adf:nicsgh1and2
**** G H O S T : Gh(1)
COORDINATES (ANGSTROMS)
-------------------------------------
2.4257 0.0000 1.0000
Internal NMR numbering of atoms: Gh(25)
================================================================================
=== PARAMAGNETIC NMR SHIELDING TENSORS (ppm)
=== paramagnetic b^(1) tensor === paramagnetic u^(1) tensor
----------------------------------- -----------------------------------
0.000 0.000 0.000 -3.336 0.000 -32.748
0.000 0.000 0.000 0.000 -0.646 0.000
0.000 0.000 0.000 -32.748 0.000 -70.095
----------------------------------- -----------------------------------
isotropic = 0.000 isotropic = -24.692
=== paramagnetic s^(1) tensor === paramagnetic gauge tensor
----------------------------------- -----------------------------------
0.987 0.000 26.310 0.000 0.000 8.346
0.000 1.181 0.000 0.000 0.000 0.000
26.310 0.000 74.518 8.346 0.000 31.993
----------------------------------- -----------------------------------
isotropic = 25.562 isotropic = 10.664
***********************************
CARTESIAN AXIS REPRESENTATION
==== total paramagnetic tensor
-----------------------------------
-2.349 0.000 1.909
0.000 0.535 0.000
1.909 0.000 36.415
-----------------------------------
isotropic = 11.534
***********************************
-----------------------------------
PRINCIPAL AXIS REPRESENTATION
==== Principal components:
-2.443 0.535 36.509
==== Principal Axis System:
0.999 0.000 0.049
0.000 1.000 0.000
-0.049 0.000 0.999
-----------------------------------
================================================================================
=== DIAMAGNETIC NMR SHIELDING TENSORS (ppm)
=== diamagnetic core tensor === diamagnetic valence tensor
----------------------------------- -----------------------------------
0.000 0.000 0.000 3.059 -0.003 1.122
0.000 0.000 0.000 -0.003 0.980 0.004
0.000 0.000 0.000 1.122 0.004 -8.954
----------------------------------- -----------------------------------
isotropic = 0.000 isotropic = -1.638
***********************************
CARTESIAN AXIS REPRESENTATION
==== total diamagnetic tensor
-----------------------------------
3.059 -0.003 1.122
-0.003 0.980 0.004
1.122 0.004 -8.954
-----------------------------------
isotropic = -1.638
***********************************
-----------------------------------
PRINCIPAL AXIS REPRESENTATION
==== Principal components:
-9.058 0.980 3.163
==== Principal Axis System:
-0.092 -0.001 -0.996
0.000 -1.000 0.001
0.996 0.000 -0.092
-----------------------------------
================================================================================
=== TOTAL NMR SHIELDING TENSOR (ppm)
***********************************
CARTESIAN AXIS REPRESENTATION
==== total shielding tensor
-----------------------------------
0.709 -0.003 3.031
-0.003 1.515 0.004
3.031 0.004 27.461
-----------------------------------
isotropic = 9.895
***********************************
-----------------------------------
PRINCIPAL AXIS REPRESENTATION
==== Principal components:
0.370 1.515 27.800
==== Principal Axis System:
-0.994 0.003 0.111
-0.003 -1.000 0.000
0.111 0.000 0.994
-----------------------------------
################################################################################
********************************************************************************
**** G H O S T : Gh(2)
COORDINATES (ANGSTROMS)
-------------------------------------
0.0000 0.0000 1.0000
Internal NMR numbering of atoms: Gh(26)
================================================================================
=== PARAMAGNETIC NMR SHIELDING TENSORS (ppm)
=== paramagnetic b^(1) tensor === paramagnetic u^(1) tensor
----------------------------------- -----------------------------------
0.000 0.000 0.000 -4.561 0.000 -0.001
0.000 0.000 0.000 0.000 -0.124 0.000
0.000 0.000 0.000 -0.001 0.000 -93.383
----------------------------------- -----------------------------------
isotropic = 0.000 isotropic = -32.689
=== paramagnetic s^(1) tensor === paramagnetic gauge tensor
----------------------------------- -----------------------------------
1.028 0.000 0.002 0.000 0.000 -0.002
0.000 0.870 0.000 0.000 0.000 0.000
0.002 0.000 96.702 -0.002 0.000 38.733
----------------------------------- -----------------------------------
isotropic = 32.867 isotropic = 12.911
***********************************
CARTESIAN AXIS REPRESENTATION
==== total paramagnetic tensor
-----------------------------------
-3.533 0.000 -0.001
0.000 0.746 0.000
-0.001 0.000 42.052
-----------------------------------
isotropic = 13.088
***********************************
-----------------------------------
PRINCIPAL AXIS REPRESENTATION
==== Principal components:
-3.533 0.746 42.052
==== Principal Axis System:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
-----------------------------------
================================================================================
=== DIAMAGNETIC NMR SHIELDING TENSORS (ppm)
=== diamagnetic core tensor === diamagnetic valence tensor
----------------------------------- -----------------------------------
0.000 0.000 0.000 4.548 0.000 0.001
0.000 0.000 0.000 0.000 1.408 0.000
0.000 0.000 0.000 0.001 0.000 -8.513
----------------------------------- -----------------------------------
isotropic = 0.000 isotropic = -0.852
***********************************
CARTESIAN AXIS REPRESENTATION
==== total diamagnetic tensor
-----------------------------------
4.548 0.000 0.001
0.000 1.408 0.000
0.001 0.000 -8.513
-----------------------------------
isotropic = -0.852
***********************************
-----------------------------------
PRINCIPAL AXIS REPRESENTATION
==== Principal components:
-8.513 1.408 4.548
==== Principal Axis System:
0.000 0.000 1.000
0.000 1.000 0.000
1.000 0.000 0.000
-----------------------------------
================================================================================
=== TOTAL NMR SHIELDING TENSOR (ppm)
***********************************
CARTESIAN AXIS REPRESENTATION
==== total shielding tensor
-----------------------------------
1.015 0.000 0.000
0.000 2.154 0.000
0.000 0.000 33.539
-----------------------------------
isotropic = 12.236
***********************************
-----------------------------------
PRINCIPAL AXIS REPRESENTATION
==== Principal components:
1.015 2.154 33.539
==== Principal Axis System:
1.000 0.000 0.000
0.000 -1.000 0.000
0.000 0.000 1.000
-----------------------------------
adf/nicsgh1and2.txt · 最后更改: 2023/06/02 19:06 由 liu.jun