From owner-chemistry@ccl.net Tue Jan 4 15:22:00 2011 From: "Close, David M. CLOSED||mail.etsu.edu" To: CCL Subject: CCL:G: help Message-Id: <-43511-110104142723-1854-5eaDfcdjCptoThMd+YeF/A..server.ccl.net> X-Original-From: "Close, David M." Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_9D6140C35ABD534F9C463F41FC3A9CC1298BB346etsums2etsuedu_" Date: Tue, 4 Jan 2011 19:27:01 +0000 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED(_)mail.etsu.edu] --_000_9D6140C35ABD534F9C463F41FC3A9CC1298BB346etsums2etsuedu_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Bilel: There are likely several problems. It is actually fairly difficult to pl= ace water molecules around some molecule. The only hint we have is that yo= u exceeded the number of optimization steps. One solution is to animate th= e steps to see what's happening. For example, you may be close to a realis= tic solution, but the waters are oscillating back and forth in a very shall= ow potential energy surface. Also it depends where you placed the water mo= lecules, and where they ended up. If the waters started out near each othe= r it often happens that they prefer to form a dimer rather than interact in= dividually with the main molecule. Regards, Dave Close > From: owner-chemistry+closed=3D=3Detsu.edu,,ccl.net [mailto:owner-chemistry+= closed=3D=3Detsu.edu,,ccl.net] On Behalf Of Bilel Mansouri bilelmansouri80-,= -yahoo.fr Sent: Tuesday, January 04, 2011 12:52 PM To: Close, David M. Subject: CCL:G: help HI > I'm doing a (what I thought was simple) test job of tow water molecules w= hith supermolecule methode using B3LYP and I use the following input job # opt=3D(modredundant,maxcycles=3D999), Int(Grid=3DULTRAFIN) B3LYP/6-311g g counterpoise=3D2 I have the error message and i use the keyword int=3Dgrid=3Dultrafine Item Value Threshold Converged? Maximum Force 0.000882 0.000450 NO RMS Force 0.000269 0.000300 NO Maximum Displacement 0.056470 0.001800 NO RMS Displacement 0.014132 0.001200 NO Predicted change in Energy=3D-1.659919D-03 Optimization stopped. -- Number of steps exceeded, NStep=3D 100 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- --------------------= ------ ! Name Definition Value Derivative Info. = ! --------------------------------------------------------------------------= ------ ! R1 R(1,3) 3.9996 -DE/DX =3D -0.0023 = ! ! R2 R(1,5) 1.003 -DE/DX =3D 0.0 = ! ! R3 R(1,6) 1.003 -DE/DX =3D 0.0 = ! ! R4 R(1,7) 2.9817 -DE/DX =3D -0.0009 = ! ! R5 R(1,9) 3.0732 -DE/DX =3D -0.001 = ! ! R6 R(2,4) 3.9997 -DE/DX =3D -0.0029 = ! ! R7 R(2,7) 0.9737 -DE/DX =3D 0.0004 = ! ! R8 R(2,8) 0.9697 -DE/DX =3D 0.0007 = ! ! R9 R(3,9) 0.9722 -DE/DX =3D -0.0013 = ! ! R10 R(3,10) 0.9664 -DE/DX =3D -0.0001 = ! ! R11 R(3,11) 1.7428 -DE/DX =3D 0.0002 = ! ! R12 R(4,8) 4.4728 -DE/DX =3D -0.0008 = ! ! R13 R(4,11) 0.981 -DE/DX =3D 0.0003 = ! ! R14 R(4,12) 0.9659 -DE/DX =3D 0.0 = ! ! A1 