000000000E-005 1.00000000E-037 /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 -7.767498496703859E+005 1.00000000E+005 /E_5v9 10011 1.186070912207746E+004 1.00000000E+001 /A 20011 2.768302265149750E+003 1.00000000E+001 /B 30011 2.261366924279406E+003 1.00000000E+001 /C 211 -5.437241760340787E-004 1.00000000E+000 /-DJ 1111 -2.776876964104509E-003 1.00000000E+000 /-DJK 2011 -6.005000000000003E-003 1.00000000E-037 /-DK 40111 -9.989876657740297E-005 1.00000000E+000 /d1 50011 -1.647300000000000E-005 1.00000000E-037 /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_v73v9 10022 1.206390367969348E+004 1.00000000E+001 /A 20022 2.764857927141291E+003 1.00000000E+001 /B 30022 2.246534402009705E+003 1.00000000E+001 /C 222 -5.190777650005184E-004 1.00000000E+000 /-DJ 1122 -3.957700000000002E-003 1.00000000E-037 /-DJK 2022 -1.082600000000000E-002 1.00000000E-037 /-DK 40122 -9.714400000000000E-005 1.00000000E-037 /d1 50022 -1.927500000000000E-005 1.00000000E-037 /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 4.774185121127311E+005 1.00000000E+005 /E_2v7v9 600001 1.160612335035826E+003 1.00000000E-002 /Gc 600101 -3.150000000000001E-003 1.00000000E-037 /GcJ 601001 1.276209864618822E-001 1.00000000E+000 /GcK 600012 -9.190963387514822E+002 1.00000000E+002 /Gc 600112 1.460000000000005E-003 1.00000000E-037 /GcJ 601012 1.870000000000000E-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 4.481348315938318E+005 1.00000000E+004 /Fermi 101 7.794317803890862E-001 1.00000000E+000 /FermiJ 1001 -3.677090799504634E+001 1.00000000E+001 /FermiK 12 -3.142055690143793E+005 1.00000000E+004 /Fermi 112 3.513000000000001E-001 1.00000000E-037 /FermiJ 1012 1.803000000000000E+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 ! !------------------------------------------------------------------------------- !------------------------------------------------------------------------------- ! Also better but slightly suspicious solution with FermiJ of 01 ! ! RMS ERROR= 1.32169 1.29584 ! 35ClONO2: 0-5v9, 1-v73v9, 2-2v7v9 Fri Jun 13 23:42:57 2008 66 1278 55 0 1.5615E-003 3.0000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.162147310335839E+004 1.00000000E+001 /A 20000 2.776892663894331E+003 1.00000000E+001 /B 30000 2.279473288116511E+003 1.00000000E+001 /C 200 -5.414144688853164E-004 1.00000000E+000 /-DJ 1100 -3.836242581458835E-003 1.00000000E+000 /-DJK 2000 -4.429000000000002E-003 1.00000000E-037 /-DK 40100 -9.615699622613194E-005 1.00000000E+000 /d1 50000 -1.435100000000000E-005 1.00000000E-037 /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 -7.647034465382820E+005 1.00000000E+005 /E_5v9 10011 1.184625230336319E+004 1.00000000E+001 /A 20011 2.770202726091384E+003 1.00000000E+001 /B 30011 2.261731052552494E+003 1.00000000E+001 /C 211 -5.292353670878754E-004 1.00000000E+000 /-DJ 1111 -4.087214068052926E-003 1.00000000E+000 /-DJK 2011 -6.005000000000003E-003 1.00000000E-037 /-DK 40111 -9.368950702711123E-005 1.00000000E+000 /d1 50011 -1.647300000000000E-005 1.00000000E-037 /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_v73v9 10022 1.206235281319391E+004 1.00000000E+001 /A 20022 2.765019727780903E+003 1.00000000E+001 /B 30022 2.247335047496181E+003 1.00000000E+001 /C 222 -4.989372666407954E-004 1.00000000E+000 /-DJ 1122 -3.957700000000002E-003 1.00000000E-037 /-DJK 2022 -1.082600000000000E-002 1.00000000E-037 /-DK 40122 -9.714400000000000E-005 1.00000000E-037 /d1 50022 -1.927500000000000E-005 1.00000000E-037 /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 4.579168360098830E+005 1.00000000E+005 /E_2v7v9 600001 1.160626061700697E+003 