NMR Shielding Tensors not reported.

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Hi All,

I don't see NMR shielding tensors reported.

INPUT FILE:

echo

start molecule

title "Title"
charge 0

geometry units angstroms print xyz autosym
  C       -4.53410        3.28480        2.55420
N -3.12950 0.85200 2.55420
C -3.12960 3.28480 2.55420
C -2.42730 2.06840 2.55420
N -1.02280 2.06840 2.55420
C -0.32060 3.28490 2.55420
C -1.02290 4.50120 2.55420
N -2.42750 4.50120 2.55420
C -5.23640 2.06840 2.55420
C -4.53410 0.85200 2.55420
C -5.23640 -0.36430 2.55420
C -6.64100 -0.36420 2.55420
C -7.34330 0.85210 2.55420
N -6.64090 2.06850 2.55420
H -5.08580 4.24040 2.55420
H 0.78280 3.28490 2.55420
H -0.47120 5.45680 2.55420
H -4.68470 -1.31990 2.55420
H -7.19270 -1.31980 2.55420
H -8.44660 0.85210 2.55420
end

basis
 * library 6-31G**
end

dft
 xc b3lyp
mult 1
end

task dft property

property
shielding
end


Output information (I have truncated the output file information, pasted only last 50 lines).

   Multipole analysis of the density
---------------------------------

    L   x y z        total         alpha         beta         nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000

    1   1 0 0      0.028027      0.014014      0.014014      0.000000
1 0 1 0 0.232814 0.116407 0.116407 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000

    2   2 0 0    -64.678056   -249.211392   -249.211392    433.744728
2 1 1 0 -4.338930 3.294053 3.294053 -10.927036
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -38.255972 -1100.442167 -1100.442167 2162.628362
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -59.312638 -29.656319 -29.656319 0.000000


Task  times  cpu:      797.8s     wall:      798.5s


                               NWChem Input Module
-------------------


Summary of allocated global arrays


 No active global arrays



                        GA Statistics for process    0
------------------------------

      create   destroy   get      put      acc     scatter   gather  read&inc
calls: 194 194 5.20e+05 1.81e+04 3.39e+05 0 0 4106
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 8.13e+08 8.66e+07 4.93e+08 0.00e+00 0.00e+00 3.28e+04
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 17971200 bytes

MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:

       allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 23 50
current total bytes 0 0
maximum total bytes 28190768 22523688
maximum total K-bytes 28191 22524
maximum total M-bytes 29 23



Is some thing wrong in my Input file?

Thanks
-Tatireddy

Gets Around
Threads 18
Posts 133
You need to move your property block above "task dft property".


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