A(3,1,5) 99.0096 -DE/DX =3D 0.0 = ! ! A2 A(3,1,6) 99.0096 -DE/DX =3D 0.0 = ! ! A3 A(3,1,7) 68.5648 -DE/DX =3D 0.0 = ! ! A4 A(5,1,6) 104.9845 -DE/DX =3D -0.0007 = ! ! A5 A(5,1,7) 60.6293 -DE/DX =3D -0.0003 = ! ! A6 A(5,1,9) 101.859 -DE/DX =3D 0.0001 = ! ! A7 A(6,1,7) 60.6293 -DE/DX =3D -0.0003 = ! ! A8 A(6,1,9) 101.859 -DE/DX =3D 0.0001 = ! ! A9 A(7,1,9) 73.3866 -DE/DX =3D 0.0 = ! ! A10 A(4,2,7) 3.2523 -DE/DX =3D 0.001 = ! ! A11 A(7,2,8) 110.0485 -DE/DX =3D 0.0001 = ! ! A12 A(1,3,10) 126.5996 -DE/DX =3D 0.0001 = ! ! A13 A(1,3,11) 96.7028 -DE/DX =3D -0.0001 = ! ! A14 A(9,3,10) 111.1913 -DE/DX =3D -0.0001 = ! ! A15 A(9,3,11) 112.1111 -DE/DX =3D 0.0001 = ! ! A16 A(10,3,11) 136.6976 -DE/DX =3D 0.0 = ! ! A17 A(2,4,11) 95.2594 -DE/DX =3D -0.0002 = ! ! A18 A(2,4,12) 154.9369 -DE/DX =3D -0.0001 = ! ! A19 A(8,4,11) 106.7444 -DE/DX =3D -0.0002 = ! ! A20 A(8,4,12) 143.4519 -DE/DX =3D -0.0001 = ! ! A21 A(11,4,12) 109.8037 -DE/DX =3D 0.0003 = ! ! A22 L(1,7,2,4,-1) 285.8641 -DE/DX =3D -0.0011 = ! ! A23 L(3,11,4,2,-1) 168.2659 -DE/DX =3D -0.0003 = ! ! A24 L(1,7,2,4,-2) 180.0 -DE/DX =3D 0.0 = ! ! A25 L(3,11,4,2,-2) 180.0 -DE/DX =3D 0.0 = ! ! D1 D(3,1,2,4) 0.0 -DE/DX =3D 0.0 = ! ! D2 D(3,1,2,8) 180.0 -DE/DX =3D 0.0 = ! ! D3 D(5,1,2,4) 102.9058 -DE/DX =3D 0.0001 = ! ! D4 D(5,1,2,8) -77.0942 -DE/DX =3D 0.0001 = ! ! D5 D(6,1,2,4) -102.9058 -DE/DX =3D -0.0001 = ! ! D6 D(6,1,2,8) 77.0942 -DE/DX =3D -0.0001 = ! ! D7 D(9,1,2,4) 0.0 -DE/DX =3D 0.0 = ! ! D8 D(9,1,2,8) 180.0 -DE/DX =3D 0.0 = ! ! D9 D(5,1,3,10) 126.5651 -DE/DX =3D 0.0004 = ! ! D10 D(5,1,3,11) -53.4349 -DE/DX =3D 0.0004 = ! ! D11 D(6,1,3,10) -126.5651 -DE/DX =3D -0.0004 = ! ! D12 D(6,1,3,11) 53.4349 -DE/DX =3D -0.0004 = ! ! D13 D(7,1,3,10) 180.0 -DE/DX =3D 0.0 = ! ! D14 D(7,1,3,11) 0.0 -DE/DX =3D 0.0 = ! ! D15 D(7,2,4,11) 180.0 -DE/DX =3D 0.0 = ! ! D16 D(7,2,4,12) 0.0 -DE/DX =3D 0.0 = ! ! D17 D(1,3,4,2) 0.0 -DE/DX =3D 0.0 = ! ! D18 D(1,3,4,8) 0.0 -DE/DX =3D 0.0 = ! ! D19 D(1,3,4,12) 180.0 -DE/DX =3D 0.0 = ! ! D20 D(9,3,4,2) 0.0 -DE/DX =3D 0.0 = ! ! D21 D(9,3,4,8) 0.0 -DE/DX =3D 0.0 = ! ! D22 D(9,3,4,12) 180.0 -DE/DX =3D 0.0 = ! ! D23 D(10,3,4,2) 180.0 -DE/DX =3D 0.0 = ! ! D24 D(10,3,4,8) 180.0 -DE/DX =3D 0.0 = ! ! D25 D(10,3,4,12) 0.0 -DE/DX =3D 0.0 = ! --------------------------------------------------------------------------= ------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.184505 0.000000 0.154984 2 8 0 0.033034 0.000000 2.881640 3 8 0 4.161469 0.000000 0.583652 4 8 0 4.011921 0.000000 3.292071 5 1 0 -0.032703 -0.765799 0.712955 6 1 0 -0.032703 0.765799 0.712955 7 1 0 0.995253 0.000000 3.035531 8 1 0 -0.438867 0.000000 3.727326 9 1 0 3.261177 0.000000 0.215677 10 1 0 4.826475 0.000000 -0.117892 11 1 0 4.189967 0.000000 2.324276 12 1 0 4.842678 0.000000 3.787965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.730860 0.000000 3 O 4.000000 4.724906 0.000000 4 O 4.948780 4.000000 2.712545 