1.00000000E-002 /Gc 600101 -3.150000000000001E-003 1.00000000E-037 /GcJ 601001 -1.132445278918509E-002 1.00000000E+000 /GcK 600012 -4.896080791785202E+002 1.00000000E+002 /Gc 600112 1.460000000000005E-003 1.00000000E-037 /GcJ 601012 1.870000000000000E-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 4.611523028364101E+005 1.00000000E+004 /Fermi 101 -4.361125679172746E-001 1.00000000E+000 /FermiJ 1001 -2.772880000000000E+001 1.00000000E-037 /FermiK 12 -3.231030475633782E+005 1.00000000E+004 /Fermi 112 3.513000000000001E-001 1.00000000E-037 /FermiJ 1012 1.803000000000000E+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 ! !------------------------------------------------------------------------------- ! Better but slightly suspicious solution with FermiK of 01 - A's of ! 0 and 1 drift a bit much (the solution below probably safer) ! ! RMS ERROR= 1.34520 1.34505 ! 35ClONO2: 0-5v9, 1-v73v9, 2-2v7v9 Fri Jun 13 22:51:53 2008 66 1278 11 0 2.0466E-003 3.0000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.161842464735512E+004 1.00000000E+001 /A 20000 2.777030982746551E+003 1.00000000E+001 /B 30000 2.279553889258533E+003 1.00000000E+001 /C 200 -5.402542323834764E-004 1.00000000E+000 /-DJ 1100 -3.872185567290217E-003 1.00000000E+000 /-DJK 2000 -4.429000000000002E-003 1.00000000E-037 /-DK 40100 -9.651527961675689E-005 1.00000000E+000 /d1 50000 -1.435100000000000E-005 1.00000000E-037 /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 -7.743919148642465E+005 1.00000000E+005 /E_5v9 10011 1.184635622807708E+004 1.00000000E+001 /A 20011 2.770167897539861E+003 1.00000000E+001 /B 30011 2.261652458556460E+003 1.00000000E+001 /C 211 -5.282123046869464E-004 1.00000000E+000 /-DJ 1111 -4.213855921785766E-003 1.00000000E+000 /-DJK 2011 -6.005000000000003E-003 1.00000000E-037 /-DK 40111 -9.269532459808418E-005 1.00000000E+000 /d1 50011 -1.647300000000000E-005 1.00000000E-037 /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_v73v9 10022 1.206806199826048E+004 1.00000000E+001 /A 20022 2.764791227920572E+003 1.00000000E+001 /B 30022 2.247331157515051E+003 1.00000000E+001 /C 222 -4.993660889794050E-004 1.00000000E+000 /-DJ 1122 -3.957700000000002E-003 1.00000000E-037 /-DJK 2022 -1.082600000000000E-002 1.00000000E-037 /-DK 40122 -9.714400000000000E-005 1.00000000E-037 /d1 50022 -1.927500000000000E-005 1.00000000E-037 /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 4.510888704284177E+005 1.00000000E+005 /E_2v7v9 600001 1.160625789705024E+003 1.00000000E-002 /Gc 600101 -3.150000000000001E-003 1.00000000E-037 /GcJ 601001 -8.887668407610516E-003 1.00000000E+000 /GcK 600012 -4.602039324206786E+002 1.00000000E+002 /Gc 600112 1.460000000000005E-003 1.00000000E-037 /GcJ 601012 1.870000000000000E-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 4.583189836749651E+005 1.00000000E+003 /Fermi 101 -2.777000000000000E-001 1.00000000E-037 /FermiJ 1001 -3.241930772622925E+001 1.00000000E+001 /FermiK 12 -3.231434327774117E+005 1.00000000E+003 /Fermi 112 3.513000000000001E-001 1.00000000E-037 /FermiJ 1012 1.803000000000000E+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 ! !------------------------------------------------------------------------------- ! A of 2 floated + more lines: better deviation, borderline convergence ! ! RMS ERROR= 1.39199 1.39193 ! 