(H2O)2...H35Cl: weaker = W Thu May 14 15:13:33 2015 11 39 10 0 0.0000E+000 1.0000E+001 1.0000E+000 1.0000000000 a 4 1 0 ,,,,,,,,,,,,,,,,,, 10000 6.875105570061191E+003 1.00000000E+000 20000 3.198501808615870E+003 1.00000000E+000 30000 2.187707996651750E+003 1.00000000E+000 200 -9.946834961829600E-003 1.00000000E+000 1100 1.110000000000000E-003 1.00000000E-037 2000 -4.690000000000000E-002 1.00000000E-037 40100 -3.265848852214461E-003 1.00000000E+000 41000 -2.063887932652070E-002 1.00000000E+000 110010000 -2.096405958457330E+001 1.00000000E+000 110040000 -9.807171525212311E+000 1.00000000E+000 110610000 -3.610940825713820E+001 1.00000000E+001 ! !------------------------------------------------------------------------------- ! reproducing the old fit ! ! RMS ERROR= 1.49480 1.49480 ! (H2O)2...H35Cl: weaker = W Thu May 14 15:13:33 2015 11 39 10 0 0.0000E+000 1.0000E+001 1.0000E+000 1.0000000000 a 4 1 0 ,,,,,,,,,,,,,,,,,, 10000 6.875105570061191E+003 1.00000000E+000 20000 3.198501808615870E+003 1.00000000E+000 30000 2.187707996651750E+003 1.00000000E+000 200 -9.946834961829600E-003 1.00000000E+000 1100 1.110000000000000E-003 1.00000000E-037 2000 -4.690000000000000E-002 1.00000000E-037 40100 -3.265848852214461E-003 1.00000000E+000 41000 -2.063887932652070E-002 1.00000000E+000 110010000 -2.096405958457330E+001 1.00000000E+000 110040000 -9.807171525212311E+000 1.00000000E+000 110610000 -3.610940825713820E+001 1.00000000E+001 ! !------------------------------------------------------------------------------- ! legacy ! (H2O)2...H35Cl: weaker = W 11 129 10 0 .1000E-11 .3000E+22 .1000E+01 1.0000000000 a 4 1 0 ,,,,,,,,,,,,,,,,,, 10000 .687510557006119E+04 .99999997E+00 20000 .319850180861587E+04 .99999997E+00 30000 .218770799665175E+04 .99999997E+00 200 -.994683496182960E-02 .99999997E+00 1100 .111000000000000E-02 .99999997E-19 2000 -.469000000000000E-01 .99999997E-19 40100 -.326584885221446E-02 .99999997E+00 41000 -.206388793265207E-01 .99999997E+00 110010000 -.209640595845733E+02 .99999997E+00 110040000 -.980717152521231E+01 .99999997E+00 110610000 -.361094082571382E+02 .99999997E+00 ! !-------------------------------------------------------------------------------