0.000000 5 H 0.972090 2.300862 4.265472 4.857702 0.000000 6 H 0.972090 2.300862 4.265472 4.857702 1.531598 7 H 2.992467 0.974448 4.004577 3.027557 2.652829 8 H 3.626323 0.968439 5.571875 4.472020 3.136535 9 H 3.077270 4.186678 0.972590 3.166673 3.418096 10 H 4.649983 5.654580 0.966641 3.505901 4.988824 11 H 4.555168 4.194133 1.740858 0.984036 4.584076 12 H 5.907378 4.894293 3.275922 0.967506 5.814764 6 7 8 9 10 6 H 0.000000 7 H 2.652829 0.000000 8 H 3.136535 1.592257 0.000000 9 H 3.418096 3.617456 5.101177 0.000000 10 H 4.988824 4.962090 6.519933 1.600445 0.000000 11 H 4.584076 3.272932 4.836802 2.304093 2.523753 12 H 5.814764 3.920311 5.281894 3.906711 3.905890 11 12 11 H 0.000000 12 H 1.602627 0.000000 Stoichiometry H8O4 Framework group CS[SG(H6O4),X(H2)] Deg. of freedom 20 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.501070 0.069787 0.000000 2 8 0 -0.827351 2.227623 0.000000 3 8 0 0.782472 -2.214584 0.000000 4 8 0 2.445684 -0.071777 0.000000 5 1 0 -2.299150 0.633470 0.765799 6 1 0 -2.299150 0.633470 -0.765799 7 1 0 0.000000 1.712804 0.000000 8 1 0 -0.629035 3.175540 0.000000 9 1 0 -0.138519 -1.901999 0.000000 10 1 0 0.824466 -3.180313 0.000000 11 1 0 1.945446 -0.919177 0.000000 12 1 0 3.398064 -0.242189 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6566956 1.7161673 1.1744164 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Electronic spatial extent (au): =3D 919.2008 Charge=3D 0.0000 electrons Dipole moment (field-independent basis, Debye): X=3D 1.8028 Y=3D -0.6387 Z=3D 0.0000 Tot=3D 1.912= 6 Quadrupole moment (field-independent basis, Debye-Ang): XX=3D -30.6350 YY=3D -7.6894 ZZ=3D -26.4884 XY=3D -5.0915 XZ=3D 0.0000 YZ=3D 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX=3D -9.0307 YY=3D 13.9149 ZZ=3D -4.8841 XY=3D -5.0915 XZ=3D 0.0000 YZ=3D 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX=3D 53.7799 YYY=3D -7.6173 ZZZ=3D 0.0000 XYY=3D 5.753= 6 XXY=3D -2.5321 XXZ=3D 0.0000 XZZ=3D -7.1177 YZZ=3D 1.226= 4 YYZ=3D 0.0000 XYZ=3D 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=3D -509.3830 YYYY=3D -156.7525 ZZZZ=3D -23.2511 XXXY=3D 30.605= 1 XXXZ=3D 0.0000 YYYX=3D 48.4794 YYYZ=3D 0.0000 ZZZX=3D 0.000= 0 ZZZY=3D 0.0000 XXYY=3D -160.2397 XXZZ=3D -90.8949 YYZZ=3D -82.457= 0 XXYZ=3D 0.0000 YYXZ=3D 0.0000 ZZXY=3D 26.3538 Atom 7 needs variable 8=3D 0.9744477035 but is 0.9720898606 Input z-matrix variables are not compatible with final structure. FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Error termination request processed by link 9999. Error termination via Lnk1e in C:\G03W\l9999.exe at Thu Nov 04 19:09:35 20= 10. Job cpu time: 0 days 1 hours 13 minutes 15.0 seconds. File lengths (MBytes): RWF=3D 20 Int=3D 0 D2E=3D 0 Chk=3D = 11 Scr=3D 1 Any insight would be very helpful. Thanks! --_000_9D6140C35ABD534F9C463F41FC3A9CC1298BB346etsums2etsuedu_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Bilel:

