Ticket #7331: 16101896_MnCO3_tBuNHC_Ph_THF_optfreq.out

File 16101896_MnCO3_tBuNHC_Ph_THF_optfreq.out, 1.9 MB (added by demyan.prokopchuk@…, 3 years ago)

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1
2 *****************
3 * O R C A *
4 *****************
5
6 --- An Ab Initio, DFT and Semiempirical electronic structure package ---
7
8 #######################################################
9 # -***- #
10 # Department of molecular theory and spectroscopy #
11 # Directorship: Frank Neese #
12 # Max Planck Institute for Chemical Energy Conversion #
13 # D-45470 Muelheim/Ruhr #
14 # Germany #
15 # #
16 # All rights reserved #
17 # -***- #
18 #######################################################
19
20
21 Program Version 4.0.1.2 - RELEASE -
22
23
24 With contributions from (in alphabetic order):
25 Daniel Aravena : Magnetic Properties
26 Michael Atanasov : Ab Initio Ligand Field Theory
27 Ute Becker : Parallelization
28 Martin Brehm : Molecular dynamics
29 Dmytro Bykov : SCF Hessian
30 Vijay G. Chilkuri : MRCI spin determinant printing
31 Dipayan Datta : RHF DLPNO-CCSD density
32 Achintya Kumar Dutta : EOM-CC, STEOM-CC
33 Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
34 Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization
35 Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
36 Lee Huntington : MR-EOM, pCC
37 Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
38 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
39 Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
40 Martin Krupicka : AUTO-CI
41 Dagmar Lenk : GEPOL surface
42 Dimitrios Liakos : Extrapolation schemes; parallel MDCI
43 Dimitrios Manganas : ROCIS; embedding schemes
44 Dimitrios Pantazis : SARC Basis sets
45 Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
46 Peter Pinski : DLPNO-MP2
47 Christoph Reimann : Effective Core Potentials
48 Marius Retegan : Local ZFS, SOC
49 Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
50 Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB
51 Michael Roemelt : Restricted open shell CIS
52 Masaaki Saitow : Open-shell DLPNO
53 Barbara Sandhoefer : DKH picture change effects
54 Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
55 Georgi Stoychev : AutoAux
56 Boris Wezisla : Elementary symmetry handling
57 Frank Wennmohs : Technical directorship
58
59
60 We gratefully acknowledge several colleagues who have allowed us to
61 interface, adapt or use parts of their codes:
62 Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization,
63 C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF
64 Ed Valeev : LibInt (2-el integral package), F12 methods
65 Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
66 Ulf Ekstrom : XCFun DFT Library
67 Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
68 Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
69 Jiri Pittner, Ondrej Demel : Mk-CCSD
70 Frank Weinhold : gennbo (NPA and NBO analysis)
71 Christopher J. Cramer and Donald G. Truhlar : smd solvation model
72
73
74 Your calculation uses the libint2 library for the computation of 2-el integrals
75 For citations please refer to: http://libint.valeyev.net
76
77 This ORCA versions uses:
78 CBLAS interface : Fast vector & matrix operations
79 LAPACKE interface : Fast linear algebra routines
80 SCALAPACK package : Parallel linear algebra routines
81
82
83Your calculation utilizes the atom-pairwise dispersion correction
84with the Becke-Johnson damping scheme (D3BJ)
85Cite in your paper:
86S.Grimme, S.Ehrlich, L.Goerigk, J Comput Chem, (2011), 32, 1456–1465
87S.Grimme, J.Antony, S.Ehrlich and H.Krieg, J.Chem.Phys., 132, (2010), 154104
88
89
90Your calculation utilizes the SMD solvation module
91Please cite in your paper:
92A.V. Marenich, C.J. Cramer, D.G. Truhlar J. Phys. Chem. B, 113, (2009), 6378
93
94Your calculation utilizes the basis: def2-TZVP
95 F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).
96
97Your calculation utilizes the auxiliary basis: def2/J
98 F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).
99
100================================================================================
101 WARNINGS
102 Please study these warnings very carefully!
103================================================================================
104
105Warning: TCutStore was < 0. Adjusted to Thresh (uncritical)
106
107WARNING: The environment variable RSH_COMMAND is not set!
108 ===> : All Displacements for the Numerical Hessian calculation
109 will be started on localhost
110
111WARNING: Evaluation of Numerical Hessian with CPCM may lead to unreliable numbers
112
113WARNING: Geometry Optimization
114 ===> : Switching off AutoStart
115 For restart on a previous wavefunction, please use MOREAD
116
117INFO : the flag for use of LIBINT has been found!
118
119================================================================================
120 INPUT FILE
121================================================================================
122NAME = MnCO3_tBuNHC_Ph_THF_optfreq.inp
123| 1> #
124| 2> ! TPSS def2-TZVP def2/J
125| 3> ! D3BJ ABC
126| 4> ! CPCM(THF)
127| 5> ! Grid5 FinalGrid6
128| 6> ! TightOpt
129| 7> ! NumFreq
130| 8> %pal nprocs 16 end
131| 9> %scf MaxIter 125 end
132| 10> %cpcm
133| 11> smd true # turn on SMD
134| 12> solvent "THF"
135| 13> end
136| 14>
137| 15> * xyz 0 1
138| 16> Mn 1.24306 0.00065 0.69422
139| 17> N 0.65319 -2.70888 -1.17759
140| 18> N -0.91240 -1.25921 -0.78800
141| 19> C 0.42170 -1.47516 -0.61968
142| 20> C -0.53386 -3.24187 -1.65620
143| 21> H -0.58035 -4.21144 -2.13036
144| 22> C -1.50684 -2.33379 -1.40595
145| 23> H -2.56702 -2.36867 -1.61528
146| 24> B -1.61843 -0.00067 -0.16266
147| 25> C 1.90313 -3.52519 -1.30879
148| 26> C 3.12670 -2.74223 -0.88877
149| 27> C 2.06161 -3.92481 -2.77573
150| 28> C 1.74584 -4.75996 -0.42516
151| 29> N 0.65174 2.70878 -1.17751
152| 30> N -0.91305 1.25814 -0.78820
153| 31> C 0.42087 1.47487 -0.61955
154| 32> C -0.53558 3.24103 -1.65624
155| 33> H -0.58265 4.21051 -2.13052
156| 34> C -1.50800 2.33222 -1.40648
157| 35> H -2.56816 2.36636 -1.61605
158| 36> C 1.90108 3.52605 -1.30888
159| 37> C 3.12527 2.74443 -0.88821
160| 38> C 2.05944 3.92512 -2.77599
161| 39> C 1.74265 4.76106 -0.42577
162| 40> H 2.64498 5.38050 -0.48850
163| 41> H 1.59585 4.47418 0.62289
164| 42> H 0.88997 5.37558 -0.73735
165| 43> H 2.10967 3.03795 -3.41865
166| 44> H 2.99230 4.48722 -2.89753
167| 45> H 1.24317 4.56303 -3.13061
168| 46> H 3.23016 1.82120 -1.46569
169| 47> H 3.11500 2.50618 0.17777
170| 48> H 4.01113 3.36131 -1.07769
171| 49> H 2.64891 -5.37838 -0.48721
172| 50> H 0.89400 -5.37560 -0.73681
173| 51> H 1.59827 -4.47278 0.62331
174| 52> H 3.23020 -1.81897 -1.46645
175| 53> H 4.01319 -3.35811 -1.07858
176| 54> H 3.11665 -2.50378 0.17717
177| 55> H 2.11220 -3.03786 -3.41868
178| 56> H 1.24519 -4.56255 -3.13028
179| 57> H 2.99433 -4.48722 -2.89689
180| 58> C 1.60241 1.31031 1.87399
181| 59> C 1.60296 -1.30907 1.87400
182| 60> O 1.90021 2.14394 2.63320
183| 61> O 1.90084 -2.14293 2.63290
184| 62> H -6.29009 -0.00038 0.96612
185| 63> C -5.54719 -0.00061 0.16894
186| 64> C -4.18722 -0.00063 0.48472
187| 65> H -3.89375 -0.00039 1.53651
188| 66> C -3.19415 -0.00093 -0.50514
189| 67> C -3.63858 -0.00111 -1.84119
190| 68> H -2.89915 -0.00119 -2.64584
191| 69> C -4.99136 -0.00113 -2.17243
192| 70> H -5.29693 -0.00129 -3.21834
193| 71> C -5.95442 -0.00089 -1.16267
194| 72> H -7.01417 -0.00090 -1.41417
195| 73> H -1.26793 -2.15226 4.10272
196| 74> C -1.28256 -1.20745 3.56092
197| 75> C -1.27498 -0.00050 4.25993
198| 76> H -1.26164 -0.00044 5.34894
199| 77> C -1.28350 1.20647 3.56087
200| 78> H -1.26959 2.15124 4.10275
201| 79> C -1.30109 1.19989 2.16860
202| 80> H -1.31135 2.15175 1.63165
203| 81> C -1.31470 -0.00055 1.42619
204| 82> C -1.30016 -1.20089 2.16860
205| 83> H -1.30967 -2.15282 1.63176
206| 84> C 2.94454 0.00104 0.28899
207| 85> O 4.10678 0.00137 0.14627
208| 86> *
209| 87>
210| 88>
211| 89> ****END OF INPUT****
212================================================================================
213
214 *****************************
215 * Geometry Optimization Run *
216 *****************************
217
218Geometry optimization settings:
219Update method Update .... BFGS
220Choice of coordinates CoordSys .... Redundant Internals
221Initial Hessian InHess .... Almoef's Model
222
223Convergence Tolerances:
224Energy Change TolE .... 1.0000e-06 Eh
225Max. Gradient TolMAXG .... 1.0000e-04 Eh/bohr
226RMS Gradient TolRMSG .... 3.0000e-05 Eh/bohr
227Max. Displacement TolMAXD .... 1.0000e-03 bohr
228RMS Displacement TolRMSD .... 6.0000e-04 bohr
229
230------------------------------------------------------------------------------
231 ORCA OPTIMIZATION COORDINATE SETUP
232------------------------------------------------------------------------------
233
234The optimization will be done in new redundant internal coordinates
235Making redundant internal coordinates ... (new redundants) done
236Evaluating the initial hessian ... (Almloef) done
237Evaluating the coordinates ... done
238Calculating the B-matrix .... done
239Calculating the G-matrix .... done
240Diagonalizing the G-matrix .... done
241Small eigenvalue found = 4.165e-03
242Small eigenvalue found = 6.196e-03
243Small eigenvalue found = 7.022e-03
244Small eigenvalue found = 1.324e-02
245Small eigenvalue found = 1.389e-02
246Small eigenvalue found = 1.915e-02
247Small eigenvalue found = 2.321e-02
248Small eigenvalue found = 2.375e-02
249The first mode is .... 237
250The number of degrees of freedom .... 204
251
252 -----------------------------------------------------------------
253 Redundant Internal Coordinates
254
255
256 -----------------------------------------------------------------
257 Definition Initial Value Approx d2E/dq
258 -----------------------------------------------------------------
259 1. B(C 3,Mn 0) 2.1399 0.402269
260 2. B(C 3,N 2) 1.3619 0.620436
261 3. B(C 3,N 1) 1.3737 0.594237
262 4. B(C 4,N 1) 1.3864 0.566950
263 5. B(H 5,C 4) 1.0803 0.373159
264 6. B(C 6,C 4) 1.3542 0.712551
265 7. B(C 6,N 2) 1.3748 0.591838
266 8. B(H 7,C 6) 1.0812 0.371916
267 9. B(B 8,N 2) 1.5727 0.331263
268 10. B(C 9,N 1) 1.4986 0.375444
269 11. B(C 10,C 9) 1.5121 0.398908
270 12. B(C 11,C 9) 1.5286 0.375453
271 13. B(C 12,C 9) 1.5265 0.378410
272 14. B(N 14,B 8) 1.5727 0.331258
273 15. B(C 15,Mn 0) 2.1390 0.403538
274 16. B(C 15,N 14) 1.3619 0.620463
275 17. B(C 15,N 13) 1.3737 0.594048
276 18. B(C 16,N 13) 1.3864 0.566975
277 19. B(H 17,C 16) 1.0803 0.373163
278 20. B(C 18,C 16) 1.3542 0.712559
279 21. B(C 18,N 14) 1.3747 0.591885
280 22. B(H 19,C 18) 1.0812 0.371912
281 23. B(C 20,N 13) 1.4987 0.375392
282 24. B(C 21,C 20) 1.5121 0.398923
283 25. B(C 22,C 20) 1.5286 0.375443
284 26. B(C 23,C 20) 1.5265 0.378395
285 27. B(H 24,C 23) 1.0963 0.351881
286 28. B(H 25,C 23) 1.0971 0.350882
287 29. B(H 26,C 23) 1.0963 0.351917
288 30. B(H 27,C 22) 1.0966 0.351430
289 31. B(H 28,C 22) 1.0959 0.352403
290 32. B(H 29,C 22) 1.0950 0.353572
291 33. B(H 30,C 21) 1.0940 0.354846
292 34. B(H 31,C 21) 1.0923 0.357033
293 35. B(H 32,C 21) 1.0960 0.352264
294 36. B(H 33,C 12) 1.0963 0.351888
295 37. B(H 34,C 12) 1.0963 0.351923
296 38. B(H 35,C 12) 1.0971 0.350882
297 39. B(H 36,C 10) 1.0940 0.354848
298 40. B(H 37,C 10) 1.0960 0.352259
299 41. B(H 38,C 10) 1.0923 0.357029
300 42. B(H 39,C 11) 1.0966 0.351419
301 43. B(H 40,C 11) 1.0950 0.353585
302 44. B(H 41,C 11) 1.0959 0.352406
303 45. B(C 42,Mn 0) 1.7989 1.407406
304 46. B(C 43,Mn 0) 1.7991 1.406578
305 47. B(O 44,C 42) 1.1662 1.273307
306 48. B(O 45,C 43) 1.1662 1.273386
307 49. B(C 47,H 46) 1.0897 0.360527
308 50. B(C 48,C 47) 1.3962 0.610838
309 51. B(H 49,C 48) 1.0920 0.357510
310 52. B(C 50,C 48) 1.4021 0.597533
311 53. B(C 50,B 8) 1.6125 0.319563
312 54. B(C 51,C 50) 1.4080 0.584754
313 55. B(H 52,C 51) 1.0928 0.356411
314 56. B(C 53,C 51) 1.3927 0.618532
315 57. B(H 54,C 53) 1.0896 0.360585
316 58. B(C 55,C 53) 1.3954 0.612557
317 59. B(C 55,C 47) 1.3925 0.619113
318 60. B(H 56,C 55) 1.0892 0.361181
319 61. B(C 58,H 57) 1.0892 0.361117
320 62. B(C 59,C 58) 1.3948 0.613929
321 63. B(H 60,C 59) 1.0891 0.361304
322 64. B(C 61,C 59) 1.3948 0.613822
323 65. B(H 62,C 61) 1.0892 0.361123
324 66. B(C 63,C 61) 1.3924 0.619320
325 67. B(H 64,C 63) 1.0929 0.356267
326 68. B(C 65,C 63) 1.4115 0.577285
327 69. B(C 65,B 8) 1.6176 0.313619
328 70. B(C 65,Mn 0) 2.6604 0.059424
329 71. B(C 66,C 65) 1.4115 0.577446
330 72. B(C 66,C 58) 1.3924 0.619206
331 73. B(H 67,C 66) 1.0929 0.356267
332 74. B(C 68,Mn 0) 1.7491 1.690403
333 75. B(O 69,C 68) 1.1710 1.251191
334 76. A(C 3,Mn 0,C 42) 168.9464 0.591424
335 77. A(C 15,Mn 0,C 65) 78.4484 0.334634
336 78. A(C 3,Mn 0,C 68) 103.3732 0.612697
337 79. A(C 42,Mn 0,C 43) 93.4380 0.755988
338 80. A(C 43,Mn 0,C 68) 87.5636 0.784229
339 81. A(C 3,Mn 0,C 15) 87.1722 0.467682
340 82. A(C 15,Mn 0,C 42) 88.7294 0.591782
341 83. A(C 42,Mn 0,C 68) 87.5618 0.784321
342 84. A(C 3,Mn 0,C 65) 78.4395 0.334459
343 85. A(C 42,Mn 0,C 65) 90.6842 0.414901
344 86. A(C 3,Mn 0,C 43) 88.7025 0.591357
345 87. A(C 43,Mn 0,C 65) 90.6632 0.414857
346 88. A(C 15,Mn 0,C 43) 168.9304 0.591715
347 89. A(C 15,Mn 0,C 68) 103.3836 0.613070
348 90. A(C 3,N 1,C 4) 109.9493 0.418428
349 91. A(C 3,N 1,C 9) 131.7073 0.389087
350 92. A(C 4,N 1,C 9) 118.3253 0.385911
351 93. A(C 3,N 2,B 8) 121.1649 0.386818
352 94. A(C 6,N 2,B 8) 127.5981 0.383654
353 95. A(C 3,N 2,C 6) 110.8046 0.424912
354 96. A(N 1,C 3,N 2) 104.9097 0.425219
355 97. A(Mn 0,C 3,N 1) 143.5252 0.443955
356 98. A(Mn 0,C 3,N 2) 110.0311 0.447438
357 99. A(N 1,C 4,C 6) 107.0722 0.435097
358 100. A(H 5,C 4,C 6) 130.6932 0.363557
359 101. A(N 1,C 4,H 5) 122.2345 0.347568
360 102. A(N 2,C 6,C 4) 107.2497 0.438479
361 103. A(N 2,C 6,H 7) 122.4273 0.349897
362 104. A(C 4,C 6,H 7) 130.3228 0.363349
363 105. A(C 50,B 8,C 65) 113.0847 0.349085
364 106. A(N 14,B 8,C 50) 110.7278 0.350215
365 107. A(N 2,B 8,C 65) 107.8372 0.349108
366 108. A(N 14,B 8,C 65) 107.8422 0.349107
367 109. A(N 2,B 8,N 14) 106.3205 0.350237
368 110. A(N 2,B 8,C 50) 110.7384 0.350216
369 111. A(N 1,C 9,C 10) 111.6249 0.365477
370 112. A(C 11,C 9,C 12) 110.7762 0.364464
371 113. A(N 1,C 9,C 12) 107.6971 0.362196
372 114. A(N 1,C 9,C 11) 108.2328 0.361711
373 115. A(C 10,C 9,C 12) 109.9633 0.368268
374 116. A(C 10,C 9,C 11) 108.5436 0.367772
375 117. A(H 36,C 10,H 37) 107.8343 0.289169
376 118. A(H 37,C 10,H 38) 107.4042 0.289447
377 119. A(C 9,C 10,H 38) 112.1256 0.327377
378 120. A(C 9,C 10,H 37) 108.3864 0.326652
379 121. A(C 9,C 10,H 36) 111.5217 0.327046
380 122. A(H 36,C 10,H 38) 109.3860 0.289780
381 123. A(H 39,C 11,H 40) 108.3980 0.288900
382 124. A(H 40,C 11,H 41) 107.4514 0.289027
383 125. A(H 39,C 11,H 41) 108.1189 0.288749
384 126. A(C 9,C 11,H 41) 109.1777 0.323437
385 127. A(C 9,C 11,H 40) 112.6866 0.323614
386 128. A(C 9,C 11,H 39) 110.8532 0.323288
387 129. A(C 9,C 12,H 33) 109.7951 0.323776
388 130. A(H 33,C 12,H 35) 108.2141 0.288613
389 131. A(H 34,C 12,H 35) 108.3113 0.288618
390 132. A(C 9,C 12,H 35) 110.8141 0.323624
391 133. A(H 33,C 12,H 34) 107.8914 0.288747
392 134. A(C 9,C 12,H 34) 111.7012 0.323781
393 135. A(C 15,N 13,C 16) 109.9467 0.418408
394 136. A(C 16,N 13,C 20) 118.3129 0.385904
395 137. A(C 15,N 13,C 20) 131.7224 0.389056
396 138. A(C 15,N 14,C 18) 110.8085 0.424921
397 139. A(B 8,N 14,C 18) 127.5992 0.383658
398 140. A(B 8,N 14,C 15) 121.1591 0.386819
399 141. A(N 13,C 15,N 14) 104.9070 0.425198
400 142. A(Mn 0,C 15,N 13) 143.5064 0.444183
401 143. A(Mn 0,C 15,N 14) 110.0515 0.447697
402 144. A(N 13,C 16,H 17) 122.2371 0.347571
403 145. A(H 17,C 16,C 18) 130.6876 0.363558
404 146. A(N 13,C 16,C 18) 107.0751 0.435101
405 147. A(C 16,C 18,H 19) 130.3267 0.363349
406 148. A(N 14,C 18,H 19) 122.4248 0.349902
407 149. A(N 14,C 18,C 16) 107.2483 0.438486
408 150. A(C 22,C 20,C 23) 110.7794 0.364460
409 151. A(C 21,C 20,C 23) 109.9546 0.368268
410 152. A(N 13,C 20,C 23) 107.6957 0.362185
411 153. A(C 21,C 20,C 22) 108.5464 0.367773
412 154. A(N 13,C 20,C 22) 108.2312 0.361701
413 155. A(N 13,C 20,C 21) 111.6307 0.365471
414 156. A(H 31,C 21,H 32) 107.4023 0.289448
415 157. A(H 30,C 21,H 32) 107.8327 0.289170
416 158. A(C 20,C 21,H 32) 108.3807 0.326655
417 159. A(H 30,C 21,H 31) 109.3880 0.289780
418 160. A(C 20,C 21,H 31) 112.1243 0.327380
419 161. A(C 20,C 21,H 30) 111.5298 0.327048
420 162. A(H 28,C 22,H 29) 107.4479 0.289025
421 163. A(H 27,C 22,H 29) 108.4003 0.288900
422 164. A(C 20,C 22,H 29) 112.6863 0.323611
423 165. A(H 27,C 22,H 28) 108.1174 0.288750
424 166. A(C 20,C 22,H 28) 109.1796 0.323435
425 167. A(C 20,C 22,H 27) 110.8540 0.323289
426 168. A(H 25,C 23,H 26) 108.3118 0.288617
427 169. A(H 24,C 23,H 26) 107.8905 0.288745
428 170. A(C 20,C 23,H 26) 111.7043 0.323778
429 171. A(H 24,C 23,H 25) 108.2154 0.288612
430 172. A(C 20,C 23,H 25) 110.8129 0.323622
431 173. A(C 20,C 23,H 24) 109.7922 0.323773
432 174. L(Mn 0,C 42,O 44,C 65, 2) 178.7812 0.649003
433 175. L(Mn 0,C 42,O 44,C 65, 1) 183.1353 0.649003
434 176. L(Mn 0,C 43,O 45,C 65, 2) 181.1907 0.648936
435 177. L(Mn 0,C 43,O 45,C 65, 1) 183.1275 0.648936
436 178. A(C 48,C 47,C 55) 120.0768 0.432794
437 179. A(H 46,C 47,C 55) 120.0140 0.352894
438 180. A(H 46,C 47,C 48) 119.9092 0.352092
439 181. A(H 49,C 48,C 50) 119.3171 0.350286
440 182. A(C 47,C 48,C 50) 122.0205 0.430044
441 183. A(C 47,C 48,H 49) 118.6624 0.351592
442 184. A(C 48,C 50,C 51) 116.5078 0.426692
443 185. A(B 8,C 50,C 51) 120.6619 0.385264
444 186. A(B 8,C 50,C 48) 122.8303 0.386717
445 187. A(H 52,C 51,C 53) 118.8227 0.352153
446 188. A(C 50,C 51,C 53) 122.1581 0.429342
447 189. A(C 50,C 51,H 52) 119.0192 0.348830
448 190. A(H 54,C 53,C 55) 120.0699 0.352269
449 191. A(C 51,C 53,C 55) 119.8853 0.432939
450 192. A(C 51,C 53,H 54) 120.0448 0.352848
451 193. A(C 53,C 55,H 56) 120.2935 0.352367
452 194. A(C 47,C 55,H 56) 120.3550 0.353002
453 195. A(C 47,C 55,C 53) 119.3515 0.433013
454 196. A(H 57,C 58,C 59) 120.0822 0.352490
455 197. A(C 59,C 58,C 66) 119.8089 0.433199
456 198. A(H 57,C 58,C 66) 120.1076 0.353001
457 199. A(H 60,C 59,C 61) 120.0775 0.352510
458 200. A(C 58,C 59,C 61) 119.8404 0.432519
459 201. A(C 58,C 59,H 60) 120.0820 0.352521
460 202. A(H 62,C 61,C 63) 120.1129 0.353013
461 203. A(C 59,C 61,C 63) 119.8099 0.433199
462 204. A(C 59,C 61,H 62) 120.0759 0.352480
463 205. A(H 64,C 63,C 65) 118.8290 0.348051
464 206. A(C 61,C 63,C 65) 122.0091 0.428451
465 207. A(C 61,C 63,H 64) 119.1606 0.352205
466 208. A(Mn 0,C 65,B 8) 84.8524 0.292064
467 209. A(C 63,C 65,C 66) 116.5194 0.423115
468 210. A(B 8,C 65,C 66) 121.2321 0.383169
469 211. A(Mn 0,C 65,C 66) 97.7700 0.319653
470 212. A(B 8,C 65,C 63) 121.2304 0.383150
471 213. A(Mn 0,C 65,C 63) 97.7618 0.319638
472 214. A(C 65,C 66,H 67) 118.8337 0.348067
473 215. A(C 58,C 66,H 67) 119.1543 0.352194
474 216. A(C 58,C 66,C 65) 122.0108 0.428459
475 217. A(Mn 0,C 68,O 69) 173.6045 0.670404
476 218. D(Mn 0,C 3,N 2,C 6) -168.1077 0.031174
477 219. D(N 2,C 3,Mn 0,C 42) 13.8619 0.002262
478 220. D(N 1,C 3,N 2,B 8) 174.2465 0.031174
479 221. D(N 1,C 3,N 2,C 6) 1.2468 0.031174
480 222. D(Mn 0,C 3,N 1,C 9) -16.4125 0.028415
481 223. D(N 2,C 3,N 1,C 9) -179.4376 0.028415
482 224. D(N 1,C 3,Mn 0,C 68) 39.8796 0.002262
483 225. D(N 2,C 3,Mn 0,C 65) 24.2759 0.002262
484 226. D(N 2,C 3,Mn 0,C 68) -157.5953 0.002262
485 227. D(Mn 0,C 3,N 1,C 4) 161.9751 0.028415
486 228. D(Mn 0,C 3,N 2,B 8) 4.8920 0.031174
487 229. D(N 1,C 3,Mn 0,C 43) -47.3065 0.002262
488 230. D(N 2,C 3,Mn 0,C 15) -54.5061 0.002262
489 231. D(N 2,C 3,Mn 0,C 43) 115.2185 0.002262
490 232. D(N 1,C 3,Mn 0,C 15) 142.9688 0.002262
491 233. D(N 1,C 3,Mn 0,C 42) -148.6632 0.002262
492 234. D(N 1,C 3,Mn 0,C 65) -138.2491 0.002262
493 235. D(N 2,C 3,N 1,C 4) -1.0500 0.028415
494 236. D(C 6,C 4,N 1,C 9) 179.1133 0.025708
495 237. D(H 5,C 4,N 1,C 9) -1.0081 0.025708
496 238. D(C 6,C 4,N 1,C 3) 0.4808 0.025708
497 239. D(H 5,C 4,N 1,C 3) -179.6407 0.025708
498 240. D(H 7,C 6,C 4,H 5) 0.5912 0.035869
499 241. D(N 2,C 6,C 4,H 5) -179.5699 0.035869
500 242. D(N 2,C 6,C 4,N 1) 0.2946 0.035869
501 243. D(C 4,C 6,N 2,C 3) -0.9857 0.028170
502 244. D(H 7,C 6,C 4,N 1) -179.5443 0.035869
503 245. D(H 7,C 6,N 2,C 3) 178.8688 0.028170
504 246. D(H 7,C 6,N 2,B 8) 6.4321 0.028170
505 247. D(C 4,C 6,N 2,B 8) -173.4224 0.028170
506 248. D(N 14,B 8,N 2,C 3) 60.1528 0.008040
507 249. D(C 65,B 8,N 2,C 3) -55.2895 0.008040
508 250. D(C 65,B 8,N 2,C 6) 116.4432 0.008040
509 251. D(C 50,B 8,N 2,C 6) -7.7694 0.008040
510 252. D(N 14,B 8,N 2,C 6) -128.1145 0.008040
511 253. D(C 50,B 8,N 2,C 3) -179.5021 0.008040
512 254. D(C 12,C 9,N 1,C 4) -65.8132 0.012081
513 255. D(C 12,C 9,N 1,C 3) 112.4650 0.012081
514 256. D(C 11,C 9,N 1,C 4) 53.9973 0.012081
515 257. D(C 11,C 9,N 1,C 3) -127.7245 0.012081
516 258. D(C 10,C 9,N 1,C 4) 173.3892 0.012081
517 259. D(C 10,C 9,N 1,C 3) -8.3327 0.012081
518 260. D(H 37,C 10,C 9,N 1) -175.6543 0.012628
519 261. D(H 38,C 10,C 9,C 12) -53.5059 0.012628
520 262. D(H 37,C 10,C 9,C 11) -56.4466 0.012628
521 263. D(H 37,C 10,C 9,C 12) 64.8796 0.012628
522 264. D(H 38,C 10,C 9,C 11) -174.8321 0.012628
523 265. D(H 36,C 10,C 9,C 11) 62.1087 0.012628
524 266. D(H 36,C 10,C 9,N 1) -57.0991 0.012628
525 267. D(H 36,C 10,C 9,C 12) -176.5651 0.012628
526 268. D(H 38,C 10,C 9,N 1) 65.9602 0.012628
527 269. D(H 41,C 11,C 9,C 12) -64.5162 0.011250
528 270. D(H 41,C 11,C 9,N 1) 177.6252 0.011250
529 271. D(H 40,C 11,C 9,C 12) 54.7940 0.011250
530 272. D(H 40,C 11,C 9,C 10) 175.6193 0.011250
531 273. D(H 40,C 11,C 9,N 1) -63.0646 0.011250
532 274. D(H 39,C 11,C 9,C 10) -62.6921 0.011250
533 275. D(H 41,C 11,C 9,C 10) 56.3092 0.011250
534 276. D(H 39,C 11,C 9,C 12) 176.4826 0.011250
535 277. D(H 39,C 11,C 9,N 1) 58.6239 0.011250
536 278. D(H 33,C 12,C 9,C 11) 62.4188 0.011418
537 279. D(H 33,C 12,C 9,C 10) -57.5614 0.011418
538 280. D(H 33,C 12,C 9,N 1) -179.3962 0.011418
539 281. D(H 35,C 12,C 9,N 1) -59.9098 0.011418
540 282. D(H 35,C 12,C 9,C 10) 61.9250 0.011418
541 283. D(H 35,C 12,C 9,C 11) -178.0948 0.011418
542 284. D(H 34,C 12,C 9,C 11) -57.2281 0.011418
543 285. D(H 34,C 12,C 9,C 10) -177.2083 0.011418
544 286. D(H 34,C 12,C 9,N 1) 60.9569 0.011418
545 287. D(C 18,N 14,B 8,C 65) -116.4565 0.008040
546 288. D(C 18,N 14,B 8,C 50) 7.7526 0.008040
547 289. D(C 18,N 14,B 8,N 2) 128.1045 0.008040
548 290. D(C 15,N 14,B 8,C 65) 55.2690 0.008040
549 291. D(C 15,N 14,B 8,C 50) 179.4780 0.008040
550 292. D(C 15,N 14,B 8,N 2) -60.1700 0.008040
551 293. D(N 13,C 15,N 14,C 18) -1.2398 0.031177
552 294. D(N 13,C 15,N 14,B 8) -174.2334 0.031177
553 295. D(Mn 0,C 15,N 14,B 8) -4.8856 0.031177
554 296. D(N 14,C 15,N 13,C 20) 179.4510 0.028395
555 297. D(N 14,C 15,N 13,C 16) 1.0583 0.028395
556 298. D(Mn 0,C 15,N 13,C 16) -161.9659 0.028395
557 299. D(N 14,C 15,Mn 0,C 68) 157.5792 0.002267
558 300. D(N 14,C 15,Mn 0,C 65) -24.2722 0.002267
559 301. D(N 14,C 15,Mn 0,C 43) -13.7495 0.002267
560 302. D(N 14,C 15,Mn 0,C 42) -115.2304 0.002267
561 303. D(Mn 0,C 15,N 13,C 20) 16.4269 0.028395
562 304. D(N 14,C 15,Mn 0,C 3) 54.5007 0.002267
563 305. D(N 13,C 15,Mn 0,C 68) -39.8992 0.002267
564 306. D(N 13,C 15,Mn 0,C 65) 138.2493 0.002267
565 307. D(Mn 0,C 15,N 14,C 18) 168.1079 0.031177
566 308. D(N 13,C 15,Mn 0,C 43) 148.7720 0.002267
567 309. D(N 13,C 15,Mn 0,C 42) 47.2911 0.002267
568 310. D(N 13,C 15,Mn 0,C 3) -142.9778 0.002267
569 311. D(H 17,C 16,N 13,C 20) 1.0083 0.025710
570 312. D(C 18,C 16,N 13,C 20) -179.1387 0.025710
571 313. D(C 18,C 16,N 13,C 15) -0.5013 0.025710
572 314. D(H 17,C 16,N 13,C 15) 179.6458 0.025710
573 315. D(H 19,C 18,C 16,H 17) -0.6184 0.035870
574 316. D(H 19,C 18,C 16,N 13) 179.5457 0.035870
575 317. D(H 19,C 18,N 14,B 8) -6.4387 0.028175
576 318. D(H 19,C 18,N 14,C 15) -178.8681 0.028175
577 319. D(N 14,C 18,C 16,N 13) -0.2705 0.035870
578 320. D(N 14,C 18,C 16,H 17) 179.5654 0.035870
579 321. D(C 16,C 18,N 14,C 15) 0.9659 0.028175
580 322. D(C 16,C 18,N 14,B 8) 173.3953 0.028175
581 323. D(C 23,C 20,N 13,C 16) 65.7949 0.012077
582 324. D(C 23,C 20,N 13,C 15) -112.4890 0.012077
583 325. D(C 22,C 20,N 13,C 16) -54.0178 0.012077
584 326. D(C 22,C 20,N 13,C 15) 127.6983 0.012077
585 327. D(C 21,C 20,N 13,C 16) -173.4156 0.012077
586 328. D(C 21,C 20,N 13,C 15) 8.3005 0.012077
587 329. D(H 32,C 21,C 20,C 23) -64.8510 0.012629
588 330. D(H 32,C 21,C 20,N 13) 175.6868 0.012629
589 331. D(H 31,C 21,C 20,C 23) 53.5277 0.012629
590 332. D(H 31,C 21,C 20,C 22) 174.8543 0.012629
591 333. D(H 31,C 21,C 20,N 13) -65.9346 0.012629
592 334. D(H 30,C 21,C 20,C 23) 176.5945 0.012629
593 335. D(H 32,C 21,C 20,C 22) 56.4756 0.012629
594 336. D(H 30,C 21,C 20,C 22) -62.0789 0.012629
595 337. D(H 30,C 21,C 20,N 13) 57.1323 0.012629
596 338. D(H 28,C 22,C 20,C 23) 64.5824 0.011249
597 339. D(H 28,C 22,C 20,C 21) -56.2360 0.011249
598 340. D(H 28,C 22,C 20,N 13) -177.5598 0.011249
599 341. D(H 27,C 22,C 20,C 23) -176.4165 0.011249
600 342. D(H 27,C 22,C 20,C 21) 62.7651 0.011249
601 343. D(H 29,C 22,C 20,N 13) 63.1334 0.011249
602 344. D(H 27,C 22,C 20,N 13) -58.5586 0.011249
603 345. D(H 29,C 22,C 20,C 23) -54.7244 0.011249
604 346. D(H 29,C 22,C 20,C 21) -175.5428 0.011249
605 347. D(H 26,C 23,C 20,C 22) 57.2644 0.011417
606 348. D(H 26,C 23,C 20,C 21) 177.2445 0.011417
607 349. D(H 26,C 23,C 20,N 13) -60.9197 0.011417
608 350. D(H 25,C 23,C 20,C 22) 178.1330 0.011417
609 351. D(H 25,C 23,C 20,C 21) -61.8868 0.011417
610 352. D(H 25,C 23,C 20,N 13) 59.9490 0.011417
611 353. D(H 24,C 23,C 20,C 22) -62.3816 0.011417
612 354. D(H 24,C 23,C 20,C 21) 57.5986 0.011417
