(H2O)2...H37Cl: Stronger = 37S Thu May 14 14:55:58 2015 11 31 10 0 0.0000E+000 1.0000E+001 1.0000E+000 1.0000000000 a 4 1 0 ,,,,,,,,,,,,,,,,,, 10000 6.869291137372960E+003 1.00000000E+001 /A 20000 3.114707316893990E+003 1.00000000E+001 /B 30000 2.148100616686170E+003 1.00000000E+001 /C 200 -9.720630807027631E-003 1.00000000E+000 /-DJ 1100 1.110000000000000E-003 1.00000000E-037 /-DJK 2000 -4.510000000000000E-002 1.00000000E-037 /-DK 40100 -3.150176282814390E-003 1.00000000E+000 /-deltaJ 41000 -2.563581363163450E-002 1.00000000E+000 /-deltaK 110010000 -1.698661879343750E+001 1.00000000E+001 /(3/2)X_a 110040000 -7.659874815420860E+000 1.00000000E+001 /X(b-c)/4 110610000 -2.915170083518260E+001 1.00000000E+001 /chi_ab ! !------------------------------------------------------------------------------- ! reproducing the old fit ! ! RMS ERROR= 2.23726 2.23726 ! (H2O)2...H37Cl: Stronger = 37S Thu May 14 14:55:58 2015 11 31 10 0 0.0000E+000 1.0000E+001 1.0000E+000 1.0000000000 a 4 1 0 ,,,,,,,,,,,,,,,,,, 10000 6.869291137372960E+003 1.00000000E+001 /A 20000 3.114707316893990E+003 1.00000000E+001 /B 30000 2.148100616686170E+003 1.00000000E+001 /C 200 -9.720630807027631E-003 1.00000000E+000 /-DJ 1100 1.110000000000000E-003 1.00000000E-037 /-DJK 2000 -4.510000000000000E-002 1.00000000E-037 /-DK 40100 -3.150176282814390E-003 1.00000000E+000 /-deltaJ 41000 -2.563581363163450E-002 1.00000000E+000 /-deltaK 110010000 -1.698661879343750E+001 1.00000000E+001 /(3/2)X_a 110040000 -7.659874815420860E+000 1.00000000E+001 /X(b-c)/4 110610000 -2.915170083518260E+001 1.00000000E+001 /chi_ab ! !------------------------------------------------------------------------------- ! legacy ! (H2O)2...H37Cl: Stronger = 37S 11 150 10 0 .1000E-11 .3000E+22 .1000E+01 1.0000000000 a 4 1 0 ,,,,,,,,,,,,,,,,,, 10000 .686929113737296E+04 .99999997E+19 20000 .311470731689399E+04 .99999997E+19 30000 .214810061668617E+04 .99999997E+19 200 -.972063080702763E-02 .99999997E+00 1100 .111000000000000E-02 .99999997E-19 2000 -.451000000000000E-01 .99999997E-19 40100 -.315017628281439E-02 .99999997E+00 41000 -.256358136316345E-01 .99999997E+00 110010000 -.169866187934375E+02 .99999997E+00 110040000 -.765987481542086E+01 .99999997E+00 110610000 -.291517008351826E+02 .99999997E+00 ! !-------------------------------------------------------------------------------