  There are likely seve= ral problems.  It is actually fairly difficult to place water molecule= s around some molecule.  The only hint we have is that you exceeded th= e number of optimization steps.  One solution is to animate the steps = to see what’s happening.  For example, you may be close to a rea= listic solution, but the waters are oscillating back and forth in a very sh= allow potential energy surface.  Also it depends where you placed the = water molecules, and where they ended up.  If the waters started out n= ear each other it often happens that they prefer to form a dimer rather tha= n interact individually with the main molecule.

  Regards, Dave Close

 

From: owner-chemistry+closed=3D=3Detsu.edu,,ccl.net [mailto:owner-chemis= try+closed=3D=3Detsu.edu,,ccl.net] On Behalf Of Bilel Mansouri bilelm= ansouri80-,-yahoo.fr
Sent: Tuesday, January 04, 2011 12:52 PM
= To: Close, David M.
Subject: CCL:G: help=

 

 

 

 <= /p>

 

 



HI
> I'm doing a (what I tho= ught was simple) test job of tow water molecules whith supermolec= ule methode using B3LYP

= and I use the following input job

# opt=3D(modredundant,maxcycles=3D9= 99), Int(Grid=3DULTRAFIN)  B3LYP/6-311g

g counterpoise=3D2=
I have the error message  and i use the keyword int=3D= grid=3Dultrafine

 <= /o:p>

 

      Item   &nb= sp;           Value =     Threshold  Converged?
 Maximum Force &= nbsp;          0.000882 &= nbsp;   0.000450     NO
 RMS &n= bsp;   Force         = ;   0.000269     0.000300   &n= bsp; NO

