@ccp-nc/crystvis-js 0.6.1 → 0.7.1

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (64) hide show
  1. package/.mocharc.yml +4 -0
  2. package/.vscode/settings.json +5 -1
  3. package/CHANGELOG.md +54 -16
  4. package/README.md +75 -2
  5. package/audit.txt +12 -25
  6. package/changes.txt +1 -26
  7. package/demo/demo.css +15 -10
  8. package/demo/index.html +32 -5
  9. package/demo/main.js +149 -42
  10. package/lib/formats/magres.js +156 -1
  11. package/lib/model.js +31 -0
  12. package/lib/modelview.js +24 -0
  13. package/lib/render.js +97 -2
  14. package/lib/selbox.js +18 -4
  15. package/lib/visualizer.js +237 -1
  16. package/outdated.txt +9 -12
  17. package/package.json +7 -5
  18. package/test/data/hf_mu_test.magres +62 -0
  19. package/test/data/hf_test.magres +61 -0
  20. package/test/data/optimized_muon_65-hf.magres +1424 -0
  21. package/test/loader.js +115 -1
  22. package/test/model.js +118 -0
  23. package/test/setup-dom.cjs +147 -0
  24. package/test/visualizer.js +475 -0
  25. package/docs/data/search.json +0 -1
  26. package/docs/fonts/Inconsolata-Regular.ttf +0 -0
  27. package/docs/fonts/OpenSans-Regular.ttf +0 -0
  28. package/docs/fonts/WorkSans-Bold.ttf +0 -0
  29. package/docs/index.html +0 -10
  30. package/docs/lib_model.module_js-AtomImage.html +0 -3
  31. package/docs/lib_model.module_js-BondImage.html +0 -3
  32. package/docs/lib_model.module_js-Model.html +0 -3
  33. package/docs/lib_model.module_js.html +0 -3
  34. package/docs/lib_modelview.module_js-ModelView.html +0 -12
  35. package/docs/lib_modelview.module_js.html +0 -3
  36. package/docs/lib_visualizer.module_js-CrystVis.html +0 -3
  37. package/docs/lib_visualizer.module_js.html +0 -3
  38. package/docs/model.js.html +0 -2160
  39. package/docs/modelview.js.html +0 -449
  40. package/docs/scripts/core.js +0 -726
  41. package/docs/scripts/core.min.js +0 -23
  42. package/docs/scripts/resize.js +0 -90
  43. package/docs/scripts/search.js +0 -265
  44. package/docs/scripts/search.min.js +0 -6
  45. package/docs/scripts/third-party/Apache-License-2.0.txt +0 -202
  46. package/docs/scripts/third-party/fuse.js +0 -9
  47. package/docs/scripts/third-party/hljs-line-num-original.js +0 -369
  48. package/docs/scripts/third-party/hljs-line-num.js +0 -1
  49. package/docs/scripts/third-party/hljs-original.js +0 -5171
  50. package/docs/scripts/third-party/hljs.js +0 -1
  51. package/docs/scripts/third-party/popper.js +0 -5
  52. package/docs/scripts/third-party/tippy.js +0 -1
  53. package/docs/scripts/third-party/tocbot.js +0 -672
  54. package/docs/scripts/third-party/tocbot.min.js +0 -1
  55. package/docs/styles/clean-jsdoc-theme-base.css +0 -1159
  56. package/docs/styles/clean-jsdoc-theme-dark.css +0 -412
  57. package/docs/styles/clean-jsdoc-theme-light.css +0 -482
  58. package/docs/styles/clean-jsdoc-theme-scrollbar.css +0 -30
  59. package/docs/styles/clean-jsdoc-theme-without-scrollbar.min.css +0 -1
  60. package/docs/styles/clean-jsdoc-theme.min.css +0 -1
  61. package/docs/tutorial-Events.html +0 -13
  62. package/docs/tutorial-Queries.html +0 -16
  63. package/docs/tutorial-ThreejsMigration.html +0 -25
  64. package/docs/visualizer.js.html +0 -574
package/test/data/optimized_muon_65-hf.magres ADDED
@@ -0,0 +1,1424 @@
1
+ #$magres-abinitio-v1.0
2
+ # See http://www.ccpnc.ac.uk/pmwiki.php/CCPNC/Fileformat for format definition and code samples and libraries
3
+ [calculation]
4
+ calc_code CASTEP
5
+ calc_code_version 25.1
6
+ calc_code_hgversion a000408f0 Castep251_branch Tue Mar 11 13:44:46 2025 +0000
7
+ calc_code_platform linux_x86_64_gfortran10
8
+ calc_name optimized_muon_65-hf
9
+ calc_comment
10
+ calc_xcfunctional RSCAN
11
+ calc_cutoffenergy 800.00000000 eV
12
+ calc_pspot H 1|0.6|13|15|17|10(qc=8)
13
+ calc_pspot C 2|1.4|10|12|13|20:21(qc=7)
14
+ calc_pspot N 2|1.1|14|16|18|20:21(qc=7)
15
+ calc_pspot O 2|1.1|17|20|23|20:21(qc=8)
16
+ calc_pspot S 3|1.8|5|6|7|30:31:32
17
+ calc_pspot Fe 3|2.4|2.4|1.0|8|9|10|40:41:32U2U2(qc=5.5)
18
+ calc_pspot Br 2|2.0|5|6|7|40:41(qc=6)
19
+ calc_pspot H:Mu 1|0.6|13|15|17|10(qc=8)
20
+ calc_kpoint_mp_grid 2 1 1
21
+ calc_kpoint_mp_offset 0.00000000 0.00000000 0.00000000
22
+ [/calculation]
23
+ [atoms]
24
+ units lattice Angstrom
25
+ lattice 7.6921999999999997E+00 0.0000000000000000E+00 0.0000000000000000E+00 1.7840530000000001E+00 1.0675960000000000E+01 0.0000000000000000E+00 7.2313499999999997E-01 2.9434380000000000E+00 1.0810124000000000E+01
26
+ units atom Angstrom
27
+ symmetry x,y,z
28
+ atom H H 1 6.2085837924378007E+00 5.3689841463473043E+00 1.0055955196099164E+01
29
+ atom H H 2 7.4769626639259190E+00 4.5528394483962069E+00 1.0972606923550584E+01
30
+ atom H H 3 8.4335335257950845E+00 7.8775470815923363E+00 8.7217235651529812E+00
31
+ atom H H 4 6.8314057233713594E+00 7.1481308130603018E+00 8.5659424703085492E+00
32
+ atom H H 5 1.0367629576644893E+01 7.3048180903782454E+00 8.9406160046700709E+00
33
+ atom H H 6 8.6209432884356083E+00 5.3484113694846558E+00 1.2349385512559211E+01
34
+ atom H H 7 1.1881121022841237E+01 8.2122960132480269E+00 1.0775669638091966E+01
35
+ atom H H 8 1.0768719120330996E+01 5.4177151893483613E+00 1.3523370419654364E+01
36
+ atom H H 9 4.0126531527181628E+00 8.0868607199679730E+00 7.8289967446584752E-01
37
+ atom H H 10 2.8217312795083318E+00 8.9431025458116196E+00 -1.9815879893475816E-01
38
+ atom H H 11 1.6464264408507294E+00 5.7001823815988386E+00 2.0794995103267340E+00
39
+ atom H H 12 3.2790782537731631E+00 6.3503543918427141E+00 2.2357903516308171E+00
40
+ atom H H 13 -2.6053014580173439E-01 6.2630436398383740E+00 1.7394575600436997E+00
41
+ atom H H 14 1.6263940612296166E+00 8.2555158404057192E+00 -1.5713428637588731E+00
42
+ atom H H 15 -2.3026480082494278E+00 6.1163582020015861E+00 4.6920547133321605E-01
43