35ClONO2: 0-5v9, 1-v73v9, 2-2v7v9 Fri Jun 13 11:39:06 2008 66 1278 1 0 2.7030E-003 3.0000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.162425461388420E+004 1.00000000E+001 /A 20000 2.777041280820499E+003 1.00000000E+001 /B 30000 2.279532961786485E+003 1.00000000E+001 /C 200 -5.404773177732472E-004 1.00000000E+000 /-DJ 1100 -3.879061801117864E-003 1.00000000E+000 /-DJK 2000 -4.429000000000002E-003 1.00000000E-037 /-DK 40100 -9.650143059151812E-005 1.00000000E+000 /d1 50000 -1.435100000000000E-005 1.00000000E-037 /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 -7.741542483682723E+005 1.00000000E+005 /E_5v9 10011 1.184258437979727E+004 1.00000000E+001 /A 20011 2.770081296397360E+003 1.00000000E+001 /B 30011 2.261690826966546E+003 1.00000000E+001 /C 211 -5.287865751897095E-004 1.00000000E+000 /-DJ 1111 -4.079609151695357E-003 1.00000000E+000 /-DJK 2011 -6.005000000000003E-003 1.00000000E-037 /-DK 40111 -9.304688866772829E-005 1.00000000E+000 /d1 50011 -1.647300000000000E-005 1.00000000E-037 /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_v73v9 10022 1.206548877912873E+004 1.00000000E+001 /A 20022 2.764858921611768E+003 1.00000000E+001 /B 30022 2.247316588148873E+003 1.00000000E+001 /C 222 -4.998699091158066E-004 1.00000000E+000 /-DJ 1122 -3.957700000000002E-003 1.00000000E-037 /-DJK 2022 -1.082600000000000E-002 1.00000000E-037 /-DK 40122 -9.714400000000000E-005 1.00000000E-037 /d1 50022 -1.927500000000000E-005 1.00000000E-037 /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 4.564870078855692E+005 1.00000000E+005 /E_2v7v9 600001 1.160625558747130E+003 1.00000000E-002 /Gc 600101 -3.150000000000001E-003 1.00000000E-037 /GcJ 601001 -4.459367629202379E-002 1.00000000E+000 /GcK 600012 -5.284583123495859E+002 1.00000000E+002 /Gc 600112 1.460000000000005E-003 1.00000000E-037 /GcJ 601012 1.870000000000000E-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 4.564561168209465E+005 1.00000000E+003 /Fermi 101 -2.777000000000000E-001 1.00000000E-037 /FermiJ 1001 -2.772880000000000E+001 1.00000000E-037 /FermiK 12 -3.214603620199277E+005 1.00000000E+003 /Fermi 112 3.513000000000001E-001 1.00000000E-037 /FermiJ 1012 1.803000000000000E+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 ! !------------------------------------------------------------------------------- ! Finally first convergence on adding K=1,2 of 2 ! ! RMS ERROR= 1.52334 1.52334 ! 35ClONO2: 0-5v9, 1-v73v9, 2-2v7v9 Fri Jun 13 09:20:55 2008 66 1152 11 0 0.0000E+000 3.0000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.162493919037969E+004 1.00000000E+001 /A 20000 2.777043204319740E+003 1.00000000E+001 /B 30000 2.279602520591819E+003 1.00000000E+001 /C 200 -5.408895630804602E-004 1.00000000E+000 /-DJ 1100 -3.813083837499719E-003 1.00000000E+000 /-DJK 2000 -4.429000000000002E-003 1.00000000E-037 /-DK 40100 -9.712874159111479E-005 1.00000000E+000 /d1 50000 -1.435100000000000E-005 1.00000000E-037 /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 -7.710077787972974E+005 1.00000000E+005 /E_5v9 10011 1.183423978015570E+004 1.00000000E+001 /A 20011 2.770184551366425E+003 1.00000000E+001 /B 30011 2.261634645761156E+003 1.00000000E+001 /C 211 -5.259972341078149E-004 1.00000000E+000 /-DJ 1111 -4.507509961249682E-003 1.00000000E+000 /-DJK 2011 -6.005000000000003E-003 1.00000000E-037 /-DK 40111 -9.218107607668985E-005 1.00000000E+000 /d1 50011 -1.647300000000000E-005 1.00000000E-037 /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_v73v9 10022 1.207731000000000E+004 1.00000000E-037 /A 20022 2.764750237682552E+003 1.00000000E+001 /B 30022 2.247293585047185E+003 1.00000000E+001 /C 222 -5.005250418750266E-004 1.00000000E+000 /-DJ 1122 -3.957700000000002E-003 1.00000000E-037 /-DJK 2022 -1.082600000000000E-002 1.00000000E-037 /-DK 40122 -9.714400000000000E-005 1.00000000E-037 /d1 50022 -1.927500000000000E-005 1.00000000E-037 /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 4.515474336814801E+005 1.00000000E+005 /E_2v7v9 600001 1.160627192543489E+003 1.00000000E-002 /Gc 600101 -3.150000000000001E-003 1.00000000E-037 /GcJ 601001 -8.170971670454835E-002 1.00000000E+000 /GcK 600012 -4.608813510458652E+002 1.00000000E+002 /Gc 600112 1.460000000000005E-003 1.00000000E-037 /GcJ 601012 1.870000000000000E-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 4.600977841533200E+005 1.00000000E+003 /Fermi 101 -2.777000000000000E-001 1.00000000E-037 /FermiJ 1001 -2.772880000000000E+001 1.00000000E-037 /FermiK 12 -3.238101464974429E+005 1.00000000E+003 /Fermi 112 3.513000000000001E-001 1.00000000E-037 /FermiJ 1012 1.803000000000000E+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 ! !------------------------------------------------------------------------------- ! As below but also with DJ of 2 - closer to convergence ! ! RMS ERROR= 1.56919 1.55247 ! 35ClONO2: 0-5v9, 1-v73v9, 2-2v7v9 Fri Jun 13 00:10:01 2008 66 1101 1 0 4.3817E-007 3.0000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.162481687004766E+004 1.00000000E+001 /A 20000 2.777004571927099E+003 1.00000000E+001 /B 30000 2.279550049082835E+003 1.00000000E+001 /C 200 -5.416932109310478E-004 1.00000000E+000 /-DJ 1100 -3.783257575248387E-003 1.00000000E+000 /-DJK 2000 -4.429000000000002E-003 1.00000000E-037 /-DK 40100 -9.711501054500944E-005 1.00000000E+000 /d1 50000 -1.435100000000000E-005 1.00000000E-037 /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 -7.708363871436573E+005 1.00000000E+005 /E_5v9 10011 1.183887607607327E+004 1.00000000E+001 /A 20011 2.770258501331148E+003 1.00000000E+001 /B 30011 2.261722867395632E+003 1.00000000E+001 /C 211 -5.228072997053334E-004 1.00000000E+000 /-DJ 1111 -4.334893537639550E-003 1.00000000E+000 /-DJK 2011 -6.005000000000003E-003 1.00000000E-037 /-DK 40111 -9.113260643810117E-005 1.00000000E+000 /d1 50011 -1.647300000000000E-005 1.00000000E-037 /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_v73v9 10022 1.207731000000000E+004 1.00000000E-037 /A 20022 2.764445029042358E+003 1.00000000E+001 /B 30022 2.247258351416001E+003 1.00000000E+001 /C 222 -5.015103535480114E-004 1.00000000E+000 /-DJ 1122 -3.957700000000002E-003 1.00000000E-037 /-DJK 2022 -1.082600000000000E-002 1.00000000E-037 /-DK 40122 -9.714400000000000E-005 1.00000000E-037 /d1 50022 -1.927500000000000E-005 1.00000000E-037 /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 4.627726402065944E+005 1.00000000E+005 /E_2v7v9 600001 1.160627989018968E+003 1.00000000E-002 /Gc 600101 -3.150000000000001E-003 1.00000000E-037 /GcJ 601001 -3.053000000000000E-002 1.00000000E-037 /GcK 600012 -5.946131672572478E+002 1.00000000E+002 /Gc 600112 1.460000000000005E-003 1.00000000E-037 /GcJ 601012 1.870000000000000E-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 4.559935807153461E+005 1.00000000E+003 /Fermi 101 -2.777000000000000E-001 1.00000000E-037 /FermiJ 1001 -2.772880000000000E+001 1.00000000E-037 /FermiK 12 -3.202287644414335E+005 1.00000000E+003 /Fermi 112 3.513000000000001E-001 1.00000000E-037 /FermiJ 1012 1.803000000000000E+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 ! !------------------------------------------------------------------------------- ! As below but K=20 of 0 excluded and various lines corrected ! not yet converged ! RMS ERROR= 1.81622 1.66548 ! 