Maximum Displacement&nbs= p;    0.056470     0.001800  &= nbsp;  NO
 RMS     Displacement &nbs= p;   0.014132     0.001200   &= nbsp; NO
 Predicted change in Energy=3D-1.659919D-03
 Opti= mization stopped.
    -- Number of steps exceeded,  = NStep=3D 100
    -- Flag reset to prevent archiving.
&= nbsp;           &nbs= p;            &= nbsp; ----------------------------
      &= nbsp;           &nbs= p;        ! Non-Optimized Parameters !            &= nbsp;           &nbs= p;  ! (Angstroms and Degrees)  !
 -----------------------= ---            =             &nb= sp;   --------------------------
 ! Name  Definition=             &nb= sp; Value          Derivative = Info.           &nbs= p;    !
 -------------------------------------------= -------------------------------------
 ! R1    R(1,3= )            &n= bsp;     3.9996      &nbs= p;  -DE/DX =3D   -0.0023      =         !
 ! R2   = ; R(1,5)           &= nbsp;      1.003     &nbs= p;    -DE/DX =3D    0.0   &nbs= p;             = !
 ! R3    R(1,6)      = ;            1.003&n= bsp;         -DE/DX =3D  =   0.0           = ;      !
 ! R4    R(1,7)&nb= sp;            =      2.9817       &n= bsp; -DE/DX =3D   -0.0009      &nbs= p;       !
 ! R5    R(= 1,9)            = ;      3.0732      &= nbsp;  -DE/DX =3D   -0.001     &nbs= p;         !
 ! R6 &nb= sp;  R(2,4)          = ;        3.9997    &= nbsp;    -DE/DX =3D   -0.0029   &nb= sp;          !
 ! R7&n= bsp;   R(2,7)        &nbs= p;         0.9737   =       -DE/DX =3D    0.0004 &nb= sp;            !
=  ! R8    R(2,8)      &nbs= p;           0.9697 =         -DE/DX =3D    0.0= 007            =   !
 ! R9    R(3,9)    &nbs= p;             = 0.9722         -DE/DX =3D &nbs= p; -0.0013           = ;   !
 ! R10   R(3,10)    &= nbsp;            0.9= 664         -DE/DX =3D   = -0.0001           &n= bsp;  !
 ! R11   R(3,11)    &nbs= p;            1.7428=          -DE/DX =3D  &nbs= p; 0.0002           =    !
 ! R12   R(4,8)    &nb= sp;            = 4.4728         -DE/DX =3D &nb= sp; -0.0008          &nbs= p;   !
 ! R13   R(4,11)    =              0.= 981          -DE/DX =3D &= nbsp;  0.0003         &nb= sp;    !
 ! R14   R(4,12)   = ;            &n= bsp; 0.9659         -DE/DX =3D = ;   0.0         &nbs= p;       !
 ! A1    A(= 3,1,5)           &nb= sp;   99.0096         -DE= /DX =3D    0.0       &nbs= p;         !
 ! A2 &nb= sp;  A(3,1,6)         &nb= sp;     99.0096      &nbs= p;  -DE/DX =3D    0.0     &nbs= p;           !
 != A3    A(3,1,7)       &nb= sp;       68.5648    &nbs= p;    -DE/DX =3D    0.0   &nbs= p;             = !
 ! A4    A(5,1,6)     &nb= sp;        104.9845   &nb= sp;     -DE/DX =3D   -0.0007   = ;           !
 ! = A5    A(5,1,7)       &nbs= p;       60.6293     = ;    -DE/DX =3D   -0.0003    &= nbsp;         !
 ! A6 =    A(5,1,9)         =      101.859       &= nbsp;  -DE/DX =3D    0.0001    &nbs= p;         !
 ! A7 &nb= sp;  A(6,1,7)         &nb= sp;     60.6293      &nbs= p;  -DE/DX =3D   -0.0003      =         !
 ! A8   = ; A(6,1,9)           = ;   101.859         = -DE/DX =3D    0.0001      &nb= sp;       !
 ! A9    A= (7,1,9)           &n= bsp;   73.3866         -D= E/DX =3D    0.0       &nb= sp;         !
 ! A10 &= nbsp; A(4,2,7)          &= nbsp;     3.2523      &nb= sp;  -DE/DX =3D    0.001     &= nbsp;         !
 ! A11 = ;  A(7,2,8)          = ;    110.0485        = ; -DE/DX =3D    0.0001      &n= bsp;       !
 ! A12   A(1,3= ,10)            = ; 126.5996         -DE/DX =3D =    0.0001         &n= bsp;    !
 ! A13   A(1,3,11)  &n= bsp;           96.7028&nb= sp;        -DE/DX =3D   -0.000= 1            &n= bsp; !
 ! A14   A(9,3,10)     &n= bsp;       111.1913    &n= bsp;    -DE/DX =3D   -0.0001   &nbs= p;          !
 ! A15&n= bsp;  A(9,3,11)         &= nbsp;   112.1111         = -DE/DX =3D    0.0001      &nbs= p;       !