613 355. D(H 24,C 23,C 20,N 13) 179.4344 0.011417
614 356. D(C 50,C 48,C 47,C 55) -0.0002 0.025774
615 357. D(C 50,C 48,C 47,H 46) 179.9995 0.025774
616 358. D(H 49,C 48,C 47,C 55) 179.9990 0.025774
617 359. D(H 49,C 48,C 47,H 46) -0.0013 0.025774
618 360. D(C 51,C 50,C 48,H 49) -179.9945 0.024603
619 361. D(B 8,C 50,C 48,H 49) -0.0113 0.024603
620 362. D(B 8,C 50,C 48,C 47) 179.9878 0.024603
621 363. D(C 51,C 50,B 8,C 65) -179.9976 0.006700
622 364. D(C 51,C 50,B 8,N 14) 58.8438 0.006700
623 365. D(C 51,C 50,B 8,N 2) -58.8378 0.006700
624 366. D(C 48,C 50,B 8,C 65) 0.0199 0.006700
625 367. D(C 51,C 50,C 48,C 47) 0.0046 0.024603
626 368. D(C 48,C 50,B 8,N 14) -121.1387 0.006700
627 369. D(C 48,C 50,B 8,N 2) 121.1797 0.006700
628 370. D(C 53,C 51,C 50,C 48) -0.0064 0.023511
629 371. D(C 53,C 51,C 50,B 8) -179.9900 0.023511
630 372. D(H 52,C 51,C 50,C 48) 179.9907 0.023511
631 373. D(H 52,C 51,C 50,B 8) 0.0071 0.023511
632 374. D(C 55,C 53,C 51,H 52) -179.9934 0.026466
633 375. D(C 55,C 53,C 51,C 50) 0.0037 0.026466
634 376. D(H 54,C 53,C 51,H 52) 0.0040 0.026466
635 377. D(H 54,C 53,C 51,C 50) -179.9989 0.026466
636 378. D(H 56,C 55,C 53,H 54) 0.0024 0.025927
637 379. D(H 56,C 55,C 53,C 51) 179.9998 0.025927
638 380. D(C 47,C 55,C 53,H 54) -179.9963 0.025927
639 381. D(C 47,C 55,C 53,C 51) 0.0011 0.025927
640 382. D(H 56,C 55,C 47,C 48) 179.9985 0.026519
641 383. D(H 56,C 55,C 47,H 46) -0.0012 0.026519
642 384. D(C 53,C 55,C 47,C 48) -0.0028 0.026519
643 385. D(C 53,C 55,C 47,H 46) 179.9975 0.026519
644 386. D(C 61,C 59,C 58,C 66) -0.0741 0.026050
645 387. D(C 61,C 59,C 58,H 57) 179.5123 0.026050
646 388. D(H 60,C 59,C 58,C 66) 179.9744 0.026050
647 389. D(H 60,C 59,C 58,H 57) -0.4391 0.026050
648 390. D(C 63,C 61,C 59,H 60) -179.9746 0.026041
649 391. D(C 63,C 61,C 59,C 58) 0.0739 0.026041
650 392. D(H 62,C 61,C 59,H 60) 0.4400 0.026041
651 393. D(H 62,C 61,C 59,C 58) -179.5115 0.026041
652 394. D(C 65,C 63,C 61,H 62) 179.7730 0.026538
653 395. D(C 65,C 63,C 61,C 59) 0.1877 0.026538
654 396. D(H 64,C 63,C 61,H 62) -0.6382 0.026538
655 397. D(H 64,C 63,C 61,C 59) 179.7766 0.026538
656 398. D(C 66,C 65,C 63,C 61) -0.4271 0.024850
657 399. D(B 8,C 65,C 63,H 64) -11.4239 0.024850
658 400. D(B 8,C 65,C 63,C 61) 168.1663 0.024850
659 401. D(Mn 0,C 65,C 63,C 61) -103.1659 0.024850
660 402. D(C 66,C 65,B 8,C 50) 84.0414 0.006890
661 403. D(C 66,C 65,B 8,N 14) -153.1820 0.006890
662 404. D(C 63,C 65,B 8,C 50) -84.0147 0.006890
663 405. D(C 63,C 65,B 8,N 14) 38.7620 0.006890
664 406. D(C 63,C 65,B 8,N 2) 153.1988 0.006890
665 407. D(Mn 0,C 65,B 8,C 50) -179.9819 0.006890
666 408. D(Mn 0,C 65,B 8,N 14) -57.2053 0.006890
667 409. D(Mn 0,C 65,B 8,N 2) 57.2315 0.006890
668 410. D(C 66,C 65,Mn 0,C 43) -12.3981 0.001521
669 411. D(C 66,C 65,Mn 0,C 42) -105.8446 0.001521
670 412. D(C 66,C 65,Mn 0,C 15) 165.5923 0.001521
671 413. D(C 66,C 65,Mn 0,C 3) 76.1416 0.001521
672 414. D(C 63,C 65,Mn 0,C 43) 105.8573 0.001521
673 415. D(C 66,C 65,B 8,N 2) -38.7452 0.006890
674 416. D(C 63,C 65,Mn 0,C 42) 12.4108 0.001521
675 417. D(C 63,C 65,Mn 0,C 15) -76.1523 0.001521
676 418. D(C 63,C 65,Mn 0,C 3) -165.6029 0.001521
677 419. D(Mn 0,C 65,C 63,H 64) 77.2439 0.024850
678 420. D(B 8,C 65,Mn 0,C 43) -133.2712 0.001521
679 421. D(B 8,C 65,Mn 0,C 42) 133.2824 0.001521
680 422. D(B 8,C 65,Mn 0,C 15) 44.7192 0.001521
681 423. D(C 66,C 65,C 63,H 64) 179.9827 0.024850
682 424. D(B 8,C 65,Mn 0,C 3) -44.7314 0.001521
683 425. D(H 67,C 66,C 65,C 63) -179.9821 0.024865
684 426. D(H 67,C 66,C 65,B 8) 11.4247 0.024865
685 427. D(H 67,C 66,C 65,Mn 0) -77.2482 0.024865
686 428. D(C 58,C 66,C 65,C 63) 0.4269 0.024865
687 429. D(C 58,C 66,C 65,B 8) -168.1663 0.024865
688 430. D(C 58,C 66,C 65,Mn 0) 103.1608 0.024865
689 431. D(H 67,C 66,C 58,C 59) -179.7770 0.026527
690 432. D(H 67,C 66,C 58,H 57) 0.6366 0.026527
691 433. D(C 65,C 66,C 58,C 59) -0.1873 0.026527
692 434. D(C 65,C 66,C 58,H 57) -179.7737 0.026527
693 435. D(O 69,C 68,C 65,C 66) -58.9745 0.001500
694 436. D(O 69,C 68,C 65,C 63) 59.0502 0.001500
695 437. D(O 69,C 68,C 65,B 8) -179.9630 0.001500
696 438. D(O 69,C 68,Mn 0,C 43) -46.8045 0.014597
697 439. D(O 69,C 68,Mn 0,C 42) 46.7437 0.014597
698 440. D(O 69,C 68,Mn 0,C 15) 134.8557 0.014597
699 441. D(O 69,C 68,Mn 0,C 3) -134.8898 0.014597
700 -----------------------------------------------------------------
701
702Number of atoms .... 70
703Number of degrees of freedom .... 441
704
705 *************************************************************
706 * GEOMETRY OPTIMIZATION CYCLE 1 *
707 *************************************************************
708---------------------------------
709CARTESIAN COORDINATES (ANGSTROEM)
710---------------------------------
711 Mn 1.243060 0.000650 0.694220
712 N 0.653190 -2.708880 -1.177590
713 N -0.912400 -1.259210 -0.788000
714 C 0.421700 -1.475160 -0.619680
715 C -0.533860 -3.241870 -1.656200
716 H -0.580350 -4.211440 -2.130360
717 C -1.506840 -2.333790 -1.405950
718 H -2.567020 -2.368670 -1.615280
719 B -1.618430 -0.000670 -0.162660
720 C 1.903130 -3.525190 -1.308790
721 C 3.126700 -2.742230 -0.888770
722 C 2.061610 -3.924810 -2.775730
723 C 1.745840 -4.759960 -0.425160
724 N 0.651740 2.708780 -1.177510
725 N -0.913050 1.258140 -0.788200
726 C 0.420870 1.474870 -0.619550
727 C -0.535580 3.241030 -1.656240
728 H -0.582650 4.210510 -2.130520
729 C -1.508000 2.332220 -1.406480
730 H -2.568160 2.366360 -1.616050
731 C 1.901080 3.526050 -1.308880
732 C 3.125270 2.744430 -0.888210
733 C 2.059440 3.925120 -2.775990
734 C 1.742650 4.761060 -0.425770
735 H 2.644980 5.380500 -0.488500
736 H 1.595850 4.474180 0.622890
737 H 0.889970 5.375580 -0.737350
738 H 2.109670 3.037950 -3.418650
739 H 2.992300 4.487220 -2.897530
740 H 1.243170 4.563030 -3.130610
741 H 3.230160 1.821200 -1.465690
742 H 3.115000 2.506180 0.177770
743 H 4.011130 3.361310 -1.077690
744 H 2.648910 -5.378380 -0.487210
745 H 0.894000 -5.375600 -0.736810
746 H 1.598270 -4.472780 0.623310
747 H 3.230200 -1.818970 -1.466450
748 H 4.013190 -3.358110 -1.078580
749 H 3.116650 -2.503780 0.177170
750 H 2.112200 -3.037860 -3.418680
751 H 1.245190 -4.562550 -3.130280
752 H 2.994330 -4.487220 -2.896890
753 C 1.602410 1.310310 1.873990
754 C 1.602960 -1.309070 1.874000
755 O 1.900210 2.143940 2.633200
756 O 1.900840 -2.142930 2.632900
757 H -6.290090 -0.000380 0.966120
758 C -5.547190 -0.000610 0.168940
759 C -4.187220 -0.000630 0.484720
760 H -3.893750 -0.000390 1.536510
761 C -3.194150 -0.000930 -0.505140
762 C -3.638580 -0.001110 -1.841190
763 H -2.899150 -0.001190 -2.645840
764 C -4.991360 -0.001130 -2.172430
765 H -5.296930 -0.001290 -3.218340
766 C -5.954420 -0.000890 -1.162670
767 H -7.014170 -0.000900 -1.414170
768 H -1.267930 -2.152260 4.102720
769 C -1.282560 -1.207450 3.560920
770 C -1.274980 -0.000500 4.259930
771 H -1.261640 -0.000440 5.348940
772 C -1.283500 1.206470 3.560870
773 H -1.269590 2.151240 4.102750
774 C -1.301090 1.199890 2.168600
775 H -1.311350 2.151750 1.631650
776 C -1.314700 -0.000550 1.426190
777 C -1.300160 -1.200890 2.168600
778 H -1.309670 -2.152820 1.631760
779 C 2.944540 0.001040 0.288990
780 O 4.106780 0.001370 0.146270
781
782----------------------------
783CARTESIAN COORDINATES (A.U.)
784----------------------------
785 NO LB ZA FRAG MASS X Y Z
786 0 Mn 25.0000 0 54.940 2.349043 0.001228 1.311886
787 1 N 7.0000 0 14.007 1.234350 -5.119041 -2.225323
788 2 N 7.0000 0 14.007 -1.724186 -2.379562 -1.489104
789 3 C 6.0000 0 12.011 0.796898 -2.787648 -1.171025
790 4 C 6.0000 0 12.011 -1.008849 -6.126246 -3.129764
791 5 H 1.0000 0 1.008 -1.096703 -7.958468 -4.025797
792 6 C 6.0000 0 12.011 -2.847515 -4.410224 -2.656860
793 7 H 1.0000 0 1.008 -4.850965 -4.476138 -3.052437
794 8 B 5.0000 0 10.810 -3.058389 -0.001266 -0.307383
795 9 C 6.0000 0 12.011 3.596394 -6.661644 -2.473255
796 10 C 6.0000 0 12.011 5.908607 -5.182064 -1.679532
797 11 C 6.0000 0 12.011 3.895878 -7.416816 -5.245370
798 12 C 6.0000 0 12.011 3.299159 -8.995021 -0.803436
799 13 N 7.0000 0 14.007 1.231610 5.118852 -2.225171
800 14 N 7.0000 0 14.007 -1.725414 2.377540 -1.489482
801 15 C 6.0000 0 12.011 0.795329 2.787100 -1.170780
802 16 C 6.0000 0 12.011 -1.012100 6.124659 -3.129840
803 17 H 1.0000 0 1.008 -1.101049 7.956711 -4.026099
804 18 C 6.0000 0 12.011 -2.849707 4.407257 -2.657862
805 19 H 1.0000 0 1.008 -4.853119 4.471772 -3.053892
806 20 C 6.0000 0 12.011 3.592521 6.663269 -2.473425
807 21 C 6.0000 0 12.011 5.905904 5.186221 -1.678474
808 22 C 6.0000 0 12.011 3.891778 7.417402 -5.245861
809 23 C 6.0000 0 12.011 3.293131 8.997100 -0.804589
810 24 H 1.0000 0 1.008 4.998288 10.167671 -0.923131
811 25 H 1.0000 0 1.008 3.015719 8.454975 1.177092
812 26 H 1.0000 0 1.008 1.681800 10.158374 -1.393390
813 27 H 1.0000 0 1.008 3.986699 5.740894 -6.460312
814 28 H 1.0000 0 1.008 5.654628 8.479617 -5.475538
815 29 H 1.0000 0 1.008 2.349251 8.622877 -5.915996
816 30 H 1.0000 0 1.008 6.104118 3.441569 -2.769753
817 31 H 1.0000 0 1.008 5.886497 4.735994 0.335937
818 32 H 1.0000 0 1.008 7.579937 6.351955 -2.036539
819 33 H 1.0000 0 1.008 5.005714 -10.163665 -0.920693
820 34 H 1.0000 0 1.008 1.689415 -10.158412 -1.392369
821 35 H 1.0000 0 1.008 3.020293 -8.452329 1.177885
822 36 H 1.0000 0 1.008 6.104193 -3.437355 -2.771189
823 37 H 1.0000 0 1.008 7.583830 -6.345908 -2.038221
824 38 H 1.0000 0 1.008 5.889615 -4.731458 0.334803
825 39 H 1.0000 0 1.008 3.991480 -5.740723 -6.460369
826 40 H 1.0000 0 1.008 2.353068 -8.621970 -5.915372
827 41 H 1.0000 0 1.008 5.658464 -8.479617 -5.474329
828 42 C 6.0000 0 12.011 3.028116 2.476127 3.541328
829 43 C 6.0000 0 12.011 3.029155 -2.473784 3.541347
830 44 O 8.0000 0 15.999 3.590876 4.051459 4.976027
831 45 O 8.0000 0 15.999 3.592067 -4.049551 4.975460
832 46 H 1.0000 0 1.008 -11.886547 -0.000718 1.825702
833 47 C 6.0000 0 12.011 -10.482670 -0.001153 0.319250
834 48 C 6.0000 0 12.011 -7.912699 -0.001191 0.915988
835 49 H 1.0000 0 1.008 -7.358121 -0.000737 2.903583
836 50 C 6.0000 0 12.011 -6.036069 -0.001757 -0.954576
837 51 C 6.0000 0 12.011 -6.875920 -0.002098 -3.479345
838 52 H 1.0000 0 1.008 -5.478600 -0.002249 -4.999913
839 53 C 6.0000 0 12.011 -9.432303 -0.002135 -4.105298
840 54 H 1.0000 0 1.008 -10.009747 -0.002438 -6.081781
841 55 C 6.0000 0 12.011 -11.252223 -0.001682 -2.197128
842 56 H 1.0000 0 1.008 -13.254860 -0.001701 -2.672394
843 57 H 1.0000 0 1.008 -2.396040 -4.067182 7.753017
844 58 C 6.0000 0 12.011 -2.423687 -2.281750 6.729164
845 59 C 6.0000 0 12.011 -2.409363 -0.000945 8.050101
846 60 H 1.0000 0 1.008 -2.384154 -0.000831 10.108032
847 61 C 6.0000 0 12.011 -2.425463 2.279898 6.729069
848 62 H 1.0000 0 1.008 -2.399177 4.065254 7.753074
849 63 C 6.0000 0 12.011 -2.458704 2.267463 4.098060
850 64 H 1.0000 0 1.008 -2.478092 4.066218 3.083372
851 65 C 6.0000 0 12.011 -2.484423 -0.001039 2.695109
852 66 C 6.0000 0 12.011 -2.456946 -2.269353 4.098060
853 67 H 1.0000 0 1.008 -2.474918 -4.068240 3.083580
854 68 C 6.0000 0 12.011 5.564374 0.001965 0.546112
855 69 O 8.0000 0 15.999 7.760689 0.002589 0.276410
856
857--------------------------------
858INTERNAL COORDINATES (ANGSTROEM)
859--------------------------------
860 Mn 0 0 0 0.000000000000 0.00000000 0.00000000
861 N 1 0 0 3.345619840015 0.00000000 0.00000000
862 N 2 1 0 2.168961854229 59.03423088 0.00000000
863 C 3 2 1 1.361906323834 37.73421761 7.43824932
864 C 2 1 3 1.386446383637 130.95222594 349.27163235
865 H 5 2 1 1.080303203087 122.23445605 189.32120732
866 C 5 2 1 1.354224659833 107.07215743 9.44266350
867 H 7 5 2 1.081211031991 130.32278306 180.45570956
868 B 3 2 1 1.572721020429 158.48319314 353.91276691
869 C 2 1 3 1.498641204458 110.06381539 178.94521580
870 C 10 2 1 1.512139777567 111.62494061 345.09987242
871 C 10 2 1 1.528635018047 108.23281859 225.70801691
872 C 10 2 1 1.526498959679 107.69713911 105.89749401
873 N 1 2 3 3.344697390228 108.14815734 300.04776219
874 N 9 3 2 1.572724976625 106.32053696 69.78219482
875 C 15 9 3 1.361894739618 121.15905092 299.83001224
876 C 14 1 2 1.386434729008 130.95518368 70.68016386
877 H 17 14 1 1.080300223873 122.23712791 170.67615145
878 C 17 14 1 1.354221669484 107.07508290 350.52909057
879 H 19 17 14 1.081214294254 130.32667213 179.54569309
880 C 14 1 2 1.498679006792 110.07279541 241.00220334
881 C 21 14 1 1.512129038607 111.63070705 14.87605552
882 C 21 14 1 1.528642046589 108.23122461 134.27390662
883 C 21 14 1 1.526510084179 107.69574940 254.08659145
884 H 24 21 14 1.096284814909 109.79223120 179.43437558
885 H 24 21 14 1.097058872623 110.81290159 59.94896983
886 H 24 21 14 1.096257318881 111.70431541 299.08031465
887 H 23 21 14 1.096633729830 110.85401634 301.44136658
888 H 23 21 14 1.095881453990 109.17959886 182.44023218
889 H 23 21 14 1.094980011416 112.68629817 63.13341626
890 H 22 21 14 1.094001231901 111.52976272 57.13226977
891 H 22 21 14 1.092328657410 112.12429864 294.06542470
892 H 22 21 14 1.095988843191 108.38065075 175.68675809
893 H 13 10 2 1.096279582862 109.79511359 180.60379683
894 H 13 10 2 1.096252579336 111.70116794 60.95686728
895 H 13 10 2 1.097059067781 110.81413967 300.09019266
896 H 11 10 2 1.093999753199 111.52167191 302.90093033
897 H 11 10 2 1.095992942769 108.38636482 184.34566979
898 H 11 10 2 1.092331217443 112.12564053 65.96016062
899 H 12 10 2 1.096642308640 110.85318570 58.62393226
900 H 12 10 2 1.094970148680 112.68655798 296.93536340
901 H 12 10 2 1.095879259818 109.17772765 177.62520363
902 C 1 2 3 1.798943854321 172.62841304 117.07700295
903 C 1 2 3 1.799104037236 79.19770193 119.65478619
904 O 43 1 44 1.166200514920 176.71377784 72.21426073
905 O 44 1 2 1.166183606470 176.72789381 107.81031576
906 H 9 3 2 4.806095247506 121.99191742 216.21466130
907 C 47 9 3 1.089677206929 33.43492904 289.36982318
908 C 48 47 9 1.396150210293 119.90922645 0.00000000
909 H 49 48 47 1.091964698422 118.66236522 0.00000000
910 C 49 48 47 1.402145118916 122.02052741 179.99953414
911 C 51 49 48 1.408029708422 116.50781643 0.00000000
912 H 52 51 49 1.092802980322 119.01923117 179.99068743
913 C 52 51 49 1.392743216246 122.15809788 0.00000000
914 H 54 52 51 1.089633323004 120.04476106 180.00110859
915 C 48 47 9 1.392487537969 120.01398803 180.00572287
916 H 56 48 47 1.089184241807 120.35502471 0.00000000
917 H 46 44 1 3.493073316465 92.52290199 156.91717616
918 C 58 46 44 1.089232396231 78.49607224 343.48474108
919 C 59 58 46 1.394776232591 120.08217348 249.01918588
920 H 60 59 58 1.089091703806 120.08203657 359.56089003
921 C 60 59 58 1.394824022915 119.84043917 179.51230823
922 H 62 60 59 1.089228063998 120.07593794 180.48854105
923 C 62 60 59 1.392396659505 119.80989804 0.07394658
924 H 64 62 60 1.092912635895 119.16064711 179.77656274
925 C 64 62 60 1.411528970231 122.00913700 0.18772066
926 C 59 58 46 1.392446686951 120.10760079 68.60439731
927 H 67 59 58 1.092912782705 119.15428509 0.63661416
928 C 1 2 3 1.749069951546 92.41127407 206.71134801
929 O 69 1 2 1.170970078567 173.60453635 234.12187230
930
931---------------------------
932INTERNAL COORDINATES (A.U.)
933---------------------------
934 Mn 0 0 0 0.000000000000 0.00000000 0.00000000
935 N 1 0 0 6.322305245841 0.00000000 0.00000000
936 N 2 1 0 4.098743899415 59.03423088 0.00000000
937 C 3 2 1 2.573629972102 37.73421761 7.43824932
938 C 2 1 3 2.620003964439 130.95222594 349.27163235
939 H 5 2 1 2.041477195432 122.23445605 189.32120732
940 C 5 2 1 2.559113730887 107.07215743 9.44266350
941 H 7 5 2 2.043192743438 130.32278306 180.45570956
942 B 3 2 1 2.972012013672 158.48319314 353.91276691
943 C 2 1 3 2.832021449436 110.06381539 178.94521580
944 C 10 2 1 2.857530055810 111.62494061 345.09987242
945 C 10 2 1 2.888701542831 108.23281859 225.70801691
946 C 10 2 1 2.884664977508 107.69713911 105.89749401
947 N 1 2 3 6.320562068373 108.14815734 300.04776219
948 N 9 3 2 2.972019489799 106.32053696 69.78219482
949 C 15 9 3 2.573608081107 121.15905092 299.83001224
950 C 14 1 2 2.619981940383 130.95518368 70.68016386
951 H 17 14 1 2.041471565534 122.23712791 170.67615145
952 C 17 14 1 2.559108079946 107.07508290 350.52909057
953 H 19 17 14 2.043198908222 130.32667213 179.54569309
954 C 14 1 2 2.832092885495 110.07279541 241.00220334
955 C 21 14 1 2.857509762118 111.63070705 14.87605552
956 C 21 14 1 2.888714824850 108.23122461 134.27390662
957 C 21 14 1 2.884685999767 107.69574940 254.08659145
958 H 24 21 14 2.071678064955 109.79223120 179.43437558
959 H 24 21 14 2.073140822045 110.81290159 59.94896983
960 H 24 21 14 2.071626104992 111.70431541 299.08031465
961 H 23 21 14 2.072337418599 110.85401634 301.44136658
962 H 23 21 14 2.070915823285 109.17959886 182.44023218
963 H 23 21 14 2.069212343694 112.68629817 63.13341626
964 H 22 21 14 2.067362718465 111.52976272 57.13226977
965 H 22 21 14 2.064202010740 112.12429864 294.06542470
966 H 22 21 14 2.071118759465 108.38065075 175.68675809
967 H 13 10 2 2.071668177819 109.79511359 180.60379683
968 H 13 10 2 2.071617148549 111.70116794 60.95686728
969 H 13 10 2 2.073141190841 110.81413967 300.09019266
970 H 11 10 2 2.067359924124 111.52167191 302.90093033
971 H 11 10 2 2.071126506544 108.38636482 184.34566979
972 H 11 10 2 2.064206848500 112.12564053 65.96016062
973 H 12 10 2 2.072353630201 110.85318570 58.62393226
974 H 12 10 2 2.069193705824 112.68655798 296.93536340
975 H 12 10 2 2.070911676901 109.17772765 177.62520363
976 C 1 2 3 3.399511214968 172.62841304 117.07700295
977 C 1 2 3 3.399813916809 79.19770193 119.65478619
978 O 43 1 44 2.203799590437 176.71377784 72.21426073
979 O 44 1 2 2.203767638097 176.72789381 107.81031576
980 H 9 3 2 9.082203791327 121.99191742 216.21466130
981 C 47 9 3 2.059191495472 33.43492904 289.36982318
982 C 48 47 9 2.638341539270 119.90922645 0.00000000
983 H 49 48 47 2.063514227928 118.66236522 0.00000000
984 C 49 48 47 2.649670274766 122.02052741 179.99953414
985 C 51 49 48 2.660790537343 116.50781643 0.00000000
986 H 52 51 49 2.065098351141 119.01923117 179.99068743
987 C 52 51 49 2.631903253582 122.15809788 0.00000000
988 H 54 52 51 2.059108566871 120.04476106 180.00110859
989 C 48 47 9 2.631420091660 120.01398803 180.00572287
990 H 56 48 47 2.058259926397 120.35502471 0.00000000
991 H 46 44 1 6.600951933827 92.52290199 156.91717616
992 C 58 46 44 2.058350925072 78.49607224 343.48474108
993 C 59 58 46 2.635745097699 120.08217348 249.01918588
994 H 60 59 58 2.058085054920 120.08203657 359.56089003
995 C 60 59 58 2.635835408323 119.84043917 179.51230823
996 H 62 60 59 2.058342738337 120.07593794 180.48854105
997 C 62 60 59 2.631248356251 119.80989804 0.07394658
998 H 64 62 60 2.065305570144 119.16064711 179.77656274
999 C 64 62 60 2.667403183832 122.00913700 0.18772066
1000 C 59 58 46 2.631342894423 120.10760079 68.60439731
1001 H 67 59 58 2.065305847574 119.15428509 0.63661416
1002 C 1 2 3 3.305263197492 92.41127407 206.71134801
1003 O 69 1 2 2.212812759509 173.60453635 234.12187230
1004
1005---------------------
1006BASIS SET INFORMATION
1007---------------------
1008There are 6 groups of distinct atoms
1009
1010 Group 1 Type Mn : 17s11p7d1f contracted to 6s4p4d1f pattern {842111/6311/4111/1}
1011 Group 2 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
1012 Group 3 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
1013 Group 4 Type H : 5s1p contracted to 3s1p pattern {311/1}
1014 Group 5 Type B : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
1015 Group 6 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
1016
1017Atom 0Mn basis set group => 1
1018Atom 1N basis set group => 2
1019Atom 2N basis set group => 2
1020Atom 3C basis set group => 3
1021Atom 4C basis set group => 3
1022Atom 5H basis set group => 4
1023Atom 6C basis set group => 3
1024Atom 7H basis set group => 4
1025Atom 8B basis set group => 5
1026Atom 9C basis set group => 3
1027Atom 10C basis set group => 3
1028Atom 11C basis set group => 3
1029Atom 12C basis set group => 3
1030Atom 13N basis set group => 2
1031Atom 14N basis set group => 2
1032Atom 15C basis set group => 3
1033Atom 16C basis set group => 3
1034Atom 17H basis set group => 4
1035Atom 18C basis set group => 3
1036Atom 19H basis set group => 4
1037Atom 20C basis set group => 3
1038Atom 21C basis set group => 3
1039Atom 22C basis set group => 3
1040Atom 23C basis set group => 3
1041Atom 24H basis set group => 4
1042Atom 25H basis set group => 4
1043Atom 26H basis set group => 4
1044Atom 27H basis set group => 4
1045Atom 28H basis set group => 4
1046Atom 29H basis set group => 4
1047Atom 30H basis set group => 4
1048Atom 31H basis set group => 4
1049Atom 32H basis set group => 4
1050Atom 33H basis set group => 4
1051Atom 34H basis set group => 4
1052Atom 35H basis set group => 4
1053Atom 36H basis set group => 4
1054Atom 37H basis set group => 4
1055Atom 38H basis set group => 4
1056Atom 39H basis set group => 4
1057Atom 40H basis set group => 4
1058Atom 41H basis set group => 4
1059Atom 42C basis set group => 3
1060Atom 43C basis set group => 3
1061Atom 44O basis set group => 6
1062Atom 45O basis set group => 6
1063Atom 46H basis set group => 4
1064Atom 47C basis set group => 3
1065Atom 48C basis set group => 3
1066Atom 49H basis set group => 4
1067Atom 50C basis set group => 3
1068Atom 51C basis set group => 3
1069Atom 52H basis set group => 4
1070Atom 53C basis set group => 3
1071Atom 54H basis set group => 4
1072Atom 55C basis set group => 3
1073Atom 56H basis set group => 4
1074Atom 57H basis set group => 4
1075Atom 58C basis set group => 3
1076Atom 59C basis set group => 3
1077Atom 60H basis set group => 4
1078Atom 61C basis set group => 3
1079Atom 62H basis set group => 4
1080Atom 63C basis set group => 3
1081Atom 64H basis set group => 4
1082Atom 65C basis set group => 3
1083Atom 66C basis set group => 3
1084Atom 67H basis set group => 4
1085Atom 68C basis set group => 3
1086Atom 69O basis set group => 6
1087-------------------------------
1088AUXILIARY BASIS SET INFORMATION
1089-------------------------------
1090There are 6 groups of distinct atoms
1091
1092 Group 1 Type Mn : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111}
1093 Group 2 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
1094 Group 3 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
1095 Group 4 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
1096 Group 5 Type B : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
1097 Group 6 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
1098
1099Atom 0Mn basis set group => 1
1100Atom 1N basis set group => 2
1101Atom 2N basis set group => 2
1102Atom 3C basis set group => 3
1103Atom 4C basis set group => 3
1104Atom 5H basis set group => 4
1105Atom 6C basis set group => 3
1106Atom 7H basis set group => 4
1107Atom 8B basis set group => 5
1108Atom 9C basis set group => 3
1109Atom 10C basis set group => 3
1110Atom 11C basis set group => 3
1111Atom 12C basis set group => 3
1112Atom 13N basis set group => 2
1113Atom 14N basis set group => 2
1114Atom 15C basis set group => 3
1115Atom 16C basis set group => 3
1116Atom 17H basis set group => 4
1117Atom 18C basis set group => 3
1118Atom 19H basis set group => 4
1119Atom 20C basis set group => 3
1120Atom 21C basis set group => 3
1121Atom 22C basis set group => 3
1122Atom 23C basis set group => 3
1123Atom 24H basis set group => 4
1124Atom 25H basis set group => 4
1125Atom 26H basis set group => 4
1126Atom 27H basis set group => 4
1127Atom 28H basis set group => 4
1128Atom 29H basis set group => 4
1129Atom 30H basis set group => 4
1130Atom 31H basis set group => 4
1131Atom 32H basis set group => 4
1132Atom 33H basis set group => 4
1133Atom 34H basis set group => 4
1134Atom 35H basis set group => 4
1135Atom 36H basis set group => 4
1136Atom 37H basis set group => 4
1137Atom 38H basis set group => 4
1138Atom 39H basis set group => 4
1139Atom 40H basis set group => 4
1140Atom 41H basis set group => 4
1141Atom 42C basis set group => 3
1142Atom 43C basis set group => 3
1143Atom 44O basis set group => 6
1144Atom 45O basis set group => 6
1145Atom 46H basis set group => 4
1146Atom 47C basis set group => 3
1147Atom 48C basis set group => 3
1148Atom 49H basis set group => 4
1149Atom 50C basis set group => 3
1150Atom 51C basis set group => 3
1151Atom 52H basis set group => 4
1152Atom 53C basis set group => 3
1153Atom 54H basis set group => 4
1154Atom 55C basis set group => 3
1155Atom 56H basis set group => 4
1156Atom 57H basis set group => 4
1157Atom 58C basis set group => 3
1158Atom 59C basis set group => 3
1159Atom 60H basis set group => 4
1160Atom 61C basis set group => 3
1161Atom 62H basis set group => 4
1162Atom 63C basis set group => 3
1163Atom 64H basis set group => 4
1164Atom 65C basis set group => 3
1165Atom 66C basis set group => 3
1166Atom 67H basis set group => 4
1167Atom 68C basis set group => 3
1168Atom 69O basis set group => 6
1169
1170
1171 ************************************************************
1172 * Program running with 16 parallel MPI-processes *
1173 * working on a common directory *
1174 ************************************************************
1175------------------------------------------------------------------------------
1176 ORCA GTO INTEGRAL CALCULATION
1177 -- RI-GTO INTEGRALS CHOSEN --
1178------------------------------------------------------------------------------
1179
1180 BASIS SET STATISTICS AND STARTUP INFO
1181
1182Gaussian basis set:
1183 # of primitive gaussian shells ... 968
1184 # of primitive gaussian functions ... 2050
1185 # of contracted shells ... 550
1186 # of contracted basis functions ... 1384
1187 Highest angular momentum ... 3
1188 Maximum contraction depth ... 8
1189Auxiliary gaussian basis set:
1190 # of primitive gaussian shells ... 1179
1191 # of primitive gaussian functions ... 3209
1192 # of contracted shells ... 738
1193 # of contracted aux-basis functions ... 2254
1194 Highest angular momentum ... 4
1195 Maximum contraction depth ... 12
1196Ratio of auxiliary to basis functions ... 1.63
1197Integral package used ... LIBINT
1198 One Electron integrals ... done
1199 Ordering auxiliary basis shells ... done
1200 Integral threshhold Thresh ... 2.500e-11
1201 Primitive cut-off TCut ... 2.500e-12
1202 Pre-screening matrix ... done
1203 Shell pair data ...
1204 Ordering of the shell pairs ... done ( 0.022 sec) 98014 of 151525 pairs
1205 Determination of significant pairs ... done ( 0.001 sec)
1206 Creation of shell pair data ... done ( 0.019 sec)
1207 Storage of shell pair data ... done ( 0.008 sec)
1208 Shell pair data done in ( 0.050 sec)
1209 Computing two index integrals ... done
1210 Cholesky decomposition of the V-matrix ... done
1211
1212
1213Timings:
1214 Total evaluation time ... 3.820 sec ( 0.064 min)
1215 One electron matrix time ... 1.643 sec ( 0.027 min) = 43.0%
1216 Schwartz matrix evaluation time ... 1.588 sec ( 0.026 min) = 41.6%
1217 Two index repulsion integral time ... 0.214 sec ( 0.004 min) = 5.6%
1218 Cholesky decomposition of V ... 0.297 sec ( 0.005 min) = 7.8%
1219 Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0%
1220
1221
1222
1223 ************************************************************
1224 * Program running with 16 parallel MPI-processes *
1225 * working on a common directory *
1226 ************************************************************
1227-------------------------------------------------------------------------------
1228 ORCA SCF
1229-------------------------------------------------------------------------------
1230
1231------------
1232SCF SETTINGS
1233------------
1234Hamiltonian:
1235 Density Functional Method .... DFT(GTOs)
1236 Exchange Functional Exchange .... TPSS
1237 Correlation Functional Correlation .... TPSS
1238 LDA part of GGA corr. LDAOpt .... PW91-LDA
1239 Gradients option PostSCFGGA .... off
1240 NL short-range parameter .... 5.000000
1241 RI-approximation to the Coulomb term is turned on
1242 Number of auxiliary basis functions .... 2254
1243
1244
1245General Settings:
1246 Integral files IntName .... MnCO3_tBuNHC_Ph_THF_optfreq
1247 Hartree-Fock type HFTyp .... RHF
1248 Total Charge Charge .... 0
1249 Multiplicity Mult .... 1
1250 Number of Electrons NEL .... 288
1251 Basis Dimension Dim .... 1384
1252 Nuclear Repulsion ENuc .... 5171.5664935562 Eh
1253
1254Convergence Acceleration:
1255 DIIS CNVDIIS .... on
1256 Start iteration DIISMaxIt .... 12
1257 Startup error DIISStart .... 0.200000
1258 # of expansion vecs DIISMaxEq .... 5
1259 Bias factor DIISBfac .... 1.050
1260 Max. coefficient DIISMaxC .... 10.000
1261 Newton-Raphson CNVNR .... off
1262 SOSCF CNVSOSCF .... off
1263 Level Shifting CNVShift .... on
1264 Level shift para. LevelShift .... 0.2500
1265 Turn off err/grad. ShiftErr .... 0.0010
1266 Zerner damping CNVZerner .... off
1267 Static damping CNVDamp .... on
1268 Fraction old density DampFac .... 0.7000
1269 Max. Damping (<1) DampMax .... 0.9800
1270 Min. Damping (>=0) DampMin .... 0.0000
1271 Turn off err/grad. DampErr .... 0.1000
1272 Fernandez-Rico CNVRico .... off
1273
1274SCF Procedure:
1275 Maximum # iterations MaxIter .... 125
1276 SCF integral mode SCFMode .... Direct
1277 Integral package .... LIBINT
1278 Reset frequeny DirectResetFreq .... 20
1279 Integral Threshold Thresh .... 2.500e-11 Eh
1280 Primitive CutOff TCut .... 2.500e-12 Eh
1281
1282Convergence Tolerance:
1283 Convergence Check Mode ConvCheckMode .... Total+1el-Energy
1284 Convergence forced ConvForced .... 0
1285 Energy Change TolE .... 1.000e-08 Eh
1286 1-El. energy change .... 1.000e-05 Eh
1287 DIIS Error TolErr .... 5.000e-07
1288
1289
1290Diagonalization of the overlap matrix:
1291Smallest eigenvalue ... 4.361e-06
1292Time for diagonalization ... 0.354 sec
1293Threshold for overlap eigenvalues ... 1.000e-08
1294Number of eigenvalues below threshold ... 0
1295Time for construction of square roots ... 0.289 sec
1296Total time needed ... 0.649 sec
1297
1298-------------------
1299DFT GRID GENERATION
1300-------------------
1301
1302General Integration Accuracy IntAcc ... 5.010
1303Radial Grid Type RadialGrid ... Gauss-Chebyshev
1304Angular Grid (max. acc.) AngularGrid ... Lebedev-434
1305Angular grid pruning method GridPruning ... 3 (G Style)
1306Weight generation scheme WeightScheme... Becke
1307Basis function cutoff BFCut ... 1.0000e-11
1308Integration weight cutoff WCut ... 1.0000e-14
1309Grids for H and He will be reduced by one unit
1310
1311# of grid points (after initial pruning) ... 625848 ( 0.0 sec)
1312# of grid points (after weights+screening) ... 521456 ( 1.6 sec)
1313nearest neighbour list constructed ... 0.0 sec
1314Grid point re-assignment to atoms done ... 0.1 sec
1315Grid point division into batches done ... 3.2 sec
1316Reduced shell lists constructed in 4.7 sec
1317
1318Total number of grid points ... 521456
1319Total number of batches ... 8178
1320Average number of points per batch ... 63
1321Average number of grid points per atom ... 7449
1322Average number of shells per batch ... 271.92 (49.44%)
1323Average number of basis functions per batch ... 677.18 (48.93%)
1324Average number of large shells per batch ... 175.87 (64.68%)
1325Average number of large basis fcns per batch ... 435.23 (64.27%)
1326Maximum spatial batch extension ... 9.53, 16.83, 14.27 au
1327Average spatial batch extension ... 0.06, 0.06, 0.06 au
1328
1329Time for grid setup = 6.409 sec
1330
1331------------------------------
1332INITIAL GUESS: MODEL POTENTIAL
1333------------------------------
1334Loading Hartree-Fock densities ... done
1335Calculating cut-offs ... done
1336Setting up the integral package ... done
1337Initializing the effective Hamiltonian ... done
1338Starting the Coulomb interaction ... done ( 0.9 sec)
1339Reading the grid ... done
1340Mapping shells ... done
1341Starting the XC term evaluation ... done ( 3.7 sec)
1342 promolecular density results
1343 # of electrons = 287.983979052
1344 EX = -262.967352748
1345 EC = -9.959273417
1346 EX+EC = -272.926626165
1347Transforming the Hamiltonian ... done ( 0.2 sec)
1348Diagonalizing the Hamiltonian ... done ( 0.3 sec)
1349Back transforming the eigenvectors ... done ( 0.1 sec)
1350Now organizing SCF variables ... done
1351 ------------------
1352 INITIAL GUESS DONE ( 11.9 sec)
1353 ------------------
1354
1355------------------------------------------------------------------------------
1356 CPCM SOLVATION MODEL
1357------------------------------------------------------------------------------
1358CPCM parameters:
1359 Epsilon ... 7.2500
1360 Refrac ... 1.4070
1361 Rsolv ... 1.3000
1362 Surface type ... GEPOL SES
1363 Epsilon function type ... CPCM
1364Solvent: ... THF
1365SMD-CDS solvent descriptors:
1366 Soln ... 1.4050
1367 Soln25 ... 1.4044
1368 Sola ... 0.0000
1369 Solb ... 0.4800
1370 Solg ... 39.4400
1371 Solc ... 0.0000
1372 Solh ... 0.0000
1373Radii:
1374 Radius for Mn used is 3.7228 Bohr (= 1.9700 Ang.)
1375 Radius for N used is 3.5716 Bohr (= 1.8900 Ang.)
1376 Radius for C used is 3.4960 Bohr (= 1.8500 Ang.)
1377 Radius for H used is 2.2677 Bohr (= 1.2000 Ang.)
1378 Radius for B used is 3.6283 Bohr (= 1.9200 Ang.)
1379 Radius for O used is 4.3350 Bohr (= 2.2940 Ang.)
1380Calculating surface ... done! ( 0.4s)
1381GEPOL surface points ... 2358
1382GEPOL Volume ... 4155.5471
1383GEPOL Surface-area ... 1708.6502
1384Calculating surface distance matrix ... done! ( 0.1s)
1385Performing Cholesky decomposition & store ... done! ( 0.3s)
1386Overall time for CPCM initialization ... 0.9s
1387--------------
1388SCF ITERATIONS
1389--------------
1390ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
1391 *** Starting incremental Fock matrix formation ***
1392 0 -2745.2229653765 0.000000000000 0.06355027 0.00057453 0.1670221 0.7000
1393 1 -2745.5666425896 -0.343677213075 0.07637893 0.00051534 0.0828014 0.7000
1394 ***Turning on DIIS***
1395 2 -2745.7189800043 -0.152337414735 0.12388281 0.00098445 0.0370327 0.0000
1396 3 -2745.9230098982 -0.204029893901 0.09073105 0.00043150 0.0507243 0.0000
1397 4 -2745.9609080576 -0.037898159422 0.01105159 0.00005804 0.1525545 0.7000
1398 5 -2745.9763139479 -0.015405890237 0.01139398 0.00005827 0.1001135 0.7000
1399 6 -2745.9856254774 -0.009311529521 0.02935599 0.00014883 0.0521835 0.0000
1400 7 -2745.9902283595 -0.004602882141 0.00581420 0.00003034 0.0326074 0.0000
1401 8 -2745.9917498549 -0.001521495340 0.00221278 0.00001499 0.0086378 0.0000
1402 9 -2745.9918666087 -0.000116753804 0.00176202 0.00000875 0.0007998 0.0000
1403 10 -2745.9918683985 -0.000001789829 0.00036969 0.00000253 0.0014297 0.0000
1404 11 -2745.9918754810 -0.000007082489 0.00034563 0.00000226 0.0008846 0.0000
1405 12 -2745.9918769542 -0.000001473193 0.00044156 0.00000230 0.0001661 0.0000
1406 13 -2745.9918767024 0.000000251844 0.00019117 0.00000138 0.0004089 0.0000
1407 14 -2745.9918770628 -0.000000360488 0.00033482 0.00000148 0.0000394 0.0000
1408 15 -2745.9918771113 -0.000000048439 0.00035732 0.00000147 0.0000636 0.0000
1409 16 -2745.9918770219 0.000000089364 0.00021983 0.00000116 0.0000616 0.0000
1410 17 -2745.9918770355 -0.000000013553 0.00049345 0.00000137 0.0000196 0.0000
1411 18 -2745.9918769179 0.000000117534 0.00009634 0.00000061 0.0000272 0.0000
1412 19 -2745.9918767016 0.000000216356 0.00055629 0.00000491 0.0000020 0.0000
1413 *** Restarting incremental Fock matrix formation ***
1414 *** Resetting DIIS ***
1415 20 -2745.9918771477 -0.000000446073 0.00122840 0.00000439 0.0000042 0.0000
1416 21 -2745.9918774946 -0.000000346968 0.00008059 0.00000036 0.0000357 0.0000
1417 22 -2745.9918775151 -0.000000020510 0.00012357 0.00000041 0.0000124 0.0000
1418 23 -2745.9918776473 -0.000000132140 0.00031493 0.00000122 0.0000019 0.0000
1419 ***DIIS convergence achieved***
1420
1421 *****************************************************
1422 * SUCCESS *
1423 * SCF CONVERGED AFTER 24 CYCLES *
1424 *****************************************************
1425
1426
1427SMD CDS free energy correction energy : -7.98400 Kcal/mol
1428Total Energy after SMD CDS correction = -2746.004601043 Eh
1429
1430----------------
1431TOTAL SCF ENERGY
1432----------------
1433
1434Total Energy : -2746.00460104 Eh -74722.58402 eV
1435
1436Components:
1437Nuclear Repulsion : 5171.56649356 Eh 140725.47863 eV
1438Electronic Energy : -7917.57109460 Eh -215448.06265 eV
1439One Electron Energy: -14055.54004065 Eh -382470.68894 eV
1440Two Electron Energy: 6137.96894605 Eh 167022.62629 eV
1441CPCM Dielectric : -0.01969276 Eh -0.53587 eV
1442SMD CDS (Gcds) : -0.01272331 Eh -0.34622 eV
1443
1444Virial components:
1445Potential Energy : -5482.90971019 Eh -149197.55827 eV
1446Kinetic Energy : 2736.90510915 Eh 74474.97425 eV
1447Virial Ratio : 2.00332474
1448
1449
1450DFT components:
1451N(Alpha) : 143.999854295890 electrons
1452N(Beta) : 143.999854295890 electrons
1453N(Total) : 287.999708591781 electrons
1454E(X) : -269.628103267114 Eh
1455E(C) : -9.957099220653 Eh
1456E(XC) : -279.585202487768 Eh
1457CPCM Solvation Model Properties:
1458Surface-charge : -0.06221156
1459Charge-correction : 0.00018263 Eh 0.00497 eV
1460Free-energy (cav+disp) : 0.00726258 Eh 0.19762 eV
1461Corrected G(solv) : -2745.99715583 Eh -74722.38142 eV
1462
1463---------------
1464SCF CONVERGENCE
1465---------------
1466
1467 Last Energy change ... -8.2797e-08 Tolerance : 1.0000e-08
1468 Last MAX-Density change ... 8.7407e-05 Tolerance : 1.0000e-07
1469 Last RMS-Density change ... 4.1644e-07 Tolerance : 5.0000e-09
1470 Last DIIS Error ... 3.1728e-07 Tolerance : 5.0000e-07
1471
1472 **** THE GBW FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.gbw) ****
1473 **** DENSITY FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.scfp.tmp) ****
1474 **** ENERGY FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.en.tmp) ****
1475----------------
1476ORBITAL ENERGIES
1477----------------
1478
1479 NO OCC E(Eh) E(eV)
1480 0 2.0000 -234.670302 -6385.7035
1481 1 2.0000 -26.956054 -733.5115
1482 2 2.0000 -23.050011 -627.2227
1483 3 2.0000 -23.047295 -627.1488
1484 4 2.0000 -23.046503 -627.1272
1485 5 2.0000 -18.932583 -515.1818
1486 6 2.0000 -18.932555 -515.1810
1487 7 2.0000 -18.922530 -514.9082
1488 8 2.0000 -14.151613 -385.0850
1489 9 2.0000 -14.151608 -385.0848
1490 10 2.0000 -14.118257 -384.1773
1491 11 2.0000 -14.118256 -384.1773
1492 12 2.0000 -10.070680 -274.0371
1493 13 2.0000 -10.070657 -274.0365
1494 14 2.0000 -10.065880 -273.9065
1495 15 2.0000 -10.038539 -273.1625
1496 16 2.0000 -10.038532 -273.1623
1497 17 2.0000 -10.026637 -272.8387
1498 18 2.0000 -10.026635 -272.8386
1499 19 2.0000 -10.005894 -272.2742
1500 20 2.0000 -10.005893 -272.2742
1501 21 2.0000 -10.004050 -272.2240
1502 22 2.0000 -10.004044 -272.2239
1503 23 2.0000 -9.989316 -271.8231
1504 24 2.0000 -9.988610 -271.8039
1505 25 2.0000 -9.988600 -271.8036
1506 26 2.0000 -9.984694 -271.6973
1507 27 2.0000 -9.984676 -271.6969
1508 28 2.0000 -9.981598 -271.6131
1509 29 2.0000 -9.980969 -271.5960
1510 30 2.0000 -9.980105 -271.5725
1511 31 2.0000 -9.978980 -271.5418
1512 32 2.0000 -9.977607 -271.5045
1513 33 2.0000 -9.977401 -271.4989
1514 34 2.0000 -9.977397 -271.4988
1515 35 2.0000 -9.977145 -271.4919
1516 36 2.0000 -9.977139 -271.4918
1517 37 2.0000 -9.973215 -271.3850
1518 38 2.0000 -9.973211 -271.3849
1519 39 2.0000 -9.971057 -271.3263
1520 40 2.0000 -9.962823 -271.1022
1521 41 2.0000 -6.575431 -178.9266
1522 42 2.0000 -3.024778 -82.3084
1523 43 2.0000 -1.916313 -52.1455
1524 44 2.0000 -1.906500 -51.8785
1525 45 2.0000 -1.904356 -51.8202
1526 46 2.0000 -1.029533 -28.0150
1527 47 2.0000 -1.028851 -27.9965
1528 48 2.0000 -1.020086 -27.7579
1529 49 2.0000 -0.952374 -25.9154
1530 50 2.0000 -0.948391 -25.8070
1531 51 2.0000 -0.846693 -23.0397
1532 52 2.0000 -0.835256 -22.7285
1533 53 2.0000 -0.790203 -21.5025
1534 54 2.0000 -0.783239 -21.3130
1535 55 2.0000 -0.747738 -20.3470
1536 56 2.0000 -0.741763 -20.1844
1537 57 2.0000 -0.695119 -18.9151
1538 58 2.0000 -0.687777 -18.7154
1539 59 2.0000 -0.687120 -18.6975
1540 60 2.0000 -0.684858 -18.6359
1541 61 2.0000 -0.680102 -18.5065
1542 62 2.0000 -0.674995 -18.3675
1543 63 2.0000 -0.640645 -17.4328
1544 64 2.0000 -0.640616 -17.4321
1545 65 2.0000 -0.639682 -17.4066
1546 66 2.0000 -0.638295 -17.3689
1547 67 2.0000 -0.590872 -16.0784
1548 68 2.0000 -0.576929 -15.6990
1549 69 2.0000 -0.565302 -15.3827
1550 70 2.0000 -0.551674 -15.0118
1551 71 2.0000 -0.546112 -14.8605
1552 72 2.0000 -0.541473 -14.7342
1553 73 2.0000 -0.540550 -14.7091
1554 74 2.0000 -0.536679 -14.6038
1555 75 2.0000 -0.526294 -14.3212
1556 76 2.0000 -0.496988 -13.5237
1557 77 2.0000 -0.492782 -13.4093
1558 78 2.0000 -0.490434 -13.3454
1559 79 2.0000 -0.488646 -13.2967
1560 80 2.0000 -0.485576 -13.2132
1561 81 2.0000 -0.470305 -12.7977
1562 82 2.0000 -0.468137 -12.7387
1563 83 2.0000 -0.460057 -12.5188
1564 84 2.0000 -0.433981 -11.8092
1565 85 2.0000 -0.424146 -11.5416
1566 86 2.0000 -0.422049 -11.4845
1567 87 2.0000 -0.419833 -11.4242
1568 88 2.0000 -0.414215 -11.2714
1569 89 2.0000 -0.411040 -11.1850
1570 90 2.0000 -0.405932 -11.0460
1571 91 2.0000 -0.405716 -11.0401
1572 92 2.0000 -0.402739 -10.9591
1573 93 2.0000 -0.401939 -10.9373
1574 94 2.0000 -0.400500 -10.8982
1575 95 2.0000 -0.396761 -10.7964
1576 96 2.0000 -0.396488 -10.7890
1577 97 2.0000 -0.394350 -10.7308
1578 98 2.0000 -0.391840 -10.6625
1579 99 2.0000 -0.389177 -10.5900
1580 100 2.0000 -0.386239 -10.5101
1581 101 2.0000 -0.384498 -10.4627
1582 102 2.0000 -0.382503 -10.4084
1583 103 2.0000 -0.381564 -10.3829
1584 104 2.0000 -0.373976 -10.1764
1585 105 2.0000 -0.372419 -10.1340
1586 106 2.0000 -0.371628 -10.1125
1587 107 2.0000 -0.367396 -9.9974
1588 108 2.0000 -0.363151 -9.8818
1589 109 2.0000 -0.361227 -9.8295
1590 110 2.0000 -0.359287 -9.7767
1591 111 2.0000 -0.351737 -9.5713
1592 112 2.0000 -0.349553 -9.5118
1593 113 2.0000 -0.344783 -9.3820
1594 114 2.0000 -0.340284 -9.2596
1595 115 2.0000 -0.337531 -9.1847
1596 116 2.0000 -0.335335 -9.1249
1597 117 2.0000 -0.331892 -9.0312
1598 118 2.0000 -0.331347 -9.0164
1599 119 2.0000 -0.329278 -8.9601
1600 120 2.0000 -0.329236 -8.9590
1601 121 2.0000 -0.324620 -8.8334
1602 122 2.0000 -0.321370 -8.7449
1603 123 2.0000 -0.309085 -8.4106
1604 124 2.0000 -0.306598 -8.3430
1605 125 2.0000 -0.299305 -8.1445
1606 126 2.0000 -0.297123 -8.0851
1607 127 2.0000 -0.294433 -8.0119
1608 128 2.0000 -0.293823 -7.9953
1609 129 2.0000 -0.282170 -7.6782
1610 130 2.0000 -0.265520 -7.2252
1611 131 2.0000 -0.263181 -7.1615
1612 132 2.0000 -0.260628 -7.0920
1613 133 2.0000 -0.244179 -6.6445
1614 134 2.0000 -0.240592 -6.5468
1615 135 2.0000 -0.233396 -6.3510
1616 136 2.0000 -0.231085 -6.2881
1617 137 2.0000 -0.223465 -6.0808
1618 138 2.0000 -0.220822 -6.0089
1619 139 2.0000 -0.220761 -6.0072
1620 140 2.0000 -0.209044 -5.6884
1621 141 2.0000 -0.200317 -5.4509
1622 142 2.0000 -0.193186 -5.2568
1623 143 2.0000 -0.181254 -4.9322
1624 144 0.0000 -0.094848 -2.5809
1625 145 0.0000 -0.047856 -1.3022
1626 146 0.0000 -0.039444 -1.0733
1627 147 0.0000 -0.035560 -0.9676
1628 148 0.0000 -0.033190 -0.9031
1629 149 0.0000 -0.028622 -0.7788
1630 150 0.0000 -0.028358 -0.7717
1631 151 0.0000 -0.018691 -0.5086
1632 152 0.0000 -0.015236 -0.4146
1633 153 0.0000 -0.008894 -0.2420
1634 154 0.0000 -0.007017 -0.1909
1635 155 0.0000 0.007356 0.2002
1636 156 0.0000 0.008373 0.2278
1637 157 0.0000 0.012093 0.3291
1638 158 0.0000 0.013202 0.3592
1639 159 0.0000 0.022022 0.5992
1640 160 0.0000 0.022683 0.6172
1641 161 0.0000 0.035814 0.9745
1642 162 0.0000 0.044127 1.2008
1643 163 0.0000 0.050865 1.3841
1644 164 0.0000 0.053664 1.4603
1645 165 0.0000 0.061291 1.6678
1646 166 0.0000 0.063417 1.7257
1647 167 0.0000 0.064288 1.7494
1648 168 0.0000 0.064317 1.7502
1649 169 0.0000 0.068901 1.8749
1650 170 0.0000 0.075296 2.0489
1651 171 0.0000 0.079657 2.1676
1652 172 0.0000 0.080558 2.1921
1653 173 0.0000 0.083419 2.2699
1654 174 0.0000 0.087945 2.3931
1655 175 0.0000 0.090440 2.4610
1656 176 0.0000 0.094666 2.5760
1657 177 0.0000 0.096308 2.6207
1658 178 0.0000 0.099850 2.7171
1659 179 0.0000 0.100712 2.7405
1660 180 0.0000 0.102890 2.7998
1661 181 0.0000 0.106150 2.8885
1662 182 0.0000 0.108167 2.9434
1663 183 0.0000 0.111896 3.0448
1664 184 0.0000 0.113312 3.0834
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1803 323 0.0000 0.485023 13.1981
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1813 333 0.0000 0.512119 13.9355
1814 334 0.0000 0.517243 14.0749
1815 335 0.0000 0.521872 14.2009
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1829 349 0.0000 0.566904 15.4262
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1831 351 0.0000 0.574111 15.6224
1832 352 0.0000 0.578738 15.7483
1833 353 0.0000 0.583708 15.8835
1834 354 0.0000 0.589313 16.0360
1835 355 0.0000 0.589465 16.0402
1836 356 0.0000 0.598770 16.2934
1837 357 0.0000 0.600172 16.3315
1838 358 0.0000 0.604068 16.4375
1839 359 0.0000 0.606602 16.5065
1840 360 0.0000 0.610109 16.6019
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1843 363 0.0000 0.617508 16.8032
1844 364 0.0000 0.626545 17.0492
1845 365 0.0000 0.630073 17.1452
1846 366 0.0000 0.630179 17.1480
1847 367 0.0000 0.632010 17.1979
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1849 369 0.0000 0.639485 17.4013
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1852 372 0.0000 0.648231 17.6393
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1856 376 0.0000 0.668865 18.2007
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1860 380 0.0000 0.680561 18.5190
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1862 382 0.0000 0.685705 18.6590
1863 383 0.0000 0.689452 18.7609
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1869 389 0.0000 0.712910 19.3993
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1900 420 0.0000 0.835526 22.7358
1901 421 0.0000 0.839424 22.8419
1902 422 0.0000 0.843381 22.9496
1903 423 0.0000 0.846048 23.0221
1904 424 0.0000 0.852664 23.2022
1905 425 0.0000 0.852730 23.2040
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1908 428 0.0000 0.866169 23.5697
1909 429 0.0000 0.869904 23.6713
1910 430 0.0000 0.873975 23.7821
1911 431 0.0000 0.876733 23.8571
1912 432 0.0000 0.876788 23.8586
1913 433 0.0000 0.883663 24.0457
1914 434 0.0000 0.890295 24.2261
1915 435 0.0000 0.895174 24.3589
1916 436 0.0000 0.896787 24.4028
1917 437 0.0000 0.899193 24.4683
1918 438 0.0000 0.899801 24.4848
1919 439 0.0000 0.901280 24.5251
1920 440 0.0000 0.908107 24.7109
1921 441 0.0000 0.910661 24.7804
1922 442 0.0000 0.913862 24.8674
1923 443 0.0000 0.915952 24.9243
1924 444 0.0000 0.918699 24.9991
1925 445 0.0000 0.924126 25.1468
1926 446 0.0000 0.929976 25.3059
1927 447 0.0000 0.932488 25.3743
1928 448 0.0000 0.937388 25.5076
1929 449 0.0000 0.938727 25.5441
1930 450 0.0000 0.940607 25.5952
1931 451 0.0000 0.945865 25.7383
1932 452 0.0000 0.951709 25.8973
1933 453 0.0000 0.959067 26.0975
1934 454 0.0000 0.969858 26.3912
1935 455 0.0000 0.972659 26.4674
1936 456 0.0000 0.975013 26.5315
1937 457 0.0000 0.979187 26.6450
1938 458 0.0000 0.988798 26.9066
1939 459 0.0000 0.988942 26.9105
1940 460 0.0000 0.992826 27.0162
1941 461 0.0000 0.992848 27.0168
1942 462 0.0000 1.000791 27.2329
1943 463 0.0000 1.001591 27.2547
1944 464 0.0000 1.001866 27.2622
1945 465 0.0000 1.014307 27.6007
1946 466 0.0000 1.015152 27.6237
1947 467 0.0000 1.020109 27.7586
1948 468 0.0000 1.023713 27.8567
1949 469 0.0000 1.027288 27.9539
1950 470 0.0000 1.027344 27.9554
1951 471 0.0000 1.035381 28.1741
1952 472 0.0000 1.037397 28.2290
1953 473 0.0000 1.049752 28.5652
1954 474 0.0000 1.049921 28.5698
1955 475 0.0000 1.053660 28.6715
1956 476 0.0000 1.060586 28.8600
1957 477 0.0000 1.068423 29.0733
1958 478 0.0000 1.069707 29.1082
1959 479 0.0000 1.076485 29.2926
1960 480 0.0000 1.076813 29.3016
1961 481 0.0000 1.082481 29.4558
1962 482 0.0000 1.092823 29.7372
1963 483 0.0000 1.095691 29.8153
1964 484 0.0000 1.100537 29.9471
1965 485 0.0000 1.101956 29.9857
1966 486 0.0000 1.107545 30.1378
1967 487 0.0000 1.107622 30.1399
1968 488 0.0000 1.112330 30.2681
1969 489 0.0000 1.115655 30.3585
1970 490 0.0000 1.117660 30.4131
1971 491 0.0000 1.119320 30.4583
1972 492 0.0000 1.123026 30.5591
1973 493 0.0000 1.125675 30.6312
1974 494 0.0000 1.133016 30.8309
1975 495 0.0000 1.135382 30.8953
1976 496 0.0000 1.137815 30.9615
1977 497 0.0000 1.140409 31.0321
1978 498 0.0000 1.151346 31.3297
1979 499 0.0000 1.153069 31.3766
1980 500 0.0000 1.161141 31.5963
1981 501 0.0000 1.163323 31.6556
1982 502 0.0000 1.169948 31.8359
1983 503 0.0000 1.173246 31.9257
1984 504 0.0000 1.178114 32.0581
1985 505 0.0000 1.181995 32.1637
1986 506 0.0000 1.182592 32.1800
1987 507 0.0000 1.186337 32.2819
1988 508 0.0000 1.188588 32.3431
1989 509 0.0000 1.192241 32.4425
1990 510 0.0000 1.194213 32.4962
1991 511 0.0000 1.194772 32.5114