+ atom H H 16 -4.6748036981709101E-01 8.1763095969846962E+00 -2.8023255055072984E+00
44
+ atom C C 1 5.9202445360696760E+00 3.0633408688120753E+00 6.4316367465408160E+00
45
+ atom C C 2 7.2351757188095123E+00 4.6992295663764603E+00 4.9794751383743900E+00
46
+ atom C C 3 5.4861270697977975E+00 5.6316054493707330E+00 6.8372215851037561E+00
47
+ atom C C 4 7.2587552824031158E+00 5.0804587393722764E+00 1.0052708693188791E+01
48
+ atom C C 5 7.8910341203785386E+00 6.9375251815098897E+00 8.7009605086189890E+00
49
+ atom C C 6 8.9129295783910596E+00 2.2712984469131405E+00 7.0568859362649219E+00
50
+ atom C C 7 1.0494228520076593E+01 3.8630118455705440E+00 8.6033644207320368E+00
51
+ atom C C 8 1.0152534325035113E+01 4.2099530844619562E+00 6.0143920626930463E+00
52
+ atom C C 9 9.3504972766525700E+00 6.2923790131146209E+00 1.0532449197341911E+01
53
+ atom C C 10 1.0412384872300807E+01 6.9233690311418794E+00 9.9480009487525027E+00
54
+ atom C C 11 9.4744941583454576E+00 5.7667520592276595E+00 1.1843960316411831E+01
55
+ atom C C 12 1.1701701347457588E+01 7.1312008500092601E+00 1.0656462640598075E+01
56
+ atom C C 13 1.0693498021660487E+01 5.8368874435747200E+00 1.2532322581056327E+01
57
+ atom C C 14 1.1762039733751795E+01 6.4591782861143567E+00 1.1971905888458817E+01
58
+ atom C C 15 4.2864533721464548E+00 1.0493533060853970E+01 4.3131512321397292E+00
59
+ atom C C 16 2.9760927394391055E+00 8.8751413298893898E+00 5.8072110410628319E+00
60
+ atom C C 17 4.7071654082798915E+00 7.8962641319511606E+00 3.9213235811925609E+00
61
+ atom C C 18 2.9779186938427755E+00 8.4282009026876228E+00 7.4120569740779274E-01
62
+ atom C C 19 2.2312264458938311E+00 6.6140631706174808E+00 2.0966644265536960E+00
63
+ atom C C 20 1.3097693641439427E+00 1.1318980581793854E+01 3.7132130601280235E+00
64
+ atom C C 21 -2.4463903970578679E-01 9.7350742508520334E+00 2.1431825851764823E+00
65
+ atom C C 22 5.4867372042631979E-02 9.3954290203943618E+00 4.7602065734297794E+00
66
+ atom C C 23 8.5570750234095649E-01 7.3018845049348151E+00 2.0107026943653947E-01
67
+ atom C C 24 -2.7209703828441217E-01 6.6836691199490712E+00 7.4643300310140515E-01
68
+ atom C C 25 7.6188483558412534E-01 7.8287630365623047E+00 -1.0902144594943639E+00
69
+ atom C C 26 -1.4535131587383099E+00 6.6154041160826322E+00 2.8620823715340183E-02
70
+ atom C C 27 -4.2057065635842961E-01 7.7758471455255602E+00 -1.8023237188148833E+00
71
+ atom C C 28 -1.5287293654080256E+00 7.1753583294202334E+00 -1.2325221174022432E+00
72
+ atom N N 1 8.0985894930795119E+00 6.2148980308025754E+00 9.8976320986070885E+00
73
+ atom N N 2 2.0748885504685264E+00 7.3393354060696323E+00 8.8965631280043311E-01
74
+ atom O O 1 5.2888691119458660E+00 2.1192160740217170E+00 6.2907045373571844E+00
75
+ atom O O 2 7.5131757838741802E+00 4.7853454549673859E+00 3.8730325482960049E+00
76
+ atom O O 3 4.6203091271406338E+00 6.3798714403042922E+00 6.9173680668721236E+00
77
+ atom O O 4 8.6854129759555168E+00 1.1795259911427738E+00 6.7897535369965869E+00
78
+ atom O O 5 1.1388061330755420E+01 3.7142889528442091E+00 9.3056456608898834E+00
79
+ atom O O 6 1.0786488532692600E+01 4.3731132855303994E+00 5.0765529630934099E+00
80
+ atom O O 7 4.8992751507544181E+00 1.1455272220051997E+01 4.4125737501182352E+00
81
+ atom O O 8 2.6908757687264919E+00 8.8182132140626202E+00 6.9139349441306379E+00
82
+ atom O O 9 5.5571755990993710E+00 7.1340574708702800E+00 3.8100702235832711E+00
83
+ atom O O 10 1.5163494365871528E+00 1.2412520132731673E+01 3.9895033747068158E+00
84
+ atom O O 11 -1.1034600440471551E+00 9.8859008044802223E+00 1.4009332121591052E+00
85
+ atom O O 12 -5.7790297126757884E-01 9.2357345355343821E+00 5.7001186591485364E+00
86
+ atom S S 1 7.3386633406894974E+00 3.7574288512154026E+00 8.7513694624995626E+00
87
+ atom S S 2 8.4305345846152839E+00 6.0886321648188195E+00 7.1306627160268459E+00
88
+ atom S S 3 2.8925571163288408E+00 9.7774211815363046E+00 2.0192671622718388E+00
89
+ atom S S 4 1.7437207500913006E+00 7.4921712260692077E+00 3.6632361792005699E+00
90
+ atom Fe Fe 1 6.8492139831271208E+00 4.5394333906822428E+00 6.6901332877529089E+00
91
+ atom Fe Fe 2 9.1589415568277595E+00 3.9598074577735090E+00 7.4443284120743174E+00
92
+ atom Fe Fe 3 3.3593918527037316E+00 9.0095051236152752E+00 4.0886162368886181E+00
93
+ atom Fe Fe 4 1.0620718749274967E+00 9.6268565915732864E+00 3.3304338560517008E+00
94
+ atom Br Br 1 1.3393915195074584E+01 6.6040918900277088E+00 1.2922892379126585E+01
95
+ atom Br Br 2 -3.1530538822446950E+00 7.0783945020655414E+00 -2.2179251973449778E+00
96
+ atom H:Mu H:Mu 1 4.8426793677503879E+00 6.8201375698180877E+00 1.0011986825237489E+01
97
+ [/atoms]
98
+ [magres]
99
+ [/magres]
100
+ [magres_old]
101
+ ==========================================================================
102
+ Using the following values of the magnetogyric ratio
103
+ H Isotope 1 GAMMA = 2.6752E+08 rad T-1 s-1
104
+ C Isotope 13 GAMMA = 6.7283E+07 rad T-1 s-1
105
+ N Isotope 15 GAMMA = -2.7126E+07 rad T-1 s-1
106
+ O Isotope 17 GAMMA = -3.6281E+07 rad T-1 s-1
107
+ S Isotope 33 GAMMA = 2.0557E+07 rad T-1 s-1
108
+ Fe Isotope 57 GAMMA = 8.6806E+06 rad T-1 s-1
109
+ Br Isotope 81 GAMMA = 7.2498E+07 rad T-1 s-1
110
+ H:Mu User defined. GAMMA = 8.5162E+08 rad T-1 s-1
111
+ ==========================================================================
112
+
113
+ ============
114
+ Atom: H 1
115
+ ============
116
+ H 1 Coordinates 6.209 5.369 10.056 A
117
+
118
+ TOTAL tensor
119
+
120
+ -2.5897 2.2293 0.4459
121
+ 2.2293 0.8275 -0.5108
122
+ 0.4459 -0.5108 0.9140
123
+
124
+ H 1 Eigenvalue A_xx 0.9306
125
+ H 1 Eigenvector A_xx 0.2275 0.1674 0.9593
126
+ H 1 Eigenvalue A_yy 1.9948
127
+ H 1 Eigenvector A_yy -0.4038 -0.8802 0.2494
128
+ H 1 Eigenvalue A_zz -3.7736
129
+ H 1 Eigenvector A_zz 0.8861 -0.4441 -0.1327
130
+
131
+ H 1 Iso: -0.2827 (MHz)
132
+ ============
133
+ Atom: H 2
134