 ! A16   A(10,3,= 11)            136.6= 976         -DE/DX =3D  &= nbsp; 0.0           =       !
 ! A17   A(2,4,11) =              95= .2594         -DE/DX =3D  = ; -0.0002           =    !
 ! A18   A(2,4,12)    =          154.9369   =       -DE/DX =3D   -0.0001  &n= bsp;           !
 = ;! A19   A(8,4,11)        = ;     106.7444       = ;  -DE/DX =3D   -0.0002      &= nbsp;       !
 ! A20   A(8,= 4,12)           &nbs= p; 143.4519         -DE/DX =3D = ;  -0.0001          =     !
 ! A21   A(11,4,12)   = ;         109.8037   = ;      -DE/DX =3D    0.0003 &n= bsp;            ! ! A22   L(1,7,2,4,-1)      &= nbsp;  285.8641         -DE/DX= =3D   -0.0011        &nb= sp;     !
 ! A23   L(3,11,4,2,-1)&nbs= p;       168.2659    &nbs= p;    -DE/DX =3D   -0.0003    =           !
 ! A24&nbs= p;  L(1,7,2,4,-2)         180.= 0            -DE/DX = =3D    0.0        &n= bsp;        !
 ! A25  = L(3,11,4,2,-2)        180.0  =           -DE/DX =3D &nbs= p;  0.0          &nb= sp;      !
 ! D1    D(3,1,2= ,4)            =   0.0           = ; -DE/DX =3D    0.0       = ;          !
 ! D2&nbs= p;   D(3,1,2,8)        &n= bsp;   180.0         = ;   -DE/DX =3D    0.0     = ;            !
&n= bsp;! D3    D(5,1,2,4)      &n= bsp;     102.9058      &n= bsp;  -DE/DX =3D    0.0001     = ;         !
 ! D4 &nbs= p;  D(5,1,2,8)         &n= bsp;  -77.0942         -DE/DX = =3D    0.0001        = ;      !
 ! D5    D(6,1,2,4= )           -102.9058&nbs= p;        -DE/DX =3D   -0.0001=             &nb= sp; !
 ! D6    D(6,1,2,8)    &nb= sp;        77.0942   &nbs= p;     -DE/DX =3D   -0.0001   =            !
 ! D= 7    D(9,1,2,4)       &nb= sp;      0.0      &n= bsp;     -DE/DX =3D    0.0  &n= bsp;            = ;  !
 ! D8    D(9,1,2,8)    = ;        180.0    &n= bsp;       -DE/DX =3D    0.0&n= bsp;            = ;    !
 ! D9    D(5,1,3,10) &nbs= p;         126.5651  &nbs= p;      -DE/DX =3D    0.0004 &= nbsp;            ! ! D10   D(5,1,3,11)      &n= bsp;    -53.4349       &n= bsp; -DE/DX =3D    0.0004      = ;        !
 ! D11   D(= 6,1,3,10)          -126.5651&n= bsp;        -DE/DX =3D   -0.00= 04            &= nbsp; !
 ! D12   D(6,1,3,11)     = ;       53.4349     =     -DE/DX =3D   -0.0004    &n= bsp;         !
 ! D13 =   D(7,1,3,10)         &nb= sp; 180.0           = -DE/DX =3D    0.0       =           !
 ! D14&nbs= p;  D(7,1,3,11)         &= nbsp;   0.0         =    -DE/DX =3D    0.0     =             !
&nb= sp;! D15   D(7,2,4,11)       &= nbsp;   180.0        &nbs= p;   -DE/DX =3D    0.0    &nbs= p;            !
&= nbsp;! D16   D(7,2,4,12)       = ;      0.0      &nbs= p;     -DE/DX =3D    0.0  &nbs= p;            &= nbsp; !
 ! D17   D(1,3,4,2)     =          0.0    = ;        -DE/DX =3D    0.= 0            &n= bsp;    !
 ! D18   D(1,3,4,8)  &= nbsp;           0.0 =            -DE/DX =3D&nbs= p;   0.0         &nb= sp;       !
 ! D19   D(1,3,= 4,12)           180.0&nbs= p;           -DE/DX =3D&n= bsp;   0.0         &= nbsp;       !
 ! D20   D(9,= 3,4,2)           &nb= sp;  0.0          &n= bsp; -DE/DX =3D    0.0      &n= bsp;          !
 ! D21=    D(9,3,4,8)        &nbs= p;     0.0       &nb= sp;    -DE/DX =3D    0.0   &nb= sp;            = !
 ! D22   D(9,3,4,12)     &nbs= p;     180.0       &= nbsp;    -DE/DX =3D    0.0   &= nbsp;           &nbs= p; !
 ! D23   D(10,3,4,2)     &n= bsp;     180.0       = ;     -DE/DX =3D    0.0   = ;            &n= bsp; !
 ! D24   D(10,3,4,8)     =       180.0      &nb= sp;     -DE/DX =3D    0.0  &nb= sp;            =   !
 ! D25   D(10,3,4,12)    &nb= sp;       0.0     &n= bsp;      -DE/DX =3D    0.0 &n= bsp;            = ;   !
 --------------------------------------------------= ------------------------------
 GradGradGradGradGradGradGradGradGra= dGradGradGradGradGradGradGradGradGrad

