Based on reordered unscaled coordinates ! ! calculation = EFP-1Gly1W-2-mp2.log Energy: -190670.0508813 ! 11 1 0 0 0 0.0000000 0.0000000 0.0000000 15.9949150 ! O3 2 1 0 0 1.2277059 0.0000000 0.0000000 12.0000000 3 2 1 0 1.5141385 125.4691072 0.0000000 12.0000000 4 3 2 1 1.4051544 116.1139050 -11.4063785 15.9949150 ! O2 5 2 3 4 1.1161354 114.4260595 170.0848396 1.0078250 6 3 2 1 1.1127155 105.6295412 115.0246508 1.0078250 7 3 2 1 1.1041118 107.2417416 -132.0695245 1.0078250 8 4 3 2 0.9784178 108.8896399 52.9240562 1.0078250 9 1 2 3 2.8127840 107.9245908 -30.2003089 15.9949150 ! O1 10 9 1 2 0.9745283 24.7688173 172.0981553 1.0078250 11 9 10 1 0.9656013 105.3289916 157.2899719 1.0078250 ! !----------------------------------------------------------------------- ! Parameters !----------------------------------------------------------------------- ! ! --++--++++++++++++++ cccccccccccccccccccc ! ! starting NO OF PARAMETERS TO BE FITTED: 4 atom no., parameter no. 9 1 0 O1-O3 2.8128 atom no., parameter no. 9 2 0 O1-O3-C 107.92 atom no., parameter no. 9 3 0 O1-O3-C-C -30.20 atom no., parameter no. FIX11 3 0 H-O1-H-O3 ! !----------------------------------------------------------------------- ! Constants for the parent + the single H218O !----------------------------------------------------------------------- ! ! ++--++++++++++++++--------------++++++++++++++ ! (0++0-)/2 NO OF CONSTANTS TO BE FITTED: 6 constant,species,value 1 1 5616.601150 parent constant,species,value 2 1 3483.428950 constant,species,value 3 1 2285.792500 older: constant,species,value 1 2 5610.9850 O1 5610.984100 constant,species,value 2 2 3266.8219 3266.822600 constant,species,value 3 2 2191.1701 2191.169200 ! !----------------------------------------------------------------------- ! Isotopic species !----------------------------------------------------------------------- ! ! 18.O1 = atom 9 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 9 4 17.9991315 ! -------------------------------------------------------------------------------