+ ============
135
+ H 2 Coordinates 7.477 4.553 10.973 A
136
+
137
+ TOTAL tensor
138
+
139
+ -4.0759 -0.8354 -1.9220
140
+ -0.8354 1.2096 -1.0705
141
+ -1.9220 -1.0705 2.0437
142
+
143
+ H 2 Eigenvalue A_xx 1.0201
144
+ H 2 Eigenvector A_xx 0.2874 -0.8792 -0.3799
145
+ H 2 Eigenvalue A_yy 2.9895
146
+ H 2 Eigenvector A_yy -0.1868 -0.4405 0.8781
147
+ H 2 Eigenvalue A_zz -4.8323
148
+ H 2 Eigenvector A_zz -0.9394 -0.1814 -0.2908
149
+
150
+ H 2 Iso: -0.2742 (MHz)
151
+ ============
152
+ Atom: H 3
153
+ ============
154
+ H 3 Coordinates 8.434 7.878 8.722 A
155
+
156
+ TOTAL tensor
157
+
158
+ -1.5287 0.8666 -2.3436
159
+ 0.8666 2.2383 0.4849
160
+ -2.3436 0.4849 0.8271
161
+
162
+ H 3 Eigenvalue A_xx 2.2615
163
+ H 3 Eigenvector A_xx -0.4682 0.2468 0.8485
164
+ H 3 Eigenvalue A_yy 2.4315
165
+ H 3 Eigenvector A_yy 0.2806 0.9520 -0.1221
166
+ H 3 Eigenvalue A_zz -3.1562
167
+ H 3 Eigenvector A_zz -0.8379 0.1809 -0.5150
168
+
169
+ H 3 Iso: 0.5122 (MHz)
170
+ ============
171
+ Atom: H 4
172
+ ============
173
+ H 4 Coordinates 6.831 7.148 8.566 A
174
+
175
+ TOTAL tensor
176
+
177
+ 0.1283 -0.3269 0.7907
178
+ -0.3269 3.5750 0.1151
179
+ 0.7907 0.1151 2.2669
180
+
181
+ H 4 Eigenvalue A_xx -0.1645
182
+ H 4 Eigenvector A_xx 0.9456 0.0923 -0.3119
183
+ H 4 Eigenvalue A_yy 2.5274
184
+ H 4 Eigenvector A_yy 0.3138 -0.0064 0.9495
185
+ H 4 Eigenvalue A_zz 3.6071
186
+ H 4 Eigenvector A_zz -0.0856 0.9957 0.0350
187
+
188
+ H 4 Iso: 1.9900 (MHz)
189
+ ============
190
+ Atom: H 5
191
+ ============
192
+ H 5 Coordinates 10.368 7.305 8.941 A
193
+
194
+ TOTAL tensor
195
+
196
+ 48.1846 5.8821 -0.1789
197
+ 5.8821 32.1071 5.8133
198
+ -0.1789 5.8133 18.2612
199
+
200
+ H 5 Eigenvalue A_xx 15.9885
201
+ H 5 Eigenvector A_xx 0.0712 -0.3613 0.9297
202
+ H 5 Eigenvalue A_yy 32.3695
203
+ H 5 Eigenvector A_yy -0.3210 0.8742 0.3643
204
+ H 5 Eigenvalue A_zz 50.1949
205
+ H 5 Eigenvector A_zz -0.9444 -0.3244 -0.0538
206
+
207
+ H 5 Iso: 32.8510 (MHz)
208
+ ============
209
+ Atom: H 6
210
+ ============
211
+ H 6 Coordinates 8.621 5.348 12.349 A
212
+
213
+ TOTAL tensor
214
+
215
+ 37.0680 -7.6309 18.5392
216
+ -7.6309 39.0177 -0.3101
217
+ 18.5392 -0.3101 54.0957
218
+
219
+ H 6 Eigenvalue A_xx 22.7133
220
+ H 6 Eigenvector A_xx -0.8026 -0.3667 0.4705
221
+ H 6 Eigenvalue A_yy 40.7682
222
+ H 6 Eigenvector A_yy -0.2237 0.9162 0.3325
223
+ H 6 Eigenvalue A_zz 66.6999
224
+ H 6 Eigenvector A_zz 0.5530 -0.1616 0.8174
225
+
226
+ H 6 Iso: 43.3938 (MHz)
227
+ ============
228
+ Atom: H 7
229
+ ============
230
+ H 7 Coordinates 11.881 8.212 10.776 A
231
+
232
+ TOTAL tensor
233
+
234
+ -176.4766 -3.1657 -1.7966
235
+ -3.1657 -180.2090 1.4371
236
+ -1.7966 1.4371 -175.3871
237
+
238
+ H 7 Eigenvalue A_xx -172.7206
239
+ H 7 Eigenvector A_xx -0.6468 0.3983 0.6504
240
+ H 7 Eigenvalue A_yy -177.3132
241
+ H 7 Eigenvector A_yy 0.5934 -0.2729 0.7572
242
+ H 7 Eigenvalue A_zz -182.0390
243
+ H 7 Eigenvector A_zz -0.4791 -0.8757 0.0598
244
+
245
+ H 7 Iso: -177.3576 (MHz)
246
+ ============
247
+ Atom: H 8
248
+ ============
249
+ H 8 Coordinates 10.769 5.418 13.523 A
250
+
251
+ TOTAL tensor
252
+
253
+ -24.7652 -3.2957 -0.8575
254
+ -3.2957 -14.4818 0.4539
255
+ -0.8575 0.4539 -14.5642
256
+
257
+ H 8 Eigenvalue A_xx -13.1767
258
+ H 8 Eigenvector A_xx -0.2751 0.8505 0.4483
259
+ H 8 Eigenvalue A_yy -14.8604
260
+ H 8 Eigenvector A_yy 0.0715 -0.4469 0.8917
261
+ H 8 Eigenvalue A_zz -25.7741
262
+ H 8 Eigenvector A_zz -0.9588 -0.2773 -0.0621
263
+
264
+ H 8 Iso: -17.9370 (MHz)
265
+ ============
266
+ Atom: H 9
267
+ ============
268
+ H 9 Coordinates 4.013 8.087 0.783 A
269
+
270
+ TOTAL tensor
271
+
272
+ 0.6912 -0.2959 -0.0748
273
+ -0.2959 -1.7989 -0.2654
274
+ -0.0748 -0.2654 1.1629
275
+
276
+ H 9 Eigenvalue A_xx 0.7218
277
+ H 9 Eigenvector A_xx 0.9878 -0.1256 0.0920
278
+ H 9 Eigenvalue A_yy 1.1915
279
+ H 9 Eigenvector A_yy -0.1023 -0.0779 0.9917
280
+ H 9 Eigenvalue A_zz -1.8581
281
+ H 9 Eigenvector A_zz -0.1174 -0.9890 -0.0898
282
+
283
+ H 9 Iso: 0.0184 (MHz)
284
+ ============
285
+ Atom: H 10
286
+ ============
287
+ H 10 Coordinates 2.822 8.943 -0.198 A
288
+
289
+ TOTAL tensor
290
+
291
+ 0.7845 -0.0897 -0.0051
292
+ -0.0897 -1.6777 -0.1294
293
+ -0.0051 -0.1294 1.1205
294
+
295
+ H 10 Eigenvalue A_xx 0.7877
296
+ H 10 Eigenvector A_xx 0.9993 -0.0364 0.0012
297
+ H 10 Eigenvalue A_yy 1.1265
298
+ H 10 Eigenvector A_yy 0.0029 0.0460 -0.9989
299
+ H 10 Eigenvalue A_zz -1.6869
300
+ H 10 Eigenvector A_zz 0.0363 0.9983 0.0461
301
+
302
+ H 10 Iso: 0.0758 (MHz)
303
+ ============
304
+ Atom: H 11
305
+ ============
306
+ H 11 Coordinates 1.646 5.700 2.079 A
307
+
308
+ TOTAL tensor
309
+
310
+ -0.2017 0.8222 0.9300
311
+ 0.8222 -1.1469 -2.3528
312
+ 0.9300 -2.3528 0.2198
313
+
314
+ H 11 Eigenvalue A_xx 0.2326
315
+ H 11 Eigenvector A_xx 0.9246 0.3649 0.1092
316
+ H 11 Eigenvalue A_yy 2.0190
317
+ H 11 Eigenvector A_yy 0.1290 -0.5697 0.8117
318
+ H 11 Eigenvalue A_zz -3.3805
319
+ H 11 Eigenvector A_zz -0.3584 0.7364 0.5738
320
+
321
+ H 11 Iso: -0.3763 (MHz)
322
+ ============
323
+ Atom: H 12
324
+ ============
325
+ H 12 Coordinates 3.279 6.350 2.236 A
326
+
327
+ TOTAL tensor
328
+
329
+ 0.9738 -0.1611 -0.1794
330
+ -0.1611 -2.0043 -1.9754
331
+ -0.1794 -1.9754 -0.1831
332
+
333
+ H 12 Eigenvalue A_xx 0.9542
334
+ H 12 Eigenvector A_xx 0.8918 -0.2839 0.3524
335
+ H 12 Eigenvalue A_yy 1.1138
336
+ H 12 Eigenvector A_yy -0.4492 -0.4615 0.7650
337
+ H 12 Eigenvalue A_zz -3.2816
338
+ H 12 Eigenvector A_zz 0.0545 0.8405 0.5390
339
+
340
+ H 12 Iso: -0.4045 (MHz)
341
+ ============
342
+ Atom: H 13
343
+ ============
344
+ H 13 Coordinates -0.261 6.263 1.739 A
345
+
346
+ TOTAL tensor
347
+
348
+ -0.0650 0.6881 0.3973
349
+ 0.6881 -0.6626 -0.4681
350
+ 0.3973 -0.4681 1.3060
351
+
352
+ H 13 Eigenvalue A_xx 0.3815
353
+ H 13 Eigenvector A_xx 0.8198 0.5690 -0.0642