           =             &nb= sp;  Input orientation:        = ;            &n= bsp;    
 ------------------------------------= ---------------------------------
 Center     A= tomic     Atomic      &nb= sp;       Coordinates (Angstroms)
 Nu= mber     Number      Type = ;             X=            Y  &= nbsp;        Z
 ----------------= -----------------------------------------------------
   = 1          8   = ;          0   =      0.184505    0.000000  &nb= sp; 0.154984
    2      &nb= sp;   8         &nbs= p;   0        0.033034 &n= bsp;  0.000000    2.881640
    3 = ;         8    =          0    &= nbsp;   4.161469    0.000000    0.5= 83652
    4       &nbs= p;  8           = ;  0        4.011921  &nb= sp; 0.000000    3.292071
    5  =         1     &= nbsp;       0     &n= bsp; -0.032703   -0.765799    0.712955
 &n= bsp;  6          1 &= nbsp;           0 &n= bsp;     -0.032703    0.765799 &nbs= p;  0.712955
    7     &nbs= p;    1         = ;    0        0.995253&nb= sp;   0.000000    3.035531
    8=           1   &= nbsp;         0   &n= bsp;   -0.438867    0.000000    3.7= 27326
    9       &nbs= p;  1           = ;  0        3.261177  &nb= sp; 0.000000    0.215677
   10   = ;       1      =        0      &= nbsp; 4.826475    0.000000   -0.117892
 &n= bsp; 11          1  =            0  &= nbsp;     4.189967    0.000000 &nbs= p;  2.324276
   12      &nb= sp;   1         &nbs= p;   0        4.842678 &n= bsp;  0.000000    3.787965
 -------------------= --------------------------------------------------
   &nb= sp;            =     Distance matrix (angstroms):
    =             &nb= sp;   1          2&n= bsp;         3   &nb= sp;      4      &nbs= p;   5
     1  O    0.= 000000
     2  O    2.730860&nbs= p;  0.000000
     3  O    4= .000000   4.724906   0.000000
   &nbs= p; 4  O    4.948780   4.000000   2.= 712545   0.000000
     5  H &nbs= p;  0.972090   2.300862   4.265472   4.8= 57702   0.000000
     6  H  = ;  0.972090   2.300862   4.265472   4.85= 7702   1.531598
     7  H  =   2.992467   0.974448   4.004577   3.027= 557   2.652829
     8  H  &= nbsp; 3.626323   0.968439   5.571875   4.4720= 20   3.136535
     9  H  &n= bsp; 3.077270   4.186678   0.972590   3.16667= 3   3.418096
    10  H    4= .649983   5.654580   0.966641   3.505901 = ;  4.988824
    11  H    4.55516= 8   4.194133   1.740858   0.984036  = ; 4.584076
    12  H    5.907378 = ;  4.894293   3.275922   0.967506   5.81= 4764
           &= nbsp;        6    &n= bsp;     7       &nb= sp;  8          9 &n= bsp;       10
     6&n= bsp; H    0.000000
     7  H&nbs= p;   2.652829   0.000000
     8&= nbsp; H    3.136535   1.592257   0.00000= 0
     9  H    3.418096 &nb= sp; 3.617456   5.101177   0.000000
   = ; 10  H    4.988824   4.962090   6.= 519933   1.600445   0.000000
    11&n= bsp; H    4.584076   3.272932   4.836802=    2.304093   2.523753
    12  H=     5.814764   3.920311   5.281894 =   3.906711   3.905890
      = ;             1= 1         12
    = 11  H    0.000000
    12  H = ;   1.602627   0.000000
 Stoichiometry &nb= sp;  H8O4
 Framework group  CS[SG(H6O4),X(H2)]
 D= eg. of freedom    20
 Full point group  &n= bsp;            = ;  CS
 Largest Abelian subgroup     &= nbsp;   CS      NOp   2
&nb= sp;Largest concise Abelian subgroup CS      NOp&nb= sp;  2
          =             &nb= sp;  Standard orientation:       &n= bsp;            = ;    
 ---------------------------------------= ------------------------------
 Center     Atom= ic     Atomic       =        Coordinates (Angstroms)
 Numbe= r     Number      Type &n= bsp;            X&nb= sp;          Y  &nbs= p;        Z
 -------------------= --------------------------------------------------
    1&= nbsp;         8   &n= bsp;         0   &nb= sp;   -2.501070    0.069787    0.00= 0000
    2        = ;  8           =   0       -0.827351    2.= 227623    0.000000
    3   =        8      &= nbsp;      0      &n= bsp; 0.782472   -2.214584    0.000000
 &nb= sp;  4          8 &n= bsp;           0 &nb= sp;      2.445684   -0.071777  = ;  0.000000
    5      = ;    1         =     0       -2.299150 &nb= sp;  0.633470    0.765799
    6 =          1    &= nbsp;        0    &n= bsp;  -2.299150    0.633470   -0.765799
&n= bsp;   7          1&= nbsp;            0&n= bsp;       0.000000    1.71280= 4    0.000000
    8    = ;      1       =       0       -0.629= 035    3.175540    0.000000
  &n= bsp; 9          1  &= nbsp;          0  &n= bsp;    -0.138519   -1.901999    0.= 000000
   10        &n= bsp; 1           &nb= sp; 0        0.824466   -3.180= 313    0.000000
   11    &n= bsp;     1       &nb= sp;     0        1.9= 45446   -0.919177    0.000000
   12&n= bsp;         1   &nb= sp;         0   &nbs= p;    3.398064   -0.242189    0.000= 000
 --------------------------------------------------------------= -------
 Rotational constants (GHZ):      = 3.6566956      1.7161673    &n= bsp; 1.1744164

