Thanks, Niri, with your help it looks a lot less complicated.
Here is my try for P(Me)3
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Chemical Shielding Tensors (GIAO, in ppm)
-----------------------------------------
Grid integrated density: 42.000015081313
Requested integration accuracy: 0.10E-06
NWChem CPHF Module
------------------
scftype = RHF
nclosed = 21
nopen = 0
variables = 1281
# of vectors = 3
tolerance = 0.10D-03
level shift = 0.00D+00
max iterations = 50
max subspace = 30
Integral file = ./molecule.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 47 Max. records in file = 27313
No. of bits per label = 8 No. of bits per value = 64
#quartets = 4.513D+05 #integrals = 5.434D+06 #direct = 0.0% #cached =100.0%
File balance: exchanges= 2 moved= 11 time= 0.0
Grid integrated density: 42.000015081313
Requested integration accuracy: 0.10E-06
SCF residual: 1.4943092224402321E-004
Iterative solution of linear equations
No. of variables 1281
No. of equations 3
Maximum subspace 30
Iterations 50
Convergence 1.0D-04
Start time 40.0
iter nsub residual time
---- ------ -------- ---------
1 3 4.48D-01 47.1
2 6 2.25D-02 55.3
3 9 9.19D-04 62.1
4 12 1.91D-05 68.9
Parallel integral file used 127 records with 0 large values
Wrote CPHF data to ./molecule.shieldcphf
Calc. par tensor-> nonrel
Atom: 1 P
Diamagnetic
968.1936 -0.0016 -0.0002
-0.0016 968.2032 0.0038
-0.0002 0.0038 961.6820
Paramagnetic
-529.1638 -0.0271 -0.2429
-0.0271 -529.0450 0.3423
-0.2429 0.3423 -549.2152
Total Shielding Tensor
439.0298 -0.0287 -0.2431
-0.0287 439.1582 0.3460
-0.2431 0.3460 412.4668
isotropic = 430.2183
anisotropy = 13.4277
Principal Components and Axis System
1 2 3
439.1701 439.0247 412.4601
1 -0.2249 0.9743 0.0091
2 0.9743 0.2250 -0.0129
3 0.0147 -0.0060 0.9999
Task times cpu: 62.7s wall: 68.4s
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: 378 378 1.76e+06 3846 6.15e+05 100 0 569
number of processes/call 1.02e+00 1.67e+00 1.10e+00 1.94e+00 0.00e+00
bytes total: 1.69e+08 6.63e+06 1.38e+08 1.05e+06 0.00e+00 4.55e+03
bytes remote: 1.07e+08 2.13e+06 1.01e+08 -3.86e+05 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 744952 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 26 51
current total bytes 0 0
maximum total bytes 30913032 22515096
maximum total K-bytes 30914 22516
maximum total M-bytes 31 23
And I'm expecting a shift at about -62 ppm relative to 85% H3PO4. Is there any analysis tool to extract such values from my outputs? Can you show me how to do it?
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