1992 512 0.0000 1.200766 32.6745
1993 513 0.0000 1.208737 32.8914
1994 514 0.0000 1.209714 32.9180
1995 515 0.0000 1.211914 32.9779
1996 516 0.0000 1.214937 33.0601
1997 517 0.0000 1.221841 33.2480
1998 518 0.0000 1.227470 33.4012
1999 519 0.0000 1.230222 33.4760
2000 520 0.0000 1.234506 33.5926
2001 521 0.0000 1.245018 33.8787
2002 522 0.0000 1.249729 34.0068
2003 523 0.0000 1.255066 34.1521
2004 524 0.0000 1.257549 34.2196
2005 525 0.0000 1.259401 34.2701
2006 526 0.0000 1.263087 34.3703
2007 527 0.0000 1.269703 34.5504
2008 528 0.0000 1.270216 34.5643
2009 529 0.0000 1.274439 34.6793
2010 530 0.0000 1.278366 34.7861
2011 531 0.0000 1.278986 34.8030
2012 532 0.0000 1.287883 35.0451
2013 533 0.0000 1.288580 35.0640
2014 534 0.0000 1.294088 35.2139
2015 535 0.0000 1.296372 35.2761
2016 536 0.0000 1.306465 35.5507
2017 537 0.0000 1.310318 35.6556
2018 538 0.0000 1.312670 35.7196
2019 539 0.0000 1.321140 35.9501
2020 540 0.0000 1.323733 36.0206
2021 541 0.0000 1.325345 36.0645
2022 542 0.0000 1.333862 36.2962
2023 543 0.0000 1.342932 36.5430
2024 544 0.0000 1.343018 36.5454
2025 545 0.0000 1.346644 36.6440
2026 546 0.0000 1.348475 36.6939
2027 547 0.0000 1.348678 36.6994
2028 548 0.0000 1.364761 37.1370
2029 549 0.0000 1.370352 37.2892
2030 550 0.0000 1.374425 37.4000
2031 551 0.0000 1.380422 37.5632
2032 552 0.0000 1.381280 37.5865
2033 553 0.0000 1.389178 37.8014
2034 554 0.0000 1.396675 38.0055
2035 555 0.0000 1.396990 38.0140
2036 556 0.0000 1.411579 38.4110
2037 557 0.0000 1.415868 38.5277
2038 558 0.0000 1.419023 38.6136
2039 559 0.0000 1.420326 38.6490
2040 560 0.0000 1.422572 38.7102
2041 561 0.0000 1.436374 39.0857
2042 562 0.0000 1.442399 39.2497
2043 563 0.0000 1.443814 39.2882
2044 564 0.0000 1.455260 39.5996
2045 565 0.0000 1.457522 39.6612
2046 566 0.0000 1.460811 39.7507
2047 567 0.0000 1.463129 39.8138
2048 568 0.0000 1.469223 39.9796
2049 569 0.0000 1.476779 40.1852
2050 570 0.0000 1.482308 40.3356
2051 571 0.0000 1.485138 40.4126
2052 572 0.0000 1.489260 40.5248
2053 573 0.0000 1.491171 40.5768
2054 574 0.0000 1.494515 40.6678
2055 575 0.0000 1.505134 40.9568
2056 576 0.0000 1.506084 40.9826
2057 577 0.0000 1.507210 41.0133
2058 578 0.0000 1.509349 41.0715
2059 579 0.0000 1.515093 41.2278
2060 580 0.0000 1.519364 41.3440
2061 581 0.0000 1.523334 41.4520
2062 582 0.0000 1.529521 41.6204
2063 583 0.0000 1.531469 41.6734
2064 584 0.0000 1.535669 41.7877
2065 585 0.0000 1.538505 41.8648
2066 586 0.0000 1.544815 42.0365
2067 587 0.0000 1.546488 42.0821
2068 588 0.0000 1.550216 42.1835
2069 589 0.0000 1.553754 42.2798
2070 590 0.0000 1.561887 42.5011
2071 591 0.0000 1.563542 42.5461
2072 592 0.0000 1.564533 42.5731
2073 593 0.0000 1.574486 42.8439
2074 594 0.0000 1.576123 42.8885
2075 595 0.0000 1.579687 42.9855
2076 596 0.0000 1.581807 43.0432
2077 597 0.0000 1.585899 43.1545
2078 598 0.0000 1.587417 43.1958
2079 599 0.0000 1.588677 43.2301
2080 600 0.0000 1.592961 43.3467
2081 601 0.0000 1.599221 43.5170
2082 602 0.0000 1.601120 43.5687
2083 603 0.0000 1.602856 43.6159
2084 604 0.0000 1.606342 43.7108
2085 605 0.0000 1.607479 43.7417
2086 606 0.0000 1.612624 43.8817
2087 607 0.0000 1.612796 43.8864
2088 608 0.0000 1.620012 44.0828
2089 609 0.0000 1.621551 44.1246
2090 610 0.0000 1.623618 44.1809
2091 611 0.0000 1.626559 44.2609
2092 612 0.0000 1.627518 44.2870
2093 613 0.0000 1.630051 44.3559
2094 614 0.0000 1.635562 44.5059
2095 615 0.0000 1.644033 44.7364
2096 616 0.0000 1.648336 44.8535
2097 617 0.0000 1.651391 44.9366
2098 618 0.0000 1.654712 45.0270
2099 619 0.0000 1.656372 45.0722
2100 620 0.0000 1.660578 45.1866
2101 621 0.0000 1.660652 45.1886
2102 622 0.0000 1.664643 45.2972
2103 623 0.0000 1.669186 45.4209
2104 624 0.0000 1.675209 45.5848
2105 625 0.0000 1.677724 45.6532
2106 626 0.0000 1.685441 45.8632
2107 627 0.0000 1.685979 45.8778
2108 628 0.0000 1.691942 46.0401
2109 629 0.0000 1.699414 46.2434
2110 630 0.0000 1.702197 46.3191
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2112 632 0.0000 1.706548 46.4375
2113 633 0.0000 1.715017 46.6680
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2117 637 0.0000 1.723362 46.8951
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2119 639 0.0000 1.741348 47.3845
2120 640 0.0000 1.744347 47.4661
2121 641 0.0000 1.749190 47.5979
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2123 643 0.0000 1.758135 47.8413
2124 644 0.0000 1.760596 47.9083
2125 645 0.0000 1.765623 48.0450
2126 646 0.0000 1.770919 48.1892
2127 647 0.0000 1.783786 48.5393
2128 648 0.0000 1.788187 48.6591
2129 649 0.0000 1.790263 48.7155
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2131 651 0.0000 1.796679 48.8901
2132 652 0.0000 1.800065 48.9822
2133 653 0.0000 1.808256 49.2052
2134 654 0.0000 1.812765 49.3279
2135 655 0.0000 1.822296 49.5872
2136 656 0.0000 1.823114 49.6095
2137 657 0.0000 1.825047 49.6621
2138 658 0.0000 1.828894 49.7667
2139 659 0.0000 1.837597 50.0036
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2141 661 0.0000 1.841639 50.1135
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2144 664 0.0000 1.859635 50.6032
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2150 670 0.0000 1.895741 51.5857
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2155 675 0.0000 1.926684 52.4277
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2622 1142 0.0000 4.100481 111.5798
2623 1143 0.0000 4.102097 111.6237
2624 1144 0.0000 4.102300 111.6293
2625 1145 0.0000 4.111939 111.8916
2626 1146 0.0000 4.123480 112.2056
2627 1147 0.0000 4.126539 112.2888
2628 1148 0.0000 4.132930 112.4627
2629 1149 0.0000 4.133668 112.4828
2630 1150 0.0000 4.137034 112.5744
2631 1151 0.0000 4.143302 112.7450
2632 1152 0.0000 4.154904 113.0607
2633 1153 0.0000 4.155726 113.0830
2634 1154 0.0000 4.158318 113.1536
2635 1155 0.0000 4.166391 113.3733
2636 1156 0.0000 4.169369 113.4543
2637 1157 0.0000 4.181519 113.7849
2638 1158 0.0000 4.184627 113.8695
2639 1159 0.0000 4.187884 113.9581
2640 1160 0.0000 4.192350 114.0796
2641 1161 0.0000 4.198775 114.2545
2642 1162 0.0000 4.208141 114.5093
2643 1163 0.0000 4.220191 114.8372
2644 1164 0.0000 4.222531 114.9009
2645 1165 0.0000 4.223578 114.9294
2646 1166 0.0000 4.241064 115.4052
2647 1167 0.0000 4.241801 115.4253
2648 1168 0.0000 4.244808 115.5071
2649 1169 0.0000 4.250729 115.6682
2650 1170 0.0000 4.259314 115.9018
2651 1171 0.0000 4.262961 116.0011
2652 1172 0.0000 4.265831 116.0792
2653 1173 0.0000 4.281097 116.4946
2654 1174 0.0000 4.287749 116.6756
2655 1175 0.0000 4.288053 116.6839
2656 1176 0.0000 4.305603 117.1614
2657 1177 0.0000 4.310679 117.2995
2658 1178 0.0000 4.312045 117.3367
2659 1179 0.0000 4.315019 117.4176
2660 1180 0.0000 4.326239 117.7230
2661 1181 0.0000 4.328485 117.7841
2662 1182 0.0000 4.338570 118.0585
2663 1183 0.0000 4.338722 118.0626
2664 1184 0.0000 4.345074 118.2355
2665 1185 0.0000 4.345607 118.2500
2666 1186 0.0000 4.350945 118.3952
2667 1187 0.0000 4.364689 118.7692
2668 1188 0.0000 4.366695 118.8238
2669 1189 0.0000 4.381142 119.2169
2670 1190 0.0000 4.393550 119.5546
2671 1191 0.0000 4.399919 119.7279
2672 1192 0.0000 4.405518 119.8802
2673 1193 0.0000 4.416950 120.1913
2674 1194 0.0000 4.428713 120.5114
2675 1195 0.0000 4.434302 120.6635
2676 1196 0.0000 4.439273 120.7988
2677 1197 0.0000 4.445768 120.9755
2678 1198 0.0000 4.451556 121.1330
2679 1199 0.0000 4.454719 121.2191
2680 1200 0.0000 4.460953 121.3887
2681 1201 0.0000 4.494958 122.3140
2682 1202 0.0000 4.497267 122.3769
2683 1203 0.0000 4.498527 122.4111
2684 1204 0.0000 4.503151 122.5370
2685 1205 0.0000 4.512475 122.7907
2686 1206 0.0000 4.516445 122.8987
2687 1207 0.0000 4.530277 123.2751
2688 1208 0.0000 4.547731 123.7500
2689 1209 0.0000 4.547953 123.7561
2690 1210 0.0000 4.565310 124.2284
2691 1211 0.0000 4.570061 124.3577
2692 1212 0.0000 4.602465 125.2394
2693 1213 0.0000 4.612109 125.5019
2694 1214 0.0000 4.618127 125.6656
2695 1215 0.0000 4.636432 126.1637
2696 1216 0.0000 4.647008 126.4515
2697 1217 0.0000 4.650036 126.5339
2698 1218 0.0000 4.661143 126.8361
2699 1219 0.0000 4.675195 127.2185
2700 1220 0.0000 4.699118 127.8695
2701 1221 0.0000 4.706897 128.0812
2702 1222 0.0000 4.726764 128.6218
2703 1223 0.0000 4.738958 128.9536
2704 1224 0.0000 4.760417 129.5375
2705 1225 0.0000 4.775093 129.9369
2706 1226 0.0000 4.775575 129.9500
2707 1227 0.0000 4.778219 130.0220
2708 1228 0.0000 4.782691 130.1436
2709 1229 0.0000 4.789761 130.3360
2710 1230 0.0000 4.808994 130.8594
2711 1231 0.0000 4.816394 131.0607
2712 1232 0.0000 4.823969 131.2669
2713 1233 0.0000 4.839805 131.6978
2714 1234 0.0000 4.860519 132.2614
2715 1235 0.0000 4.865483 132.3965
2716 1236 0.0000 4.870361 132.5293
2717 1237 0.0000 4.876139 132.6865
2718 1238 0.0000 4.890327 133.0726
2719 1239 0.0000 4.896575 133.2426
2720 1240 0.0000 4.912328 133.6712
2721 1241 0.0000 4.922123 133.9378
2722 1242 0.0000 4.931524 134.1936
2723 1243 0.0000 4.943329 134.5148
2724 1244 0.0000 4.945108 134.5632
2725 1245 0.0000 4.961793 135.0173
2726 1246 0.0000 4.970955 135.2666
2727 1247 0.0000 4.978638 135.4756
2728 1248 0.0000 4.998669 136.0207
2729 1249 0.0000 5.000455 136.0693
2730 1250 0.0000 5.007986 136.2742
2731 1251 0.0000 5.008003 136.2747
2732 1252 0.0000 5.025606 136.7537
2733 1253 0.0000 5.028724 136.8385
2734 1254 0.0000 5.038087 137.0933
2735 1255 0.0000 5.050457 137.4299
2736 1256 0.0000 5.060605 137.7061
2737 1257 0.0000 5.067059 137.8817
2738 1258 0.0000 5.073183 138.0483
2739 1259 0.0000 5.083909 138.3402
2740 1260 0.0000 5.093825 138.6100
2741 1261 0.0000 5.108157 139.0000
2742 1262 0.0000 5.118008 139.2681
2743 1263 0.0000 5.118110 139.2709
2744 1264 0.0000 5.119507 139.3089
2745 1265 0.0000 5.120012 139.3226
2746 1266 0.0000 5.127879 139.5367
2747 1267 0.0000 5.137294 139.7929
2748 1268 0.0000 5.151043 140.1670
2749 1269 0.0000 5.183749 141.0570
2750 1270 0.0000 5.199671 141.4903
2751 1271 0.0000 5.210379 141.7816
2752 1272 0.0000 5.219453 142.0285
2753 1273 0.0000 5.224767 142.1731
2754 1274 0.0000 5.235183 142.4566
2755 1275 0.0000 5.237702 142.5251
2756 1276 0.0000 5.243150 142.6734
2757 1277 0.0000 5.252748 142.9345
2758 1278 0.0000 5.283142 143.7616
2759 1279 0.0000 5.285104 143.8150
2760 1280 0.0000 5.319234 144.7437
2761 1281 0.0000 5.333160 145.1227
2762 1282 0.0000 5.334950 145.1714
2763 1283 0.0000 5.347053 145.5007
2764 1284 0.0000 5.395110 146.8084
2765 1285 0.0000 5.395336 146.8146
2766 1286 0.0000 5.412940 147.2936
2767 1287 0.0000 5.425910 147.6465
2768 1288 0.0000 5.426611 147.6656
2769 1289 0.0000 5.445425 148.1776
2770 1290 0.0000 5.458729 148.5396
2771 1291 0.0000 5.465284 148.7179
2772 1292 0.0000 5.471726 148.8932
2773 1293 0.0000 5.494046 149.5006
2774 1294 0.0000 5.500711 149.6820
2775 1295 0.0000 5.501158 149.6941
2776 1296 0.0000 5.507462 149.8657
2777 1297 0.0000 5.513376 150.0266
2778 1298 0.0000 5.519788 150.2011
2779 1299 0.0000 5.535936 150.6405
2780 1300 0.0000 5.548002 150.9688
2781 1301 0.0000 5.562522 151.3639
2782 1302 0.0000 5.587964 152.0562
2783 1303 0.0000 5.614249 152.7715
2784 1304 0.0000 5.620901 152.9525
2785 1305 0.0000 5.658995 153.9891
2786 1306 0.0000 5.661741 154.0638
2787 1307 0.0000 5.693159 154.9187
2788 1308 0.0000 5.695190 154.9740
2789 1309 0.0000 5.754446 156.5864
2790 1310 0.0000 5.814120 158.2102
2791 1311 0.0000 5.853485 159.2814
2792 1312 0.0000 5.861824 159.5083
2793 1313 0.0000 5.884527 160.1261
2794 1314 0.0000 5.924822 161.2226
2795 1315 0.0000 5.965457 162.3283
2796 1316 0.0000 5.976511 162.6291
2797 1317 0.0000 5.988261 162.9489
2798 1318 0.0000 6.017350 163.7404
2799 1319 0.0000 6.079550 165.4330
2800 1320 0.0000 6.085478 165.5943
2801 1321 0.0000 6.116718 166.4444
2802 1322 0.0000 6.174658 168.0210
2803 1323 0.0000 6.219367 169.2376
2804 1324 0.0000 6.246093 169.9648
2805 1325 0.0000 6.259129 170.3196
2806 1326 0.0000 6.261558 170.3857
2807 1327 0.0000 6.267807 170.5557
2808 1328 0.0000 6.274136 170.7279
2809 1329 0.0000 6.279240 170.8668
2810 1330 0.0000 6.288034 171.1061
2811 1331 0.0000 6.290447 171.1718
2812 1332 0.0000 6.309573 171.6922
2813 1333 0.0000 6.320556 171.9911
2814 1334 0.0000 6.349594 172.7812
2815 1335 0.0000 6.580761 179.0716
2816 1336 0.0000 6.599336 179.5771
2817 1337 0.0000 6.612156 179.9259
2818 1338 0.0000 6.786541 184.6712
2819 1339 0.0000 6.820174 185.5864
2820 1340 0.0000 6.827803 185.7940
2821 1341 0.0000 6.830146 185.8577
2822 1342 0.0000 6.869451 186.9273
2823 1343 0.0000 6.875280 187.0859
2824 1344 0.0000 7.061066 192.1414
2825 1345 0.0000 7.096121 193.0953
2826 1346 0.0000 7.100714 193.2202
2827 1347 0.0000 15.807637 430.1477
2828 1348 0.0000 22.182377 603.6132
2829 1349 0.0000 22.368991 608.6912
2830 1350 0.0000 22.369295 608.6995
2831 1351 0.0000 22.378566 608.9517
2832 1352 0.0000 22.380832 609.0134
2833 1353 0.0000 22.397716 609.4728
2834 1354 0.0000 22.493034 612.0666
2835 1355 0.0000 22.505664 612.4102
2836 1356 0.0000 22.520280 612.8080
2837 1357 0.0000 22.542530 613.4134
2838 1358 0.0000 22.562628 613.9603
2839 1359 0.0000 22.577428 614.3631
2840 1360 0.0000 22.595460 614.8537
2841 1361 0.0000 22.656125 616.5045
2842 1362 0.0000 22.729856 618.5108
2843 1363 0.0000 22.738076 618.7345
2844 1364 0.0000 22.754988 619.1947
2845 1365 0.0000 22.789824 620.1426
2846 1366 0.0000 22.861033 622.0803
2847 1367 0.0000 22.891286 622.9036
2848 1368 0.0000 22.939630 624.2191
2849 1369 0.0000 22.958909 624.7437
2850 1370 0.0000 22.970615 625.0622
2851 1371 0.0000 23.033087 626.7622
2852 1372 0.0000 23.204028 631.4137
2853 1373 0.0000 23.238701 632.3572
2854 1374 0.0000 23.265685 633.0915
2855 1375 0.0000 23.272892 633.2876
2856 1376 0.0000 23.424584 637.4153
2857 1377 0.0000 32.987925 897.6471
2858 1378 0.0000 33.037534 898.9970
2859 1379 0.0000 33.211959 903.7434
2860 1380 0.0000 33.238191 904.4572
2861 1381 0.0000 43.883981 1194.1438
2862 1382 0.0000 43.902919 1194.6592
2863 1383 0.0000 43.923483 1195.2187
2864
2865 ********************************
2866 * MULLIKEN POPULATION ANALYSIS *
2867 ********************************
2868
2869-----------------------
2870MULLIKEN ATOMIC CHARGES
2871-----------------------
2872 0 Mn: 0.026691
2873 1 N : 0.099087
2874 2 N : -0.012148
2875 3 C : -0.091757
2876 4 C : -0.084864
2877 5 H : 0.182328
2878 6 C : -0.242922
2879 7 H : 0.172351
2880 8 B : 0.286677
2881 9 C : 0.008173
2882 10 C : -0.380170
2883 11 C : -0.342760
2884 12 C : -0.339228
2885 13 N : 0.099031
2886 14 N : -0.011889
2887 15 C : -0.090452
2888 16 C : -0.085195
2889 17 H : 0.182332
2890 18 C : -0.243356
2891 19 H : 0.172803
2892 20 C : 0.008065
2893 21 C : -0.380156
2894 22 C : -0.342772
2895 23 C : -0.339201
2896 24 H : 0.133128
2897 25 H : 0.132972
2898 26 H : 0.129722
2899 27 H : 0.133576
2900 28 H : 0.134897
2901 29 H : 0.130776
2902 30 H : 0.136007
2903 31 H : 0.134784
2904 32 H : 0.137730
2905 33 H : 0.133131
2906 34 H : 0.129715
2907 35 H : 0.132961
2908 36 H : 0.136017
2909 37 H : 0.137763
2910 38 H : 0.134678
2911 39 H : 0.133543
2912 40 H : 0.130767
2913 41 H : 0.134911
2914 42 C : 0.131579
2915 43 C : 0.131856
2916 44 O : -0.146178
2917 45 O : -0.146051
2918 46 H : 0.124630
2919 47 C : -0.174074
2920 48 C : -0.250757
2921 49 H : 0.128595
2922 50 C : 0.041973
2923 51 C : -0.237262
2924 52 H : 0.108217
2925 53 C : -0.108114
2926 54 H : 0.126436
2927 55 C : -0.131456
2928 56 H : 0.129571
2929 57 H : 0.122569
2930 58 C : -0.155497
2931 59 C : -0.081303
2932 60 H : 0.132989
2933 61 C : -0.155579
2934 62 H : 0.122592
2935 63 C : -0.144520
2936 64 H : 0.113061
2937 65 C : 0.050467
2938 66 C : -0.144608
2939 67 H : 0.112953
2940 68 C : -0.207397
2941 69 O : -0.152437
2942Sum of atomic charges: 0.0000000
2943
2944--------------------------------
2945MULLIKEN REDUCED ORBITAL CHARGES
2946--------------------------------
2947 0 Mns : 6.605059 s : 6.605059
2948 pz : 4.198623 p : 12.522103
2949 px : 4.115224
2950 py : 4.208256
2951 dz2 : 1.334620 d : 5.843511
2952 dxz : 1.330062
2953 dyz : 0.746202
2954 dx2y2 : 0.965184
2955 dxy : 1.467444
2956 f0 : 0.000341 f : 0.002636
2957 f+1 : 0.000195
2958 f-1 : 0.000445
2959 f+2 : 0.000670
2960 f-2 : 0.000296
2961 f+3 : 0.000438
2962 f-3 : 0.000252
2963 1 N s : 3.423965 s : 3.423965
2964 pz : 1.327804 p : 3.372751
2965 px : 1.006140
2966 py : 1.038807
2967 dz2 : 0.013692 d : 0.099007
2968 dxz : 0.016847
2969 dyz : 0.013001
2970 dx2y2 : 0.024707
2971 dxy : 0.030761
2972 f0 : 0.000546 f : 0.005190
2973 f+1 : 0.000672
2974 f-1 : 0.000756
2975 f+2 : 0.000590
2976 f-2 : 0.000753
2977 f+3 : 0.001088
2978 f-3 : 0.000786
2979 2 N s : 3.493120 s : 3.493120
2980 pz : 1.285940 p : 3.430407
2981 px : 1.039120
2982 py : 1.105347
2983 dz2 : 0.012276 d : 0.084057
2984 dxz : 0.016377
2985 dyz : 0.011066
2986 dx2y2 : 0.020241
2987 dxy : 0.024098
2988 f0 : 0.000540 f : 0.004563
2989 f+1 : 0.000421
2990 f-1 : 0.000729
2991 f+2 : 0.000750
2992 f-2 : 0.000473
2993 f+3 : 0.000625
2994 f-3 : 0.001025
2995 3 C s : 3.453335 s : 3.453335
2996 pz : 0.871321 p : 2.494732
2997 px : 0.873277
2998 py : 0.750135
2999 dz2 : 0.019258 d : 0.129220
3000 dxz : 0.027816
3001 dyz : 0.018327
3002 dx2y2 : 0.030002
3003 dxy : 0.033816
3004 f0 : 0.001212 f : 0.014470
3005 f+1 : 0.001030
3006 f-1 : 0.002135
3007 f+2 : 0.003024
3008 f-2 : 0.001011
3009 f+3 : 0.002591
3010 f-3 : 0.003469
3011 4 C s : 3.153919 s : 3.153919
3012 pz : 1.031642 p : 2.808230
3013 px : 0.805291
3014 py : 0.971297
3015 dz2 : 0.010077 d : 0.111180
3016 dxz : 0.027045
3017 dyz : 0.015198
3018 dx2y2 : 0.035808
3019 dxy : 0.023052
3020 f0 : 0.001292 f : 0.011535
3021 f+1 : 0.001661
3022 f-1 : 0.000952
3023 f+2 : 0.001429
3024 f-2 : 0.001932
3025 f+3 : 0.002273
3026 f-3 : 0.001997
3027 5 H s : 0.797289 s : 0.797289
3028 pz : 0.006482 p : 0.020383
3029 px : 0.003208
3030 py : 0.010693
3031 6 C s : 3.282283 s : 3.282283
3032 pz : 0.993818 p : 2.837563
3033 px : 0.975011
3034 py : 0.868735
3035 dz2 : 0.017889 d : 0.111640
3036 dxz : 0.013458
3037 dyz : 0.020718
3038 dx2y2 : 0.038640
3039 dxy : 0.020936
3040 f0 : 0.001168 f : 0.011435
3041 f+1 : 0.001254
3042 f-1 : 0.001606
3043 f+2 : 0.001113
3044 f-2 : 0.001999
3045 f+3 : 0.002339
3046 f-3 : 0.001957
3047 7 H s : 0.806992 s : 0.806992
3048 pz : 0.004862 p : 0.020657
3049 px : 0.012243
3050 py : 0.003553
3051 8 B s : 2.830633 s : 2.830633
3052 pz : 0.535236 p : 1.595549
3053 px : 0.632855
3054 py : 0.427458
3055 dz2 : 0.051004 d : 0.254670
3056 dxz : 0.053031
3057 dyz : 0.047952
3058 dx2y2 : 0.050633
3059 dxy : 0.052050
3060 f0 : 0.003075 f : 0.032470
3061 f+1 : 0.004359
3062 f-1 : 0.006147
3063 f+2 : 0.004214
3064 f-2 : 0.005370
3065 f+3 : 0.003963
3066 f-3 : 0.005342
3067 9 C s : 3.152249 s : 3.152249
3068 pz : 0.914980 p : 2.625633
3069 px : 0.831587
3070 py : 0.879066
3071 dz2 : 0.043246 d : 0.200689
3072 dxz : 0.037213
3073 dyz : 0.039835
3074 dx2y2 : 0.034559
3075 dxy : 0.045837
3076 f0 : 0.002055 f : 0.013256
3077 f+1 : 0.001750
3078 f-1 : 0.002178
3079 f+2 : 0.000869
3080 f-2 : 0.002096
3081 f+3 : 0.002586
3082 f-3 : 0.001723
3083 10 C s : 3.243609 s : 3.243609
3084 pz : 1.058239 p : 3.070662
3085 px : 0.982718
3086 py : 1.029705
3087 dz2 : 0.014635 d : 0.061282
3088 dxz : 0.007795
3089 dyz : 0.011337
3090 dx2y2 : 0.013174
3091 dxy : 0.014341
3092 f0 : 0.000976 f : 0.004616
3093 f+1 : 0.000465
3094 f-1 : 0.000481
3095 f+2 : 0.000490
3096 f-2 : 0.000463
3097 f+3 : 0.000710
3098 f-3 : 0.001030
3099 11 C s : 3.236528 s : 3.236528
3100 pz : 0.922359 p : 3.040888
3101 px : 1.056745
3102 py : 1.061783
3103 dz2 : 0.011248 d : 0.060766
3104 dxz : 0.011159
3105 dyz : 0.019443
3106 dx2y2 : 0.005497
3107 dxy : 0.013419
3108 f0 : 0.001038 f : 0.004578
3109 f+1 : 0.000794
3110 f-1 : 0.000909
3111 f+2 : 0.000494
3112 f-2 : 0.000397
3113 f+3 : 0.000068
3114 f-3 : 0.000877
3115 12 C s : 3.233650 s : 3.233650
3116 pz : 1.014458 p : 3.040190
3117 px : 1.055984
3118 py : 0.969748
3119 dz2 : 0.021447 d : 0.060808
3120 dxz : 0.003775
3121 dyz : 0.007854
3122 dx2y2 : 0.004884
3123 dxy : 0.022849
3124 f0 : 0.000771 f : 0.004580
3125 f+1 : 0.000276
3126 f-1 : 0.001133
3127 f+2 : 0.000368
3128 f-2 : 0.000586
3129 f+3 : 0.000400
3130 f-3 : 0.001047
3131 13 N s : 3.423985 s : 3.423985
3132 pz : 1.327847 p : 3.372801
3133 px : 1.006237
3134 py : 1.038718
3135 dz2 : 0.013693 d : 0.098993
3136 dxz : 0.016841
3137 dyz : 0.013002
3138 dx2y2 : 0.024697
3139 dxy : 0.030761
3140 f0 : 0.000546 f : 0.005189
3141 f+1 : 0.000672
3142 f-1 : 0.000756
3143 f+2 : 0.000590
3144 f-2 : 0.000752
3145 f+3 : 0.001088
3146 f-3 : 0.000785
3147 14 N s : 3.492962 s : 3.492962
3148 pz : 1.285734 p : 3.430297
3149 px : 1.039117
3150 py : 1.105446
3151 dz2 : 0.012283 d : 0.084065
3152 dxz : 0.016380
3153 dyz : 0.011063
3154 dx2y2 : 0.020244
3155 dxy : 0.024094
3156 f0 : 0.000540 f : 0.004564
3157 f+1 : 0.000422
3158 f-1 : 0.000729
3159 f+2 : 0.000750
3160 f-2 : 0.000474
3161 f+3 : 0.000625
3162 f-3 : 0.001024
3163 15 C s : 3.452524 s : 3.452524
3164 pz : 0.871364 p : 2.494216
3165 px : 0.873218
3166 py : 0.749635
3167 dz2 : 0.019268 d : 0.129242
3168 dxz : 0.027807
3169 dyz : 0.018343
3170 dx2y2 : 0.030000
3171 dxy : 0.033824
3172 f0 : 0.001212 f : 0.014471
3173 f+1 : 0.001030
3174 f-1 : 0.002135
3175 f+2 : 0.003024
3176 f-2 : 0.001012
3177 f+3 : 0.002592
3178 f-3 : 0.003466
3179 16 C s : 3.154078 s : 3.154078
3180 pz : 1.031481 p : 2.808366
3181 px : 0.805392
3182 py : 0.971493
3183 dz2 : 0.010080 d : 0.111214
3184 dxz : 0.027040
3185 dyz : 0.015217
3186 dx2y2 : 0.035824
3187 dxy : 0.023054
3188 f0 : 0.001292 f : 0.011536
3189 f+1 : 0.001661
3190 f-1 : 0.000951
3191 f+2 : 0.001429
3192 f-2 : 0.001932
3193 f+3 : 0.002271
3194 f-3 : 0.002001
3195 17 H s : 0.797285 s : 0.797285
3196 pz : 0.006482 p : 0.020383
3197 px : 0.003209
3198 py : 0.010692
3199 18 C s : 3.281802 s : 3.281802
3200 pz : 0.993873 p : 2.838416
3201 px : 0.975534
3202 py : 0.869009
3203 dz2 : 0.017897 d : 0.111702
3204 dxz : 0.013458
3205 dyz : 0.020721
3206 dx2y2 : 0.038692
3207 dxy : 0.020933
3208 f0 : 0.001169 f : 0.011436
3209 f+1 : 0.001254
3210 f-1 : 0.001605
3211 f+2 : 0.001112
3212 f-2 : 0.002001
3213 f+3 : 0.002337
3214 f-3 : 0.001958
3215 19 H s : 0.806540 s : 0.806540
3216 pz : 0.004864 p : 0.020657
3217 px : 0.012240
3218 py : 0.003552
3219 20 C s : 3.152277 s : 3.152277
3220 pz : 0.914983 p : 2.625730
3221 px : 0.831840
3222 py : 0.878907
3223 dz2 : 0.043245 d : 0.200673
3224 dxz : 0.037210
3225 dyz : 0.039829
3226 dx2y2 : 0.034541
3227 dxy : 0.045846
3228 f0 : 0.002054 f : 0.013256
3229 f+1 : 0.001751
3230 f-1 : 0.002178
3231 f+2 : 0.000869
3232 f-2 : 0.002095
3233 f+3 : 0.002586
3234 f-3 : 0.001723
3235 21 C s : 3.243581 s : 3.243581
3236 pz : 1.058262 p : 3.070672
3237 px : 0.982577
3238 py : 1.029833
3239 dz2 : 0.014650 d : 0.061287
3240 dxz : 0.007802
3241 dyz : 0.011321
3242 dx2y2 : 0.013147
3243 dxy : 0.014368
3244 f0 : 0.000976 f : 0.004616
3245 f+1 : 0.000466
3246 f-1 : 0.000480
3247 f+2 : 0.000491
3248 f-2 : 0.000462
3249 f+3 : 0.000711
3250 f-3 : 0.001029
3251 22 C s : 3.236532 s : 3.236532
3252 pz : 0.922327 p : 3.040894
3253 px : 1.056726
3254 py : 1.061841