354
+ H 13 Eigenvalue A_yy -1.2589
355
+ H 13 Eigenvector A_yy -0.5424 0.8076 0.2314
356
+ H 13 Eigenvalue A_zz 1.4558
357
+ H 13 Eigenvector A_zz 0.1836 -0.1549 0.9707
358
+
359
+ H 13 Iso: 0.1928 (MHz)
360
+ ============
361
+ Atom: H 14
362
+ ============
363
+ H 14 Coordinates 1.626 8.256 -1.571 A
364
+
365
+ TOTAL tensor
366
+
367
+ 0.7315 0.0656 -0.0182
368
+ 0.0656 -0.9690 0.3424
369
+ -0.0182 0.3424 0.8955
370
+
371
+ H 14 Eigenvalue A_xx 0.7339
372
+ H 14 Eigenvector A_xx 0.9988 0.0429 0.0218
373
+ H 14 Eigenvalue A_yy 0.9566
374
+ H 14 Eigenvector A_yy 0.0290 -0.1740 -0.9843
375
+ H 14 Eigenvalue A_zz -1.0324
376
+ H 14 Eigenvector A_zz -0.0384 0.9838 -0.1751
377
+
378
+ H 14 Iso: 0.2194 (MHz)
379
+ ============
380
+ Atom: H 15
381
+ ============
382
+ H 15 Coordinates -2.303 6.116 0.469 A
383
+
384
+ TOTAL tensor
385
+
386
+ -1.7693 -1.6882 -0.1935
387
+ -1.6882 0.2889 0.2390
388
+ -0.1935 0.2390 2.2525
389
+
390
+ H 15 Eigenvalue A_xx 1.1534
391
+ H 15 Eigenvector A_xx -0.4689 0.8423 -0.2658
392
+ H 15 Eigenvalue A_yy 2.3366
393
+ H 15 Eigenvector A_yy -0.1387 0.2269 0.9640
394
+ H 15 Eigenvalue A_zz -2.7179
395
+ H 15 Eigenvector A_zz -0.8723 -0.4889 -0.0105
396
+
397
+ H 15 Iso: 0.2574 (MHz)
398
+ ============
399
+ Atom: H 16
400
+ ============
401
+ H 16 Coordinates -0.467 8.176 -2.802 A
402
+
403
+ TOTAL tensor
404
+
405
+ -0.0515 0.1182 -0.0676
406
+ 0.1182 -0.4210 0.2920
407
+ -0.0676 0.2920 -0.0165
408
+
409
+ H 16 Eigenvalue A_xx -0.0184
410
+ H 16 Eigenvector A_xx 0.9708 0.2254 -0.0822
411
+ H 16 Eigenvalue A_yy 0.1366
412
+ H 16 Eigenvector A_yy -0.0313 0.4585 0.8881
413
+ H 16 Eigenvalue A_zz -0.6073
414
+ H 16 Eigenvector A_zz -0.2378 0.8596 -0.4522
415
+
416
+ H 16 Iso: -0.1630 (MHz)
417
+ ============
418
+ Atom: C 1
419
+ ============
420
+ C 1 Coordinates 5.920 3.063 6.432 A
421
+
422
+ TOTAL tensor
423
+
424
+ -0.1252 0.0274 0.0166
425
+ 0.0274 -0.1049 -0.0495
426
+ 0.0166 -0.0495 -0.3498
427
+
428
+ C 1 Eigenvalue A_xx -0.0818
429
+ C 1 Eigenvector A_xx 0.4937 0.8601 -0.1284
430
+ C 1 Eigenvalue A_yy -0.1367
431
+ C 1 Eigenvector A_yy -0.8648 0.4701 -0.1766
432
+ C 1 Eigenvalue A_zz -0.3615
433
+ C 1 Eigenvector A_zz -0.0916 0.1983 0.9759
434
+
435
+ C 1 Iso: -0.1933 (MHz)
436
+ ============
437
+ Atom: C 2
438
+ ============
439
+ C 2 Coordinates 7.235 4.699 4.979 A
440
+
441
+ TOTAL tensor
442
+
443
+ 0.1926 0.0035 0.0178
444
+ 0.0035 0.3438 -0.1382
445
+ 0.0178 -0.1382 -0.0819
446
+
447
+ C 2 Eigenvalue A_xx -0.1239
448
+ C 2 Eigenvector A_xx -0.0570 0.2833 0.9573
449
+ C 2 Eigenvalue A_yy 0.1937
450
+ C 2 Eigenvector A_yy -0.9983 -0.0247 -0.0522
451
+ C 2 Eigenvalue A_zz 0.3847
452
+ C 2 Eigenvector A_zz 0.0089 -0.9587 0.2842
453
+
454
+ C 2 Iso: 0.1515 (MHz)
455
+ ============
456
+ Atom: C 3
457
+ ============
458
+ C 3 Coordinates 5.486 5.632 6.837 A
459
+
460
+ TOTAL tensor
461
+
462
+ 0.4967 0.0373 0.1213
463
+ 0.0373 0.6652 -0.1400
464
+ 0.1213 -0.1400 0.1968
465
+
466
+ C 3 Eigenvalue A_xx 0.1159
467
+ C 3 Eigenvector A_xx -0.3161 0.2544 0.9140
468
+ C 3 Eigenvalue A_yy 0.5390
469
+ C 3 Eigenvector A_yy -0.9485 -0.0639 -0.3103
470
+ C 3 Eigenvalue A_zz 0.7039
471
+ C 3 Eigenvector A_zz -0.0205 -0.9650 0.2615
472
+
473
+ C 3 Iso: 0.4529 (MHz)
474
+ ============
475
+ Atom: C 4
476
+ ============
477
+ C 4 Coordinates 7.259 5.080 10.053 A
478
+
479
+ TOTAL tensor
480
+
481
+ 3.0962 0.2264 -0.3510
482
+ 0.2264 3.9956 -0.2338
483
+ -0.3510 -0.2338 3.6330
484
+
485
+ C 4 Eigenvalue A_xx 2.9126
486
+ C 4 Eigenvector A_xx 0.9069 -0.1013 0.4090
487
+ C 4 Eigenvalue A_yy 3.5823
488
+ C 4 Eigenvector A_yy -0.2786 0.5840 0.7625
489
+ C 4 Eigenvalue A_zz 4.2300
490
+ C 4 Eigenvector A_zz -0.3161 -0.8054 0.5014
491
+
492
+ C 4 Iso: 3.5749 (MHz)
493
+ ============
494
+ Atom: C 5
495
+ ============
496
+ C 5 Coordinates 7.891 6.938 8.701 A
497
+
498
+ TOTAL tensor
499
+
500
+ -3.2841 -0.0391 -0.2406
501
+ -0.0391 -2.2571 -0.1091
502
+ -0.2406 -0.1091 -2.3340
503
+
504
+ C 5 Eigenvalue A_xx -2.1673
505
+ C 5 Eigenvector A_xx -0.1150 -0.7467 0.6551
506
+ C 5 Eigenvalue A_yy -2.3625
507
+ C 5 Eigenvector A_yy -0.2154 0.6626 0.7174
508
+ C 5 Eigenvalue A_zz -3.3453
509
+ C 5 Eigenvector A_zz -0.9697 -0.0586 -0.2370
510
+
511
+ C 5 Iso: -2.6250 (MHz)
512
+ ============
513
+ Atom: C 6
514
+ ============
515
+ C 6 Coordinates 8.913 2.271 7.057 A
516
+
517
+ TOTAL tensor
518
+
519
+ 0.3187 -0.0287 -0.0220
520
+ -0.0287 0.1980 -0.0258
521
+ -0.0220 -0.0258 0.1068
522
+
523
+ C 6 Eigenvalue A_xx 0.0962
524
+ C 6 Eigenvector A_xx 0.1302 0.2784 0.9516
525
+ C 6 Eigenvalue A_yy 0.2009
526
+ C 6 Eigenvector A_yy 0.1731 0.9387 -0.2983
527
+ C 6 Eigenvalue A_zz 0.3263
528
+ C 6 Eigenvector A_zz -0.9763 0.2036 0.0740
529
+
530
+ C 6 Iso: 0.2078 (MHz)
531
+ ============
532
+ Atom: C 7
533
+ ============
534
+ C 7 Coordinates 10.494 3.863 8.603 A
535
+
536
+ TOTAL tensor
537
+
538
+ 0.3019 -0.0640 -0.0114
539
+ -0.0640 -0.2256 -0.3802
540
+ -0.0114 -0.3802 -0.0496
541
+
542
+ C 7 Eigenvalue A_xx 0.2385
543
+ C 7 Eigenvector A_xx -0.4154 -0.5415 0.7309
544
+ C 7 Eigenvalue A_yy 0.3199
545
+ C 7 Eigenvector A_yy 0.9071 -0.3071 0.2880
546
+ C 7 Eigenvalue A_zz -0.5318
547
+ C 7 Eigenvector A_zz 0.0685 0.7826 0.6187
548
+
549
+ C 7 Iso: 0.0089 (MHz)
550
+ ============
551
+ Atom: C 8
552
+ ============
553
+ C 8 Coordinates 10.153 4.210 6.014 A
554
+
555
+ TOTAL tensor
556
+
557
+ -0.0442 -0.0204 -0.0206
558
+ -0.0204 -0.0282 -0.1361
559
+ -0.0206 -0.1361 -0.4742
560
+
561
+ C 8 Eigenvalue A_xx 0.0135
562
+ C 8 Eigenvector A_xx -0.2409 0.9374 -0.2515
563
+ C 8 Eigenvalue A_yy -0.0463
564
+ C 8 Eigenvector A_yy 0.9690 0.2179 -0.1160
565
+ C 8 Eigenvalue A_zz -0.5139
566
+ C 8 Eigenvector A_zz 0.0539 0.2716 0.9609
567
+
568
+ C 8 Iso: -0.1822 (MHz)
569
+ ============
570
+ Atom: C 9
571
+ ============
572
