Subject: L

From: [email-masked]
Date: Thu, 11 Jun 1998 10:13:51 +0900

Dear Sir:

        I am sorry for your pain.  Please replay to me for the following thing.

     1  #P MP2/6-31++G* NOPOP OPT=CALCALL FREQ
     2
     3  OH-(H2O)3(H2O) (OH-(H2O)3 IS C3) MP2/6-31++G* FOPT FREQ (moh-w3w.com)
     4
     5  -1 1
     6  O
     7  H 1 R2
     8  X 2 1.0 1 120.0
     9  H 1 R4  2 T4    3  N4
    10  X 4 1.0 1 90.0  2 180.0
    11  O 4 R6  5 T6    1  N6
    12  H 6 R7  4 T7    5  N7
    13  H 1 R8  2 T8    3  N8
    14  X 8 1.0 1 90.0  2 180.0
    15  O 8 R10  9 T10  1  N10
    16  H 10 R11 8 T11  9  N11
    17  H 1  R12 2 T12  3  N12
    18  X 12 1.0 1 90.0 2 180.0
    19  O 12 R14 13 T14 1 N14
    20  H 14 R15 12 T15 13 N15
    21  H 6 R16 4 T16 1 N16
    22  O 6 R17 4 T17 1 N17
    23  H 17 R18 6 T18 4 N18

Key point for optimized structural parameters

------------------------------------------
*
*
*
L(4,12,13)=175.0254
L(4,12,13)=187.3401     <=== I think L(4,12,13) = D(4,12,13,X) ? 
*
*
*
D(14,13,4,3)=19.8277    <==== I can not understand: A(13,12,4)=180 ?