3255 dz2 : 0.011244 d : 0.060768
3256 dxz : 0.011167
3257 dyz : 0.019443
3258 dx2y2 : 0.005501
3259 dxy : 0.013413
3260 f0 : 0.001039 f : 0.004578
3261 f+1 : 0.000795
3262 f-1 : 0.000909
3263 f+2 : 0.000494
3264 f-2 : 0.000397
3265 f+3 : 0.000068
3266 f-3 : 0.000877
3267 23 C s : 3.233637 s : 3.233637
3268 pz : 1.014528 p : 3.040175
3269 px : 1.055971
3270 py : 0.969677
3271 dz2 : 0.021453 d : 0.060809
3272 dxz : 0.003770
3273 dyz : 0.007850
3274 dx2y2 : 0.004884
3275 dxy : 0.022852
3276 f0 : 0.000771 f : 0.004580
3277 f+1 : 0.000275
3278 f-1 : 0.001133
3279 f+2 : 0.000368
3280 f-2 : 0.000585
3281 f+3 : 0.000400
3282 f-3 : 0.001047
3283 24 H s : 0.847236 s : 0.847236
3284 pz : 0.004413 p : 0.019635
3285 px : 0.008419
3286 py : 0.006804
3287 25 H s : 0.847518 s : 0.847518
3288 pz : 0.010517 p : 0.019510
3289 px : 0.004537
3290 py : 0.004456
3291 26 H s : 0.850479 s : 0.850479
3292 pz : 0.004741 p : 0.019799
3293 px : 0.008319
3294 py : 0.006739
3295 27 H s : 0.847049 s : 0.847049
3296 pz : 0.006915 p : 0.019375
3297 px : 0.004409
3298 py : 0.008051
3299 28 H s : 0.845357 s : 0.845357
3300 pz : 0.004530 p : 0.019746
3301 px : 0.008966
3302 py : 0.006250
3303 29 H s : 0.849073 s : 0.849073
3304 pz : 0.005404 p : 0.020151
3305 px : 0.008006
3306 py : 0.006741
3307 30 H s : 0.843893 s : 0.843893
3308 pz : 0.005928 p : 0.020100
3309 px : 0.004505
3310 py : 0.009667
3311 31 H s : 0.844263 s : 0.844263
3312 pz : 0.011244 p : 0.020953
3313 px : 0.004531
3314 py : 0.005177
3315 32 H s : 0.842601 s : 0.842601
3316 pz : 0.004683 p : 0.019669
3317 px : 0.008882
3318 py : 0.006105
3319 33 H s : 0.847234 s : 0.847234
3320 pz : 0.004413 p : 0.019635
3321 px : 0.008426
3322 py : 0.006796
3323 34 H s : 0.850487 s : 0.850487
3324 pz : 0.004741 p : 0.019798
3325 px : 0.008310
3326 py : 0.006747
3327 35 H s : 0.847530 s : 0.847530
3328 pz : 0.010516 p : 0.019510
3329 px : 0.004538
3330 py : 0.004456
3331 36 H s : 0.843884 s : 0.843884
3332 pz : 0.005930 p : 0.020099
3333 px : 0.004502
3334 py : 0.009667
3335 37 H s : 0.842569 s : 0.842569
3336 pz : 0.004683 p : 0.019668
3337 px : 0.008887
3338 py : 0.006099
3339 38 H s : 0.844370 s : 0.844370
3340 pz : 0.011242 p : 0.020953
3341 px : 0.004532
3342 py : 0.005179
3343 39 H s : 0.847082 s : 0.847082
3344 pz : 0.006917 p : 0.019375
3345 px : 0.004409
3346 py : 0.008049
3347 40 H s : 0.849080 s : 0.849080
3348 pz : 0.005404 p : 0.020153
3349 px : 0.008008
3350 py : 0.006740
3351 41 H s : 0.845344 s : 0.845344
3352 pz : 0.004529 p : 0.019745
3353 px : 0.008965
3354 py : 0.006252
3355 42 C s : 3.441510 s : 3.441510
3356 pz : 0.789055 p : 2.278540
3357 px : 0.702710
3358 py : 0.786774
3359 dz2 : 0.037749 d : 0.129639
3360 dxz : 0.023430
3361 dyz : 0.019661
3362 dx2y2 : 0.022836
3363 dxy : 0.025963
3364 f0 : 0.002225 f : 0.018732
3365 f+1 : 0.001069
3366 f-1 : 0.004743
3367 f+2 : 0.003386
3368 f-2 : 0.003695
3369 f+3 : 0.001753
3370 f-3 : 0.001861
3371 43 C s : 3.441418 s : 3.441418
3372 pz : 0.788885 p : 2.278353
3373 px : 0.702696
3374 py : 0.786772
3375 dz2 : 0.037740 d : 0.129644
3376 dxz : 0.023421
3377 dyz : 0.019668
3378 dx2y2 : 0.022842
3379 dxy : 0.025973
3380 f0 : 0.002222 f : 0.018729
3381 f+1 : 0.001069
3382 f-1 : 0.004743
3383 f+2 : 0.003385
3384 f-2 : 0.003694
3385 f+3 : 0.001754
3386 f-3 : 0.001862
3387 44 O s : 3.800280 s : 3.800280
3388 pz : 1.427559 p : 4.317542
3389 px : 1.473774
3390 py : 1.416209
3391 dz2 : 0.007057 d : 0.026778
3392 dxz : 0.004330
3393 dyz : 0.005786
3394 dx2y2 : 0.004668
3395 dxy : 0.004937
3396 f0 : 0.000192 f : 0.001577
3397 f+1 : 0.000092
3398 f-1 : 0.000397
3399 f+2 : 0.000276
3400 f-2 : 0.000311
3401 f+3 : 0.000141
3402 f-3 : 0.000169
3403 45 O s : 3.800257 s : 3.800257
3404 pz : 1.427591 p : 4.317436
3405 px : 1.473731
3406 py : 1.416114
3407 dz2 : 0.007056 d : 0.026780
3408 dxz : 0.004328
3409 dyz : 0.005786
3410 dx2y2 : 0.004671
3411 dxy : 0.004940
3412 f0 : 0.000191 f : 0.001577
3413 f+1 : 0.000092
3414 f-1 : 0.000397
3415 f+2 : 0.000276
3416 f-2 : 0.000311
3417 f+3 : 0.000141
3418 f-3 : 0.000169
3419 46 H s : 0.855662 s : 0.855662
3420 pz : 0.007813 p : 0.019708
3421 px : 0.007250
3422 py : 0.004644
3423 47 C s : 3.230682 s : 3.230682
3424 pz : 0.928150 p : 2.838653
3425 px : 0.934965
3426 py : 0.975537
3427 dz2 : 0.015038 d : 0.097113
3428 dxz : 0.047575
3429 dyz : 0.012773
3430 dx2y2 : 0.007800
3431 dxy : 0.013928
3432 f0 : 0.001244 f : 0.007626
3433 f+1 : 0.001736
3434 f-1 : 0.001209
3435 f+2 : 0.001302
3436 f-2 : 0.000252
3437 f+3 : 0.000586
3438 f-3 : 0.001297
3439 48 C s : 3.289960 s : 3.289960
3440 pz : 0.997663 p : 2.857194
3441 px : 0.893933
3442 py : 0.965598
3443 dz2 : 0.029333 d : 0.095983
3444 dxz : 0.024842
3445 dyz : 0.005751
3446 dx2y2 : 0.014933
3447 dxy : 0.021123
3448 f0 : 0.001421 f : 0.007619
3449 f+1 : 0.001628
3450 f-1 : 0.000304
3451 f+2 : 0.001197
3452 f-2 : 0.000874
3453 f+3 : 0.000671
3454 f-3 : 0.001523
3455 49 H s : 0.850832 s : 0.850832
3456 pz : 0.011276 p : 0.020574
3457 px : 0.004682
3458 py : 0.004616
3459 50 C s : 3.192012 s : 3.192012
3460 pz : 0.814762 p : 2.647375
3461 px : 0.918977
3462 py : 0.913636
3463 dz2 : 0.029696 d : 0.110653
3464 dxz : 0.034262
3465 dyz : 0.019190
3466 dx2y2 : 0.010730
3467 dxy : 0.016775
3468 f0 : 0.001646 f : 0.007988
3469 f+1 : 0.001961
3470 f-1 : 0.001183
3471 f+2 : 0.000902
3472 f-2 : 0.000997
3473 f+3 : 0.000426
3474 f-3 : 0.000873
3475 51 C s : 3.341321 s : 3.341321
3476 pz : 0.901513 p : 2.792261
3477 px : 0.914121
3478 py : 0.976627
3479 dz2 : 0.016718 d : 0.096034
3480 dxz : 0.042539
3481 dyz : 0.011972
3482 dx2y2 : 0.009913
3483 dxy : 0.014892
3484 f0 : 0.001322 f : 0.007646
3485 f+1 : 0.001715
3486 f-1 : 0.001063
3487 f+2 : 0.001315
3488 f-2 : 0.000308
3489 f+3 : 0.000614
3490 f-3 : 0.001308
3491 52 H s : 0.872049 s : 0.872049
3492 pz : 0.007849 p : 0.019734
3493 px : 0.007324
3494 py : 0.004560
3495 53 C s : 3.178555 s : 3.178555
3496 pz : 0.945798 p : 2.824410
3497 px : 0.905237
3498 py : 0.973374
3499 dz2 : 0.027271 d : 0.097496
3500 dxz : 0.029937
3501 dyz : 0.006385
3502 dx2y2 : 0.013818
3503 dxy : 0.020084
3504 f0 : 0.001436 f : 0.007655
3505 f+1 : 0.001564
3506 f-1 : 0.000365
3507 f+2 : 0.001233
3508 f-2 : 0.000907
3509 f+3 : 0.000659
3510 f-3 : 0.001491
3511 54 H s : 0.853877 s : 0.853877
3512 pz : 0.010824 p : 0.019687
3513 px : 0.004240
3514 py : 0.004623
3515 55 C s : 3.184750 s : 3.184750
3516 pz : 0.922517 p : 2.843473
3517 px : 0.949505
3518 py : 0.971452
3519 dz2 : 0.033810 d : 0.095612
3520 dxz : 0.023509
3521 dyz : 0.020454
3522 dx2y2 : 0.011751
3523 dxy : 0.006088
3524 f0 : 0.001603 f : 0.007622
3525 f+1 : 0.001648
3526 f-1 : 0.001244
3527 f+2 : 0.000784
3528 f-2 : 0.000995
3529 f+3 : 0.000826
3530 f-3 : 0.000522
3531 56 H s : 0.850699 s : 0.850699
3532 pz : 0.004059 p : 0.019731
3533 px : 0.011037
3534 py : 0.004635
3535 57 H s : 0.857635 s : 0.857635
3536 pz : 0.005588 p : 0.019796
3537 px : 0.004602
3538 py : 0.009606
3539 58 C s : 3.235475 s : 3.235475
3540 pz : 0.916834 p : 2.817585
3541 px : 0.964695
3542 py : 0.936055
3543 dz2 : 0.019933 d : 0.094819
3544 dxz : 0.015275
3545 dyz : 0.041572
3546 dx2y2 : 0.008951
3547 dxy : 0.009087
3548 f0 : 0.000957 f : 0.007619
3549 f+1 : 0.001321
3550 f-1 : 0.002370
3551 f+2 : 0.000859
3552 f-2 : 0.000466
3553 f+3 : 0.000919
3554 f-3 : 0.000728
3555 59 C s : 3.180853 s : 3.180853
3556 pz : 0.932189 p : 2.797077
3557 px : 0.939564
3558 py : 0.925324
3559 dz2 : 0.034682 d : 0.095758
3560 dxz : 0.005037
3561 dyz : 0.017853
3562 dx2y2 : 0.017195
3563 dxy : 0.020992
3564 f0 : 0.001133 f : 0.007615
3565 f+1 : 0.000114
3566 f-1 : 0.002067
3567 f+2 : 0.000911
3568 f-2 : 0.001171
3569 f+3 : 0.001462
3570 f-3 : 0.000757
3571 60 H s : 0.847340 s : 0.847340
3572 pz : 0.011610 p : 0.019671
3573 px : 0.004415
3574 py : 0.003646
3575 61 C s : 3.235474 s : 3.235474
3576 pz : 0.916854 p : 2.817650
3577 px : 0.964700
3578 py : 0.936095
3579 dz2 : 0.019934 d : 0.094836
3580 dxz : 0.015276
3581 dyz : 0.041590
3582 dx2y2 : 0.008949
3583 dxy : 0.009086
3584 f0 : 0.000957 f : 0.007619
3585 f+1 : 0.001321
3586 f-1 : 0.002370
3587 f+2 : 0.000859
3588 f-2 : 0.000466
3589 f+3 : 0.000918
3590 f-3 : 0.000728
3591 62 H s : 0.857613 s : 0.857613
3592 pz : 0.005588 p : 0.019796
3593 px : 0.004602
3594 py : 0.009605
3595 63 C s : 3.262821 s : 3.262821
3596 pz : 0.869053 p : 2.773306
3597 px : 0.939666
3598 py : 0.964587
3599 dz2 : 0.025644 d : 0.100745
3600 dxz : 0.020248
3601 dyz : 0.035687
3602 dx2y2 : 0.011031
3603 dxy : 0.008135
3604 f0 : 0.001054 f : 0.007649
3605 f+1 : 0.001454
3606 f-1 : 0.002389
3607 f+2 : 0.000819
3608 f-2 : 0.000493
3609 f+3 : 0.000740
3610 f-3 : 0.000700
3611 64 H s : 0.866731 s : 0.866731
3612 pz : 0.005967 p : 0.020207
3613 px : 0.004376
3614 py : 0.009864
3615 65 C s : 3.108428 s : 3.108428
3616 pz : 0.996232 p : 2.718538
3617 px : 0.895694
3618 py : 0.826612
3619 dz2 : 0.020230 d : 0.114539
3620 dxz : 0.016492
3621 dyz : 0.035360
3622 dx2y2 : 0.021343
3623 dxy : 0.021114
3624 f0 : 0.000791 f : 0.008028
3625 f+1 : 0.000454
3626 f-1 : 0.002523
3627 f+2 : 0.001141
3628 f-2 : 0.001227
3629 f+3 : 0.001154
3630 f-3 : 0.000739
3631 66 C s : 3.262757 s : 3.262757
3632 pz : 0.869156 p : 2.773472
3633 px : 0.939663
3634 py : 0.964652
3635 dz2 : 0.025649 d : 0.100730
3636 dxz : 0.020248
3637 dyz : 0.035664
3638 dx2y2 : 0.011034
3639 dxy : 0.008134
3640 f0 : 0.001054 f : 0.007649
3641 f+1 : 0.001454
3642 f-1 : 0.002389
3643 f+2 : 0.000819
3644 f-2 : 0.000493
3645 f+3 : 0.000740
3646 f-3 : 0.000700
3647 67 H s : 0.866837 s : 0.866837
3648 pz : 0.005967 p : 0.020210
3649 px : 0.004377
3650 py : 0.009866
3651 68 C s : 3.631145 s : 3.631145
3652 pz : 0.723079 p : 2.414100
3653 px : 0.961563
3654 py : 0.729457
3655 dz2 : 0.011101 d : 0.141655
3656 dxz : 0.047567
3657 dyz : 0.006923
3658 dx2y2 : 0.022150
3659 dxy : 0.053915
3660 f0 : 0.002287 f : 0.020496
3661 f+1 : 0.003005
3662 f-1 : 0.000402
3663 f+2 : 0.004174
3664 f-2 : 0.000584
3665 f+3 : 0.003760
3666 f-3 : 0.006284
3667 69 O s : 3.801304 s : 3.801304
3668 pz : 1.499507 p : 4.323097
3669 px : 1.329501
3670 py : 1.494089
3671 dz2 : 0.002291 d : 0.026486
3672 dxz : 0.008903
3673 dyz : 0.000323
3674 dx2y2 : 0.006267
3675 dxy : 0.008701
3676 f0 : 0.000190 f : 0.001550
3677 f+1 : 0.000191
3678 f-1 : 0.000030
3679 f+2 : 0.000346
3680 f-2 : 0.000025
3681 f+3 : 0.000250
3682 f-3 : 0.000517
3683
3684
3685 *******************************
3686 * LOEWDIN POPULATION ANALYSIS *
3687 *******************************
3688
3689----------------------
3690LOEWDIN ATOMIC CHARGES
3691----------------------
3692 0 Mn: -0.422972
3693 1 N : 0.293069
3694 2 N : 0.340041
3695 3 C : -0.154609
3696 4 C : -0.205830
3697 5 H : 0.148825
3698 6 C : -0.191837
3699 7 H : 0.154048
3700 8 B : -0.771500
3701 9 C : -0.344108
3702 10 C : -0.241376
3703 11 C : -0.248102
3704 12 C : -0.246491
3705 13 N : 0.293090
3706 14 N : 0.340098
3707 15 C : -0.154652
3708 16 C : -0.205823
3709 17 H : 0.148828
3710 18 C : -0.191921
3711 19 H : 0.154088
3712 20 C : -0.344102
3713 21 C : -0.241380
3714 22 C : -0.248107
3715 23 C : -0.246492
3716 24 H : 0.132699
3717 25 H : 0.127309
3718 26 H : 0.126534
3719 27 H : 0.129971
3720 28 H : 0.133025
3721 29 H : 0.124674
3722 30 H : 0.136626
3723 31 H : 0.134489
3724 32 H : 0.135703
3725 33 H : 0.132696
3726 34 H : 0.126537
3727 35 H : 0.127306
3728 36 H : 0.136633
3729 37 H : 0.135706
3730 38 H : 0.134462
3731 39 H : 0.129967
3732 40 H : 0.124668
3733 41 H : 0.133031
3734 42 C : -0.193915
3735 43 C : -0.193832
3736 44 O : 0.217827
3737 45 O : 0.217897
3738 46 H : 0.146667
3739 47 C : -0.152499
3740 48 C : -0.104666
3741 49 H : 0.156417
3742 50 C : -0.050124
3743 51 C : -0.115969
3744 52 H : 0.156381
3745 53 C : -0.154738
3746 54 H : 0.146752
3747 55 C : -0.153528
3748 56 H : 0.146580
3749 57 H : 0.148830
3750 58 C : -0.135533
3751 59 C : -0.127971
3752 60 H : 0.149680
3753 61 C : -0.135529
3754 62 H : 0.148829
3755 63 C : -0.068839
3756 64 H : 0.162067
3757 65 C : -0.037295
3758 66 C : -0.068865
3759 67 H : 0.162016
3760 68 C : -0.249584
3761 69 O : 0.208122
3762
3763-------------------------------
3764LOEWDIN REDUCED ORBITAL CHARGES
3765-------------------------------
3766 0 Mns : 6.165972 s : 6.165972
3767 pz : 4.259789 p : 12.716257
3768 px : 4.175676
3769 py : 4.280792
3770 dz2 : 1.380852 d : 6.534418
3771 dxz : 1.407420
3772 dyz : 1.161502
3773 dx2y2 : 1.139997
3774 dxy : 1.444648
3775 f0 : 0.000683 f : 0.006324
3776 f+1 : 0.000485
3777 f-1 : 0.001088
3778 f+2 : 0.001686
3779 f-2 : 0.000721
3780 f+3 : 0.001272
3781 f-3 : 0.000389
3782 1 N s : 2.880052 s : 2.880052
3783 pz : 1.214592 p : 3.487833
3784 px : 1.110288
3785 py : 1.162952
3786 dz2 : 0.040842 d : 0.317318
3787 dxz : 0.048755
3788 dyz : 0.045293
3789 dx2y2 : 0.086673
3790 dxy : 0.095755
3791 f0 : 0.001884 f : 0.021729
3792 f+1 : 0.002560
3793 f-1 : 0.001429
3794 f+2 : 0.002747
3795 f-2 : 0.003482
3796 f+3 : 0.006533
3797 f-3 : 0.003093
3798 2 N s : 2.869087 s : 2.869087
3799 pz : 1.154055 p : 3.484143
3800 px : 1.156308
3801 py : 1.173780
3802 dz2 : 0.035251 d : 0.286308
3803 dxz : 0.054139
3804 dyz : 0.035292
3805 dx2y2 : 0.079781
3806 dxy : 0.081845
3807 f0 : 0.001686 f : 0.020421
3808 f+1 : 0.001527
3809 f-1 : 0.002443
3810 f+2 : 0.003602
3811 f-2 : 0.001815
3812 f+3 : 0.003213
3813 f-3 : 0.006135
3814 3 C s : 2.847831 s : 2.847831
3815 pz : 0.869134 p : 2.734385
3816 px : 0.947940
3817 py : 0.917311
3818 dz2 : 0.063801 d : 0.486479
3819 dxz : 0.085822
3820 dyz : 0.078095
3821 dx2y2 : 0.140912
3822 dxy : 0.117848
3823 f0 : 0.006352 f : 0.085914
3824 f+1 : 0.006551
3825 f-1 : 0.009712
3826 f+2 : 0.018648
3827 f-2 : 0.005295
3828 f+3 : 0.017534
3829 f-3 : 0.021821
3830 4 C s : 2.771512 s : 2.771512
3831 pz : 0.977991 p : 2.923428
3832 px : 0.936279
3833 py : 1.009158
3834 dz2 : 0.036840 d : 0.443800
3835 dxz : 0.104842
3836 dyz : 0.051331
3837 dx2y2 : 0.138041
3838 dxy : 0.112746
3839 f0 : 0.005252 f : 0.067089
3840 f+1 : 0.010680
3841 f-1 : 0.002681
3842 f+2 : 0.005887
3843 f-2 : 0.013430
3844 f+3 : 0.015795
3845 f-3 : 0.013365
3846 5 H s : 0.787138 s : 0.787138
3847 pz : 0.020332 p : 0.064037
3848 px : 0.009462
3849 py : 0.034244
3850 6 C s : 2.768671 s : 2.768671
3851 pz : 0.945508 p : 2.903158
3852 px : 1.011175
3853 py : 0.946475
3854 dz2 : 0.063539 d : 0.451841
3855 dxz : 0.048146
3856 dyz : 0.086185
3857 dx2y2 : 0.149836
3858 dxy : 0.104134
3859 f0 : 0.005529 f : 0.068166
3860 f+1 : 0.006895
3861 f-1 : 0.006815
3862 f+2 : 0.006159
3863 f-2 : 0.013293
3864 f+3 : 0.013882
3865 f-3 : 0.015594
3866 7 H s : 0.781783 s : 0.781783
3867 pz : 0.014864 p : 0.064169
3868 px : 0.039009
3869 py : 0.010296
3870 8 B s : 2.533434 s : 2.533434
3871 pz : 0.738313 p : 2.118819
3872 px : 0.758341
3873 py : 0.622166
3874 dz2 : 0.204329 d : 0.912229
3875 dxz : 0.165397
3876 dyz : 0.175030
3877 dx2y2 : 0.189340
3878 dxy : 0.178132
3879 f0 : 0.023521 f : 0.207017
3880 f+1 : 0.026709
3881 f-1 : 0.035517
3882 f+2 : 0.026627
3883 f-2 : 0.032474
3884 f+3 : 0.030278
3885 f-3 : 0.031893
3886 9 C s : 2.704659 s : 2.704659
3887 pz : 1.016760 p : 2.864589
3888 px : 0.891183
3889 py : 0.956647
3890 dz2 : 0.154046 d : 0.692827
3891 dxz : 0.115061
3892 dyz : 0.138825
3893 dx2y2 : 0.122477
3894 dxy : 0.162419
3895 f0 : 0.010907 f : 0.082033
3896 f+1 : 0.012261
3897 f-1 : 0.011932
3898 f+2 : 0.008573
3899 f-2 : 0.012517
3900 f+3 : 0.014369
3901 f-3 : 0.011473
3902 10 C s : 2.820660 s : 2.820660
3903 pz : 1.053781 p : 3.125370
3904 px : 1.025226
3905 py : 1.046363
3906 dz2 : 0.066974 d : 0.268910
3907 dxz : 0.032892
3908 dyz : 0.049839
3909 dx2y2 : 0.052531
3910 dxy : 0.066675
3911 f0 : 0.003912 f : 0.026435
3912 f+1 : 0.003403
3913 f-1 : 0.001767
3914 f+2 : 0.004502
3915 f-2 : 0.003850
3916 f+3 : 0.003948
3917 f-3 : 0.005053
3918 11 C s : 2.830546 s : 2.830546
3919 pz : 1.004657 p : 3.129456
3920 px : 1.062991
3921 py : 1.061808
3922 dz2 : 0.062625 d : 0.262850
3923 dxz : 0.046004
3924 dyz : 0.082270
3925 dx2y2 : 0.018972
3926 dxy : 0.052980
3927 f0 : 0.005338 f : 0.025250
3928 f+1 : 0.005842
3929 f-1 : 0.004392
3930 f+2 : 0.004100
3931 f-2 : 0.001997
3932 f+3 : 0.000456
3933 f-3 : 0.003123
3934 12 C s : 2.830134 s : 2.830134
3935 pz : 1.043956 p : 3.128337
3936 px : 1.062200
3937 py : 1.022181
3938 dz2 : 0.088782 d : 0.262704
3939 dxz : 0.014322
3940 dyz : 0.044208
3941 dx2y2 : 0.026893
3942 dxy : 0.088499
3943 f0 : 0.002827 f : 0.025316
3944 f+1 : 0.002059
3945 f-1 : 0.005742
3946 f+2 : 0.004210
3947 f-2 : 0.003795
3948 f+3 : 0.002099
3949 f-3 : 0.004584
3950 13 N s : 2.880078 s : 2.880078
3951 pz : 1.214627 p : 3.487838
3952 px : 1.110326
3953 py : 1.162885
3954 dz2 : 0.040842 d : 0.317268
3955 dxz : 0.048746
3956 dyz : 0.045287
3957 dx2y2 : 0.086645
3958 dxy : 0.095747
3959 f0 : 0.001884 f : 0.021726
3960 f+1 : 0.002560
3961 f-1 : 0.001429
3962 f+2 : 0.002747
3963 f-2 : 0.003482
3964 f+3 : 0.006532
3965 f-3 : 0.003092
3966 14 N s : 2.869067 s : 2.869067
3967 pz : 1.154012 p : 3.484093
3968 px : 1.156266
3969 py : 1.173815
3970 dz2 : 0.035274 d : 0.286319
3971 dxz : 0.054151
3972 dyz : 0.035290
3973 dx2y2 : 0.079771
3974 dxy : 0.081832
3975 f0 : 0.001687 f : 0.020422
3976 f+1 : 0.001527
3977 f-1 : 0.002444
3978 f+2 : 0.003601
3979 f-2 : 0.001817
3980 f+3 : 0.003216
3981 f-3 : 0.006130
3982 15 C s : 2.847776 s : 2.847776
3983 pz : 0.869200 p : 2.734379
3984 px : 0.948025
3985 py : 0.917155
3986 dz2 : 0.063833 d : 0.486585
3987 dxz : 0.085803
3988 dyz : 0.078161
3989 dx2y2 : 0.140940
3990 dxy : 0.117849
3991 f0 : 0.006353 f : 0.085912
3992 f+1 : 0.006551
3993 f-1 : 0.009715
3994 f+2 : 0.018647
3995 f-2 : 0.005297
3996 f+3 : 0.017541
3997 f-3 : 0.021807
3998 16 C s : 2.771504 s : 2.771504
3999 pz : 0.977918 p : 2.923396
4000 px : 0.936219
4001 py : 1.009259
4002 dz2 : 0.036855 d : 0.443831
4003 dxz : 0.104824
4004 dyz : 0.051361
4005 dx2y2 : 0.138060
4006 dxy : 0.112731
4007 f0 : 0.005253 f : 0.067092
4008 f+1 : 0.010678
4009 f-1 : 0.002680
4010 f+2 : 0.005895
4011 f-2 : 0.013421
4012 f+3 : 0.015781
4013 f-3 : 0.013383
4014 17 H s : 0.787137 s : 0.787137
4015 pz : 0.020334 p : 0.064035
4016 px : 0.009464
4017 py : 0.034237
4018 18 C s : 2.768668 s : 2.768668
4019 pz : 0.945543 p : 2.903243
4020 px : 1.011112
4021 py : 0.946588
4022 dz2 : 0.063536 d : 0.451842
4023 dxz : 0.048150
4024 dyz : 0.086201
4025 dx2y2 : 0.149830
4026 dxy : 0.104125
4027 f0 : 0.005532 f : 0.068169
4028 f+1 : 0.006895
4029 f-1 : 0.006817
4030 f+2 : 0.006156
4031 f-2 : 0.013298
4032 f+3 : 0.013869
4033 f-3 : 0.015603
4034 19 H s : 0.781728 s : 0.781728
4035 pz : 0.014869 p : 0.064184
4036 px : 0.039019
4037 py : 0.010296
4038 20 C s : 2.704667 s : 2.704667
4039 pz : 1.016757 p : 2.864585
4040 px : 0.891345
4041 py : 0.956482
4042 dz2 : 0.154062 d : 0.692820
4043 dxz : 0.115088
4044 dyz : 0.138781
4045 dx2y2 : 0.122444
4046 dxy : 0.162445
4047 f0 : 0.010901 f : 0.082030
4048 f+1 : 0.012264
4049 f-1 : 0.011937
4050 f+2 : 0.008572
4051 f-2 : 0.012515
4052 f+3 : 0.014370
4053 f-3 : 0.011471
4054 21 C s : 2.820655 s : 2.820655
4055 pz : 1.053781 p : 3.125373
4056 px : 1.025179
4057 py : 1.046412
4058 dz2 : 0.067015 d : 0.268917
4059 dxz : 0.032934
4060 dyz : 0.049756
4061 dx2y2 : 0.052448
4062 dxy : 0.066764
4063 f0 : 0.003910 f : 0.026435
4064 f+1 : 0.003408
4065 f-1 : 0.001765
4066 f+2 : 0.004505
4067 f-2 : 0.003847
4068 f+3 : 0.003952
4069 f-3 : 0.005048
4070 22 C s : 2.830551 s : 2.830551
4071 pz : 1.004640 p : 3.129464
4072 px : 1.062996
4073 py : 1.061827
4074 dz2 : 0.062615 d : 0.262843
4075 dxz : 0.046036
4076 dyz : 0.082256
4077 dx2y2 : 0.018987
4078 dxy : 0.052949
4079 f0 : 0.005338 f : 0.025250
4080 f+1 : 0.005845
4081 f-1 : 0.004392
4082 f+2 : 0.004098
4083 f-2 : 0.001998
4084 f+3 : 0.000456
4085 f-3 : 0.003122
4086 23 C s : 2.830138 s : 2.830138
4087 pz : 1.043986 p : 3.128331
4088 px : 1.062186
4089 py : 1.022160
4090 dz2 : 0.088796 d : 0.262707
4091 dxz : 0.014307
4092 dyz : 0.044181
4093 dx2y2 : 0.026898
4094 dxy : 0.088525
4095 f0 : 0.002828 f : 0.025315
4096 f+1 : 0.002055
4097 f-1 : 0.005742
4098 f+2 : 0.004212
4099 f-2 : 0.003794
4100 f+3 : 0.002101
4101 f-3 : 0.004585
4102 24 H s : 0.807188 s : 0.807188
4103 pz : 0.012815 p : 0.060113
4104 px : 0.028027
4105 py : 0.019272
4106 25 H s : 0.812512 s : 0.812512
4107 pz : 0.033014 p : 0.060179
4108 px : 0.013317
4109 py : 0.013848
4110 26 H s : 0.812826 s : 0.812826
4111 pz : 0.014540 p : 0.060640
4112 px : 0.026595
4113 py : 0.019505
4114 27 H s : 0.809698 s : 0.809698
4115 pz : 0.019671 p : 0.060331
4116 px : 0.013092
4117 py : 0.027569
4118 28 H s : 0.806836 s : 0.806836
4119 pz : 0.012362 p : 0.060139
4120 px : 0.029151
4121 py : 0.018626
4122 29 H s : 0.814198 s : 0.814198
4123 pz : 0.014644 p : 0.061128
4124 px : 0.025814
4125 py : 0.020670
4126 30 H s : 0.802370 s : 0.802370
4127 pz : 0.018883 p : 0.061004
4128 px : 0.012769
4129 py : 0.029351
4130 31 H s : 0.803463 s : 0.803463
4131 pz : 0.035220 p : 0.062047
4132 px : 0.012903
4133 py : 0.013924
4134 32 H s : 0.804396 s : 0.804396
4135 pz : 0.013806 p : 0.059901
4136 px : 0.025977
4137 py : 0.020119
4138 33 H s : 0.807191 s : 0.807191
4139 pz : 0.012813 p : 0.060114
4140 px : 0.028051
4141 py : 0.019249
4142 34 H s : 0.812825 s : 0.812825
4143 pz : 0.014540 p : 0.060639
4144 px : 0.026568
4145 py : 0.019531
4146 35 H s : 0.812516 s : 0.812516
4147 pz : 0.033006 p : 0.060179
4148 px : 0.013321
4149 py : 0.013852
4150 36 H s : 0.802365 s : 0.802365
4151 pz : 0.018887 p : 0.061002
4152 px : 0.012765
4153 py : 0.029350
4154 37 H s : 0.804392 s : 0.804392
4155 pz : 0.013807 p : 0.059901
4156 px : 0.025998
4157 py : 0.020096
4158 38 H s : 0.803495 s : 0.803495
4159 pz : 0.035214 p : 0.062043
4160 px : 0.012904
4161 py : 0.013925
4162 39 H s : 0.809703 s : 0.809703
4163 pz : 0.019677 p : 0.060329
4164 px : 0.013093
4165 py : 0.027560
4166 40 H s : 0.814201 s : 0.814201
4167 pz : 0.014645 p : 0.061132
4168 px : 0.025820
4169 py : 0.020667
4170 41 H s : 0.806829 s : 0.806829
4171 pz : 0.012361 p : 0.060139
4172 px : 0.029146
4173 py : 0.018632
4174 42 C s : 3.031791 s : 3.031791
4175 pz : 0.889639 p : 2.536518
4176 px : 0.728970
4177 py : 0.917909
4178 dz2 : 0.127981 d : 0.537869
4179 dxz : 0.084799
4180 dyz : 0.135289
4181 dx2y2 : 0.094629
4182 dxy : 0.095172
4183 f0 : 0.010112 f : 0.087737
4184 f+1 : 0.004836
4185 f-1 : 0.021957
4186 f+2 : 0.017796
4187 f-2 : 0.016618
4188 f+3 : 0.007949
4189 f-3 : 0.008470
4190 43 C s : 3.031845 s : 3.031845
4191 pz : 0.889497 p : 2.536459
4192 px : 0.728951
4193 py : 0.918011
4194 dz2 : 0.127924 d : 0.537798
4195 dxz : 0.084750
4196 dyz : 0.135273
4197 dx2y2 : 0.094654
4198 dxy : 0.095198
4199 f0 : 0.010101 f : 0.087730
4200 f+1 : 0.004831
4201 f-1 : 0.021957
4202 f+2 : 0.017790
4203 f-2 : 0.016618
4204 f+3 : 0.007956
4205 f-3 : 0.008478
4206 44 O s : 3.402165 s : 3.402165
4207 pz : 1.455391 p : 4.310133
4208 px : 1.383980
4209 py : 1.470762
4210 dz2 : 0.012020 d : 0.063845
4211 dxz : 0.008466
4212 dyz : 0.022846
4213 dx2y2 : 0.010551
4214 dxy : 0.009962
4215 f0 : 0.000667 f : 0.006031
4216 f+1 : 0.000289