+ C 9 Coordinates 9.350 6.292 10.532 A
573
+
574
+ TOTAL tensor
575
+
576
+ 77.1963 -1.6633 1.6210
577
+ -1.6633 77.8376 2.8942
578
+ 1.6210 2.8942 74.8254
579
+
580
+ C 9 Eigenvalue A_xx 72.0731
581
+ C 9 Eigenvector A_xx -0.4047 -0.5009 0.7651
582
+ C 9 Eigenvalue A_yy 78.0075
583
+ C 9 Eigenvector A_yy 0.8634 0.0663 0.5001
584
+ C 9 Eigenvalue A_zz 79.7787
585
+ C 9 Eigenvector A_zz -0.3012 0.8630 0.4057
586
+
587
+ C 9 Iso: 76.6197 (MHz)
588
+ ============
589
+ Atom: C 10
590
+ ============
591
+ C 10 Coordinates 10.412 6.923 9.948 A
592
+
593
+ TOTAL tensor
594
+
595
+ -119.6037 1.7597 -0.2597
596
+ 1.7597 -122.2519 -0.9921
597
+ -0.2597 -0.9921 -121.1428
598
+
599
+ C 10 Eigenvalue A_xx -118.5410
600
+ C 10 Eigenvector A_xx 0.8425 0.4699 -0.2633
601
+ C 10 Eigenvalue A_yy -121.0522
602
+ C 10 Eigenvector A_yy -0.3850 0.1834 -0.9045
603
+ C 10 Eigenvalue A_zz -123.4052
604
+ C 10 Eigenvector A_zz -0.3768 0.8634 0.3354
605
+
606
+ C 10 Iso: -120.9995 (MHz)
607
+ ============
608
+ Atom: C 11
609
+ ============
610
+ C 11 Coordinates 9.474 5.767 11.844 A
611
+
612
+ TOTAL tensor
613
+
614
+ -155.5642 0.4367 1.8289
615
+ 0.4367 -159.2436 -1.8365
616
+ 1.8289 -1.8365 -154.6076
617
+
618
+ C 11 Eigenvalue A_xx -152.9508
619
+ C 11 Eigenvector A_xx 0.5388 -0.2013 0.8180
620
+ C 11 Eigenvalue A_yy -156.3345
621
+ C 11 Eigenvector A_yy -0.8086 -0.3961 0.4351
622
+ C 11 Eigenvalue A_zz -160.1301
623
+ C 11 Eigenvector A_zz 0.2364 -0.8959 -0.3762
624
+
625
+ C 11 Iso: -156.4718 (MHz)
626
+ ============
627
+ Atom: C 12
628
+ ============
629
+ C 12 Coordinates 11.702 7.131 10.656 A
630
+
631
+ TOTAL tensor
632
+
633
+ 39.9376 -0.2950 -0.6337
634
+ -0.2950 40.1659 0.5044
635
+ -0.6337 0.5044 39.5708
636
+
637
+ C 12 Eigenvalue A_xx 39.0387
638
+ C 12 Eigenvector A_xx 0.5061 -0.2385 0.8289
639
+ C 12 Eigenvalue A_yy 39.7812
640
+ C 12 Eigenvector A_yy -0.6488 -0.7385 0.1837
641
+ C 12 Eigenvalue A_zz 40.8544
642
+ C 12 Eigenvector A_zz 0.5683 -0.6307 -0.5284
643
+
644
+ C 12 Iso: 39.8914 (MHz)
645
+ ============
646
+ Atom: C 13
647
+ ============
648
+ C 13 Coordinates 10.693 5.837 12.532 A
649
+
650
+ TOTAL tensor
651
+
652
+ 75.1826 -2.6161 -0.5468
653
+ -2.6161 82.1351 0.8947
654
+ -0.5468 0.8947 81.4282
655
+
656
+ C 13 Eigenvalue A_xx 74.3003
657
+ C 13 Eigenvector A_xx 0.9491 0.3131 0.0335
658
+ C 13 Eigenvalue A_yy 80.9335
659
+ C 13 Eigenvector A_yy -0.1098 0.4287 -0.8967
660
+ C 13 Eigenvalue A_zz 83.5120
661
+ C 13 Eigenvector A_zz -0.2951 0.8474 0.4413
662
+
663
+ C 13 Iso: 79.5819 (MHz)
664
+ ============
665
+ Atom: C 14
666
+ ============
667
+ C 14 Coordinates 11.762 6.459 11.972 A
668
+
669
+ TOTAL tensor
670
+
671
+ -149.6529 1.2462 -0.9455
672
+ 1.2462 -150.6482 -1.3124
673
+ -0.9455 -1.3124 -149.8365
674
+
675
+ C 14 Eigenvalue A_xx -147.6909
676
+ C 14 Eigenvector A_xx 0.6159 0.5216 -0.5905
677
+ C 14 Eigenvalue A_yy -150.6840
678
+ C 14 Eigenvector A_yy 0.7240 -0.0791 0.6853
679
+ C 14 Eigenvalue A_zz -151.7626
680
+ C 14 Eigenvector A_zz -0.3108 0.8495 0.4263
681
+
682
+ C 14 Iso: -150.0458 (MHz)
683
+ ============
684
+ Atom: C 15
685
+ ============
686
+ C 15 Coordinates 4.286 10.494 4.313 A
687
+
688
+ TOTAL tensor
689
+
690
+ -0.2651 0.0039 -0.0250
691
+ 0.0039 -0.4089 0.1376
692
+ -0.0250 0.1376 -0.4424
693
+
694
+ C 15 Eigenvalue A_xx -0.2573
695
+ C 15 Eigenvector A_xx 0.9067 -0.2707 -0.3235
696
+ C 15 Eigenvalue A_yy -0.2933
697
+ C 15 Eigenvector A_yy 0.4159 0.7020 0.5781
698
+ C 15 Eigenvalue A_zz -0.5658
699
+ C 15 Eigenvector A_zz 0.0706 -0.6587 0.7491
700
+
701
+ C 15 Iso: -0.3721 (MHz)
702
+ ============
703
+ Atom: C 16
704
+ ============
705
+ C 16 Coordinates 2.976 8.875 5.807 A
706
+
707
+ TOTAL tensor
708
+
709
+ 0.2032 0.0004 -0.0026
710
+ 0.0004 0.1038 0.1009
711
+ -0.0026 0.1009 -0.1276
712
+
713
+ C 16 Eigenvalue A_xx 0.1416
714
+ C 16 Eigenvector A_xx 0.0088 0.9364 0.3508
715
+ C 16 Eigenvalue A_yy -0.1654
716
+ C 16 Eigenvector A_yy 0.0069 -0.3509 0.9364
717
+ C 16 Eigenvalue A_zz 0.2032
718
+ C 16 Eigenvector A_zz -0.9999 0.0058 0.0095
719
+
720
+ C 16 Iso: 0.0598 (MHz)
721
+ ============
722
+ Atom: C 17
723
+ ============
724
+ C 17 Coordinates 4.707 7.896 3.921 A
725
+
726
+ TOTAL tensor
727
+
728
+ 0.1059 -0.0065 -0.0137
729
+ -0.0065 -0.0518 -0.0614
730
+ -0.0137 -0.0614 -0.0314
731
+
732
+ C 17 Eigenvalue A_xx 0.0201
733
+ C 17 Eigenvector A_xx 0.0712 -0.6510 0.7557
734
+ C 17 Eigenvalue A_yy -0.1047
735
+ C 17 Eigenvector A_yy 0.0657 0.7591 0.6477
736
+ C 17 Eigenvalue A_zz 0.1073
737
+ C 17 Eigenvector A_zz -0.9953 0.0035 0.0968
738
+
739
+ C 17 Iso: 0.0075 (MHz)
740
+ ============
741
+ Atom: C 18
742
+ ============
743
+ C 18 Coordinates 2.978 8.428 0.741 A
744
+
745
+ TOTAL tensor
746
+
747
+ 0.1648 -0.0137 -0.0061
748
+ -0.0137 -0.5064 -0.0559
749
+ -0.0061 -0.0559 0.2446
750
+
751
+ C 18 Eigenvalue A_xx 0.1648
752
+ C 18 Eigenvector A_xx 0.9980 -0.0252 0.0581
753
+ C 18 Eigenvalue A_yy 0.2491
754
+ C 18 Eigenvector A_yy -0.0598 -0.0726 0.9956
755
+ C 18 Eigenvalue A_zz -0.5109
756
+ C 18 Eigenvector A_zz -0.0209 -0.9970 -0.0739
757
+
758
+ C 18 Iso: -0.0323 (MHz)
759
+ ============
760
+ Atom: C 19
761
+ ============
762
+ C 19 Coordinates 2.231 6.614 2.097 A
763
+
764
+ TOTAL tensor
765
+
766
+ 0.8146 0.1177 0.0721
767
+ 0.1177 0.2537 -0.3709
768
+ 0.0721 -0.3709 0.7318
769
+
770
+ C 19 Eigenvalue A_xx 0.0273
771
+ C 19 Eigenvector A_xx -0.1725 0.8642 0.4727
772
+ C 19 Eigenvalue A_yy 0.8383
773
+ C 19 Eigenvector A_yy -0.9825 -0.1853 -0.0197
774
+ C 19 Eigenvalue A_zz 0.9346
775
+ C 19 Eigenvector A_zz 0.0706 -0.4678 0.8810
776
+
777
+ C 19 Iso: 0.6001 (MHz)
778
+ ============
779
+ Atom: C 20
780
+ ============
781
+ C 20 Coordinates 1.310 11.319 3.713 A
782
+
783
+ TOTAL tensor
784
+
785
+ 0.0958 -0.0377 0.0855
786
+ -0.0377 0.0124 0.2314
787
+ 0.0855 0.2314 -0.0676
788
+
789
