Based on reordered unscaled coordinates ! ! calculation =hf3c-118-1303-mp2.log Energy: -333838.0587603 ! ! 20 1 0 0 0 0.0000000 0.0000000 0.0000000 15.9949150 ! O6 2 1 0 0 1.2248002 0.0000000 0.0000000 12.0000000 3 2 1 0 1.5157147 125.4646071 0.0000000 12.0000000 4 3 2 1 1.4097121 115.2303354 -0.0480284 15.9949150 ! O5 5 2 3 4 1.1163403 114.1665797 179.6048314 1.0078250 6 3 2 1 1.1088596 106.6278959 -125.2973667 1.0078250 7 3 2 1 1.1048547 107.1800819 120.9284738 1.0078250 8 4 3 2 0.9919171 107.6135298 -68.7122846 1.0078250 9 1 2 3 2.9157595 136.9626297 -15.4927363 15.9949150 ! O3 10 9 1 2 0.9733272 4.9027416 -150.9254257 1.0078250 11 9 10 1 0.9775338 102.2395479 -58.3609386 1.0078250 12 9 1 2 2.6891872 97.5413871 87.7528157 15.9949150 ! O2 13 12 9 1 0.9928088 6.1986993 159.6717084 1.0078250 14 12 13 9 0.9648572 105.0651830 118.2785430 1.0078250 15 4 3 2 2.7738766 122.2289704 64.1284337 15.9949150 ! O4 16 15 4 3 0.9810886 7.1501910 109.6198577 1.0078250 17 15 16 4 0.9648352 105.1593321 -153.2048497 1.0078250 18 12 9 1 2.6963032 92.9850880 -32.4041550 15.9949150 ! O1 19 18 12 9 0.9913019 6.2396208 142.3971778 1.0078250 20 18 19 12 0.9656473 104.5470522 -108.4546650 1.0078250 ! !----------------------------------------------------------------------- ! Parameters !----------------------------------------------------------------------- ! ! --++--++++++++++++++ cccccccccccccccccccc ! ! starting NO OF PARAMETERS TO BE FITTED: 14 atom no., parameter no. 9 1 0 O3-O6 2.9158 atom no., parameter no. 12 1 0 O2-O3 2.6892 atom no., parameter no. 15 1 0 O4-O5 2.7739 atom no., parameter no. 18 1 0 O1-O2 2.6963 atom no., parameter no. 9 2 0 O3-O6-C 136.96 atom no., parameter no. 12 2 0 O2-O3-O6 97.54 atom no., parameter no. 15 2 0 O4-O5-C 122.23 atom no., parameter no. 18 2 0 O1-O2-O3 92.99 atom no., parameter no. FIX 9 3 0 atom no., parameter no. FIX12 3 0 atom no., parameter no. FIX15 3 0 atom no., parameter no. 18 3 0 O1-O2-O3-O6 -32.40 atom no., parameter no. FIX14 3 0 atom no., parameter no. FIX20 3 0 ! !----------------------------------------------------------------------- ! Constants for the parent + the four single H218O !----------------------------------------------------------------------- ! ! ++--++++++++++++++--------------++++++++++++++ ! NO OF CONSTANTS TO BE FITTED: 15 constant,species,value 1 1 1297.802230 parent constant,species,value 2 1 969.157910 constant,species,value 3 1 826.206530 constant,species,value 1 2 1266.397240 O1 constant,species,value 2 2 963.957490 constant,species,value 3 2 813.729270 constant,species,value 1 3 1294.111400 O2 constant,species,value 2 3 938.592880 constant,species,value 3 3 802.633070 constant,species,value 1 4 1279.653210 O3 constant,species,value 2 4 957.529000 constant,species,value 3 4 814.887560 constant,species,value 1 5 1251.594980 O4 constant,species,value 2 5 964.719690 constant,species,value 3 5 810.223910 ! !----------------------------------------------------------------------- ! Isotopic species !----------------------------------------------------------------------- ! ! 18.O1 = atom 18 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 18 4 17.9991315 ! ! 18.O2 = atom 12 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 12 4 17.9991315 ! ! 18.O3 = atom 9 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 9 4 17.9991315 ! ! 18.O4 = atom 15 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 15 4 17.9991315 ! ! -------------------------------------------------------------------------------