occpy 0.6.2__cp310-cp310-macosx_11_0_arm64.whl
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.
- bin/occ +0 -0
- occpy/__init__.py +3 -0
- occpy/_occpy.cpython-310-darwin.so +0 -0
- occpy-0.6.2.dist-info/METADATA +170 -0
- occpy-0.6.2.dist-info/RECORD +53 -0
- occpy-0.6.2.dist-info/WHEEL +5 -0
- occpy-0.6.2.dist-info/licenses/LICENSE.txt +17 -0
- share/occ/basis/3-21g.json +7891 -0
- share/occ/basis/6-311g(d,p).json +5836 -0
- share/occ/basis/6-31g(d,p).json +5786 -0
- share/occ/basis/6-31g.json +5026 -0
- share/occ/basis/ano-rcc.json +73717 -0
- share/occ/basis/aug-pcseg-0.json +6408 -0
- share/occ/basis/aug-pcseg-1.json +7818 -0
- share/occ/basis/aug-pcseg-2.json +10872 -0
- share/occ/basis/aug-pcseg-3.json +14988 -0
- share/occ/basis/cc-pv5z-jkfit.json +10376 -0
- share/occ/basis/cc-pv5z.json +17739 -0
- share/occ/basis/cc-pv6z.json +6551 -0
- share/occ/basis/cc-pvdz-f12.json +3896 -0
- share/occ/basis/cc-pvdz.json +7433 -0
- share/occ/basis/cc-pvqz-f12.json +6919 -0
- share/occ/basis/cc-pvqz-jkfit.json +9491 -0
- share/occ/basis/cc-pvqz.json +13257 -0
- share/occ/basis/cc-pvtz-f12.json +5176 -0
- share/occ/basis/cc-pvtz-jkfit.json +8921 -0
- share/occ/basis/cc-pvtz.json +9949 -0
- share/occ/basis/def2-mtzvpp-rij.json +4263 -0
- share/occ/basis/def2-mtzvpp.json +28241 -0
- share/occ/basis/def2-qzvp.json +39513 -0
- share/occ/basis/def2-qzvpd.json +31643 -0
- share/occ/basis/def2-qzvpp.json +41135 -0
- share/occ/basis/def2-qzvppd.json +32791 -0
- share/occ/basis/def2-sv(p).json +23943 -0
- share/occ/basis/def2-svp.json +24888 -0
- share/occ/basis/def2-svpd.json +19623 -0
- share/occ/basis/def2-tzvp.json +29879 -0
- share/occ/basis/def2-tzvpd.json +23680 -0
- share/occ/basis/def2-tzvpp.json +31380 -0
- share/occ/basis/def2-tzvppd.json +24937 -0
- share/occ/basis/def2-universal-jfit.json +32154 -0
- share/occ/basis/def2-universal-jkfit.json +66233 -0
- share/occ/basis/mini.json +15814 -0
- share/occ/basis/pcseg-0.json +5178 -0
- share/occ/basis/pcseg-1.json +6138 -0
- share/occ/basis/pcseg-2.json +8682 -0
- share/occ/basis/pcseg-3.json +12258 -0
- share/occ/basis/sto-3g.json +6013 -0
- share/occ/basis/thakkar.json +44708 -0
- share/occ/solvent/dielectric_constants.json +1971 -0
- share/occ/solvent/dielectrics.json +181 -0
- share/occ/solvent/draco.json +210 -0
- share/occ/solvent/smd.json +1971 -0
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},
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|
275
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|
276
|
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|
277
|
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|
278
|
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|
279
|
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|
280
|
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|
281
|
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|
282
|
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283
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|
284
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|
285
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|
286
|
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|
287
|
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|
288
|
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|
289
|
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|
290
|
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|
291
|
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|
292
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|
293
|
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|
294
|
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|
295
|
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|
296
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|
297
|
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|
298
|
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|
299
|
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|
|
300
|
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|
|
301
|
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|
|
302
|
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|
303
|
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|
304
|
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|
305
|
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|
306
|
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|
307
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|
308
|
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|
309
|
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|
310
|
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|
|
311
|
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|
312
|
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|
313
|
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|
314
|
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|
315
|
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|
316
|
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|
317
|
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|
318
|
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|
319
|
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|
320
|
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|
321
|
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|
|
322
|
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|
|
323
|
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|
|
324
|
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|
325
|
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|
326
|