+ C 20 Eigenvalue A_xx 0.1103
790
+ C 20 Eigenvector A_xx -0.9402 0.3406 -0.0091
791
+ C 20 Eigenvalue A_yy 0.2141
792
+ C 20 Eigenvector A_yy -0.2506 -0.7093 -0.6589
793
+ C 20 Eigenvalue A_zz -0.2837
794
+ C 20 Eigenvector A_zz -0.2308 -0.6172 0.7522
795
+
796
+ C 20 Iso: 0.0136 (MHz)
797
+ ============
798
+ Atom: C 21
799
+ ============
800
+ C 21 Coordinates -0.245 9.735 2.143 A
801
+
802
+ TOTAL tensor
803
+
804
+ -0.0425 -0.0039 0.0071
805
+ -0.0039 -0.2662 0.0598
806
+ 0.0071 0.0598 0.1108
807
+
808
+ C 21 Eigenvalue A_xx -0.0427
809
+ C 21 Eigenvector A_xx 0.9990 -0.0270 -0.0359
810
+ C 21 Eigenvalue A_yy 0.1203
811
+ C 21 Eigenvector A_yy -0.0396 -0.1525 -0.9875
812
+ C 21 Eigenvalue A_zz -0.2756
813
+ C 21 Eigenvector A_zz 0.0212 0.9879 -0.1534
814
+
815
+ C 21 Iso: -0.0660 (MHz)
816
+ ============
817
+ Atom: C 22
818
+ ============
819
+ C 22 Coordinates 0.055 9.395 4.760 A
820
+
821
+ TOTAL tensor
822
+
823
+ 0.0973 0.0028 0.0014
824
+ 0.0028 0.0154 0.0643
825
+ 0.0014 0.0643 -0.0219
826
+
827
+ C 22 Eigenvalue A_xx 0.0634
828
+ C 22 Eigenvector A_xx -0.0898 0.7963 0.5982
829
+ C 22 Eigenvalue A_yy -0.0702
830
+ C 22 Eigenvector A_yy 0.0033 -0.6004 0.7997
831
+ C 22 Eigenvalue A_zz 0.0976
832
+ C 22 Eigenvector A_zz -0.9960 -0.0738 -0.0513
833
+
834
+ C 22 Iso: 0.0303 (MHz)
835
+ ============
836
+ Atom: C 23
837
+ ============
838
+ C 23 Coordinates 0.856 7.302 0.201 A
839
+
840
+ TOTAL tensor
841
+
842
+ 0.4415 0.1881 0.0332
843
+ 0.1881 -0.0110 -0.0359
844
+ 0.0332 -0.0359 0.7081
845
+
846
+ C 23 Eigenvalue A_xx -0.0816
847
+ C 23 Eigenvector A_xx -0.3411 0.9383 0.0570
848
+ C 23 Eigenvalue A_yy 0.5077
849
+ C 23 Eigenvector A_yy 0.9339 0.3451 -0.0931
850
+ C 23 Eigenvalue A_zz 0.7124
851
+ C 23 Eigenvector A_zz 0.1070 -0.0215 0.9940
852
+
853
+ C 23 Iso: 0.3795 (MHz)
854
+ ============
855
+ Atom: C 24
856
+ ============
857
+ C 24 Coordinates -0.272 6.684 0.746 A
858
+
859
+ TOTAL tensor
860
+
861
+ -1.0838 0.1803 0.0713
862
+ 0.1803 -1.1697 -0.0359
863
+ 0.0713 -0.0359 -0.6488
864
+
865
+ C 24 Eigenvalue A_xx -0.6373
866
+ C 24 Eigenvector A_xx 0.1517 -0.0154 0.9883
867
+ C 24 Eigenvalue A_yy -0.9451
868
+ C 24 Eigenvector A_yy -0.7668 -0.6328 0.1079
869
+ C 24 Eigenvalue A_zz -1.3199
870
+ C 24 Eigenvector A_zz 0.6237 -0.7742 -0.1078
871
+
872
+ C 24 Iso: -0.9674 (MHz)
873
+ ============
874
+ Atom: C 25
875
+ ============
876
+ C 25 Coordinates 0.762 7.829 -1.090 A
877
+
878
+ TOTAL tensor
879
+
880
+ -0.8810 0.1166 -0.0166
881
+ 0.1166 -1.2842 0.0740
882
+ -0.0166 0.0740 -0.7319
883
+
884
+ C 25 Eigenvalue A_xx -0.7222
885
+ C 25 Eigenvector A_xx -0.0091 0.1287 0.9916
886
+ C 25 Eigenvalue A_yy -0.8497
887
+ C 25 Eigenvector A_yy -0.9666 -0.2553 0.0242
888
+ C 25 Eigenvalue A_zz -1.3251
889
+ C 25 Eigenvector A_zz 0.2563 -0.9583 0.1267
890
+
891
+ C 25 Iso: -0.9657 (MHz)
892
+ ============
893
+ Atom: C 26
894
+ ============
895
+ C 26 Coordinates -1.454 6.615 0.029 A
896
+
897
+ TOTAL tensor
898
+
899
+ -1.4070 -0.0569 -0.0042
900
+ -0.0569 -1.2250 0.0756
901
+ -0.0042 0.0756 -0.8464
902
+
903
+ C 26 Eigenvalue A_xx -0.8314
904
+ C 26 Eigenvector A_xx -0.0262 0.1923 0.9810
905
+ C 26 Eigenvalue A_yy -1.2232
906
+ C 26 Eigenvector A_yy -0.2860 0.9389 -0.1917
907
+ C 26 Eigenvalue A_zz -1.4239
908
+ C 26 Eigenvector A_zz -0.9579 -0.2856 0.0304
909
+
910
+ C 26 Iso: -1.1595 (MHz)
911
+ ============
912
+ Atom: C 27
913
+ ============
914
+ C 27 Coordinates -0.421 7.776 -1.802 A
915
+
916
+ TOTAL tensor
917
+
918
+ 0.4962 0.0545 -0.0280
919
+ 0.0545 0.4078 0.0954
920
+ -0.0280 0.0954 0.6561
921
+
922
+ C 27 Eigenvalue A_xx 0.3502
923
+ C 27 Eigenvector A_xx -0.3841 0.8709 -0.3067
924
+ C 27 Eigenvalue A_yy 0.5210
925
+ C 27 Eigenvector A_yy 0.9220 0.3796 -0.0767
926
+ C 27 Eigenvalue A_zz 0.6890
927
+ C 27 Eigenvector A_zz -0.0496 0.3123 0.9487
928
+
929
+ C 27 Iso: 0.5200 (MHz)
930
+ ============
931
+ Atom: C 28
932
+ ============
933
+ C 28 Coordinates -1.529 7.175 -1.233 A
934
+
935
+ TOTAL tensor
936
+
937
+ -0.8929 -0.0220 0.0166
938
+ -0.0220 -0.9027 0.1044
939
+ 0.0166 0.1044 -0.6107
940
+
941
+ C 28 Eigenvalue A_xx -0.5770
942
+ C 28 Eigenvector A_xx 0.0289 0.3034 0.9524
943
+ C 28 Eigenvalue A_yy -0.8809
944
+ C 28 Eigenvector A_yy -0.9044 0.4138 -0.1043
945
+ C 28 Eigenvalue A_zz -0.9484
946
+ C 28 Eigenvector A_zz -0.4258 -0.8583 0.2864
947
+
948
+ C 28 Iso: -0.8021 (MHz)
949
+ ============
950
+ Atom: N 1
951
+ ============
952
+ N 1 Coordinates 8.099 6.215 9.898 A
953
+
954
+ TOTAL tensor
955
+
956
+ -5.0371 -0.2005 -0.3042
957
+ -0.2005 -5.2092 0.1773
958
+ -0.3042 0.1773 -4.9851
959
+
960
+ N 1 Eigenvalue A_xx -4.5910
961
+ N 1 Eigenvector A_xx -0.6321 0.3961 0.6660
962
+ N 1 Eigenvalue A_yy -5.2944
963
+ N 1 Eigenvector A_yy 0.3735 -0.5974 0.7097
964
+ N 1 Eigenvalue A_zz -5.3460
965
+ N 1 Eigenvector A_zz -0.6789 -0.6973 -0.2297
966
+
967
+ N 1 Iso: -5.0771 (MHz)
968
+ ============
969
+ Atom: N 2
970
+ ============
971
+ N 2 Coordinates 2.075 7.339 0.890 A
972
+
973
+ TOTAL tensor
974
+
975
+ 0.2824 -0.0261 -0.0034
976
+ -0.0261 0.5657 0.0605
977
+ -0.0034 0.0605 0.2458
978
+
979
+ N 2 Eigenvalue A_xx 0.2347
980
+ N 2 Eigenvector A_xx -0.0303 -0.1819 0.9828
981
+ N 2 Eigenvalue A_yy 0.2801
982
+ N 2 Eigenvector A_yy 0.9956 0.0813 0.0458
983
+ N 2 Eigenvalue A_zz 0.5791
984
+ N 2 Eigenvector A_zz -0.0882 0.9799 0.1787
985
+
986
+ N 2 Iso: 0.3646 (MHz)
987
+ ============
988
+ Atom: O 1
989
+ ============
990
+ O 1 Coordinates 5.289 2.119 6.291 A
991
+
992
+ TOTAL tensor
993
+
994
+ -0.0115 -0.0099 -0.0131
995
+ -0.0099 0.0008 -0.0124
996
+ -0.0131 -0.0124 0.0984
997
+
998
+ O 1 Eigenvalue A_xx 0.0061
999
+ O 1 Eigenvector A_xx 0.5114 -0.8583 -0.0427
1000
+ O 1 Eigenvalue A_yy -0.0196
1001
+ O 1 Eigenvector A_yy 0.8530 0.5009 0.1469
1002
+ O 1 Eigenvalue A_zz 0.1012
1003
+ O 1 Eigenvector A_zz -0.1048 -0.1115 0.9882