35ClONO2: 0-5v9, 1-v73v9, 2-2v7v9 Fri Jun 13 00:04:42 2008 66 1101 1 0 0.0000E+000 3.0000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.162479313958870E+004 1.00000000E+001 /A 20000 2.776964578122248E+003 1.00000000E+001 /B 30000 2.279502695915440E+003 1.00000000E+001 /C 200 -5.440049289408219E-004 1.00000000E+000 /-DJ 1100 -3.817559972107633E-003 1.00000000E+000 /-DJK 2000 -4.429000000000002E-003 1.00000000E-037 /-DK 40100 -9.635890582305989E-005 1.00000000E+000 /d1 50000 -1.435100000000000E-005 1.00000000E-037 /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 -7.716888831184027E+005 1.00000000E+005 /E_5v9 10011 1.184243870560698E+004 1.00000000E+001 /A 20011 2.770339773106531E+003 1.00000000E+001 /B 30011 2.261788425618386E+003 1.00000000E+001 /C 211 -5.159823263925202E-004 1.00000000E+000 /-DJ 1111 -4.147046020020319E-003 1.00000000E+000 /-DJK 2011 -6.005000000000003E-003 1.00000000E-037 /-DK 40111 -9.234320383656620E-005 1.00000000E+000 /d1 50011 -1.647300000000000E-005 1.00000000E-037 /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_v73v9 10022 1.207731000000000E+004 1.00000000E-037 /A 20022 2.764190170695763E+003 1.00000000E+001 /B 30022 2.247239063034905E+003 1.00000000E+001 /C 222 -5.071120000000001E-004 1.00000000E-037 /-DJ 1122 -3.957700000000002E-003 1.00000000E-037 /-DJK 2022 -1.082600000000000E-002 1.00000000E-037 /-DK 40122 -9.714400000000000E-005 1.00000000E-037 /d1 50022 -1.927500000000000E-005 1.00000000E-037 /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 4.706522141226114E+005 1.00000000E+005 /E_2v7v9 600001 1.160627938594033E+003 1.00000000E-002 /Gc 600101 -3.150000000000001E-003 1.00000000E-037 /GcJ 601001 -3.053000000000000E-002 1.00000000E-037 /GcK 600012 -6.781290425794350E+002 1.00000000E+002 /Gc 600112 1.460000000000005E-003 1.00000000E-037 /GcJ 601012 1.870000000000000E-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 4.525119094191403E+005 1.00000000E+003 /Fermi 101 -2.777000000000000E-001 1.00000000E-037 /FermiJ 1001 -2.772880000000000E+001 1.00000000E-037 /FermiK 12 -3.173490377737008E+005 1.00000000E+003 /Fermi 112 3.513000000000001E-001 1.00000000E-037 /FermiJ 1012 1.803000000000000E+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 ! !------------------------------------------------------------------------------- ! Cutoff tightened up to 30 sigma ! Also Dj,DJK,d1 for 0,1 ! ! RMS ERROR= 2.31869 2.24000 ! 35ClONO2: 0-5v9, 1-v73v9, 2-2v7v9 Thu Jun 12 23:17:53 2008 66 1089 5 0 1.0000E-006 3.0000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.162479313958870E+004 1.00000000E+001 /A 20000 2.776964578122248E+003 1.00000000E+001 /B 30000 2.279502695915440E+003 1.00000000E+001 /C 200 -5.440049289408219E-004 1.00000000E+000 /-DJ 1100 -3.817559972107633E-003 1.00000000E+000 /-DJK 2000 -4.429000000000002E-003 1.00000000E-037 /-DK 40100 -9.635890582305989E-005 1.00000000E+000 /d1 50000 -1.435100000000000E-005 1.00000000E-037 /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 -7.716888831184027E+005 1.00000000E+005 /E_5v9 10011 1.184243870560698E+004 1.00000000E+001 /A 20011 2.770339773106531E+003 1.00000000E+001 /B 30011 2.261788425618386E+003 1.00000000E+001 /C 211 -5.159823263925196E-004 1.00000000E+000 /-DJ 1111 -4.147046020020319E-003 1.00000000E+000 /-DJK 2011 -6.005000000000003E-003 1.00000000E-037 /-DK 40111 -9.234320383656618E-005 1.00000000E+000 /d1 50011 -1.647300000000000E-005 1.00000000E-037 /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_v73v9 10022 1.207731000000000E+004 1.00000000E-037 /A 20022 2.764190170695763E+003 1.00000000E+000 /B 30022 2.247239063034905E+003 1.00000000E+000 /C 222 -5.071120000000001E-004 1.00000000E-037 /-DJ 1122 -3.957700000000002E-003 1.00000000E-037 /-DJK 2022 -1.082600000000000E-002 1.00000000E-037 /-DK 40122 -9.714400000000000E-005 