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|
327
|
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|
328
|
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|
329
|
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|
330
|
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|
331
|
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|
332
|
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|
|
333
|
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|
334
|
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|
335
|
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|
336
|
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|
337
|
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|
338
|
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|
339
|
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|
340
|
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|
341
|
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|
342
|
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|
343
|
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|
344
|
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|
345
|
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|
346
|
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|
347
|
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|
348
|
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|
349
|
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|
350
|
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|
351
|
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|
352
|
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|
353
|
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|
354
|
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|
355
|
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|
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|
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|
357
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
363
|
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|
364
|
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|
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|
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|
366
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
496
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
507
|
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|
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|
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|
509
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
518
|
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|
519
|
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|
520
|
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|
521
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
528
|
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|
529
|
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|
530
|
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|
531
|
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|
532
|
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|
533
|
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|
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|
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|
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|
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|
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|
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|
537
|
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|
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|
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|
539
|
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|
540
|
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|
541
|
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|
542
|
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|
543
|
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|
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|
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|
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|
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|
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|
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|
547
|
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|
548
|
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|
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|
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|
|
550
|
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|
551
|
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|
552
|
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|
553
|
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|
554
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
559
|
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|
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|
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|
561
|
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|
562
|
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|
563
|
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|
564
|
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|
565
|
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|
566
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
|
572
|
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|
573
|
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|
574
|
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|
|
575
|
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|