1004
+
1005
+ O 1 Iso: 0.0292 (MHz)
1006
+ ============
1007
+ Atom: O 2
1008
+ ============
1009
+ O 2 Coordinates 7.513 4.785 3.873 A
1010
+
1011
+ TOTAL tensor
1012
+
1013
+ 1.0302 -0.0280 -0.0323
1014
+ -0.0280 0.9732 0.1417
1015
+ -0.0323 0.1417 1.1926
1016
+
1017
+ O 2 Eigenvalue A_xx 0.9027
1018
+ O 2 Eigenvector A_xx 0.0883 0.8988 -0.4295
1019
+ O 2 Eigenvalue A_yy 1.0240
1020
+ O 2 Eigenvector A_yy 0.9814 -0.0046 0.1920
1021
+ O 2 Eigenvalue A_zz 1.2693
1022
+ O 2 Eigenvector A_zz -0.1706 0.4384 0.8824
1023
+
1024
+ O 2 Iso: 1.0653 (MHz)
1025
+ ============
1026
+ Atom: O 3
1027
+ ============
1028
+ O 3 Coordinates 4.620 6.380 6.917 A
1029
+
1030
+ TOTAL tensor
1031
+
1032
+ -0.0993 -0.0160 -0.0891
1033
+ -0.0160 -0.1881 0.0375
1034
+ -0.0891 0.0375 0.1978
1035
+
1036
+ O 3 Eigenvalue A_xx -0.1235
1037
+ O 3 Eigenvector A_xx -0.9584 0.0774 -0.2747
1038
+ O 3 Eigenvalue A_yy -0.1924
1039
+ O 3 Eigenvector A_yy 0.1009 0.9923 -0.0724
1040
+ O 3 Eigenvalue A_zz 0.2264
1041
+ O 3 Eigenvector A_zz -0.2669 0.0971 0.9588
1042
+
1043
+ O 3 Iso: -0.0298 (MHz)
1044
+ ============
1045
+ Atom: O 4
1046
+ ============
1047
+ O 4 Coordinates 8.685 1.180 6.790 A
1048
+
1049
+ TOTAL tensor
1050
+
1051
+ -0.0106 0.0088 0.0005
1052
+ 0.0088 0.0622 -0.0347
1053
+ 0.0005 -0.0347 0.0910
1054
+
1055
+ O 4 Eigenvalue A_xx -0.0118
1056
+ O 4 Eigenvector A_xx 0.9885 -0.1416 -0.0529
1057
+ O 4 Eigenvalue A_yy 0.0402
1058
+ O 4 Eigenvector A_yy 0.1469 0.8176 0.5567
1059
+ O 4 Eigenvalue A_zz 0.1144
1060
+ O 4 Eigenvector A_zz -0.0356 -0.5581 0.8290
1061
+
1062
+ O 4 Iso: 0.0476 (MHz)
1063
+ ============
1064
+ Atom: O 5
1065
+ ============
1066
+ O 5 Coordinates 11.388 3.714 9.306 A
1067
+
1068
+ TOTAL tensor
1069
+
1070
+ 0.5562 -0.1048 -0.0724
1071
+ -0.1048 0.7064 0.1958
1072
+ -0.0724 0.1958 0.6730
1073
+
1074
+ O 5 Eigenvalue A_xx 0.4838
1075
+ O 5 Eigenvector A_xx -0.4662 -0.6978 0.5438
1076
+ O 5 Eigenvalue A_yy 0.5228
1077
+ O 5 Eigenvector A_yy 0.8243 -0.1196 0.5533
1078
+ O 5 Eigenvalue A_zz 0.9289
1079
+ O 5 Eigenvector A_zz -0.3211 0.7062 0.6310
1080
+
1081
+ O 5 Iso: 0.6452 (MHz)
1082
+ ============
1083
+ Atom: O 6
1084
+ ============
1085
+ O 6 Coordinates 10.786 4.373 5.077 A
1086
+
1087
+ TOTAL tensor
1088
+
1089
+ -0.2153 0.0035 -0.0098
1090
+ 0.0035 -0.2500 0.0629
1091
+ -0.0098 0.0629 0.0649
1092
+
1093
+ O 6 Eigenvalue A_xx 0.0773
1094
+ O 6 Eigenvector A_xx -0.0307 0.1882 0.9816
1095
+ O 6 Eigenvalue A_yy -0.2150
1096
+ O 6 Eigenvector A_yy -0.9933 -0.1151 -0.0090
1097
+ O 6 Eigenvalue A_zz -0.2627
1098
+ O 6 Eigenvector A_zz 0.1113 -0.9754 0.1905
1099
+
1100
+ O 6 Iso: -0.1335 (MHz)
1101
+ ============
1102
+ Atom: O 7
1103
+ ============
1104
+ O 7 Coordinates 4.899 11.455 4.413 A
1105
+
1106
+ TOTAL tensor
1107
+
1108
+ 0.0021 -0.0005 0.0093
1109
+ -0.0005 0.0380 -0.0934
1110
+ 0.0093 -0.0934 0.1150
1111
+
1112
+ O 7 Eigenvalue A_xx 0.0026
1113
+ O 7 Eigenvector A_xx 0.9839 0.1685 0.0588
1114
+ O 7 Eigenvalue A_yy -0.0253
1115
+ O 7 Eigenvector A_yy -0.1726 0.8147 0.5536
1116
+ O 7 Eigenvalue A_zz 0.1778
1117
+ O 7 Eigenvector A_zz 0.0454 -0.5548 0.8307
1118
+
1119
+ O 7 Iso: 0.0517 (MHz)
1120
+ ============
1121
+ Atom: O 8
1122
+ ============
1123
+ O 8 Coordinates 2.691 8.818 6.914 A
1124
+
1125
+ TOTAL tensor
1126
+
1127
+ -0.3909 -0.0085 0.0184
1128
+ -0.0085 -0.3229 -0.1248
1129
+ 0.0184 -0.1248 -0.1385
1130
+
1131
+ O 8 Eigenvalue A_xx -0.0742
1132
+ O 8 Eigenvector A_xx 0.0638 -0.4494 0.8910
1133
+ O 8 Eigenvalue A_yy -0.3858
1134
+ O 8 Eigenvector A_yy 0.1087 0.8907 0.4414
1135
+ O 8 Eigenvalue A_zz -0.3922
1136
+ O 8 Eigenvector A_zz -0.9920 0.0687 0.1057
1137
+
1138
+ O 8 Iso: -0.2841 (MHz)
1139
+ ============
1140
+ Atom: O 9
1141
+ ============
1142
+ O 9 Coordinates 5.557 7.134 3.810 A
1143
+
1144
+ TOTAL tensor
1145
+
1146
+ 0.3409 0.0093 0.0148
1147
+ 0.0093 0.3797 0.0678
1148
+ 0.0148 0.0678 0.4004
1149
+
1150
+ O 9 Eigenvalue A_xx 0.3211
1151
+ O 9 Eigenvector A_xx 0.1437 0.7389 -0.6584
1152
+ O 9 Eigenvalue A_yy 0.3388
1153
+ O 9 Eigenvector A_yy 0.9794 -0.2017 -0.0126
1154
+ O 9 Eigenvalue A_zz 0.4610
1155
+ O 9 Eigenvector A_zz 0.1421 0.6430 0.7526
1156
+
1157
+ O 9 Iso: 0.3736 (MHz)
1158
+ ============
1159
+ Atom: O 10
1160
+ ============
1161
+ O 10 Coordinates 1.516 12.413 3.990 A
1162
+
1163
+ TOTAL tensor
1164
+
1165
+ -0.1207 0.0238 -0.0705
1166
+ 0.0238 -0.1508 -0.1306
1167
+ -0.0705 -0.1306 0.0961
1168
+
1169
+ O 10 Eigenvalue A_xx -0.1391
1170
+ O 10 Eigenvector A_xx -0.9655 0.1760 -0.1918
1171
+ O 10 Eigenvalue A_yy 0.1712
1172
+ O 10 Eigenvector A_yy -0.2464 -0.3798 0.8917
1173
+ O 10 Eigenvalue A_zz -0.2076
1174
+ O 10 Eigenvector A_zz -0.0841 -0.9082 -0.4100
1175
+
1176
+ O 10 Iso: -0.0585 (MHz)
1177
+ ============
1178
+ Atom: O 11
1179
+ ============
1180
+ O 11 Coordinates -1.103 9.886 1.401 A
1181
+
1182
+ TOTAL tensor
1183
+
1184
+ -0.0295 -0.0224 0.0106
1185
+ -0.0224 0.1198 -0.0273
1186
+ 0.0106 -0.0273 -0.1570
1187
+
1188
+ O 11 Eigenvalue A_xx -0.0325
1189
+ O 11 Eigenvector A_xx 0.9868 0.1543 0.0502
1190
+ O 11 Eigenvalue A_yy 0.1260
1191
+ O 11 Eigenvector A_yy -0.1487 0.9838 -0.1004
1192
+ O 11 Eigenvalue A_zz -0.1602
1193
+ O 11 Eigenvector A_zz -0.0649 0.0916 0.9937
1194
+
1195
+ O 11 Iso: -0.0222 (MHz)
1196
+ ============
1197
+ Atom: O 12
1198
+ ============
1199
+ O 12 Coordinates -0.578 9.236 5.700 A
1200
+
1201
+ TOTAL tensor
1202
+
1203
+ 0.0107 -0.0014 -0.0002
1204
+ -0.0014 0.0225 -0.0374
1205
+ -0.0002 -0.0374 0.0853
1206
+
1207
+ O 12 Eigenvalue A_xx 0.0048
1208
+ O 12 Eigenvector A_xx 0.2175 0.8851 0.4113
1209
+ O 12 Eigenvalue A_yy 0.0110
1210
+ O 12 Eigenvector A_yy 0.9760 -0.1952 -0.0962
1211
+ O 12 Eigenvalue A_zz 0.1027
1212
+ O 12 Eigenvector A_zz 0.0048 -0.4224 0.9064
1213
+
1214
+ O 12 Iso: 0.0395 (MHz)
1215
+ ============
1216
+ Atom: S 1