 ********= **************************************************************

       = ;     Population analysis using the SCF density.

 *****************************= *****************************************

 Electronic spatial extent (au):  <R**2>=3D&nb= sp;  919.2008
 Charge=3D     0.0000 electr= ons
 Dipole moment (field-independent basis, Debye):
  = ;  X=3D     1.8028    Y=3D &nb= sp;  -0.6387    Z=3D     0.0000&nbs= p; Tot=3D     1.9126
 Quadrupole moment (field-= independent basis, Debye-Ang):
   XX=3D   -30.6350&n= bsp;  YY=3D    -7.6894   ZZ=3D   -2= 6.4884
   XY=3D    -5.0915   XZ=3D&nb= sp;    0.0000   YZ=3D     0.00= 00
 Traceless Quadrupole moment (field-independent basis, Debye-Ang= ):
   XX=3D    -9.0307   YY=3D &= nbsp;  13.9149   ZZ=3D    -4.8841
 &n= bsp; XY=3D    -5.0915   XZ=3D   &nb= sp; 0.0000   YZ=3D     0.0000
 Octapo= le moment (field-independent basis, Debye-Ang**2):
  XXX=3D &n= bsp;  53.7799  YYY=3D    -7.6173  ZZZ=3D = ;    0.0000  XYY=3D     5.7536
&= nbsp; XXY=3D    -2.5321  XXZ=3D    = 0.0000  XZZ=3D    -7.1177  YZZ=3D  &nbs= p;  1.2264
  YYZ=3D     0.0000  XYZ= =3D     0.0000
 Hexadecapole moment (field-inde= pendent basis, Debye-Ang**3):
 XXXX=3D  -509.3830 YYYY=3D = ; -156.7525 ZZZZ=3D   -23.2511 XXXY=3D    30.6051<= br> XXXZ=3D     0.0000 YYYX=3D    4= 8.4794 YYYZ=3D     0.0000 ZZZX=3D   &nbs= p; 0.0000
 ZZZY=3D     0.0000 XXYY=3D  -16= 0.2397 XXZZ=3D   -90.8949 YYZZ=3D   -82.4570
 X= XYZ=3D     0.0000 YYXZ=3D     0.000= 0 ZZXY=3D    26.3538
 Atom   7 needs varia= ble   8=3D   0.9744477035 but is    0.97= 20898606
 Input z-matrix variables are not compatible with final st= ructure.


 FAULTILY F= AULTLESS, ICILY REGULAR, SPLENDIDLY NULL...
    &nbs= p;      MAUDE BY TENNYSON
 Error terminati= on request processed by link 9999.
 Error termination via Lnk1e in = C:\G03W\l9999.exe at Thu Nov 04 19:09:35 2010.
 Job cpu time: = 0 days  1 hours 13 minutes 15.0 seconds.
 File lengths (MByte= s):  RWF=3D     20 Int=3D    &= nbsp; 0 D2E=3D      0 Chk=3D   &nbs= p; 11 Scr=3D      1

 Any insight would be v= ery helpful.

 Thanks!

 

= --_000_9D6140C35ABD534F9C463F41FC3A9CC1298BB346etsums2etsuedu_--