|
576
|
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|
|
577
|
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|
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|
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|
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|
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|
580
|
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|
581
|
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|
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|
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|
|
583
|
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|
584
|
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|
585
|
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|
|
586
|
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|
|
587
|
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|
588
|
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|
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|
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|
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|
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|
|
591
|
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|
|
592
|
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|
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|
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|
|
594
|
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|
595
|
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|
|
596
|
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|
|
597
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|
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|
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|
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|
1861
|
+
"tetralin": {
|
|
1862
|
+
"acidity": 0.0,
|
|
1863
|
+
"aromaticity": 0.6,
|
|
1864
|
+
"basicity": 0.19,
|
|
1865
|
+
"dielectric": 2.771,
|
|
1866
|
+
"electronegative halogenicity": 0.0,
|
|
1867
|
+
"gamma": 47.74,
|
|
1868
|
+
"is water": false,
|
|
1869
|
+
"refractive index 293K": 1.5413,
|
|
1870
|
+
"refractive index 298K": 1.5413
|
|
1871
|
+
},
|
|
1872
|
+
"thiophene": {
|
|
1873
|
+
"acidity": 0.0,
|
|
1874
|
+
"aromaticity": 0.8,
|
|
1875
|
+
"basicity": 0.15,
|
|
1876
|
+
"dielectric": 2.727,
|
|
1877
|
+
"electronegative halogenicity": 0.0,
|
|
1878
|
+
"gamma": 44.16,
|
|
1879
|
+
"is water": false,
|
|
1880
|
+
"refractive index 293K": 1.5289,
|
|
1881
|
+
"refractive index 298K": 1.5289
|
|
1882
|
+
},
|
|
1883
|
+
"thiophenol": {
|
|
1884
|
+
"acidity": 0.09,
|
|
1885
|
+
"aromaticity": 0.857,
|
|
1886
|
+
"basicity": 0.16,
|
|
1887
|
+
"dielectric": 4.2728,
|
|
1888
|
+
"electronegative halogenicity": 0.0,
|
|
1889
|
+
"gamma": 55.24,
|
|
1890
|
+
"is water": false,
|
|
1891
|
+
"refractive index 293K": 1.5893,
|
|
1892
|
+
"refractive index 298K": 1.5893
|
|
1893
|
+
},
|
|
1894
|
+
"toluene": {
|
|
1895
|
+
"acidity": 0.0,
|
|
1896
|
+
"aromaticity": 0.857,
|
|
1897
|
+
"basicity": 0.14,
|
|
1898
|
+
"dielectric": 2.3741,
|
|
1899
|
+
"electronegative halogenicity": 0.0,
|
|
1900
|
+
"gamma": 40.2,
|
|
1901
|
+
"is water": false,
|
|
1902
|
+
"refractive index 293K": 1.4961,
|
|
1903
|
+
"refractive index 298K": 1.4961
|
|
1904
|
+
},
|
|
1905
|
+
"trans-decalin": {
|
|
1906
|
+
"acidity": 0.0,
|
|
1907
|
+
"aromaticity": 0.0,
|
|
1908
|
+
"basicity": 0.0,
|
|
1909
|
+
"dielectric": 2.1781,
|
|
1910
|
+
"electronegative halogenicity": 0.0,
|
|
1911
|
+
"gamma": 42.19,
|
|
1912
|
+
"is water": false,
|
|
1913
|
+
"refractive index 293K": 1.4695,
|
|
1914
|
+
"refractive index 298K": 1.4695
|
|
1915
|
+
},
|
|
1916
|
+
"tributylphosphate": {
|
|
1917
|
+
"acidity": 0.0,
|
|
1918
|
+
"aromaticity": 0.0,
|
|
1919
|
+
"basicity": 1.21,
|
|
1920
|
+
"dielectric": 8.1781,
|
|
1921
|
+
"electronegative halogenicity": 0.0,
|
|
1922
|
+
"gamma": 27.55,
|
|
1923
|
+
"is water": false,
|
|
1924
|
+
"refractive index 293K": 1.4224,
|
|
1925
|
+
"refractive index 298K": 1.4224
|
|
1926
|
+
},
|
|
1927
|
+
"trichloroethene": {
|
|
1928
|
+
"acidity": 0.08,
|
|
1929
|
+
"aromaticity": 0.0,
|
|
1930
|
+
"basicity": 0.03,
|
|
1931
|
+
"dielectric": 3.422,
|
|
1932
|
+
"electronegative halogenicity": 0.6,
|
|
1933
|
+
"gamma": 41.45,
|
|
1934
|
+
"is water": false,
|
|
1935
|
+
"refractive index 293K": 1.4773,
|
|
1936
|
+
"refractive index 298K": 1.4773
|
|
1937
|
+
},
|
|
1938
|
+
"triethylamine": {
|
|
1939
|
+
"acidity": 0.0,
|
|
1940
|
+
"aromaticity": 0.0,
|
|
1941
|
+
"basicity": 0.79,
|
|
1942
|
+
"dielectric": 2.3832,
|
|
1943
|
+
"electronegative halogenicity": 0.0,
|
|
1944
|
+
"gamma": 29.1,
|
|
1945
|
+
"is water": false,
|
|
1946
|
+
"refractive index 293K": 1.401,
|
|
1947
|
+
"refractive index 298K": 1.401
|
|
1948
|
+
},
|
|
1949
|
+
"water": {
|
|
1950
|
+
"acidity": -1.0,
|
|
1951
|
+
"aromaticity": -1.0,
|
|
1952
|
+
"basicity": -1.0,
|
|
1953
|
+
"dielectric": 78.355,
|
|
1954
|
+
"electronegative halogenicity": -1.0,
|
|
1955
|
+
"gamma": -1.0,
|
|
1956
|
+
"is water": true,
|
|
1957
|
+
"refractive index 293K": 1.3328,
|
|
1958
|
+
"refractive index 298K": 1.3328
|
|
1959
|
+
},
|
|
1960
|
+
"xylene (mixture)": {
|
|
1961
|
+
"acidity": 0.0,
|
|
1962
|
+
"aromaticity": 0.75,
|
|
1963
|
+
"basicity": 0.16,
|
|
1964
|
+
"dielectric": 2.3879,
|
|
1965
|
+
"electronegative halogenicity": 0.0,
|
|
1966
|
+
"gamma": 41.38,
|
|
1967
|
+
"is water": false,
|
|
1968
|
+
"refractive index 293K": 1.4995,
|
|
1969
|
+
"refractive index 298K": 1.4995
|
|
1970
|
+
}
|
|
1971
|
+
}
|