1217
+ ============
1218
+ S 1 Coordinates 7.339 3.757 8.751 A
1219
+
1220
+ TOTAL tensor
1221
+
1222
+ 1.5026 0.3165 0.2531
1223
+ 0.3165 0.1600 -0.7918
1224
+ 0.2531 -0.7918 1.2803
1225
+
1226
+ S 1 Eigenvalue A_xx -0.3358
1227
+ S 1 Eigenvector A_xx 0.2117 -0.8642 -0.4565
1228
+ S 1 Eigenvalue A_yy 1.5466
1229
+ S 1 Eigenvector A_yy 0.8591 0.3872 -0.3347
1230
+ S 1 Eigenvalue A_zz 1.7321
1231
+ S 1 Eigenvector A_zz 0.4660 -0.3214 0.8244
1232
+
1233
+ S 1 Iso: 0.9810 (MHz)
1234
+ ============
1235
+ Atom: S 2
1236
+ ============
1237
+ S 2 Coordinates 8.431 6.089 7.131 A
1238
+
1239
+ TOTAL tensor
1240
+
1241
+ -1.0413 0.1818 0.5245
1242
+ 0.1818 -0.9113 -0.5416
1243
+ 0.5245 -0.5416 -1.2160
1244
+
1245
+ S 2 Eigenvalue A_xx -0.4244
1246
+ S 2 Eigenvector A_xx -0.4011 0.6102 -0.6832
1247
+ S 2 Eigenvalue A_yy -0.8016
1248
+ S 2 Eigenvector A_yy 0.7589 0.6391 0.1252
1249
+ S 2 Eigenvalue A_zz -1.9426
1250
+ S 2 Eigenvector A_zz -0.5131 0.4682 0.7194
1251
+
1252
+ S 2 Iso: -1.0562 (MHz)
1253
+ ============
1254
+ Atom: S 3
1255
+ ============
1256
+ S 3 Coordinates 2.893 9.777 2.019 A
1257
+
1258
+ TOTAL tensor
1259
+
1260
+ -3.2755 0.0311 -0.0115
1261
+ 0.0311 -3.2718 -0.0292
1262
+ -0.0115 -0.0292 -3.3051
1263
+
1264
+ S 3 Eigenvalue A_xx -3.2308
1265
+ S 3 Eigenvector A_xx -0.5927 -0.7143 0.3721
1266
+ S 3 Eigenvalue A_yy -3.2986
1267
+ S 3 Eigenvector A_yy 0.7865 -0.4137 0.4585
1268
+ S 3 Eigenvalue A_zz -3.3231
1269
+ S 3 Eigenvector A_zz 0.1736 -0.5645 -0.8070
1270
+
1271
+ S 3 Iso: -3.2841 (MHz)
1272
+ ============
1273
+ Atom: S 4
1274
+ ============
1275
+ S 4 Coordinates 1.744 7.492 3.663 A
1276
+
1277
+ TOTAL tensor
1278
+
1279
+ -0.1829 -0.0134 0.0013
1280
+ -0.0134 -0.2038 -0.0296
1281
+ 0.0013 -0.0296 -0.1755
1282
+
1283
+ S 4 Eigenvalue A_xx -0.1544
1284
+ S 4 Eigenvector A_xx 0.2912 -0.5478 0.7843
1285
+ S 4 Eigenvalue A_yy -0.1827
1286
+ S 4 Eigenvector A_yy -0.9237 0.0524 0.3795
1287
+ S 4 Eigenvalue A_zz -0.2252
1288
+ S 4 Eigenvector A_zz -0.2490 -0.8350 -0.4907
1289
+
1290
+ S 4 Iso: -0.1874 (MHz)
1291
+ ============
1292
+ Atom: Fe 1
1293
+ ============
1294
+ Fe 1 Coordinates 6.849 4.539 6.690 A
1295
+
1296
+ TOTAL tensor
1297
+
1298
+ -0.0150 0.1422 -0.0035
1299
+ 0.1422 0.1329 -0.1065
1300
+ -0.0035 -0.1065 0.0085
1301
+
1302
+ Fe 1 Eigenvalue A_xx -0.0026
1303
+ Fe 1 Eigenvector A_xx 0.5554 0.0685 0.8288
1304
+ Fe 1 Eigenvalue A_yy -0.1263
1305
+ Fe 1 Eigenvector A_yy -0.7071 0.5635 0.4272
1306
+ Fe 1 Eigenvalue A_zz 0.2553
1307
+ Fe 1 Eigenvector A_zz -0.4378 -0.8233 0.3614
1308
+
1309
+ Fe 1 Iso: 0.0421 (MHz)
1310
+ ============
1311
+ Atom: Fe 2
1312
+ ============
1313
+ Fe 2 Coordinates 9.159 3.960 7.444 A
1314
+
1315
+ TOTAL tensor
1316
+
1317
+ 0.0212 -0.0297 0.0800
1318
+ -0.0297 -0.1931 -0.0195
1319
+ 0.0800 -0.0195 -0.1375
1320
+
1321
+ Fe 2 Eigenvalue A_xx 0.0593
1322
+ Fe 2 Eigenvector A_xx 0.9129 -0.1370 0.3846
1323
+ Fe 2 Eigenvalue A_yy -0.1694
1324
+ Fe 2 Eigenvector A_yy -0.4066 -0.2204 0.8866
1325
+ Fe 2 Eigenvalue A_zz -0.1994
1326
+ Fe 2 Eigenvector A_zz 0.0367 0.9657 0.2569
1327
+
1328
+ Fe 2 Iso: -0.1031 (MHz)
1329
+ ============
1330
+ Atom: Fe 3
1331
+ ============
1332
+ Fe 3 Coordinates 3.359 9.010 4.089 A
1333
+
1334
+ TOTAL tensor
1335
+
1336
+ -0.1617 0.0267 0.0153
1337
+ 0.0267 -0.1229 -0.0159
1338
+ 0.0153 -0.0159 -0.1314
1339
+
1340
+ Fe 3 Eigenvalue A_xx -0.1065
1341
+ Fe 3 Eigenvector A_xx 0.3239 0.8753 -0.3591
1342
+ Fe 3 Eigenvalue A_yy -0.1258
1343
+ Fe 3 Eigenvector A_yy -0.4905 -0.1692 -0.8548
1344
+ Fe 3 Eigenvalue A_zz -0.1838
1345
+ Fe 3 Eigenvector A_zz -0.8090 0.4530 0.3746
1346
+
1347
+ Fe 3 Iso: -0.1387 (MHz)
1348
+ ============
1349
+ Atom: Fe 4
1350
+ ============
1351
+ Fe 4 Coordinates 1.062 9.627 3.330 A
1352
+
1353
+ TOTAL tensor
1354
+
1355
+ 0.0437 -0.0047 0.0070
1356
+ -0.0047 0.0362 0.0138
1357
+ 0.0070 0.0138 0.0381
1358
+
1359
+ Fe 4 Eigenvalue A_xx 0.0204
1360
+ Fe 4 Eigenvector A_xx 0.3345 0.6749 -0.6577
1361
+ Fe 4 Eigenvalue A_yy 0.0459
1362
+ Fe 4 Eigenvector A_yy -0.8858 0.4634 0.0251
1363
+ Fe 4 Eigenvalue A_zz 0.0517
1364
+ Fe 4 Eigenvector A_zz 0.3217 0.5742 0.7528
1365
+
1366
+ Fe 4 Iso: 0.0393 (MHz)
1367
+ ============
1368
+ Atom: Br 1
1369
+ ============
1370
+ Br 1 Coordinates 13.394 6.604 12.923 A
1371
+
1372
+ TOTAL tensor
1373
+
1374
+ -98.3203 -29.9731 -33.1757
1375
+ -29.9731 -3.8466 30.5673
1376
+ -33.1757 30.5673 -67.6111
1377
+
1378
+ Br 1 Eigenvalue A_xx 22.2616
1379
+ Br 1 Eigenvector A_xx 0.3246 -0.8525 -0.4098
1380
+ Br 1 Eigenvalue A_yy -71.6833
1381
+ Br 1 Eigenvector A_yy -0.3794 -0.5142 0.7692
1382
+ Br 1 Eigenvalue A_zz -120.3562
1383
+ Br 1 Eigenvector A_zz 0.8664 0.0942 0.4903
1384
+
1385
+ Br 1 Iso: -56.5927 (MHz)
1386
+ ============
1387
+ Atom: Br 2
1388
+ ============
1389
+ Br 2 Coordinates -3.153 7.078 -2.218 A
1390
+
1391
+ TOTAL tensor
1392
+
1393
+ -0.5000 0.1357 -1.5704
1394
+ 0.1357 -2.5607 0.1923
1395
+ -1.5704 0.1923 -1.9484
1396
+
1397
+ Br 2 Eigenvalue A_xx 0.5052
1398
+ Br 2 Eigenvector A_xx -0.8424 -0.0035 0.5389
1399
+ Br 2 Eigenvalue A_yy -2.4509
1400
+ Br 2 Eigenvector A_yy -0.2256 -0.9058 -0.3585
1401
+ Br 2 Eigenvalue A_zz -3.0635
1402
+ Br 2 Eigenvector A_zz 0.4894 -0.4236 0.7623
1403
+
1404
+ Br 2 Iso: -1.6697 (MHz)
1405
+ ============
1406
+ Atom: H:Mu 1
1407
+ ============
1408
+ H:Mu 1 Coordinates 4.843 6.820 10.012 A
1409
+
1410
+ TOTAL tensor
1411
+
1412
+ -442.9169 -0.6934 5.8640
1413
+ -0.6934 -417.3220 3.8139
1414
+ 5.8640 3.8139 -434.4749
1415
+
1416
+ H:Mu 1 Eigenvalue A_xx -416.5004
1417
+ H:Mu 1 Eigenvector A_xx -0.0220 -0.9765 -0.2144
1418
+ H:Mu 1 Eigenvalue A_yy -432.0951
1419
+ H:Mu 1 Eigenvector A_yy 0.4767 -0.1987 0.8563
1420
+ H:Mu 1 Eigenvalue A_zz -446.1183
1421
+ H:Mu 1 Eigenvector A_zz -0.8788 -0.0834 0.4699
1422
+
1423
+ H:Mu 1 Iso: -431.5713 (MHz)
1424
+ [/magres_old]