Sent to CCL by: "Safiya Ess Amer" [amersaf85---yahoo.com]
Dear CCL Subscribers
I have a problem with Gaussian 03 software. The output ending with
"Inaccurate quadrature in CalDSu.
Error termination via Lnk1e in C:\G03W\l401.exe at Sun Mar 11 09:53:00 2018.
Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds.
File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 1 Scr=
1"
I am studying a system of H2 adsorption on NaCl unit cell. The input file is:
#T b3lyp gen
Theta=90/Z=2.4A/H2 on NaCl unit cell
0 2
Na
Cl 1 B1
Na 2 B2 1 A1
Cl 1 B3 3 A2 2 D1
Na 1 B4 3 A3 2 D2
Cl 1 B5 5 A4 3 D3
Na 1 B6 5 A5 3 D4
Cl 1 B7 7 A6 5 D5
Na 1 B8 7 A7 5 D6
Cl 1 B9 7 A8 5 D7
Na 1 B10 7 A9 5 D8
Cl 11 B11 1 A10 7 D9
Na 1 B12 7 A11 5 D10
Cl 13 B13 1 A12 7 D11
Na 1 B14 7 A13 5 D12
Cl 15 B15 1 A14 7 D13
Na 15 B16 1 A15 7 D14
Cl 11 B17 1 A16 7 D15
Na 15 B18 1 A17 7 D16
Cl 11 B19 1 A18 7 D17
Na 19 B20 15 A19 1 D18
Cl 13 B21 1 A20 7 D19
Na 13 B22 1 A21 7 D20
Cl 15 B23 1 A22 7 D21
Na 15 B24 1 A23 7 D22
Cl 17 B25 15 A24 1 D23
Na 11 B26 1 A25 7 D24
X 1 B27 7 A26 15 D25
H 28 B28 1 A27 7 D26
H 28 B29 1 A28 7 D27
B1 2.82000000
B2 2.82000000
B3 2.82000000
B4 3.98808225
B5 2.82000000
B6 3.98808225
B7 2.82000000
B8 3.98808225
B9 2.82000000
B10 3.98808225
B11 2.82000000
B12 3.98808225
B13 2.82000000
B14 3.98808225
B15 2.82000000
B16 3.98808225
B17 2.82000000
B18 3.98808225
B19 2.82000000
B20 3.98808225
B21 2.82000000
B22 3.98808225
B23 2.82000000
B24 3.98808225
B25 2.82000000
B26 3.98808225
B27 2.60000000
B28 0.37000000
B29 0.37000000
A1 90.00000000
A2 45.00000000
A3 90.00000000
A4 45.00000000
A5 90.00000000
A6 45.00000000
A7 90.00000000
A8 90.00000000
A9 120.00000000
A10 90.00000000
A11 120.00000000
A12 90.00000000
A13 60.00000000
A14 90.00000000
A15 60.00000000
A16 90.00000000
A17 90.00000000
A18 135.00000000
A19 120.00000000
A20 135.00000000
A21 120.00000000
A22 135.00000000
A23 120.00000000
A24 90.00000000
A25 120.00000000
A26 90.00000000
A27 90.00000000
A28 90.00000000
D1 180.00000000
D2 180.00000000
D3 180.00000000
D4 180.00000000
D5 180.00000000
D6 180.00000000
D7 -90.00000000
D8 -125.26438968
D9 144.73561032
D10 -54.73561032
D11 35.26438968
D12 -54.73561032
D13 -35.26438968
D14 -70.52877937
D15 -35.26438968
D16 -125.26438968
D17 54.73561032
D18 -54.73561032
D19 -54.73561032
D20 0.00000000
D21 -125.26438968
D22 -70.52877937
D23 -144.73561032
D24 0.00000000
D25 144.73561032
D26 135.00000000
D27 -45.00000000
H 0
6-31G(d,p)
****
Na 0
6-31+G(d)
****
Cl 0
6-31+G(d)
****
Any reply it will be useful.
Regards
Safiya Amer
s.amer||sci.misuratau.edu.ly
amersaf85||yahoo.com
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