4217 f-1 : 0.001519
4218 f+2 : 0.001341
4219 f-2 : 0.001200
4220 f+3 : 0.000537
4221 f-3 : 0.000478
4222 45 O s : 3.402161 s : 3.402161
4223 pz : 1.455324 p : 4.310067
4224 px : 1.383956
4225 py : 1.470788
4226 dz2 : 0.012013 d : 0.063845
4227 dxz : 0.008461
4228 dyz : 0.022844
4229 dx2y2 : 0.010558
4230 dxy : 0.009969
4231 f0 : 0.000667 f : 0.006031
4232 f+1 : 0.000289
4233 f-1 : 0.001518
4234 f+2 : 0.001341
4235 f-2 : 0.001200
4236 f+3 : 0.000537
4237 f-3 : 0.000479
4238 46 H s : 0.795195 s : 0.795195
4239 pz : 0.023308 p : 0.058138
4240 px : 0.021712
4241 py : 0.013118
4242 47 C s : 2.772407 s : 2.772407
4243 pz : 1.026542 p : 2.948072
4244 px : 1.030242
4245 py : 0.891288
4246 dz2 : 0.084757 d : 0.389490
4247 dxz : 0.169934
4248 dyz : 0.042744
4249 dx2y2 : 0.045133
4250 dxy : 0.046923
4251 f0 : 0.009463 f : 0.042530
4252 f+1 : 0.010283
4253 f-1 : 0.005754
4254 f+2 : 0.006635
4255 f-2 : 0.001342
4256 f+3 : 0.004398
4257 f-3 : 0.004655
4258 48 C s : 2.761040 s : 2.761040
4259 pz : 0.989427 p : 2.909753
4260 px : 1.043433
4261 py : 0.876893
4262 dz2 : 0.121068 d : 0.392065
4263 dxz : 0.118466
4264 dyz : 0.015346
4265 dx2y2 : 0.067080
4266 dxy : 0.070105
4267 f0 : 0.007662 f : 0.041807
4268 f+1 : 0.010246
4269 f-1 : 0.001312
4270 f+2 : 0.007757
4271 f-2 : 0.005261
4272 f+3 : 0.005076
4273 f-3 : 0.004493
4274 49 H s : 0.784816 s : 0.784816
4275 pz : 0.032777 p : 0.058767
4276 px : 0.012890
4277 py : 0.013100
4278 50 C s : 2.717293 s : 2.717293
4279 pz : 1.020164 p : 2.855986
4280 px : 1.041416
4281 py : 0.794406
4282 dz2 : 0.129708 d : 0.430466
4283 dxz : 0.140253
4284 dyz : 0.068743
4285 dx2y2 : 0.049279
4286 dxy : 0.042483
4287 f0 : 0.010644 f : 0.046379
4288 f+1 : 0.012553
4289 f-1 : 0.004512
4290 f+2 : 0.007106
4291 f-2 : 0.006367
4292 f+3 : 0.002460
4293 f-3 : 0.002737
4294 51 C s : 2.762545 s : 2.762545
4295 pz : 1.011593 p : 2.916213
4296 px : 1.022186
4297 py : 0.882433
4298 dz2 : 0.084008 d : 0.395434
4299 dxz : 0.177129
4300 dyz : 0.039123
4301 dx2y2 : 0.048401
4302 dxy : 0.046775
4303 f0 : 0.009158 f : 0.041776
4304 f+1 : 0.010274
4305 f-1 : 0.004980
4306 f+2 : 0.006871
4307 f-2 : 0.001377
4308 f+3 : 0.004402
4309 f-3 : 0.004713
4310 52 H s : 0.785933 s : 0.785933
4311 pz : 0.022995 p : 0.057686
4312 px : 0.021600
4313 py : 0.013090
4314 53 C s : 2.771985 s : 2.771985
4315 pz : 0.995127 p : 2.949594
4316 px : 1.061910
4317 py : 0.892557
4318 dz2 : 0.112143 d : 0.390472
4319 dxz : 0.123717
4320 dyz : 0.017241
4321 dx2y2 : 0.063670
4322 dxy : 0.073700
4323 f0 : 0.007630 f : 0.042688
4324 f+1 : 0.010245
4325 f-1 : 0.001575
4326 f+2 : 0.007836
4327 f-2 : 0.005841
4328 f+3 : 0.005099
4329 f-3 : 0.004461
4330 54 H s : 0.795064 s : 0.795064
4331 pz : 0.032444 p : 0.058184
4332 px : 0.012588
4333 py : 0.013152
4334 55 C s : 2.772540 s : 2.772540
4335 pz : 1.065543 p : 2.948305
4336 px : 0.993419
4337 py : 0.889343
4338 dz2 : 0.130417 d : 0.389830
4339 dxz : 0.117748
4340 dyz : 0.074603
4341 dx2y2 : 0.051155
4342 dxy : 0.015907
4343 f0 : 0.010206 f : 0.042853
4344 f+1 : 0.011282
4345 f-1 : 0.004248
4346 f+2 : 0.006388
4347 f-2 : 0.006477
4348 f+3 : 0.003050
4349 f-3 : 0.001202
4350 56 H s : 0.795174 s : 0.795174
4351 pz : 0.011982 p : 0.058246
4352 px : 0.033169
4353 py : 0.013095
4354 57 H s : 0.792822 s : 0.792822
4355 pz : 0.016555 p : 0.058349
4356 px : 0.013103
4357 py : 0.028691
4358 58 C s : 2.770424 s : 2.770424
4359 pz : 1.046739 p : 2.938403
4360 px : 0.882376
4361 py : 1.009287
4362 dz2 : 0.101440 d : 0.384101
4363 dxz : 0.055686
4364 dyz : 0.153904
4365 dx2y2 : 0.045429
4366 dxy : 0.027642
4367 f0 : 0.007492 f : 0.042605
4368 f+1 : 0.005541
4369 f-1 : 0.014977
4370 f+2 : 0.004680
4371 f-2 : 0.002802
4372 f+3 : 0.003118
4373 f-3 : 0.003995
4374 59 C s : 2.772668 s : 2.772668
4375 pz : 0.991254 p : 2.923004
4376 px : 0.861539
4377 py : 1.070211
4378 dz2 : 0.125181 d : 0.389486
4379 dxz : 0.012020
4380 dyz : 0.103902
4381 dx2y2 : 0.069976
4382 dxy : 0.078408
4383 f0 : 0.004486 f : 0.042813
4384 f+1 : 0.000099
4385 f-1 : 0.014295
4386 f+2 : 0.006663
4387 f-2 : 0.007758
4388 f+3 : 0.004106
4389 f-3 : 0.005406
4390 60 H s : 0.792197 s : 0.792197
4391 pz : 0.034946 p : 0.058123
4392 px : 0.012470
4393 py : 0.010707
4394 61 C s : 2.770422 s : 2.770422
4395 pz : 1.046762 p : 2.938400
4396 px : 0.882373
4397 py : 1.009265
4398 dz2 : 0.101432 d : 0.384102
4399 dxz : 0.055684
4400 dyz : 0.153925
4401 dx2y2 : 0.045422
4402 dxy : 0.027639
4403 f0 : 0.007493 f : 0.042605
4404 f+1 : 0.005541
4405 f-1 : 0.014978
4406 f+2 : 0.004680
4407 f-2 : 0.002802
4408 f+3 : 0.003117
4409 f-3 : 0.003995
4410 62 H s : 0.792823 s : 0.792823
4411 pz : 0.016556 p : 0.058349
4412 px : 0.013103
4413 py : 0.028690
4414 63 C s : 2.758979 s : 2.758979
4415 pz : 1.035364 p : 2.871464
4416 px : 0.836108
4417 py : 0.999992
4418 dz2 : 0.106712 d : 0.396427
4419 dxz : 0.061590
4420 dyz : 0.154039
4421 dx2y2 : 0.048727
4422 dxy : 0.025359
4423 f0 : 0.007337 f : 0.041969
4424 f+1 : 0.005832
4425 f-1 : 0.015253
4426 f+2 : 0.004560
4427 f-2 : 0.002686
4428 f+3 : 0.002585
4429 f-3 : 0.003716
4430 64 H s : 0.779921 s : 0.779921
4431 pz : 0.017033 p : 0.058011
4432 px : 0.012392
4433 py : 0.028587
4434 65 C s : 2.708526 s : 2.708526
4435 pz : 1.046926 p : 2.847400
4436 px : 0.783388
4437 py : 1.017086
4438 dz2 : 0.104873 d : 0.435473
4439 dxz : 0.043954
4440 dyz : 0.135172
4441 dx2y2 : 0.078334
4442 dxy : 0.073140
4443 f0 : 0.004174 f : 0.045896
4444 f+1 : 0.002020
4445 f-1 : 0.016485
4446 f+2 : 0.006989
4447 f-2 : 0.007678
4448 f+3 : 0.003321
4449 f-3 : 0.005228
4450 66 C s : 2.758969 s : 2.758969
4451 pz : 1.035346 p : 2.871468
4452 px : 0.836131
4453 py : 0.999992
4454 dz2 : 0.106730 d : 0.396456
4455 dxz : 0.061595
4456 dyz : 0.154028
4457 dx2y2 : 0.048743
4458 dxy : 0.025361
4459 f0 : 0.007336 f : 0.041971
4460 f+1 : 0.005832
4461 f-1 : 0.015253
4462 f+2 : 0.004561
4463 f-2 : 0.002687
4464 f+3 : 0.002585
4465 f-3 : 0.003717
4466 67 H s : 0.779977 s : 0.779977
4467 pz : 0.017031 p : 0.058007
4468 px : 0.012393
4469 py : 0.028583
4470 68 C s : 3.000514 s : 3.000514
4471 pz : 0.740396 p : 2.585097
4472 px : 1.105972
4473 py : 0.738729
4474 dz2 : 0.059602 d : 0.572706
4475 dxz : 0.175146
4476 dyz : 0.017299
4477 dx2y2 : 0.146534
4478 dxy : 0.174124
4479 f0 : 0.010045 f : 0.091266
4480 f+1 : 0.013660
4481 f-1 : 0.001766
4482 f+2 : 0.018267
4483 f-2 : 0.001712
4484 f+3 : 0.020970
4485 f-3 : 0.024846
4486 69 O s : 3.396436 s : 3.396436
4487 pz : 1.394011 p : 4.324291
4488 px : 1.540698
4489 py : 1.389582
4490 dz2 : 0.008410 d : 0.065071
4491 dxz : 0.016093
4492 dyz : 0.000480
4493 dx2y2 : 0.024865
4494 dxy : 0.015222
4495 f0 : 0.000572 f : 0.006080
4496 f+1 : 0.001125
4497 f-1 : 0.000080
4498 f+2 : 0.001029
4499 f-2 : 0.000063
4500 f+3 : 0.001821
4501 f-3 : 0.001390
4502
4503
4504 *****************************
4505 * MAYER POPULATION ANALYSIS *
4506 *****************************
4507
4508 NA - Mulliken gross atomic population
4509 ZA - Total nuclear charge
4510 QA - Mulliken gross atomic charge
4511 VA - Mayer's total valence
4512 BVA - Mayer's bonded valence
4513 FA - Mayer's free valence
4514
4515 ATOM NA ZA QA VA BVA FA
4516 0 Mn 24.9733 25.0000 0.0267 5.9612 5.9612 0.0000
4517 1 N 6.9009 7.0000 0.0991 3.2585 3.2585 0.0000
4518 2 N 7.0121 7.0000 -0.0121 3.3544 3.3544 0.0000
4519 3 C 6.0918 6.0000 -0.0918 3.4291 3.4291 0.0000
4520 4 C 6.0849 6.0000 -0.0849 3.8293 3.8293 -0.0000
4521 5 H 0.8177 1.0000 0.1823 0.9701 0.9701 -0.0000
4522 6 C 6.2429 6.0000 -0.2429 4.0122 4.0122 0.0000
4523 7 H 0.8276 1.0000 0.1724 0.9680 0.9680 -0.0000
4524 8 B 4.7133 5.0000 0.2867 3.3493 3.3493 -0.0000
4525 9 C 5.9918 6.0000 0.0082 3.9663 3.9663 -0.0000
4526 10 C 6.3802 6.0000 -0.3802 3.9544 3.9544 0.0000
4527 11 C 6.3428 6.0000 -0.3428 3.8395 3.8395 0.0000
4528 12 C 6.3392 6.0000 -0.3392 3.8442 3.8442 0.0000
4529 13 N 6.9010 7.0000 0.0990 3.2584 3.2584 -0.0000
4530 14 N 7.0119 7.0000 -0.0119 3.3548 3.3548 -0.0000
4531 15 C 6.0905 6.0000 -0.0905 3.4297 3.4297 -0.0000
4532 16 C 6.0852 6.0000 -0.0852 3.8302 3.8302 -0.0000
4533 17 H 0.8177 1.0000 0.1823 0.9701 0.9701 -0.0000
4534 18 C 6.2434 6.0000 -0.2434 4.0126 4.0126 0.0000
4535 19 H 0.8272 1.0000 0.1728 0.9678 0.9678 0.0000
4536 20 C 5.9919 6.0000 0.0081 3.9665 3.9665 -0.0000
4537 21 C 6.3802 6.0000 -0.3802 3.9543 3.9543 -0.0000
4538 22 C 6.3428 6.0000 -0.3428 3.8395 3.8395 -0.0000
4539 23 C 6.3392 6.0000 -0.3392 3.8441 3.8441 -0.0000
4540 24 H 0.8669 1.0000 0.1331 0.9736 0.9736 -0.0000
4541 25 H 0.8670 1.0000 0.1330 0.9851 0.9851 -0.0000
4542 26 H 0.8703 1.0000 0.1297 0.9766 0.9766 -0.0000
4543 27 H 0.8664 1.0000 0.1336 0.9768 0.9768 -0.0000
4544 28 H 0.8651 1.0000 0.1349 0.9744 0.9744 0.0000
4545 29 H 0.8692 1.0000 0.1308 0.9767 0.9767 0.0000
4546 30 H 0.8640 1.0000 0.1360 0.9743 0.9743 -0.0000
4547 31 H 0.8652 1.0000 0.1348 0.9741 0.9741 -0.0000
4548 32 H 0.8623 1.0000 0.1377 0.9718 0.9718 -0.0000
4549 33 H 0.8669 1.0000 0.1331 0.9736 0.9736 0.0000
4550 34 H 0.8703 1.0000 0.1297 0.9766 0.9766 -0.0000
4551 35 H 0.8670 1.0000 0.1330 0.9851 0.9851 -0.0000
4552 36 H 0.8640 1.0000 0.1360 0.9743 0.9743 0.0000
4553 37 H 0.8622 1.0000 0.1378 0.9718 0.9718 0.0000
4554 38 H 0.8653 1.0000 0.1347 0.9741 0.9741 -0.0000
4555 39 H 0.8665 1.0000 0.1335 0.9768 0.9768 -0.0000
4556 40 H 0.8692 1.0000 0.1308 0.9768 0.9768 0.0000
4557 41 H 0.8651 1.0000 0.1349 0.9744 0.9744 -0.0000
4558 42 C 5.8684 6.0000 0.1316 3.2316 3.2316 -0.0000
4559 43 C 5.8681 6.0000 0.1319 3.2310 3.2310 0.0000
4560 44 O 8.1462 8.0000 -0.1462 2.3566 2.3566 0.0000
4561 45 O 8.1461 8.0000 -0.1461 2.3566 2.3566 0.0000
4562 46 H 0.8754 1.0000 0.1246 0.9646 0.9646 -0.0000
4563 47 C 6.1741 6.0000 -0.1741 3.8819 3.8819 -0.0000
4564 48 C 6.2508 6.0000 -0.2508 3.9128 3.9128 -0.0000
4565 49 H 0.8714 1.0000 0.1286 0.9626 0.9626 -0.0000
4566 50 C 5.9580 6.0000 0.0420 3.5082 3.5082 -0.0000
4567 51 C 6.2373 6.0000 -0.2373 3.8002 3.8002 -0.0000
4568 52 H 0.8918 1.0000 0.1082 0.9821 0.9821 -0.0000
4569 53 C 6.1081 6.0000 -0.1081 3.8038 3.8038 -0.0000
4570 54 H 0.8736 1.0000 0.1264 0.9606 0.9606 -0.0000
4571 55 C 6.1315 6.0000 -0.1315 3.8535 3.8535 -0.0000
4572 56 H 0.8704 1.0000 0.1296 0.9602 0.9602 -0.0000
4573 57 H 0.8774 1.0000 0.1226 0.9655 0.9655 0.0000
4574 58 C 6.1555 6.0000 -0.1555 3.8598 3.8598 0.0000
4575 59 C 6.0813 6.0000 -0.0813 3.7958 3.7958 -0.0000
4576 60 H 0.8670 1.0000 0.1330 0.9588 0.9588 -0.0000
4577 61 C 6.1556 6.0000 -0.1556 3.8598 3.8598 0.0000
4578 62 H 0.8774 1.0000 0.1226 0.9655 0.9655 0.0000
4579 63 C 6.1445 6.0000 -0.1445 3.9371 3.9371 0.0000
4580 64 H 0.8869 1.0000 0.1131 0.9798 0.9798 0.0000
4581 65 C 5.9495 6.0000 0.0505 3.5326 3.5326 -0.0000
4582 66 C 6.1446 6.0000 -0.1446 3.9372 3.9372 -0.0000
4583 67 H 0.8870 1.0000 0.1130 0.9797 0.9797 -0.0000
4584 68 C 6.2074 6.0000 -0.2074 3.3486 3.3486 0.0000
4585 69 O 8.1524 8.0000 -0.1524 2.3558 2.3558 0.0000
4586
4587 Mayer bond orders larger than 0.1
4588B( 0-Mn, 3-C ) : 0.6997 B( 0-Mn, 15-C ) : 0.7001 B( 0-Mn, 42-C ) : 1.0934
4589B( 0-Mn, 43-C ) : 1.0927 B( 0-Mn, 44-O ) : 0.1515 B( 0-Mn, 45-O ) : 0.1515
4590B( 0-Mn, 63-C ) : 0.1400 B( 0-Mn, 65-C ) : 0.1312 B( 0-Mn, 66-C ) : 0.1399
4591B( 0-Mn, 68-C ) : 1.2146 B( 0-Mn, 69-O ) : 0.1629 B( 1-N , 3-C ) : 1.2322
4592B( 1-N , 4-C ) : 1.1042 B( 1-N , 9-C ) : 0.8731 B( 2-N , 3-C ) : 1.3434
4593B( 2-N , 6-C ) : 1.1517 B( 2-N , 8-B ) : 0.8431 B( 4-C , 5-H ) : 0.9327
4594B( 4-C , 6-C ) : 1.6462 B( 6-C , 7-H ) : 0.9632 B( 8-B , 14-N ) : 0.8432
4595B( 8-B , 50-C ) : 0.8193 B( 8-B , 65-C ) : 1.0164 B( 9-C , 10-C ) : 0.9890
4596B( 9-C , 11-C ) : 0.9938 B( 9-C , 12-C ) : 1.0004 B( 10-C , 36-H ) : 0.9562
4597B( 10-C , 37-H ) : 0.9477 B( 10-C , 38-H ) : 0.9627 B( 11-C , 39-H ) : 0.9681
4598B( 11-C , 40-H ) : 0.9477 B( 11-C , 41-H ) : 0.9554 B( 12-C , 33-H ) : 0.9571
4599B( 12-C , 34-H ) : 0.9436 B( 12-C , 35-H ) : 0.9672 B( 13-N , 15-C ) : 1.2321
4600B( 13-N , 16-C ) : 1.1042 B( 13-N , 20-C ) : 0.8731 B( 14-N , 15-C ) : 1.3436
4601B( 14-N , 18-C ) : 1.1517 B( 16-C , 17-H ) : 0.9327 B( 16-C , 18-C ) : 1.6468
4602B( 18-C , 19-H ) : 0.9628 B( 20-C , 21-C ) : 0.9891 B( 20-C , 22-C ) : 0.9938
4603B( 20-C , 23-C ) : 1.0004 B( 21-C , 30-H ) : 0.9562 B( 21-C , 31-H ) : 0.9627
4604B( 21-C , 32-H ) : 0.9477 B( 22-C , 27-H ) : 0.9681 B( 22-C , 28-H ) : 0.9554
4605B( 22-C , 29-H ) : 0.9477 B( 23-C , 24-H ) : 0.9571 B( 23-C , 25-H ) : 0.9672
4606B( 23-C , 26-H ) : 0.9436 B( 42-C , 44-O ) : 2.1421 B( 43-C , 45-O ) : 2.1422
4607B( 46-H , 47-C ) : 0.9922 B( 47-C , 48-C ) : 1.3887 B( 47-C , 55-C ) : 1.3796
4608B( 48-C , 49-H ) : 0.9730 B( 48-C , 50-C ) : 1.3886 B( 50-C , 51-C ) : 1.2410
4609B( 51-C , 52-H ) : 1.0312 B( 51-C , 53-C ) : 1.3485 B( 53-C , 54-H ) : 0.9899
4610B( 53-C , 55-C ) : 1.3590 B( 55-C , 56-H ) : 0.9820 B( 57-H , 58-C ) : 0.9935
4611B( 58-C , 59-C ) : 1.3430 B( 58-C , 66-C ) : 1.3724 B( 59-C , 60-H ) : 0.9868
4612B( 59-C , 61-C ) : 1.3429 B( 61-C , 62-H ) : 0.9936 B( 61-C , 63-C ) : 1.3725
4613B( 63-C , 64-H ) : 0.9769 B( 63-C , 65-C ) : 1.2328 B( 65-C , 66-C ) : 1.2330
4614B( 66-C , 67-H ) : 0.9769 B( 68-C , 69-O ) : 2.1156
4615
4616-------
4617TIMINGS
4618-------
4619
4620Total SCF time: 0 days 0 hours 5 min 48 sec
4621
4622Total time .... 348.727 sec
4623Sum of individual times .... 341.007 sec ( 97.8%)
4624
4625Fock matrix formation .... 294.723 sec ( 84.5%)
4626 Split-RI-J .... 68.914 sec ( 23.4% of F)
4627 XC integration .... 167.343 sec ( 56.8% of F)
4628 Basis function eval. .... 17.645 sec ( 10.5% of XC)
4629 Density eval. .... 60.391 sec ( 36.1% of XC)
4630 XC-Functional eval. .... 2.747 sec ( 1.6% of XC)
4631 XC-Potential eval. .... 53.452 sec ( 31.9% of XC)
4632Diagonalization .... 12.071 sec ( 3.5%)
4633Density matrix formation .... 0.668 sec ( 0.2%)
4634Population analysis .... 4.124 sec ( 1.2%)
4635Initial guess .... 5.492 sec ( 1.6%)
4636Orbital Transformation .... 0.000 sec ( 0.0%)
4637Orbital Orthonormalization .... 0.000 sec ( 0.0%)
4638DIIS solution .... 17.520 sec ( 5.0%)
4639Grid generation .... 6.409 sec ( 1.8%)
4640
4641
4642-------------------------------------------------------------------------------
4643 DFT DISPERSION CORRECTION
4644
4645 DFTD3 V3.1 Rev 1
4646 USING Becke-Johnson damping
4647-------------------------------------------------------------------------------
4648The TPSS functional is recognized
4649Using three-body term ABC
4650Active option DFTDOPT ... 4
4651
4652molecular C6(AA) [au] = 58860.413929
4653
4654
4655 DFT-D V3
4656 parameters
4657 s6 scaling factor : 1.0000
4658 a1 scaling factor : 0.4535
4659 s8 scaling factor : 1.9435
4660 a2 scaling factor : 4.4752
4661 Damping factor alpha9(ATM): 16.0000
4662 ad hoc parameters k1-k3 : 16.0000 1.3333 -4.0000
4663
4664 Edisp/kcal,au: -98.441800722968 -0.156876978422
4665 E6 /kcal : -49.047648898
4666 E8 /kcal : -50.322168290
4667 E6(ABC) : 0.928016465
4668 % E8 : 51.118699496
4669 % E6(ABC) : -0.942705698
4670
4671------------------------- ----------------
4672Dispersion correction -0.156876978
4673------------------------- ----------------
4674
4675
4676------------------------- --------------------
4677FINAL SINGLE POINT ENERGY -2746.161478021012
4678------------------------- --------------------
4679
4680
4681
4682 ************************************************************
4683 * Program running with 16 parallel MPI-processes *
4684 * working on a common directory *
4685 ************************************************************
4686------------------------------------------------------------------------------
4687 ORCA SCF GRADIENT CALCULATION
4688------------------------------------------------------------------------------
4689
4690Gradient of the Kohn-Sham DFT energy:
4691Kohn-Sham wavefunction type ... RKS
4692Hartree-Fock exchange scaling ... 0.000
4693Number of operators ... 1
4694Number of atoms ... 70
4695Basis set dimensions ... 1384
4696Integral neglect threshold ... 2.5e-11
4697Integral primitive cutoff ... 2.5e-12
4698
4699Nuclear repulsion gradient ... done
4700One Electron Gradient ... done
4701Pre-screening matrix ... done
4702RI-J gradient ... done
4703Exchange-correlation gradient ... done
4704Dispersion correction ... done
4705
4706------------------
4707CARTESIAN GRADIENT
4708------------------
4709
4710 1 Mn : 0.012313241 0.000096616 0.006886391
4711 2 N : -0.002159988 -0.001384453 -0.000638178
4712 3 N : 0.000656649 -0.002336048 -0.002088598
4713 4 C : -0.003853154 -0.006073049 -0.004939757
4714 5 C : 0.002196415 0.004466557 0.002905184
4715 6 H : 0.000385278 -0.002227544 -0.000801074
4716 7 C : 0.006944573 0.001983370 0.002508519
4717 8 H : -0.002267770 0.000059662 -0.000541759
4718 9 B : -0.004117839 0.000006352 0.003181944
4719 10 C : 0.000557023 -0.001765927 -0.000527235
4720 11 C : -0.005463398 -0.003623573 -0.001882521
4721 12 C : -0.000866651 0.001549102 0.006463450
4722 13 C : 0.000647883 0.005437571 -0.004423112
4723 14 N : -0.002135397 0.001377262 -0.000660354
4724 15 N : 0.000640033 0.002375137 -0.002095349
4725 16 C : -0.003869083 0.005958937 -0.004873322
4726 17 C : 0.002203474 -0.004444914 0.002958961
4727 18 H : 0.000376164 0.002225499 -0.000798322
4728 19 C : 0.006944327 -0.002002368 0.002479320
4729 20 H : -0.002256239 -0.000067172 -0.000553548
4730 21 C : 0.000564284 0.001777832 -0.000547122
4731 22 C : -0.005469870 0.003619380 -0.001881447
4732 23 C : -0.000863321 -0.001557874 0.006462735
4733 24 C : 0.000651106 -0.005441862 -0.004409649
4734 25 H : 0.000643702 0.000618145 0.000114910
4735 26 H : -0.000129879 -0.000049306 0.001511269
4736 27 H : -0.000741327 0.000696836 -0.000244267
4737 28 H : 0.000240353 -0.000534518 -0.000892157
4738 29 H : 0.000654259 0.000349382 -0.000397316
4739 30 H : -0.000467016 0.000587941 -0.000549380
4740 31 H : 0.000597691 -0.001523626 -0.000651523
4741 32 H : 0.000448258 -0.000336517 0.001861851
4742 33 H : 0.000790119 0.000226330 -0.000016169
4743 34 H : 0.000642101 -0.000616483 0.000120037
4744 35 H : -0.000734861 -0.000694560 -0.000244469
4745 36 H : -0.000137559 0.000044291 0.001517745
4746 37 H : 0.000591761 0.001516035 -0.000656549
4747 38 H : 0.000797419 -0.000222314 -0.000017343
4748 39 H : 0.000458495 0.000335005 0.001866055
4749 40 H : 0.000243462 0.000536582 -0.000893391
4750 41 H : -0.000471577 -0.000578100 -0.000548950
4751 42 H : 0.000653999 -0.000351169 -0.000394054
4752 43 C : -0.001987846 -0.006111062 -0.006472006
4753 44 C : -0.001975694 0.006105486 -0.006440344
4754 45 O : 0.001591024 0.005982720 0.004813092
4755 46 O : 0.001576673 -0.005984710 0.004788564
4756 47 H : -0.001039828 0.000000877 0.001014008
4757 48 C : 0.001906337 -0.000000913 -0.002553969
4758 49 C : -0.002211106 0.000005277 -0.004339804
4759 50 H : 0.000510266 0.000003271 0.002376546
4760 51 C : 0.001848688 -0.000013813 0.000566557
4761 52 C : -0.003977007 -0.000008670 0.002924378
4762 53 H : 0.002144190 0.000016877 -0.001380698
4763 54 C : 0.000993921 0.000003161 0.002937021
4764 55 H : -0.000435831 0.000000554 -0.001348116
4765 56 C : 0.003413595 -0.000001125 0.001131308
4766 57 H : -0.001368312 0.000000213 -0.000289784
4767 58 H : -0.000097369 -0.001454594 0.000907338
4768 59 C : 0.000118654 0.002475968 -0.001380918
4769 60 C : 0.000269427 -0.000020941 -0.002703371
4770 61 H : -0.000135564 0.000003046 0.001468737
4771 62 C : 0.000116046 -0.002453205 -0.001423878
4772 63 H : -0.000097399 0.001447203 0.000913190
4773 64 C : -0.001123183 -0.005051298 0.002542053
4774 65 H : 0.000297076 0.002844520 -0.001897307
4775 66 C : -0.001511614 -0.000034941 -0.000802932
4776 67 C : -0.001129908 0.005079231 0.002482248
4777 68 H : 0.000308497 -0.002846921 -0.001885958
4778 69 C : -0.010455152 -0.000007776 0.001353976
4779 70 O : 0.006024507 0.000008796 -0.001224315
4780
4781Difference to translation invariance:
4782 : -0.0005897757 -0.0000003208 -0.0002529248
4783
4784Norm of the cartesian gradient ... 0.0400032664
4785RMS gradient ... 0.0027604876
4786MAX gradient ... 0.0123132410
4787
4788-------
4789TIMINGS
4790-------
4791
4792Total SCF gradient time ... 60.365 sec
4793
4794One electron gradient .... 2.429 sec ( 4.0%)
4795Prescreening matrices .... 0.720 sec ( 1.2%)
4796RI-J Coulomb gradient .... 10.620 sec ( 17.6%)
4797XC gradient .... 26.291 sec ( 43.6%)
4798CPCM gradient .... 19.643 sec ( 32.5%)
4799 A-Matrix (El+Nuc) .... 0.215 sec ( 0.4%)
4800 Potential .... 19.428 sec ( 32.2%)
4801------------------------------------------------------------------------------
4802 ORCA GEOMETRY RELAXATION STEP
4803------------------------------------------------------------------------------
4804
4805Reading the OPT-File .... done
4806Getting information on internals .... done
4807Copying old internal coords+grads .... done
4808Making the new internal coordinates .... (new redundants).... done
4809Validating the new internal coordinates .... (new redundants).... done
4810Calculating the B-matrix .... done
4811Calculating the G,G- and P matrices .... done
4812Transforming gradient to internals .... done
4813Projecting the internal gradient .... done
4814Number of atoms .... 70
4815Number of internal coordinates .... 441
4816Current Energy .... -2746.161478021 Eh
4817Current gradient norm .... 0.040003266 Eh/bohr
4818Maximum allowed component of the step .... 0.300
4819Current trust radius .... 0.300
4820Evaluating the initial hessian .... (Almloef) done
4821Projecting the Hessian .... done
4822Forming the augmented Hessian .... done
4823Diagonalizing the augmented Hessian .... done
4824Last element of RFO vector .... 0.988644785
4825Lowest eigenvalues of augmented Hessian:
4826 -0.001790713 0.006699581 0.008297220 0.009256745 0.009356287
4827Length of the computed step .... 0.151997346
4828The final length of the internal step .... 0.151997346
4829Converting the step to cartesian space:
4830 Initial RMS(Int)= 0.0072379688
4831Transforming coordinates:
4832 Iter 0: RMS(Cart)= 0.0489712591 RMS(Int)= 1.1189330451
4833 Iter 1: RMS(Cart)= 0.0007332523 RMS(Int)= 0.0001438007
4834 Iter 2: RMS(Cart)= 0.0000216644 RMS(Int)= 0.0000070019
4835 Iter 3: RMS(Cart)= 0.0000078193 RMS(Int)= 0.0000031142
4836 Iter 4: RMS(Cart)= 0.0000038772 RMS(Int)= 0.0000015507
4837 Iter 5: RMS(Cart)= 0.0000019317 RMS(Int)= 0.0000007727
4838 Iter 6: RMS(Cart)= 0.0000009625 RMS(Int)= 0.0000003850
4839 Iter 7: RMS(Cart)= 0.0000004796 RMS(Int)= 0.0000001918
4840 Iter 8: RMS(Cart)= 0.0000002390 RMS(Int)= 0.0000000956
4841 Iter 9: RMS(Cart)= 0.0000001191 RMS(Int)= 0.0000000476
4842 Iter 10: RMS(Cart)= 0.0000000593 RMS(Int)= 0.0000000237
4843done
4844Storing new coordinates .... done
4845
4846 .--------------------.
4847 ----------------------|Geometry convergence|-------------------------
4848 Item value Tolerance Converged
4849 ---------------------------------------------------------------------
4850 RMS gradient 0.0012531284 0.0000300000 NO
4851 MAX gradient 0.0078216794 0.0001000000 NO
4852 RMS step 0.0072379688 0.0006000000 NO
4853 MAX step 0.0382229410 0.0010000000 NO
4854 ........................................................