1.00000000E-037 /d1 50022 -1.927500000000000E-005 1.00000000E-037 /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 4.706522141226114E+005 1.00000000E+005 /E_2v7v9 600001 1.160627938594033E+003 1.00000000E-002 /Gc 600101 -3.150000000000001E-003 1.00000000E-037 /GcJ 601001 -3.053000000000000E-002 1.00000000E-037 /GcK 600012 -6.781290425794350E+002 1.00000000E+002 /Gc 600112 1.460000000000005E-003 1.00000000E-037 /GcJ 601012 1.870000000000000E-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 4.525119094191403E+005 1.00000000E+003 /Fermi 101 -2.777000000000000E-001 1.00000000E-037 /FermiJ 1001 -2.772880000000000E+001 1.00000000E-037 /FermiK 12 -3.173490377737008E+005 1.00000000E+003 /Fermi 112 3.513000000000001E-001 1.00000000E-037 /FermiJ 1012 1.803000000000000E+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 ! !------------------------------------------------------------------------------- ! As below but also with BC of 2 ! ! RMS ERROR= 4.93999 4.77486 ! 35ClONO2: 0-5v9, 1-v73v9, 2-2v7v9 Thu Jun 12 22:52:23 2008 66 1089 1 0 2.0369E-001 1.5000E+003 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.162666428847190E+004 1.00000000E+000 /A 20000 2.776970844079014E+003 1.00000000E+000 /B 30000 2.279398033494405E+003 1.00000000E+000 /C 200 -5.419390000000004E-004 1.00000000E-037 /-DJ 1100 -3.838970000000001E-003 1.00000000E-037 /-DJK 2000 -4.429000000000002E-003 1.00000000E-037 /-DK 40100 -9.476300000000001E-005 1.00000000E-037 /d1 50000 -1.435100000000000E-005 1.00000000E-037 /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 -7.776687525264685E+005 1.00000000E+005 /E_5v9 10011 1.184146990846037E+004 1.00000000E+000 /A 20011 2.770174208098069E+003 1.00000000E+000 /B 30011 2.261863118031296E+003 1.00000000E+000 /C 211 -5.231470000000004E-004 1.00000000E-037 /-DJ 1111 -3.880520000000001E-003 1.00000000E-037 /-DJK 2011 -6.005000000000003E-003 1.00000000E-037 /-DK 40111 -9.698000000000001E-005 1.00000000E-037 /d1 50011 -1.647300000000000E-005 1.00000000E-037 /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_v73v9 10022 1.207731000000000E+004 1.00000000E-037 /A 20022 2.764503305683854E+003 1.00000000E+000 /B 30022 2.247254241430596E+003 1.00000000E+000 /C 222 -5.071120000000001E-004 1.00000000E-037 /-DJ 1122 -3.957700000000002E-003 1.00000000E-037 /-DJK 2022 -1.082600000000000E-002 1.00000000E-037 /-DK 40122 -9.714400000000000E-005 1.00000000E-037 /d1 50022 -1.927500000000000E-005 1.00000000E-037 /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 4.723186639133688E+005 1.00000000E+005 /E_2v7v9 600001 1.160631239321448E+003 1.00000000E-002 /Gc 600101 -3.150000000000001E-003 1.00000000E-037 /GcJ 601001 -3.053000000000000E-002 1.00000000E-037 /GcK 600012 -6.991985339295211E+002 1.00000000E+002 /Gc 600112 1.460000000000005E-003 1.00000000E-037 /GcJ 601012 1.870000000000000E-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 4.493120187367813E+005 1.00000000E+003 /Fermi 101 -2.777000000000000E-001 1.00000000E-037 /FermiJ 1001 -2.772880000000000E+001 1.00000000E-037 /FermiK 12 -3.154330846594440E+005 1.00000000E+003 /Fermi 112 3.513000000000001E-001 1.00000000E-037 /FermiJ 1012 1.803000000000000E+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 ABC's of 0,1 and both DE's and F's floated ! ! RMS ERROR= 17.86060 17.86043 ! 