Maximum Displacement
0.056470 0.001800 NO
RMS Displacement
0.014132 0.001200 NO
Predicted change in Energy=-1.659919D-03
Optimization
stopped.
-- Number of steps exceeded, NStep=
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 =
-0.0023
!
! R2
R(1,5)
1.003 -DE/DX
=
0.0
!
! R3
R(1,6)
1.003 -DE/DX
=
0.0
!
! R4
R(1,7)
2.9817 -DE/DX =
-0.0009
!
! R5
R(1,9)
3.0732 -DE/DX =
-0.001
!
! R6
R(2,4)
3.9997 -DE/DX =
-0.0029
!
! R7
R(2,7)
0.9737 -DE/DX
=
0.0004
!
! R8
R(2,8)
0.9697 -DE/DX
=
0.0007
!
! R9
R(3,9)
0.9722 -DE/DX =
-0.0013
!
! R10
R(3,10)
0.9664 -DE/DX =
-0.0001
!
! R11
R(3,11)
1.7428 -DE/DX
=
0.0002
!
! R12
R(4,8)
4.4728 -DE/DX =
-0.0008
!
! R13
R(4,11)
0.981 -DE/DX
=
0.0003
!
! R14
R(4,12)
0.9659 -DE/DX
=
0.0
!
! A1
A(3,1,5)
99.0096 -DE/DX
=
0.0
!
! A2
A(3,1,6)
99.0096 -DE/DX
=
0.0
!
! A3
A(3,1,7)
68.5648 -DE/DX
=
0.0
!
! A4
A(5,1,6)
104.9845 -DE/DX =
-0.0007
!
! A5
A(5,1,7)
60.6293 -DE/DX =
-0.0003
!
! A6
A(5,1,9)
101.859 -DE/DX
=
0.0001
!
! A7
A(6,1,7)
60.6293 -DE/DX =
-0.0003
!
! A8
A(6,1,9)
101.859 -DE/DX
=
0.0001
!
! A9
A(7,1,9)
73.3866 -DE/DX
=
0.0
!
! A10
A(4,2,7)
3.2523 -DE/DX
=
0.001
!
! A11
A(7,2,8)
110.0485 -DE/DX
=
0.0001
!
! A12
A(1,3,10)
126.5996 -DE/DX
=
0.0001
!
! A13
A(1,3,11)
96.7028 -DE/DX =
-0.0001
!
! A14
A(9,3,10)
111.1913 -DE/DX =
-0.0001
!
! A15
A(9,3,11)
112.1111 -DE/DX
=
0.0001
!
! A16
A(10,3,11)
136.6976 -DE/DX
=
0.0
!
! A17
A(2,4,11)
95.2594 -DE/DX =
-0.0002
!
! A18
A(2,4,12)
154.9369 -DE/DX =
-0.0001
!
! A19
A(8,4,11)
106.7444 -DE/DX =
-0.0002
!
! A20
A(8,4,12)
143.4519 -DE/DX =
-0.0001
!
! A21
A(11,4,12)
109.8037 -DE/DX
=
0.0003
!
! A22
L(1,7,2,4,-1)
285.8641 -DE/DX =
-0.0011
!
! A23
L(3,11,4,2,-1)
168.2659 -DE/DX =
-0.0003
!
! A24
L(1,7,2,4,-2)
180.0 -DE/DX
=
0.0
!
! A25
L(3,11,4,2,-2)
180.0 -DE/DX
=
0.0
!
! D1
D(3,1,2,4)
0.0 -DE/DX
=
0.0
!
! D2
D(3,1,2,8)
180.0 -DE/DX
=
0.0
!
! D3
D(5,1,2,4)
102.9058 -DE/DX
=
0.0001
!
! D4
D(5,1,2,8)
-77.0942 -DE/DX
=
0.0001
!
! D5
D(6,1,2,4)
-102.9058 -DE/DX =
-0.0001
!
! D6
D(6,1,2,8)
77.0942 -DE/DX =
-0.0001
!
! D7
D(9,1,2,4)
0.0 -DE/DX
=
0.0
!
! D8
D(9,1,2,8)
180.0 -DE/DX
=
0.0
!
! D9
D(5,1,3,10)
126.5651 -DE/DX
=
0.0004
!
! D10
D(5,1,3,11)
-53.4349 -DE/DX
=
0.0004
!
! D11
D(6,1,3,10)
-126.5651 -DE/DX =
-0.0004
!
! D12
D(6,1,3,11)
53.4349 -DE/DX =
-0.0004
!
! D13
D(7,1,3,10)
180.0 -DE/DX
=
0.0
!
! D14
D(7,1,3,11)
0.0 -DE/DX
=
0.0
!
! D15
D(7,2,4,11)
180.0 -DE/DX
=
0.0
!
! D16
D(7,2,4,12)
0.0 -DE/DX
=
0.0
!
! D17
D(1,3,4,2)
0.0 -DE/DX
=
0.0
!
! D18
D(1,3,4,8)
0.0 -DE/DX
=
0.0
!
! D19
D(1,3,4,12)
180.0 -DE/DX
=
0.0
!
! D20
D(9,3,4,2)
0.0 -DE/DX
=
0.0
!
! D21
D(9,3,4,8)
0.0 -DE/DX
=
0.0
!
! D22
D(9,3,4,12)
180.0 -DE/DX
=
0.0
!
! D23
D(10,3,4,2)
180.0 -DE/DX
=
0.0
!
! D24
D(10,3,4,8)
180.0 -DE/DX
=
0.0
!
! D25
D(10,3,4,12)
0.0 -DE/DX
=
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): <R**2>=
919.2008
Charge= 0.0000
electrons
Dipole moment (field-independent basis,
Debye):
X=
1.8028 Y= -0.6387
Z= 0.0000 Tot=
1.9126
Quadrupole moment (field-independent basis,
Debye-Ang):
XX= -30.6350
YY= -7.6894 ZZ=
-26.4884
XY= -5.0915
XZ= 0.0000 YZ=
0.0000
Traceless Quadrupole moment (field-independent basis,
Debye-Ang):
XX= -9.0307
YY= 13.9149 ZZ=
-4.8841
XY=
-5.0915 XZ= 0.0000
YZ= 0.0000
Octapole moment (field-independent
basis, Debye-Ang**2):
XXX= 53.7799
YYY= -7.6173 ZZZ= 0.0000
XYY= 5.7536
XXY=
-2.5321 XXZ= 0.0000 XZZ=
-7.1177 YZZ= 1.2264
YYZ= 0.0000 XYZ=
0.0000
Hexadecapole moment (field-independent basis,
Debye-Ang**3):
XXXX= -509.3830 YYYY= -156.7525
ZZZZ= -23.2511 XXXY=
30.6051
XXXZ= 0.0000 YYYX=
48.4794 YYYZ= 0.0000 ZZZX=
0.0000
ZZZY= 0.0000
XXYY= -160.2397 XXZZ= -90.8949 YYZZ=
-82.4570
XXYZ= 0.0000
YYXZ= 0.0000 ZZXY=
26.3538
Atom 7 needs variable 8=
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 2010.
Job cpu time: 0 days 1 hours 13 minutes 15.0
seconds.
File lengths (MBytes): RWF= 20
Int= 0 D2E= 0
Chk= 11 Scr= 1
Any insight would be very helpful.
Thanks!