4855 Max(Bonds) 0.0202 Max(Angles) 0.38
4856 Max(Dihed) 1.76 Max(Improp) 0.00
4857 ---------------------------------------------------------------------
4858
4859The optimization has not yet converged - more geometry cycles are needed
4860
4861
4862 ---------------------------------------------------------------------------
4863 Redundant Internal Coordinates
4864 (Angstroem and degrees)
4865
4866 Definition Value dE/dq Step New-Value
4867 ----------------------------------------------------------------------------
4868 1. B(C 3,Mn 0) 2.1399 0.004159 -0.0060 2.1339
4869 2. B(C 3,N 2) 1.3619 -0.002297 0.0015 1.3634
4870 3. B(C 3,N 1) 1.3737 -0.002700 0.0022 1.3759
4871 4. B(C 4,N 1) 1.3864 -0.005229 0.0051 1.3916
4872 5. B(H 5,C 4) 1.0803 0.002333 -0.0033 1.0770
4873 6. B(C 6,C 4) 1.3542 -0.001604 0.0015 1.3557
4874 7. B(C 6,N 2) 1.3748 -0.004049 0.0035 1.3783
4875 8. B(H 7,C 6) 1.0812 0.002316 -0.0033 1.0779
4876 9. B(B 8,N 2) 1.5727 0.001658 -0.0022 1.5706
4877 10. B(C 9,N 1) 1.4986 -0.003354 0.0047 1.5033
4878 11. B(C 10,C 9) 1.5121 -0.004109 0.0054 1.5176
4879 12. B(C 11,C 9) 1.5286 -0.004811 0.0067 1.5354
4880 13. B(C 12,C 9) 1.5265 -0.005158 0.0072 1.5337
4881 14. B(N 14,B 8) 1.5727 0.001656 -0.0021 1.5706
4882 15. B(C 15,Mn 0) 2.1390 0.004070 -0.0058 2.1332
4883 16. B(C 15,N 14) 1.3619 -0.002302 0.0015 1.3634
4884 17. B(C 15,N 13) 1.3737 -0.002692 0.0022 1.3760
4885 18. B(C 16,N 13) 1.3864 -0.005232 0.0051 1.3916
4886 19. B(H 17,C 16) 1.0803 0.002330 -0.0033 1.0770
4887 20. B(C 18,C 16) 1.3542 -0.001599 0.0015 1.3557
4888 21. B(C 18,N 14) 1.3747 -0.004062 0.0036 1.3783
4889 22. B(H 19,C 18) 1.0812 0.002307 -0.0033 1.0779
4890 23. B(C 20,N 13) 1.4987 -0.003353 0.0047 1.5034
4891 24. B(C 21,C 20) 1.5121 -0.004119 0.0054 1.5176
4892 25. B(C 22,C 20) 1.5286 -0.004807 0.0067 1.5354
4893 26. B(C 23,C 20) 1.5265 -0.005162 0.0072 1.5337
4894 27. B(H 24,C 23) 1.0963 0.000879 -0.0013 1.0950
4895 28. B(H 25,C 23) 1.0971 0.001480 -0.0022 1.0948
4896 29. B(H 26,C 23) 1.0963 0.001028 -0.0015 1.0947
4897 30. B(H 27,C 22) 1.0966 0.000963 -0.0014 1.0952
4898 31. B(H 28,C 22) 1.0959 0.000790 -0.0012 1.0947
4899 32. B(H 29,C 22) 1.0950 0.000857 -0.0013 1.0937
4900 33. B(H 30,C 21) 1.0940 0.001683 -0.0025 1.0915
4901 34. B(H 31,C 21) 1.0923 0.001895 -0.0028 1.0895
4902 35. B(H 32,C 21) 1.0960 0.000775 -0.0012 1.0948
4903 36. B(H 33,C 12) 1.0963 0.000877 -0.0013 1.0950
4904 37. B(H 34,C 12) 1.0963 0.001022 -0.0015 1.0947
4905 38. B(H 35,C 12) 1.0971 0.001486 -0.0022 1.0948
4906 39. B(H 36,C 10) 1.0940 0.001678 -0.0025 1.0915
4907 40. B(H 37,C 10) 1.0960 0.000779 -0.0012 1.0948
4908 41. B(H 38,C 10) 1.0923 0.001899 -0.0028 1.0895
4909 42. B(H 39,C 11) 1.0966 0.000965 -0.0014 1.0952
4910 43. B(H 40,C 11) 1.0950 0.000854 -0.0013 1.0937
4911 44. B(H 41,C 11) 1.0959 0.000791 -0.0012 1.0947
4912 45. B(C 42,Mn 0) 1.7989 -0.001248 0.0005 1.7994
4913 46. B(C 43,Mn 0) 1.7991 -0.001238 0.0005 1.7996
4914 47. B(O 44,C 42) 1.1662 0.007822 -0.0032 1.1630
4915 48. B(O 45,C 43) 1.1662 0.007804 -0.0032 1.1629
4916 49. B(C 47,H 46) 1.0897 0.001441 -0.0021 1.0876
4917 50. B(C 48,C 47) 1.3962 -0.001647 0.0014 1.3976
4918 51. B(H 49,C 48) 1.0920 0.002425 -0.0036 1.0884
4919 52. B(C 50,C 48) 1.4021 -0.000914 0.0008 1.4029
4920 53. B(C 50,B 8) 1.6125 -0.002055 0.0034 1.6159
4921 54. B(C 51,C 50) 1.4080 -0.001796 0.0016 1.4096
4922 55. B(H 52,C 51) 1.0928 0.002477 -0.0037 1.0891
4923 56. B(C 53,C 51) 1.3927 -0.001981 0.0017 1.3944
4924 57. B(H 54,C 53) 1.0896 0.001418 -0.0021 1.0876
4925 58. B(C 55,C 53) 1.3954 -0.001878 0.0016 1.3970
4926 59. B(C 55,C 47) 1.3925 -0.002211 0.0019 1.3944
4927 60. B(H 56,C 55) 1.0892 0.001390 -0.0020 1.0872
4928 61. B(C 58,H 57) 1.0892 0.001712 -0.0025 1.0867
4929 62. B(C 59,C 58) 1.3948 -0.001358 0.0012 1.3960
4930 63. B(H 60,C 59) 1.0891 0.001468 -0.0021 1.0870
4931 64. B(C 61,C 59) 1.3948 -0.001337 0.0012 1.3960
4932 65. B(H 62,C 61) 1.0892 0.001709 -0.0025 1.0867
4933 66. B(C 63,C 61) 1.3924 -0.001116 0.0010 1.3933
4934 67. B(H 64,C 63) 1.0929 0.003406 -0.0050 1.0879
4935 68. B(C 65,C 63) 1.4115 -0.001973 0.0018 1.4133
4936 69. B(C 65,B 8) 1.6176 -0.002143 0.0030 1.6207
4937 70. B(C 65,Mn 0) 2.6604 0.002951 -0.0202 2.6402
4938 71. B(C 66,C 65) 1.4115 -0.002005 0.0018 1.4133
4939 72. B(C 66,C 58) 1.3924 -0.001090 0.0009 1.3934
4940 73. B(H 67,C 66) 1.0929 0.003403 -0.0050 1.0879
4941 74. B(C 68,Mn 0) 1.7491 -0.004330 0.0014 1.7504
4942 75. B(O 69,C 68) 1.1710 0.006135 -0.0026 1.1684
4943 76. A(C 3,Mn 0,C 42) 168.95 -0.000644 0.05 168.99
4944 77. A(C 15,Mn 0,C 65) 78.45 -0.000887 0.38 78.83
4945 78. A(C 3,Mn 0,C 68) 103.37 -0.000150 0.09 103.46
4946 79. A(C 42,Mn 0,C 43) 93.44 0.000836 -0.24 93.20
4947 80. A(C 43,Mn 0,C 68) 87.56 0.000770 -0.13 87.43
4948 81. A(C 3,Mn 0,C 15) 87.17 0.000218 -0.21 86.96
4949 82. A(C 15,Mn 0,C 42) 88.73 -0.000632 0.23 88.96
4950 83. A(C 42,Mn 0,C 68) 87.56 0.000756 -0.13 87.43
4951 84. A(C 3,Mn 0,C 65) 78.44 -0.000886 0.38 78.82
4952 85. A(C 42,Mn 0,C 65) 90.68 0.000254 -0.33 90.36
4953 86. A(C 3,Mn 0,C 43) 88.70 -0.000637 0.24 88.94
4954 87. A(C 43,Mn 0,C 65) 90.66 0.000243 -0.32 90.34
4955 88. A(C 15,Mn 0,C 43) 168.93 -0.000657 0.04 168.97
4956 89. A(C 15,Mn 0,C 68) 103.38 -0.000152 0.09 103.47
4957 90. A(C 3,N 1,C 4) 109.95 0.000167 -0.07 109.88
4958 91. A(C 3,N 1,C 9) 131.71 -0.000239 0.06 131.77
4959 92. A(C 4,N 1,C 9) 118.33 0.000068 0.02 118.35
4960 93. A(C 3,N 2,B 8) 121.16 0.001083 -0.26 120.90
4961 94. A(C 6,N 2,B 8) 127.60 0.000257 0.15 127.74
4962 95. A(C 3,N 2,C 6) 110.80 -0.001348 0.18 110.98
4963 96. A(N 1,C 3,N 2) 104.91 0.000631 -0.04 104.87
4964 97. A(Mn 0,C 3,N 1) 143.53 -0.000109 0.25 143.77
4965 98. A(Mn 0,C 3,N 2) 110.03 -0.000507 -0.07 109.96
4966 99. A(N 1,C 4,C 6) 107.07 -0.000407 0.08 107.15
4967 100. A(H 5,C 4,C 6) 130.69 0.000750 -0.13 130.57
4968 101. A(N 1,C 4,H 5) 122.23 -0.000343 0.05 122.28
4969 102. A(N 2,C 6,C 4) 107.25 0.000964 -0.16 107.09
4970 103. A(N 2,C 6,H 7) 122.43 -0.000565 0.09 122.52
4971 104. A(C 4,C 6,H 7) 130.32 -0.000399 0.06 130.39
4972 105. A(C 50,B 8,C 65) 113.08 0.000075 -0.10 112.99
4973 106. A(N 14,B 8,C 50) 110.73 -0.000067 0.10 110.83
4974 107. A(N 2,B 8,C 65) 107.84 -0.000009 -0.09 107.75
4975 108. A(N 14,B 8,C 65) 107.84 -0.000008 -0.10 107.75
4976 109. A(N 2,B 8,N 14) 106.32 0.000077 0.08 106.40
4977 110. A(N 2,B 8,C 50) 110.74 -0.000064 0.10 110.84
4978 111. A(N 1,C 9,C 10) 111.62 -0.000216 0.06 111.69
4979 112. A(C 11,C 9,C 12) 110.78 -0.000202 0.05 110.82
4980 113. A(N 1,C 9,C 12) 107.70 0.000020 0.03 107.73
4981 114. A(N 1,C 9,C 11) 108.23 0.000216 -0.11 108.12
4982 115. A(C 10,C 9,C 12) 109.96 -0.000021 0.05 110.02
4983 116. A(C 10,C 9,C 11) 108.54 0.000198 -0.08 108.46
4984 117. A(H 36,C 10,H 37) 107.83 -0.000409 0.08 107.91
4985 118. A(H 37,C 10,H 38) 107.40 -0.000431 0.12 107.53
4986 119. A(C 9,C 10,H 38) 112.13 0.000355 -0.07 112.06
4987 120. A(C 9,C 10,H 37) 108.39 0.000200 -0.02 108.37
4988 121. A(C 9,C 10,H 36) 111.52 0.000630 -0.13 111.39
4989 122. A(H 36,C 10,H 38) 109.39 -0.000409 0.03 109.42
4990 123. A(H 39,C 11,H 40) 108.40 -0.000334 0.03 108.43
4991 124. A(H 40,C 11,H 41) 107.45 -0.000303 0.06 107.52
4992 125. A(H 39,C 11,H 41) 108.12 -0.000430 0.11 108.22
4993 126. A(C 9,C 11,H 41) 109.18 0.000211 -0.03 109.15
4994 127. A(C 9,C 11,H 40) 112.69 0.000327 -0.07 112.61
4995 128. A(C 9,C 11,H 39) 110.85 0.000471 -0.09 110.76
4996 129. A(C 9,C 12,H 33) 109.80 0.000190 -0.03 109.77
4997 130. A(H 33,C 12,H 35) 108.21 -0.000337 0.07 108.28
4998 131. A(H 34,C 12,H 35) 108.31 -0.000215 0.02 108.33
4999 132. A(C 9,C 12,H 35) 110.81 0.000449 -0.09 110.73
5000 133. A(H 33,C 12,H 34) 107.89 -0.000183 0.05 107.94
5001 134. A(C 9,C 12,H 34) 111.70 0.000060 -0.01 111.69
5002 135. A(C 15,N 13,C 16) 109.95 0.000162 -0.07 109.88
5003 136. A(C 16,N 13,C 20) 118.31 0.000086 0.02 118.33
5004 137. A(C 15,N 13,C 20) 131.72 -0.000252 0.07 131.79
5005 138. A(C 15,N 14,C 18) 110.81 -0.001341 0.18 110.99
5006 139. A(B 8,N 14,C 18) 127.60 0.000277 0.14 127.74
5007 140. A(B 8,N 14,C 15) 121.16 0.001057 -0.26 120.90
5008 141. A(N 13,C 15,N 14) 104.91 0.000630 -0.04 104.86
5009 142. A(Mn 0,C 15,N 13) 143.51 -0.000145 0.25 143.76
5010 143. A(Mn 0,C 15,N 14) 110.05 -0.000470 -0.07 109.98
5011 144. A(N 13,C 16,H 17) 122.24 -0.000336 0.05 122.28
5012 145. A(H 17,C 16,C 18) 130.69 0.000741 -0.13 130.56
5013 146. A(N 13,C 16,C 18) 107.08 -0.000404 0.08 107.15
5014 147. A(C 16,C 18,H 19) 130.33 -0.000398 0.06 130.39
5015 148. A(N 14,C 18,H 19) 122.42 -0.000564 0.09 122.52
5016 149. A(N 14,C 18,C 16) 107.25 0.000961 -0.16 107.09
5017 150. A(C 22,C 20,C 23) 110.78 -0.000203 0.04 110.82
5018 151. A(C 21,C 20,C 23) 109.95 -0.000025 0.06 110.01
5019 152. A(N 13,C 20,C 23) 107.70 0.000026 0.03 107.73
5020 153. A(C 21,C 20,C 22) 108.55 0.000205 -0.09 108.46
5021 154. A(N 13,C 20,C 22) 108.23 0.000220 -0.12 108.11
5022 155. A(N 13,C 20,C 21) 111.63 -0.000228 0.07 111.70
5023 156. A(H 31,C 21,H 32) 107.40 -0.000423 0.12 107.52
5024 157. A(H 30,C 21,H 32) 107.83 -0.000408 0.08 107.91
5025 158. A(C 20,C 21,H 32) 108.38 0.000192 -0.02 108.36
5026 159. A(H 30,C 21,H 31) 109.39 -0.000412 0.04 109.42
5027 160. A(C 20,C 21,H 31) 112.12 0.000343 -0.07 112.06
5028 161. A(C 20,C 21,H 30) 111.53 0.000644 -0.14 111.39
5029 162. A(H 28,C 22,H 29) 107.45 -0.000309 0.07 107.51
5030 163. A(H 27,C 22,H 29) 108.40 -0.000334 0.03 108.43
5031 164. A(C 20,C 22,H 29) 112.69 0.000330 -0.07 112.61
5032 165. A(H 27,C 22,H 28) 108.12 -0.000431 0.11 108.22
5033 166. A(C 20,C 22,H 28) 109.18 0.000214 -0.03 109.15
5034 167. A(C 20,C 22,H 27) 110.85 0.000471 -0.09 110.76
5035 168. A(H 25,C 23,H 26) 108.31 -0.000210 0.02 108.33
5036 169. A(H 24,C 23,H 26) 107.89 -0.000182 0.05 107.94
5037 170. A(C 20,C 23,H 26) 111.70 0.000065 -0.02 111.69
5038 171. A(H 24,C 23,H 25) 108.22 -0.000332 0.07 108.28
5039 172. A(C 20,C 23,H 25) 110.81 0.000439 -0.09 110.73
5040 173. A(C 20,C 23,H 24) 109.79 0.000186 -0.03 109.77
5041 174. L(Mn 0,C 42,O 44,C 65, 2) 178.78 0.000474 -0.04 178.74
5042 175. L(Mn 0,C 42,O 44,C 65, 1) 183.14 -0.000676 0.06 183.19
5043 176. L(Mn 0,C 43,O 45,C 65, 2) 181.19 -0.000490 0.04 181.23
5044 177. L(Mn 0,C 43,O 45,C 65, 1) 183.13 -0.000692 0.06 183.19
5045 178. A(C 48,C 47,C 55) 120.08 0.000011 -0.00 120.08
5046 179. A(H 46,C 47,C 55) 120.01 -0.000077 0.01 120.03
5047 180. A(H 46,C 47,C 48) 119.91 0.000067 -0.01 119.90
5048 181. A(H 49,C 48,C 50) 119.32 0.000053 -0.01 119.31
5049 182. A(C 47,C 48,C 50) 122.02 0.000185 -0.03 121.99
5050 183. A(C 47,C 48,H 49) 118.66 -0.000238 0.04 118.70
5051 184. A(C 48,C 50,C 51) 116.51 -0.000778 0.10 116.61
5052 185. A(B 8,C 50,C 51) 120.66 -0.001212 0.19 120.85
5053 186. A(B 8,C 50,C 48) 122.83 0.001991 -0.29 122.54
5054 187. A(H 52,C 51,C 53) 118.82 0.000371 -0.07 118.76
5055 188. A(C 50,C 51,C 53) 122.16 0.000606 -0.09 122.07
5056 189. A(C 50,C 51,H 52) 119.02 -0.000977 0.15 119.17
5057 190. A(H 54,C 53,C 55) 120.07 0.000040 -0.01 120.06
5058 191. A(C 51,C 53,C 55) 119.89 -0.000133 0.03 119.91
5059 192. A(C 51,C 53,H 54) 120.04 0.000093 -0.02 120.03
5060 193. A(C 53,C 55,H 56) 120.29 -0.000031 0.00 120.29
5061 194. A(C 47,C 55,H 56) 120.36 -0.000079 0.01 120.36
5062 195. A(C 47,C 55,C 53) 119.35 0.000110 -0.01 119.34
5063 196. A(H 57,C 58,C 59) 120.08 -0.000005 0.00 120.09
5064 197. A(C 59,C 58,C 66) 119.81 -0.000120 0.01 119.82
5065 198. A(H 57,C 58,C 66) 120.11 0.000126 -0.02 120.09
5066 199. A(H 60,C 59,C 61) 120.08 0.000095 -0.01 120.06
5067 200. A(C 58,C 59,C 61) 119.84 -0.000195 0.03 119.87
5068 201. A(C 58,C 59,H 60) 120.08 0.000101 -0.02 120.07
5069 202. A(H 62,C 61,C 63) 120.11 0.000134 -0.02 120.09
5070 203. A(C 59,C 61,C 63) 119.81 -0.000119 0.01 119.82
5071 204. A(C 59,C 61,H 62) 120.08 -0.000014 0.00 120.08
5072 205. A(H 64,C 63,C 65) 118.83 -0.000426 0.07 118.90
5073 206. A(C 61,C 63,C 65) 122.01 0.000338 -0.06 121.95
5074 207. A(C 61,C 63,H 64) 119.16 0.000088 -0.01 119.15
5075 208. A(Mn 0,C 65,B 8) 84.85 0.000118 0.19 85.05
5076 209. A(C 63,C 65,C 66) 116.52 -0.000242 0.06 116.58
5077 210. A(B 8,C 65,C 66) 121.23 0.000085 -0.00 121.23
5078 211. A(Mn 0,C 65,C 66) 97.77 0.000145 -0.24 97.53
5079 212. A(B 8,C 65,C 63) 121.23 0.000079 -0.00 121.23
5080 213. A(Mn 0,C 65,C 63) 97.76 0.000146 -0.25 97.51
5081 214. A(C 65,C 66,H 67) 118.83 -0.000415 0.07 118.90
5082 215. A(C 58,C 66,H 67) 119.15 0.000076 -0.01 119.14
5083 216. A(C 58,C 66,C 65) 122.01 0.000340 -0.06 121.95
5084 217. A(Mn 0,C 68,O 69) 173.60 0.001038 -0.09 173.52
5085 218. D(Mn 0,C 3,N 2,C 6) -168.11 -0.000384 0.03 -168.08
5086 219. D(N 2,C 3,Mn 0,C 42) 13.86 -0.000083 -0.65 13.21
5087 220. D(N 1,C 3,N 2,B 8) 174.25 -0.000402 1.02 175.27
5088 221. D(N 1,C 3,N 2,C 6) 1.25 -0.000345 0.53 1.78
5089 222. D(Mn 0,C 3,N 1,C 9) -16.41 0.000462 -0.35 -16.76
5090 223. D(N 2,C 3,N 1,C 9) -179.44 0.000409 -1.05 -180.49
5091 224. D(N 1,C 3,Mn 0,C 68) 39.88 0.000862 -1.46 38.42
5092 225. D(N 2,C 3,Mn 0,C 65) 24.28 -0.000019 -0.26 24.01
5093 226. D(N 2,C 3,Mn 0,C 68) -157.60 0.001027 -0.73 -158.33
5094 227. D(Mn 0,C 3,N 1,C 4) 161.98 0.000291 0.22 162.20
5095 228. D(Mn 0,C 3,N 2,B 8) 4.89 -0.000442 0.52 5.42
5096 229. D(N 1,C 3,Mn 0,C 43) -47.31 0.000217 -1.38 -48.69
5097 230. D(N 2,C 3,Mn 0,C 15) -54.51 0.000921 -0.69 -55.20
5098 231. D(N 2,C 3,Mn 0,C 43) 115.22 0.000383 -0.65 114.57
5099 232. D(N 1,C 3,Mn 0,C 15) 142.97 0.000756 -1.42 141.55
5100 233. D(N 1,C 3,Mn 0,C 42) -148.66 -0.000249 -1.38 -150.04
5101 234. D(N 1,C 3,Mn 0,C 65) -138.25 -0.000185 -0.99 -139.24
5102 235. D(N 2,C 3,N 1,C 4) -1.05 0.000238 -0.48 -1.53
5103 236. D(C 6,C 4,N 1,C 9) 179.11 -0.000221 0.75 179.86
5104 237. D(H 5,C 4,N 1,C 9) -1.01 -0.000104 0.39 -0.62
5105 238. D(C 6,C 4,N 1,C 3) 0.48 -0.000070 0.27 0.75
5106 239. D(H 5,C 4,N 1,C 3) -179.64 0.000048 -0.10 -179.74
5107 240. D(H 7,C 6,C 4,H 5) 0.59 -0.000059 0.13 0.73
5108 241. D(N 2,C 6,C 4,H 5) -179.57 -0.000260 0.47 -179.10
5109 242. D(N 2,C 6,C 4,N 1) 0.29 -0.000131 0.06 0.36
5110 243. D(C 4,C 6,N 2,C 3) -0.99 0.000310 -0.38 -1.37
5111 244. D(H 7,C 6,C 4,N 1) -179.54 0.000069 -0.27 -179.81
5112 245. D(H 7,C 6,N 2,C 3) 178.87 0.000129 -0.08 178.79
5113 246. D(H 7,C 6,N 2,B 8) 6.43 0.000130 -0.58 5.85
5114 247. D(C 4,C 6,N 2,B 8) -173.42 0.000311 -0.88 -174.30
5115 248. D(N 14,B 8,N 2,C 3) 60.15 -0.000218 -0.15 60.01
5116 249. D(C 65,B 8,N 2,C 3) -55.29 -0.000243 -0.03 -55.32
5117 250. D(C 65,B 8,N 2,C 6) 116.44 -0.000414 0.55 116.99
5118 251. D(C 50,B 8,N 2,C 6) -7.77 -0.000459 0.66 -7.11
5119 252. D(N 14,B 8,N 2,C 6) -128.11 -0.000389 0.43 -127.68
5120 253. D(C 50,B 8,N 2,C 3) -179.50 -0.000288 0.08 -179.42
5121 254. D(C 12,C 9,N 1,C 4) -65.81 0.000409 -1.62 -67.44
5122 255. D(C 12,C 9,N 1,C 3) 112.46 0.000227 -1.02 111.45
5123 256. D(C 11,C 9,N 1,C 4) 54.00 0.000300 -1.62 52.38
5124 257. D(C 11,C 9,N 1,C 3) -127.72 0.000118 -1.01 -128.73
5125 258. D(C 10,C 9,N 1,C 4) 173.39 0.000553 -1.75 171.64
5126 259. D(C 10,C 9,N 1,C 3) -8.33 0.000371 -1.15 -9.48
5127 260. D(H 37,C 10,C 9,N 1) -175.65 -0.000140 -0.09 -175.74
5128 261. D(H 38,C 10,C 9,C 12) -53.51 0.000179 -0.31 -53.81
5129 262. D(H 37,C 10,C 9,C 11) -56.45 0.000123 -0.24 -56.69
5130 263. D(H 37,C 10,C 9,C 12) 64.88 -0.000013 -0.21 64.67
5131 264. D(H 38,C 10,C 9,C 11) -174.83 0.000315 -0.34 -175.17
5132 265. D(H 36,C 10,C 9,C 11) 62.11 0.000120 -0.24 61.87
5133 266. D(H 36,C 10,C 9,N 1) -57.10 -0.000143 -0.08 -57.18
5134 267. D(H 36,C 10,C 9,C 12) -176.57 -0.000016 -0.20 -176.77
5135 268. D(H 38,C 10,C 9,N 1) 65.96 0.000052 -0.19 65.77
5136 269. D(H 41,C 11,C 9,C 12) -64.52 -0.000007 0.00 -64.51
5137 270. D(H 41,C 11,C 9,N 1) 177.63 -0.000045 0.01 177.63
5138 271. D(H 40,C 11,C 9,C 12) 54.79 -0.000038 0.02 54.82
5139 272. D(H 40,C 11,C 9,C 10) 175.62 -0.000061 0.06 175.68
5140 273. D(H 40,C 11,C 9,N 1) -63.06 -0.000077 0.02 -63.04
5141 274. D(H 39,C 11,C 9,C 10) -62.69 0.000080 -0.01 -62.70
5142 275. D(H 41,C 11,C 9,C 10) 56.31 -0.000030 0.05 56.36
5143 276. D(H 39,C 11,C 9,C 12) 176.48 0.000103 -0.05 176.43
5144 277. D(H 39,C 11,C 9,N 1) 58.62 0.000064 -0.05 58.57
5145 278. D(H 33,C 12,C 9,C 11) 62.42 -0.000029 -0.00 62.42
5146 279. D(H 33,C 12,C 9,C 10) -57.56 -0.000133 0.04 -57.52
5147 280. D(H 33,C 12,C 9,N 1) -179.40 0.000130 -0.09 -179.49
5148 281. D(H 35,C 12,C 9,N 1) -59.91 0.000116 -0.08 -59.99
5149 282. D(H 35,C 12,C 9,C 10) 61.93 -0.000147 0.05 61.97
5150 283. D(H 35,C 12,C 9,C 11) -178.09 -0.000043 0.01 -178.09
5151 284. D(H 34,C 12,C 9,C 11) -57.23 0.000035 -0.03 -57.26
5152 285. D(H 34,C 12,C 9,C 10) -177.21 -0.000069 0.01 -177.20
5153 286. D(H 34,C 12,C 9,N 1) 60.96 0.000194 -0.13 60.83
5154 287. D(C 18,N 14,B 8,C 65) -116.46 0.000409 -0.52 -116.98
5155 288. D(C 18,N 14,B 8,C 50) 7.75 0.000453 -0.64 7.11
5156 289. D(C 18,N 14,B 8,N 2) 128.10 0.000385 -0.42 127.69
5157 290. D(C 15,N 14,B 8,C 65) 55.27 0.000241 0.03 55.30
5158 291. D(C 15,N 14,B 8,C 50) 179.48 0.000286 -0.09 179.39
5159 292. D(C 15,N 14,B 8,N 2) -60.17 0.000218 0.14 -60.03
5160 293. D(N 13,C 15,N 14,C 18) -1.24 0.000350 -0.53 -1.77
5161 294. D(N 13,C 15,N 14,B 8) -174.23 0.000403 -1.01 -175.24
5162 295. D(Mn 0,C 15,N 14,B 8) -4.89 0.000434 -0.51 -5.40
5163 296. D(N 14,C 15,N 13,C 20) 179.45 -0.000400 1.03 180.48
5164 297. D(N 14,C 15,N 13,C 16) 1.06 -0.000229 0.46 1.51
5165 298. D(Mn 0,C 15,N 13,C 16) -161.97 -0.000287 -0.23 -162.20
5166 299. D(N 14,C 15,Mn 0,C 68) 157.58 -0.001016 0.72 158.30
5167 300. D(N 14,C 15,Mn 0,C 65) -24.27 0.000027 0.25 -24.02
5168 301. D(N 14,C 15,Mn 0,C 43) -13.75 0.000087 0.63 -13.12
5169 302. D(N 14,C 15,Mn 0,C 42) -115.23 -0.000385 0.64 -114.59
5170 303. D(Mn 0,C 15,N 13,C 20) 16.43 -0.000458 0.34 16.77
5171 304. D(N 14,C 15,Mn 0,C 3) 54.50 -0.000912 0.68 55.19
5172 305. D(N 13,C 15,Mn 0,C 68) -39.90 -0.000849 1.44 -38.46
5173 306. D(N 13,C 15,Mn 0,C 65) 138.25 0.000194 0.97 139.22
5174 307. D(Mn 0,C 15,N 14,C 18) 168.11 0.000381 -0.04 168.07
5175 308. D(N 13,C 15,Mn 0,C 43) 148.77 0.000254 1.34 150.11
5176 309. D(N 13,C 15,Mn 0,C 42) 47.29 -0.000218 1.36 48.65
5177 310. D(N 13,C 15,Mn 0,C 3) -142.98 -0.000745 1.40 -141.58
5178 311. D(H 17,C 16,N 13,C 20) 1.01 0.000101 -0.38 0.63
5179 312. D(C 18,C 16,N 13,C 20) -179.14 0.000201 -0.71 -179.85
5180 313. D(C 18,C 16,N 13,C 15) -0.50 0.000050 -0.22 -0.72
5181 314. D(H 17,C 16,N 13,C 15) 179.65 -0.000051 0.10 179.75
5182 315. D(H 19,C 18,C 16,H 17) -0.62 0.000054 -0.13 -0.75
5183 316. D(H 19,C 18,C 16,N 13) 179.55 -0.000056 0.24 179.78
5184 317. D(H 19,C 18,N 14,B 8) -6.44 -0.000138 0.58 -5.86
5185 318. D(H 19,C 18,N 14,C 15) -178.87 -0.000138 0.10 -178.77
5186 319. D(N 14,C 18,C 16,N 13) -0.27 0.000154 -0.11 -0.38
5187 320. D(N 14,C 18,C 16,H 17) 179.57 0.000264 -0.47 179.10
5188 321. D(C 16,C 18,N 14,C 15) 0.97 -0.000328 0.41 1.37
5189 322. D(C 16,C 18,N 14,B 8) 173.40 -0.000328 0.89 174.28
5190 323. D(C 23,C 20,N 13,C 16) 65.79 -0.000405 1.63 67.42
5191 324. D(C 23,C 20,N 13,C 15) -112.49 -0.000223 1.02 -111.47
5192 325. D(C 22,C 20,N 13,C 16) -54.02 -0.000301 1.62 -52.40
5193 326. D(C 22,C 20,N 13,C 15) 127.70 -0.000119 1.01 128.71
5194 327. D(C 21,C 20,N 13,C 16) -173.42 -0.000558 1.76 -171.66
5195 328. D(C 21,C 20,N 13,C 15) 8.30 -0.000376 1.15 9.45
5196 329. D(H 32,C 21,C 20,C 23) -64.85 0.000015 0.20 -64.65
5197 330. D(H 32,C 21,C 20,N 13) 175.69 0.000145 0.08 175.77
5198 331. D(H 31,C 21,C 20,C 23) 53.53 -0.000179 0.30 53.83
5199 332. D(H 31,C 21,C 20,C 22) 174.85 -0.000314 0.34 175.19
5200 333. D(H 31,C 21,C 20,N 13) -65.93 -0.000048 0.18 -65.75
5201 334. D(H 30,C 21,C 20,C 23) 176.59 0.000012 0.20 176.80
5202 335. D(H 32,C 21,C 20,C 22) 56.48 -0.000120 0.24 56.71
5203 336. D(H 30,C 21,C 20,C 22) -62.08 -0.000123 0.24 -61.84
5204 337. D(H 30,C 21,C 20,N 13) 57.13 0.000143 0.08 57.21
5205 338. D(H 28,C 22,C 20,C 23) 64.58 0.000006 -0.02 64.57
5206 339. D(H 28,C 22,C 20,C 21) -56.24 0.000030 -0.06 -56.29
5207 340. D(H 28,C 22,C 20,N 13) -177.56 0.000053 -0.02 -177.58
5208 341. D(H 27,C 22,C 20,C 23) -176.42 -0.000104 0.04 -176.37
5209 342. D(H 27,C 22,C 20,C 21) 62.77 -0.000080 0.00 62.77
5210 343. D(H 29,C 22,C 20,N 13) 63.13 0.000088 -0.04 63.09
5211 344. D(H 27,C 22,C 20,N 13) -58.56 -0.000056 0.04 -58.52
5212 345. D(H 29,C 22,C 20,C 23) -54.72 0.000040 -0.04 -54.76
5213 346. D(H 29,C 22,C 20,C 21) -175.54 0.000064 -0.08 -175.62
5214 347. D(H 26,C 23,C 20,C 22) 57.26 -0.000032 0.02 57.29
5215 348. D(H 26,C 23,C 20,C 21) 177.24 0.000078 -0.02 177.22
5216 349. D(H 26,C 23,C 20,N 13) -60.92 -0.000200 0.12 -60.80
5217 350. D(H 25,C 23,C 20,C 22) 178.13 0.000048 -0.02 178.11
5218 351. D(H 25,C 23,C 20,C 21) -61.89 0.000158 -0.06 -61.95
5219 352. D(H 25,C 23,C 20,N 13) 59.95 -0.000120 0.08 60.03
5220 353. D(H 24,C 23,C 20,C 22) -62.38 0.000031 -0.01 -62.39
5221 354. D(H 24,C 23,C 20,C 21) 57.60 0.000141 -0.05 57.55
5222 355. D(H 24,C 23,C 20,N 13) 179.43 -0.000137 0.09 179.52
5223 356. D(C 50,C 48,C 47,C 55) -0.00 -0.000002 0.01 0.01
5224 357. D(C 50,C 48,C 47,H 46) 180.00 -0.000001 0.00 180.00
5225 358. D(H 49,C 48,C 47,C 55) 180.00 -0.000002 0.01 180.00
5226 359. D(H 49,C 48,C 47,H 46) -0.00 -0.000001 0.00 0.00
5227 360. D(C 51,C 50,C 48,H 49) -179.99 0.000004 -0.01 -180.01
5228 361. D(B 8,C 50,C 48,H 49) -0.01 -0.000002 0.01 -0.00
5229 362. D(B 8,C 50,C 48,C 47) 179.99 -0.000002 0.01 180.00
5230 363. D(C 51,C 50,B 8,C 65) -180.00 -0.000009 0.04 -179.96
5231 364. D(C 51,C 50,B 8,N 14) 58.84 -0.000001 0.16 59.00
5232 365. D(C 51,C 50,B 8,N 2) -58.84 -0.000015 -0.07 -58.91
5233 366. D(C 48,C 50,B 8,C 65) 0.02 -0.000002 0.02 0.04
5234 367. D(C 51,C 50,C 48,C 47) 0.00 0.000004 -0.01 -0.01
5235 368. D(C 48,C 50,B 8,N 14) -121.14 0.000005 0.14 -121.00
5236 369. D(C 48,C 50,B 8,N 2) 121.18 -0.000008 -0.09 121.09
5237 370. D(C 53,C 51,C 50,C 48) -0.01 -0.000003 0.01 0.00
5238 371. D(C 53,C 51,C 50,B 8) -179.99 0.000003 -0.01 -180.00
5239 372. D(H 52,C 51,C 50,C 48) 179.99 -0.000011 0.03 180.02
5240 373. D(H 52,C 51,C 50,B 8) 0.01 -0.000005 0.01 0.02
5241 374. D(C 55,C 53,C 51,H 52) -179.99 0.000008 -0.02 -180.01
5242 375. D(C 55,C 53,C 51,C 50) 0.00 -0.000001 -0.00 0.00
5243 376. D(H 54,C 53,C 51,H 52) 0.00 0.000006 -0.01 -0.01
5244 377. D(H 54,C 53,C 51,C 50) -180.00 -0.000002 0.00 -180.00
5245 378. D(H 56,C 55,C 53,H 54) 0.00 0.000001 -0.00 -0.00
5246 379. D(H 56,C 55,C 53,C 51) 180.00 -0.000000 0.00 180.00
5247 380. D(C 47,C 55,C 53,H 54) -180.00 0.000004 -0.01 -180.01
5248 381. D(C 47,C 55,C 53,C 51) 0.00 0.000003 -0.01 -0.01
5249 382. D(H 56,C 55,C 47,C 48) 180.00 0.000001 -0.00 180.00
5250 383. D(H 56,C 55,C 47,H 46) -0.00 0.000000 -0.00 -0.00
5251 384. D(C 53,C 55,C 47,C 48) -0.00 -0.000001 0.00 0.00
5252 385. D(C 53,C 55,C 47,H 46) 180.00 -0.000003 0.01 180.00
5253 386. D(C 61,C 59,C 58,C 66) -0.07 0.000030 -0.02 -0.10
5254 387. D(C 61,C 59,C 58,H 57) 179.51 0.000112 -0.16 179.35
5255 388. D(H 60,C 59,C 58,C 66) 179.97 -0.000110 0.21 180.19