35ClONO2: 0-5v9, 1-v73v9, 2-2v7v9 Thu Jun 12 19:42:09 2008 66 1089 11 0 0.0000E+000 1.5000E+003 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.162200369430153E+004 1.00000000E+000 /A 20000 2.777157119347129E+003 1.00000000E+000 /B 30000 2.279726797559882E+003 1.00000000E+000 /C 200 -5.419390000000004E-004 1.00000000E-037 /-DJ 1100 -3.838970000000001E-003 1.00000000E-037 /-DJK 2000 -4.429000000000002E-003 1.00000000E-037 /-DK 40100 -9.476300000000001E-005 1.00000000E-037 /d1 50000 -1.435100000000000E-005 1.00000000E-037 /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 -7.470710834220789E+005 1.00000000E+005 /E_5v9 10011 1.183389915373732E+004 1.00000000E+000 /A 20011 2.769857289838237E+003 1.00000000E+000 /B 30011 2.262240466510307E+003 1.00000000E+000 /C 211 -5.231470000000004E-004 1.00000000E-037 /-DJ 1111 -3.880520000000001E-003 1.00000000E-037 /-DJK 2011 -6.005000000000003E-003 1.00000000E-037 /-DK 40111 -9.698000000000001E-005 1.00000000E-037 /d1 50011 -1.647300000000000E-005 1.00000000E-037 /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_v73v9 10022 1.207731000000000E+004 1.00000000E-037 /A 20022 2.764452300000000E+003 1.00000000E-037 /B 30022 2.246609720000000E+003 1.00000000E-037 /C 222 -5.071120000000001E-004 1.00000000E-037 /-DJ 1122 -3.957700000000002E-003 1.00000000E-037 /-DJK 2022 -1.082600000000000E-002 1.00000000E-037 /-DK 40122 -9.714400000000000E-005 1.00000000E-037 /d1 50022 -1.927500000000000E-005 1.00000000E-037 /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 4.788237258778568E+005 1.00000000E+005 /E_2v7v9 600001 1.160520000000000E+003 1.00000000E-037 /Gc 600101 -3.150000000000001E-003 1.00000000E-037 /GcJ 601001 -3.053000000000000E-002 1.00000000E-037 /GcK 600012 -7.482000000000002E+002 1.00000000E-037 /Gc 600112 1.460000000000005E-003 1.00000000E-037 /GcJ 601012 1.870000000000000E-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 4.642623968803012E+005 1.00000000E+003 /Fermi 101 -2.777000000000000E-001 1.00000000E-037 /FermiJ 1001 -2.772880000000000E+001 1.00000000E-037 /FermiK 12 -3.207703625212209E+005 1.00000000E+003 /Fermi 112 3.513000000000001E-001 1.00000000E-037 /FermiJ 1012 1.803000000000000E+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 ! !------------------------------------------------------------------------------- !------------------------------------------------------------------------------- ! Constants as below, still fixed ! with EBJ lines of 12.VI.2008 (8 bad lines) ! ! RMS ERROR= 72.08333 72.08333 !------------------------------------------------------------------------------- ! ! ZK: enhanced prediction, 5v9 and v=1 are excellent, v=2 appreciably worse ! but just visible (with the help of RAHB lines) ! 35ClONO2: 0-5v9, 1-v73v9, 2-2v7v9 Mon Jun 02 11:37:37 2008 66 2 1 0 0.0000E+000 2.5000E+005 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.162397700000000E+004 1.00000000E-037 /A 20000 2.776906100000000E+003 1.00000000E-037 /B 30000 2.279217200000000E+003 1.00000000E-037 /C 200 -5.419390000000004E-004 1.00000000E-037 /-DJ 1100 -3.838970000000001E-003 1.00000000E-037 /-DJK 2000 -4.429000000000002E-003 1.00000000E-037 /-DK 40100 -9.476300000000001E-005 1.00000000E-037 /d1 50000 -1.435100000000000E-005 1.00000000E-037 /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 -7.840440000000000E+005 1.00000000E-037 /E_5v9 10011 1.183606800000000E+004 1.00000000E-037 /A 20011 2.770135100000000E+003 1.00000000E-037 /B 30011 2.262432000000000E+003 1.00000000E-037 /C 211 -5.231470000000004E-004 1.00000000E-037 /-DJ 1111 -3.880520000000001E-003 1.00000000E-037 /-DJK 2011 -6.005000000000003E-003 1.00000000E-037 /-DK 40111 -9.698000000000001E-005 1.00000000E-037 /d1 50011 -1.647300000000000E-005 1.00000000E-037 /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_v73v9 10022 1.207731000000000E+004 1.00000000E-037 /A 20022 2.764452300000000E+003 