Based on reordered unscaled coordinates ! ! calculation = hf3c-87-1285-mp2.log Energy: -381346.9241904 ! ! 14 1 0 0 0 0.0000000 0.0000000 0.0000000 15.9949150 ! O4 2 1 0 0 1.2270624 0.0000000 0.0000000 12.0000000 3 2 1 0 1.5139538 125.6964541 0.0000000 12.0000000 4 3 2 1 1.4024941 115.5406750 -5.3969017 15.9949150 ! O3 5 2 3 4 1.1163118 114.4239922 174.9080815 1.0078250 6 3 2 1 1.1109626 106.1481831 121.2808352 1.0078250 7 3 2 1 1.1056733 106.5100396 -125.9684672 1.0078250 8 4 3 2 0.9821137 108.1832937 74.9760920 1.0078250 9 1 2 3 2.8313432 133.3593526 -22.2665984 15.9949150 ! O2 10 9 1 2 0.9781024 11.4617639 98.1355301 1.0078250 11 9 10 1 0.9653981 104.2426371 -69.2417458 1.0078250 12 4 3 2 2.7661985 106.2487465 71.1951309 15.9949150 ! O1 13 12 9 1 0.9834513 14.2178137 -153.1654007 1.0078250 14 12 13 9 0.9654256 105.2455932 138.3139464 1.0078250 ! !----------------------------------------------------------------------- ! Parameters !----------------------------------------------------------------------- ! ! --++--++++++++++++++ cccccccccccccccccccc ! ! starting NO OF PARAMETERS TO BE FITTED: 8 atom no., parameter no. 9 1 0 O2-O4 2.8313 atom no., parameter no. 12 1 0 O1-O3 2.7321 atom no., parameter no. 9 2 0 O2-O4-C 133.36 atom no., parameter no. 12 2 0 O1-O3-C 82.25 atom no., parameter no. FIX 9 3 0 O2-O4-C-C -22.27 atom no., parameter no. FIX12 3 0 O1-O3-C-C 71.20 atom no., parameter no. FIX13 2 0 H-O1-O2-O4 14.22 atom no., parameter no. 14 3 0 H-O1-H-O2 138.31 ! !----------------------------------------------------------------------- ! Constants for the parent + the two single H218O !----------------------------------------------------------------------- ! ! ++--++++++++++++++--------------++++++++++++++ ! (0+ + 0-)/2 NO OF CONSTANTS TO BE FITTED: 9 constant,species,value 1 1 3146.681950 parent 0+ 3146.7062 constant,species,value 2 1 1986.497450 1986.5442 constant,species,value 3 1 1425.148725 1425.1404 constant,species,value 1 2 3061.281550 O1 3061.3189 constant,species,value 2 2 1940.987250 1941.0174 constant,species,value 3 2 1390.720600 1390.7172 constant,species,value 1 3 3100.275450 O2 3100.2982 constant,species,value 2 3 1915.817100 1915.8619 constant,species,value 3 3 1382.115550 1382.1005 ! !----------------------------------------------------------------------- ! Isotopic species !----------------------------------------------------------------------- ! ! 18.O1 = atom 12 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 12 4 17.9991315 ! ! 18.O2 = atom 9 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 9 4 17.9991315 ! -------------------------------------------------------------------------------