Based on Reordered unscaled coordinates ! ! calculation = hf3c-34-1221-mp2.log Energy: -381560.2262484 ! ! Atoms reordered for G as the first G in 2g-2w ! 23 1 0 0 0 0.0000000 0.0000000 0.0000000 15.9949150 ! O1 2 1 0 0 1.2275500 0.0000000 0.0000000 12.0000000 3 2 1 0 1.5141432 124.8215070 0.0000000 12.0000000 4 3 2 1 1.4137775 114.8684204 -5.1872995 15.9949150 ! O7 5 2 3 4 1.1145415 114.4852313 175.9911253 1.0078250 6 3 2 1 1.1060629 106.7644084 -130.3000418 1.0078250 7 3 2 1 1.1063338 106.6805577 115.8472625 1.0078250 8 4 3 2 0.9947600 106.1431835 -89.1704124 1.0078250 9 4 3 2 2.7936382 123.7550966 13.5164350 15.9949150 ! O3 10 9 4 3 0.9846280 7.8575782 73.8538051 1.0078250 11 9 10 4 0.9673439 101.8290071 117.9128835 1.0078250 12 9 4 3 2.6986525 90.4642385 -95.9875452 15.9949150 ! O4 13 12 9 4 0.9935988 7.3355385 -145.6400573 1.0078250 14 12 13 9 0.9650708 105.8143712 -179.1720225 1.0078250 15 1 2 3 2.9270824 115.3646921 96.2144881 15.9949150 ! O1 16 15 1 2 0.9702166 27.8090057 140.0438018 1.0078250 17 15 16 1 0.9787139 103.1599214 -72.1947009 1.0078250 18 15 1 2 2.7263757 72.6535980 -5.0545626 15.9949150 ! O6 19 18 15 1 0.9894414 8.5029934 140.8633883 1.0078250 20 18 19 15 0.9654501 105.1788088 -172.0182956 1.0078250 21 18 15 1 2.8084768 86.4459594 -81.1441667 15.9949150 ! O5 22 21 18 15 0.9793771 11.6967951 -124.3310696 1.0078250 23 21 22 18 0.9761327 103.6579474 -73.3082408 1.0078250 ! ! !----------------------------------------------------------------------- ! Parameters !----------------------------------------------------------------------- ! ! --++--++++++++++++++ cccccccccccccccccccc ! ! starting NO OF PARAMETERS TO BE FITTED: 16 atom no., parameter no. 9 1 0 2.7 O3-O7 2.7936 atom no., parameter no. 12 1 0 O3-O4 2.6987 atom no., parameter no. 15 1 0 O1-O2 2.9271 atom no., parameter no. 18 1 0 O2-O6 2.7264 atom no., parameter no. 21 1 0 O5-O6 2.8085 atom no., parameter no. 9 2 0 O3-O7-C 123.75 atom no., parameter no. 12 2 0 O4-O3-O7 90.46 atom no., parameter no. 15 2 0 O2-O1-C 115.36 atom no., parameter no. 18 2 0 O6-O2-O1 72.65 atom no., parameter no. 21 2 0 O5-O6-O2 82.44 atom no., parameter no. FIX 9 3 0 13.51 atom no., parameter no. FIX12 3 0 -95.98 atom no., parameter no. FIX15 3 0 96.21 atom no., parameter no. FIX18 3 0 -5.05 atom no., parameter no. 21 3 0 O5-O6-O2-O1 -81.14 atom no., parameter no. FIX23 3 0 ! !----------------------------------------------------------------------- ! Constants for the parent + the five single H218O !----------------------------------------------------------------------- ! ! ++--++++++++++++++--------------++++++++++++++ ! NO OF CONSTANTS TO BE FITTED: 18 constant,species,value 1 1 1021.944400 parent constant,species,value 2 1 905.491980 new: old: constant,species,value 3 1 753.229900 constant,species,value 1 2 996.649100 O3 O1 constant,species,value 2 2 903.375000 constant,species,value 3 2 739.299900 constant,species,value 1 3 1018.526300 O4 O2 constant,species,value 2 3 884.577100 constant,species,value 3 3 737.557000 constant,species,value 1 4 1003.797690 O5 O3 constant,species,value 2 4 891.414800 constant,species,value 3 4 752.984300 constant,species,value XXX 1 5 995.606100 O6 O4 constant,species,value 2 5 904.701400 constant,species,value 3 5 738.997100 constant,species,value 1 6 1009.188800 O2 O5 constant,species,value 2 6 889.904700 constant,species,value 3 6 742.119100 ! !----------------------------------------------------------------------- ! Isotopic species !----------------------------------------------------------------------- ! ! 18.O3 = atom 9 (previous O1) ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 9 4 17.9991315 ! ! 18.O4 = atom 12 (previous O1) ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 12 4 17.9991315 ! ! 18.O5 = atom 21 (previous O1) ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 21 4 17.9991315 ! ! 18.O6 = atom 18 (previous O1) ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 18 4 17.9991315 ! ! 18.O2 = atom 15 (previous O1) ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 15 4 17.9991315 ! ! -------------------------------------------------------------------------------