1.00000000E-037 /B 30022 2.246609720000000E+003 1.00000000E-037 /C 222 -5.071120000000001E-004 1.00000000E-037 /-DJ 1122 -3.957700000000002E-003 1.00000000E-037 /-DJK 2022 -1.082600000000000E-002 1.00000000E-037 /-DK 40122 -9.714400000000000E-005 1.00000000E-037 /d1 50022 -1.927500000000000E-005 1.00000000E-037 /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 4.883540000000000E+005 1.00000000E-037 /E_2v7v9 600001 1.160520000000000E+003 1.00000000E-037 /Gc 600101 -3.150000000000001E-003 1.00000000E-037 /GcJ 601001 -3.053000000000000E-002 1.00000000E-037 /GcK 600012 -7.482000000000001E+002 1.00000000E-037 /Gc 600112 1.460000000000005E-003 1.00000000E-037 /GcJ 601012 1.870000000000000E-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 4.469581400000000E+005 1.00000000E-037 /Fermi 101 -2.777000000000000E-001 1.00000000E-037 /FermiJ 1001 -2.772880000000000E+001 1.00000000E-037 /FermiK 12 -3.102080000000000E+005 1.00000000E-037 /Fermi 112 3.513000000000001E-001 1.00000000E-037 /FermiJ 1012 1.803000000000000E+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 ! !------------------------------------------------------------------------------- !----------------------------------------------------------------------- ! Hyperfine free version derived for prediction purposes from RAHB's ! 355v9 and 35v73v92v7v9 ! ! 5v9 is isotaed from the other two, which are coupled with just one ! constant ! ClONO2 35 5v9 (0) v73v9 (1) 2v7v9 (2) Sun Feb 18 16:43:39 2007 49 2 1 0 0.0000E+000 2.5000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.169399226816190E+004 1.00000000E-037 /A 20000 2.775834342796460E+003 1.00000000E-037 /B 30000 2.274839910432290E+003 1.00000000E-037 /C 200 -5.595211202686880E-004 1.00000000E-037 /-DJ 1100 -2.855941258443261E-003 1.00000000E-037 /-DJK 2000 -1.929120871846860E-002 1.00000000E-037 /-DK 40100 -8.248756521830960E-005 1.00000000E-037 /d1 50000 -2.011787980077600E-005 1.00000000E-037 /d2 300 -4.681862694990754E-010 1.00000000E-037 /HJ 1200 -1.248734118397450E-009 1.00000000E-037 /HJK 2100 -2.324360782193570E-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 -6.505500000000000E+005 1.00000000E-037 /E_5v9 10011 1.186706694511890E+004 1.00000000E-037 /A 20011 2.769897064876270E+003 1.00000000E-037 /B 30011 2.261261204816760E+003 1.00000000E-037 /C 211 -5.414963350725520E-004 1.00000000E-037 /-DJ 1111 -3.007141894496650E-003 1.00000000E-037 /-DJK 2011 -2.214700573233390E-002 1.00000000E-037 /-DK 40111 -8.563082577163983E-005 1.00000000E-037 /d1 50011 -2.133240356653040E-005 1.00000000E-037 /d2 311 -2.179214196960450E-010 1.00000000E-037 /HJ 1211 5.627340712805260E-009 1.00000000E-037 /HJK 2111 -4.484903132426424E-007 1.00000000E-037 /HKJ 3011 1.000000000000000E-025 1.00000000E-037 /HK 40211 1.320804587584220E-010 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_v73v9 10022 1.197834700012490E+004 1.00000000E-037 /A 20022 2.765903232925870E+003 1.00000000E-037 /B 30022 2.252433926644640E+003 1.00000000E-037 /C 222 -4.678264141373694E-004 1.00000000E-037 /-DJ 1122 -5.769328263739804E-003 1.00000000E-037 /-DJK 2022 1.000000000000000E-025 1.00000000E-037 /-DK 40122 -1.211516768744140E-004 1.00000000E-037 /d1 50022 -1.074201324851600E-005 1.00000000E-037 /d2 322 1.000000000000000E-025 1.00000000E-037 /HJ 1222 1.000000000000000E-025 1.00000000E-037 /HJK 2122 1.000000000000000E-025 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 6.966938950000000E+005 1.00000000E-037 /E_2v7v9 620012 1.354258064290780E-002 1.00000000E-037 ! !-----------------------------------------------------------------------