5256 389. D(H 60,C 59,C 58,H 57) -0.44 -0.000028 0.07 -0.37
5257 390. D(C 63,C 61,C 59,H 60) -179.97 0.000109 -0.21 -180.19
5258 391. D(C 63,C 61,C 59,C 58) 0.07 -0.000031 0.02 0.10
5259 392. D(H 62,C 61,C 59,H 60) 0.44 0.000028 -0.07 0.37
5260 393. D(H 62,C 61,C 59,C 58) -179.51 -0.000112 0.16 -179.35
5261 394. D(C 65,C 63,C 61,H 62) 179.77 0.000001 -0.05 179.73
5262 395. D(C 65,C 63,C 61,C 59) 0.19 -0.000080 0.09 0.28
5263 396. D(H 64,C 63,C 61,H 62) -0.64 0.000127 -0.29 -0.93
5264 397. D(H 64,C 63,C 61,C 59) 179.78 0.000046 -0.15 179.62
5265 398. D(C 66,C 65,C 63,C 61) -0.43 0.000183 -0.20 -0.63
5266 399. D(B 8,C 65,C 63,H 64) -11.42 -0.000365 0.36 -11.06
5267 400. D(B 8,C 65,C 63,C 61) 168.17 -0.000238 0.12 168.28
5268 401. D(Mn 0,C 65,C 63,C 61) -103.17 -0.000001 0.19 -102.97
5269 402. D(C 66,C 65,B 8,C 50) 84.04 -0.000232 0.16 84.20
5270 403. D(C 66,C 65,B 8,N 14) -153.18 -0.000274 0.16 -153.02
5271 404. D(C 63,C 65,B 8,C 50) -84.01 0.000246 -0.18 -84.19
5272 405. D(C 63,C 65,B 8,N 14) 38.76 0.000204 -0.18 38.58
5273 406. D(C 63,C 65,B 8,N 2) 153.20 0.000285 -0.18 153.02
5274 407. D(Mn 0,C 65,B 8,C 50) -179.98 0.000006 -0.00 -179.99
5275 408. D(Mn 0,C 65,B 8,N 14) -57.21 -0.000036 -0.00 -57.21
5276 409. D(Mn 0,C 65,B 8,N 2) 57.23 0.000045 -0.00 57.23
5277 410. D(C 66,C 65,Mn 0,C 43) -12.40 0.000513 -0.10 -12.49
5278 411. D(C 66,C 65,Mn 0,C 42) -105.84 -0.000329 0.15 -105.69
5279 412. D(C 66,C 65,Mn 0,C 15) 165.59 0.000383 -0.16 165.43
5280 413. D(C 66,C 65,Mn 0,C 3) 76.14 -0.000203 0.22 76.36
5281 414. D(C 63,C 65,Mn 0,C 43) 105.86 0.000328 -0.14 105.71
5282 415. D(C 66,C 65,B 8,N 2) -38.75 -0.000193 0.16 -38.58
5283 416. D(C 63,C 65,Mn 0,C 42) 12.41 -0.000514 0.11 12.52
5284 417. D(C 63,C 65,Mn 0,C 15) -76.15 0.000199 -0.21 -76.36
5285 418. D(C 63,C 65,Mn 0,C 3) -165.60 -0.000387 0.17 -165.43
5286 419. D(Mn 0,C 65,C 63,H 64) 77.24 -0.000128 0.44 77.68
5287 420. D(B 8,C 65,Mn 0,C 43) -133.27 0.000417 -0.12 -133.39
5288 421. D(B 8,C 65,Mn 0,C 42) 133.28 -0.000425 0.13 133.41
5289 422. D(B 8,C 65,Mn 0,C 15) 44.72 0.000288 -0.18 44.54
5290 423. D(C 66,C 65,C 63,H 64) 179.98 0.000056 0.04 180.02
5291 424. D(B 8,C 65,Mn 0,C 3) -44.73 -0.000298 0.19 -44.54
5292 425. D(H 67,C 66,C 65,C 63) -179.98 -0.000052 -0.05 -180.03
5293 426. D(H 67,C 66,C 65,B 8) 11.42 0.000369 -0.37 11.06
5294 427. D(H 67,C 66,C 65,Mn 0) -77.25 0.000132 -0.45 -77.70
5295 428. D(C 58,C 66,C 65,C 63) 0.43 -0.000184 0.20 0.63
5296 429. D(C 58,C 66,C 65,B 8) -168.17 0.000238 -0.12 -168.28
5297 430. D(C 58,C 66,C 65,Mn 0) 103.16 0.000001 -0.20 102.97
5298 431. D(H 67,C 66,C 58,C 59) -179.78 -0.000048 0.16 -179.62
5299 432. D(H 67,C 66,C 58,H 57) 0.64 -0.000130 0.30 0.93
5300 433. D(C 65,C 66,C 58,C 59) -0.19 0.000081 -0.10 -0.28
5301 434. D(C 65,C 66,C 58,H 57) -179.77 -0.000000 0.04 -179.73
5302 435. D(O 69,C 68,C 65,C 66) -58.97 0.000031 0.05 -58.93
5303 436. D(O 69,C 68,C 65,C 63) 59.05 -0.000028 -0.05 59.00
5304 437. D(O 69,C 68,C 65,B 8) -179.96 -0.000002 -0.00 -179.97
5305 438. D(O 69,C 68,Mn 0,C 43) -46.80 -0.000385 0.12 -46.69
5306 439. D(O 69,C 68,Mn 0,C 42) 46.74 0.000383 -0.11 46.63
5307 440. D(O 69,C 68,Mn 0,C 15) 134.86 -0.000079 0.09 134.95
5308 441. D(O 69,C 68,Mn 0,C 3) -134.89 0.000079 -0.09 -134.98
5309 ----------------------------------------------------------------------------
5310
5311 *************************************************************
5312 * GEOMETRY OPTIMIZATION CYCLE 2 *
5313 *************************************************************
5314---------------------------------
5315CARTESIAN COORDINATES (ANGSTROEM)
5316---------------------------------
5317 Mn 1.212781 0.000405 0.729963
5318 N 0.659817 -2.694087 -1.171912
5319 N -0.919891 -1.258222 -0.775411
5320 C 0.415321 -1.468300 -0.596842
5321 C -0.526506 -3.232077 -1.661545
5322 H -0.564833 -4.191646 -2.149102
5323 C -1.508592 -2.333069 -1.406155
5324 H -2.563944 -2.371322 -1.622268
5325 B -1.628420 -0.000674 -0.156359
5326 C 1.922718 -3.495621 -1.322492
5327 C 3.147680 -2.691761 -0.927160
5328 C 2.060231 -3.897341 -2.797997
5329 C 1.797976 -4.735988 -0.429128
5330 N 0.658618 2.693854 -1.171734
5331 N -0.920350 1.256998 -0.775731
5332 C 0.414718 1.467787 -0.596811
5333 C -0.527863 3.230979 -1.661906
5334 H -0.566666 4.190442 -2.149637
5335 C -1.509523 2.331495 -1.406604
5336 H -2.564916 2.369209 -1.622693
5337 C 1.920845 3.496573 -1.322016
5338 C 3.146574 2.694295 -0.925844
5339 C 2.058510 3.897905 -2.797613
5340 C 1.794425 4.737129 -0.429121
5341 H 2.702842 5.343496 -0.506939
5342 H 1.662855 4.448529 0.618767
5343 H 0.945410 5.362481 -0.723260
5344 H 2.084188 3.011473 -3.440283
5345 H 2.995437 4.447264 -2.934520
5346 H 1.244646 4.546050 -3.134841
5347 H 3.227308 1.775946 -1.510222
5348 H 3.149878 2.449630 0.135859
5349 H 4.035605 3.300718 -1.127160
5350 H 2.707188 -5.341191 -0.506703
5351 H 0.949766 -5.362554 -0.723024
5352 H 1.666046 -4.447151 0.618641
5353 H 3.226741 -1.773332 -1.511651
5354 H 4.037403 -3.296993 -1.128994
5355 H 3.151287 -2.446959 0.134507
5356 H 2.085680 -3.011075 -3.440911
5357 H 1.246409 -4.545674 -3.134948
5358 H 2.997224 -4.446593 -2.934853
5359 C 1.554199 1.307773 1.918285
5360 C 1.554479 -1.307033 1.918363
5361 O 1.840913 2.137094 2.681492
5362 O 1.841138 -2.136596 2.681314
5363 H -6.299603 0.000662 0.972468
5364 C -5.559731 -0.000103 0.175347
5365 C -4.197819 0.000007 0.488995
5366 H -3.902699 0.000854 1.536613
5367 C -3.206530 -0.000908 -0.503752
5368 C -3.652254 -0.002106 -1.841064
5369 H -2.917914 -0.003130 -2.645414
5370 C -5.007376 -0.002324 -2.169879
5371 H -5.314237 -0.003338 -3.213253
5372 C -5.969904 -0.001261 -1.157344
5373 H -7.028096 -0.001428 -1.406628
5374 H -1.286971 -2.150699 4.113824
5375 C -1.302469 -1.208250 3.572951
5376 C -1.296737 0.000006 4.272109
5377 H -1.282787 0.000195 5.358971
5378 C -1.302936 1.208088 3.572596
5379 H -1.287784 2.150651 4.113281
5380 C -1.316907 1.202037 2.179332
5381 H -1.327846 2.149827 1.645426
5382 C -1.331039 -0.000401 1.436790
5383 C -1.316409 -1.202576 2.179657
5384 H -1.327050 -2.150558 1.646075
5385 C 2.923027 0.000596 0.357077
5386 O 4.085392 0.000788 0.238684
5387
5388----------------------------
5389CARTESIAN COORDINATES (A.U.)
5390----------------------------
5391 NO LB ZA FRAG MASS X Y Z
5392 0 Mn 25.0000 0 54.940 2.291825 0.000766 1.379430
5393 1 N 7.0000 0 14.007 1.246874 -5.091086 -2.214593
5394 2 N 7.0000 0 14.007 -1.738343 -2.377696 -1.465315
5395 3 C 6.0000 0 12.011 0.784842 -2.774686 -1.127869
5396 4 C 6.0000 0 12.011 -0.994952 -6.107741 -3.139866
5397 5 H 1.0000 0 1.008 -1.067380 -7.921063 -4.061214
5398 6 C 6.0000 0 12.011 -2.850826 -4.408862 -2.657249
5399 7 H 1.0000 0 1.008 -4.845152 -4.481148 -3.065642
5400 8 B 5.0000 0 10.810 -3.077268 -0.001274 -0.295477
5401 9 C 6.0000 0 12.011 3.633410 -6.605766 -2.499147
5402 10 C 6.0000 0 12.011 5.948252 -5.086692 -1.752079
5403 11 C 6.0000 0 12.011 3.893271 -7.364908 -5.287447
5404 12 C 6.0000 0 12.011 3.397682 -8.949720 -0.810934
5405 13 N 7.0000 0 14.007 1.244608 5.090646 -2.214256
5406 14 N 7.0000 0 14.007 -1.739209 2.375381 -1.465920
5407 15 C 6.0000 0 12.011 0.783703 2.773716 -1.127810
5408 16 C 6.0000 0 12.011 -0.997517 6.105665 -3.140547
5409 17 H 1.0000 0 1.008 -1.070844 7.918787 -4.062225
5410 18 C 6.0000 0 12.011 -2.852586 4.405887 -2.658097
5411 19 H 1.0000 0 1.008 -4.846989 4.477156 -3.066445
5412 20 C 6.0000 0 12.011 3.629872 6.607565 -2.498247
5413 21 C 6.0000 0 12.011 5.946163 5.091479 -1.749592
5414 22 C 6.0000 0 12.011 3.890021 7.365973 -5.286723
5415 23 C 6.0000 0 12.011 3.390972 8.951876 -0.810921
5416 24 H 1.0000 0 1.008 5.107631 10.097744 -0.957976
5417 25 H 1.0000 0 1.008 3.142340 8.406502 1.169301
5418 26 H 1.0000 0 1.008 1.786565 10.133620 -1.366763
5419 27 H 1.0000 0 1.008 3.938545 5.690860 -6.501192
5420 28 H 1.0000 0 1.008 5.660555 8.404112 -5.545438
5421 29 H 1.0000 0 1.008 2.352040 8.590790 -5.923990
5422 30 H 1.0000 0 1.008 6.098729 3.356051 -2.853907
5423 31 H 1.0000 0 1.008 5.952406 4.629129 0.256735
5424 32 H 1.0000 0 1.008 7.626189 6.237453 -2.130024
5425 33 H 1.0000 0 1.008 5.115843 -10.093389 -0.957530
5426 34 H 1.0000 0 1.008 1.794798 -10.133759 -1.366317
5427 35 H 1.0000 0 1.008 3.148371 -8.403897 1.169062
5428 36 H 1.0000 0 1.008 6.097657 -3.351111 -2.856606
5429 37 H 1.0000 0 1.008 7.629585 -6.230414 -2.133490
5430 38 H 1.0000 0 1.008 5.955070 -4.624082 0.254181
5431 39 H 1.0000 0 1.008 3.941363 -5.690107 -6.502379
5432 40 H 1.0000 0 1.008 2.355373 -8.590079 -5.924193
5433 41 H 1.0000 0 1.008 5.663933 -8.402843 -5.546068
5434 42 C 6.0000 0 12.011 2.937011 2.471333 3.625033
5435 43 C 6.0000 0 12.011 2.937540 -2.469935 3.625181
5436 44 O 8.0000 0 15.999 3.478821 4.038522 5.067285
5437 45 O 8.0000 0 15.999 3.479247 -4.037582 5.066949
5438 46 H 1.0000 0 1.008 -11.904525 0.001250 1.837699
5439 47 C 6.0000 0 12.011 -10.506368 -0.000195 0.331359
5440 48 C 6.0000 0 12.011 -7.932729 0.000014 0.924066
5441 49 H 1.0000 0 1.008 -7.375033 0.001614 2.903778
5442 50 C 6.0000 0 12.011 -6.059463 -0.001715 -0.951954
5443 51 C 6.0000 0 12.011 -6.901759 -0.003980 -3.479107
5444 52 H 1.0000 0 1.008 -5.514059 -0.005915 -4.999108
5445 53 C 6.0000 0 12.011 -9.462569 -0.004393 -4.100477
5446 54 H 1.0000 0 1.008 -10.042452 -0.006308 -6.072167
5447 55 C 6.0000 0 12.011 -11.281484 -0.002384 -2.187064
5448 56 H 1.0000 0 1.008 -13.281176 -0.002699 -2.658142
5449 57 H 1.0000 0 1.008 -2.432023 -4.064233 7.774001
5450 58 C 6.0000 0 12.011 -2.461310 -2.283262 6.751899
5451 59 C 6.0000 0 12.011 -2.450478 0.000011 8.073116
5452 60 H 1.0000 0 1.008 -2.424115 0.000369 10.126987
5453 61 C 6.0000 0 12.011 -2.462193 2.282955 6.751228
5454 62 H 1.0000 0 1.008 -2.433559 4.064141 7.772975
5455 63 C 6.0000 0 12.011 -2.488594 2.271521 4.118340
5456 64 H 1.0000 0 1.008 -2.509266 4.062583 3.109404
5457 65 C 6.0000 0 12.011 -2.515300 -0.000757 2.715140
5458 66 C 6.0000 0 12.011 -2.487652 -2.272540 4.118955
5459 67 H 1.0000 0 1.008 -2.507762 -4.063965 3.110631
5460 68 C 6.0000 0 12.011 5.523720 0.001126 0.674777
5461 69 O 8.0000 0 15.999 7.720272 0.001489 0.451047
5462
5463--------------------------------
5464INTERNAL COORDINATES (ANGSTROEM)
5465--------------------------------
5466 Mn 0 0 0 0.000000000000 0.00000000 0.00000000
5467 N 1 0 0 3.344127000319 0.00000000 0.00000000
5468 N 2 1 0 2.171266728022 58.90963324 0.00000000
5469 C 3 2 1 1.363382168422 37.76784713 7.08784300
5470 C 2 1 3 1.391595197591 130.73532371 349.15510890
5471 H 5 2 1 1.077011175800 122.28025037 189.01494900
5472 C 5 2 1 1.355703552476 107.15189491 9.49793687
5473 H 7 5 2 1.077931216273 130.38615773 180.18811562
5474 B 3 2 1 1.570561887778 158.38871761 356.00613802
5475 C 2 1 3 1.503345718858 110.34369419 178.19441846
5476 C 10 2 1 1.517566692554 111.68932494 343.86191695
5477 C 10 2 1 1.535383944466 108.11910826 224.60713161
5478 C 10 2 1 1.533678721525 107.72983752 104.78728026
5479 N 1 2 3 3.343383092366 107.35044550 298.93575932
5480 N 9 3 2 1.570580543923 106.40053365 67.89249117
5481 C 15 9 3 1.363396632642 120.89840728 299.97164633
5482 C 14 1 2 1.391585330339 130.73942744 71.87946793
5483 H 17 14 1 1.077012381723 122.28188790 170.99596437
5484 C 17 14 1 1.355694559135 107.15460470 350.52158742
5485 H 19 17 14 1.077947352413 130.38996566 179.78245832
5486 C 14 1 2 1.503382735394 110.35543352 242.84242087
5487 C 21 14 1 1.517567882557 111.70094487 16.11581062
5488 C 21 14 1 1.535385450610 108.11439752 135.37569487
5489 C 21 14 1 1.533695380439 107.72718535 255.19256282
5490 H 24 21 14 1.094969243755 109.76547266 179.52318722
5491 H 24 21 14 1.094837976569 110.72652510 60.02643975
5492 H 24 21 14 1.094719291510 111.68860833 299.20066197
5493 H 23 21 14 1.095191638475 110.76265654 301.47639115
5494 H 23 21 14 1.094700737209 109.15384186 182.41655137
5495 H 23 21 14 1.093704298834 112.61338079 63.09086052
5496 H 22 21 14 1.091503900570 111.39341770 57.21105122
5497 H 22 21 14 1.089534023594 112.05849446 294.24661989
5498 H 22 21 14 1.094830667097 108.36331669 175.76847962
5499 H 13 10 2 1.094967899864 109.76745180 180.51026957
5500 H 13 10 2 1.094723768525 111.68659792 60.83123626
5501 H 13 10 2 1.094829454496 110.72576054 300.00649353
5502 H 11 10 2 1.091509725020 111.38781911 302.81753672
5503 H 11 10 2 1.094828619704 108.36806265 184.25670659
5504 H 11 10 2 1.089530949362 112.05713452 65.77237477
5505 H 12 10 2 1.095196118453 110.76217366 58.57262228
5506 H 12 10 2 1.093698309984 112.61420854 296.96007288
5507 H 12 10 2 1.094698190788 109.15211538 177.63259308
5508 C 1 2 3 1.799412534773 172.91554886 117.90191482
5509 C 1 2 3 1.799569349347 79.72208214 118.79532290
5510 O 43 1 44 1.162954448438 176.64692386 72.33018906
5511 O 44 1 2 1.162945255045 176.65944220 107.48892909
5512 H 9 3 2 4.805643557360 122.09449647 214.77072093
5513 C 47 9 3 1.087572490369 33.54759706 289.14542388
5514 C 48 47 9 1.397561325742 119.89784282 0.00000000
5515 H 49 48 47 1.088393826329 118.70185924 0.00000000
5516 C 49 48 47 1.402926388354 121.98885701 180.00217755
5517 C 51 49 48 1.409636106035 116.60895657 0.00000000
5518 H 52 51 49 1.089143588723 119.17205311 180.01712499
5519 C 52 51 49 1.394444583141 122.07213492 0.00000000
5520 H 54 52 51 1.087562782231 120.02783433 180.00465131
5521 C 48 47 9 1.394385397423 120.02589266 180.00023683
5522 H 56 48 47 1.087157565063 120.36302712 0.00000000
5523 H 46 44 1 3.440545318684 92.97889503 156.63579872
5524 C 58 46 44 1.086735377193 78.59087746 343.45298602
5525 C 59 58 46 1.395971549516 120.08506891 249.25677211
5526 H 60 59 58 1.086951663954 120.06628262 359.63284296
5527 C 60 59 58 1.396001122448 119.87033226 179.34784278
5528 H 62 60 59 1.086736018989 120.08030542 180.65321633
5529 C 62 60 59 1.393347113698 119.82417279 0.09892489
5530 H 64 62 60 1.087878777265 119.14788258 179.62465183
5531 C 64 62 60 1.413302480249 121.94859750 0.28086703
5532 C 59 58 46 1.393375741649 120.08929629 68.70043444
5533 H 67 59 58 1.087883973269 119.14344621 0.93441045
5534 C 1 2 3 1.750424044970 92.32075032 205.76422110
5535 O 69 1 2 1.168379022751 173.51605110 233.71674047
5536
5537---------------------------
5538INTERNAL COORDINATES (A.U.)
5539---------------------------
5540 Mn 0 0 0 0.000000000000 0.00000000 0.00000000
5541 N 1 0 0 6.319484187655 0.00000000 0.00000000
5542 N 2 1 0 4.103099479657 58.90963324 0.00000000
5543 C 3 2 1 2.576418914190 37.76784713 7.08784300
5544 C 2 1 3 2.629733812728 130.73532371 349.15510890
5545 H 5 2 1 2.035256165435 122.28025037 189.01494900
5546 C 5 2 1 2.561908432964 107.15189491 9.49793687
5547 H 7 5 2 2.036994789961 130.38615773 180.18811562
5548 B 3 2 1 2.967931844274 158.38871761 356.00613802
5549 C 2 1 3 2.840911693244 110.34369419 178.19441846
5550 C 10 2 1 2.867785438887 111.68932494 343.86191695
5551 C 10 2 1 2.901455165460 108.11910826 224.60713161
5552 C 10 2 1 2.898232761104 107.72983752 104.78728026
5553 N 1 2 3 6.318078405355 107.35044550 298.93575932
5554 N 9 3 2 2.967967099279 106.40053365 67.89249117
5555 C 15 9 3 2.576446247603 120.89840728 299.97164633
5556 C 14 1 2 2.629715166323 130.73942744 71.87946793
5557 H 17 14 1 2.035258444300 122.28188790 170.99596437
5558 C 17 14 1 2.561891438013 107.15460470 350.52158742
5559 H 19 17 14 2.037025282846 130.38996566 179.78245832
5560 C 14 1 2 2.840981644359 110.35543352 242.84242087
5561 C 21 14 1 2.867787687667 111.70094487 16.11581062
5562 C 21 14 1 2.901458011661 108.11439752 135.37569487
5563 C 21 14 1 2.898264241890 107.72718535 255.19256282
5564 H 24 21 14 2.069191995764 109.76547266 179.52318722
5565 H 24 21 14 2.068943936733 110.72652510 60.02643975
5566 H 24 21 14 2.068719654474 111.68860833 299.20066197
5567 H 23 21 14 2.069612260879 110.76265654 301.47639115
5568 H 23 21 14 2.068684591926 109.15384186 182.41655137
5569 H 23 21 14 2.066801596289 112.61338079 63.09086052
5570 H 22 21 14 2.062643446183 111.39341770 57.21105122
5571 H 22 21 14 2.058920918182 112.05849446 294.24661989
5572 H 22 21 14 2.068930123832 108.36331669 175.76847962
5573 H 13 10 2 2.069189456177 109.76745180 180.51026957
5574 H 13 10 2 2.068728114807 111.68659792 60.83123626
5575 H 13 10 2 2.068927832349 110.72576054 300.00649353
5576 H 11 10 2 2.062654452799 111.38781911 302.81753672
5577 H 11 10 2 2.068926254819 108.36806265 184.25670659
5578 H 11 10 2 2.058915108725 112.05713452 65.77237477
5579 H 12 10 2 2.069620726810 110.76217366 58.57262228
5580 H 12 10 2 2.066790279002 112.61420854 296.96007288
5581 H 12 10 2 2.068679779888 109.15211538 177.63259308
5582 C 1 2 3 3.400396892665 172.91554886 117.90191482
5583 C 1 2 3 3.400693229264 79.72208214 118.79532290
5584 O 43 1 44 2.197665413774 176.64692386 72.33018906
5585 O 44 1 2 2.197648040779 176.65944220 107.48892909
5586 H 9 3 2 9.081350220654 122.09449647 214.77072093
5587 C 47 9 3 2.055214157585 33.54759706 289.14542388
5588 C 48 47 9 2.641008161012 119.89784282 0.00000000
5589 H 49 48 47 2.056766257613 118.70185924 0.00000000
5590 C 49 48 47 2.651146660040 121.98885701 180.00217755
5591 C 51 49 48 2.663826188893 116.60895657 0.00000000
5592 H 52 51 49 2.058183103202 119.17205311 180.01712499
5593 C 52 51 49 2.635118371066 122.07213492 0.00000000
5594 H 54 52 51 2.055195811861 120.02783433 180.00465131
5595 C 48 47 9 2.635006526269 120.02589266 180.00023683
5596 H 56 48 47 2.054430062390 120.36302712 0.00000000
5597 H 46 44 1 6.501688403658 92.97889503 156.63579872
5598 C 58 46 44 2.053632242939 78.59087746 343.45298602
5599 C 59 58 46 2.638003919331 120.08506891 249.25677211
5600 H 60 59 58 2.054040965684 120.06628262 359.63284296
5601 C 60 59 58 2.638059804073 119.87033226 179.34784278
5602 H 62 60 59 2.053633455757 120.08030542 180.65321633
5603 C 62 60 59 2.633044454380 119.82417279 0.09892489
5604 H 64 62 60 2.055792955935 119.14788258 179.62465183
5605 C 64 62 60 2.670754632063 121.94859750 0.28086703
5606 C 59 58 46 2.633098553366 120.08929629 68.70043444
5607 H 67 59 58 2.055802774961 119.14344621 0.93441045
5608 C 1 2 3 3.307822063225 92.32075032 205.76422110
5609 O 69 1 2 2.207916373617 173.51605110 233.71674047
5610
5611
5612
5613 ************************************************************
5614 * Program running with 16 parallel MPI-processes *
5615 * working on a common directory *
5616 ************************************************************
5617 One Electron integrals ... done
5618 Pre-screening matrix ... done
5619
5620
5621 ************************************************************
5622 * Program running with 16 parallel MPI-processes *
5623 * working on a common directory *
5624 ************************************************************
5625
5626Diagonalization of the overlap matrix:
5627Smallest eigenvalue ... 4.365e-06
5628Time for diagonalization ... 0.311 sec
5629Threshold for overlap eigenvalues ... 1.000e-08
5630Number of eigenvalues below threshold ... 0
5631Time for construction of square roots ... 0.294 sec
5632Total time needed ... 0.613 sec
5633
5634-------------------
5635DFT GRID GENERATION
5636-------------------
5637
5638General Integration Accuracy IntAcc ... 5.010
5639Radial Grid Type RadialGrid ... Gauss-Chebyshev
5640Angular Grid (max. acc.) AngularGrid ... Lebedev-434
5641Angular grid pruning method GridPruning ... 3 (G Style)
5642Weight generation scheme WeightScheme... Becke
5643Basis function cutoff BFCut ... 1.0000e-11
5644Integration weight cutoff WCut ... 1.0000e-14
5645Grids for H and He will be reduced by one unit
5646
5647# of grid points (after initial pruning) ... 625848 ( 0.0 sec)
5648# of grid points (after weights+screening) ... 521526 ( 1.6 sec)
5649nearest neighbour list constructed ... 0.0 sec
5650Grid point re-assignment to atoms done ... 0.2 sec
5651Grid point division into batches done ... 3.2 sec
5652Reduced shell lists constructed in 4.7 sec
5653
5654Total number of grid points ... 521526
5655Total number of batches ... 8182
5656Average number of points per batch ... 63
5657Average number of grid points per atom ... 7450
5658Average number of shells per batch ... 272.29 (49.51%)
5659Average number of basis functions per batch ... 678.29 (49.01%)
5660Average number of large shells per batch ... 176.23 (64.72%)
5661Average number of large basis fcns per batch ... 436.51 (64.36%)
5662Maximum spatial batch extension ... 6.77, 13.96, 14.35 au
5663Average spatial batch extension ... 0.06, 0.06, 0.06 au
5664
5665Time for grid setup = 6.396 sec
5666
5667
5668------------------------------------------------------------------------------
5669 CPCM SOLVATION MODEL
5670------------------------------------------------------------------------------
5671CPCM parameters:
5672 Epsilon ... 7.2500
5673 Refrac ... 1.4070
5674 Rsolv ... 1.3000
5675 Surface type ... GEPOL SES
5676 Epsilon function type ... CPCM
5677Solvent: ... THF
5678SMD-CDS solvent descriptors:
5679 Soln ... 1.4050
5680 Soln25 ... 1.4044
5681 Sola ... 0.0000
5682 Solb ... 0.4800
5683 Solg ... 39.4400
5684 Solc ... 0.0000
5685 Solh ... 0.0000
5686Radii:
5687 Radius for Mn used is 3.7228 Bohr (= 1.9700 Ang.)
5688 Radius for N used is 3.5716 Bohr (= 1.8900 Ang.)
5689 Radius for C used is 3.4960 Bohr (= 1.8500 Ang.)
5690 Radius for H used is 2.2677 Bohr (= 1.2000 Ang.)
5691 Radius for B used is 3.6283 Bohr (= 1.9200 Ang.)
5692 Radius for O used is 4.3350 Bohr (= 2.2940 Ang.)
5693Calculating surface ... done! ( 0.5s)
5694GEPOL surface points ... 2419
5695GEPOL Volume ... 4157.8608
5696GEPOL Surface-area ... 1709.0824
5697Calculating surface distance matrix ... done! ( 0.1s)
5698Performing Cholesky decomposition & store ... done! ( 0.4s)
5699Overall time for CPCM initialization ... 0.9s
5700--------------
5701SCF ITERATIONS
5702--------------
5703ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
5704 *** Starting incremental Fock matrix formation ***
5705 0 -2745.9897502508 0.000000000000 0.00873852 0.00004868 0.0349384 0.7000
5706 1 -2745.9906466053 -0.000896354508 0.00816434 0.00004382 0.0244687 0.7000
5707 ***Turning on DIIS***
5708 2 -2745.9913313012 -0.000684695850 0.02136506 0.00011140 0.0171282 0.0000
5709 3 -2745.9929525591 -0.001621257909 0.00241091 0.00001492 0.0007774 0.0000
5710 4 -2745.9929388189 0.000013740191 0.00111172 0.00000486 0.0040453 0.0000
5711 5 -2745.9929635874 -0.000024768523 0.00053149 0.00000326 0.0015042 0.0000
5712 6 -2745.9929673189 -0.000003731517 0.00091156 0.00000370 0.0001962 0.0000
5713 7 -2745.9929674684 -0.000000149491 0.00035338 0.00000146 0.0001050 0.0000
5714 8 -2745.9929675873 -0.000000118863 0.00032226 0.00000126 0.0001012 0.0000
5715 9 -2745.9929676791 -0.000000091839 0.00066591 0.00000222 0.0000208 0.0000
5716 10 -2745.9929676948 -0.000000015690 0.00025921 0.00000102 0.0000744 0.0000
5717 11 -2745.9929676452 0.000000049603 0.00022795 0.00000084 0.0000547 0.0000
5718 12 -2745.9929676078 0.000000037402 0.00044224 0.00000165 0.0000014 0.0000
5719 13 -2745.9929676805 -0.000000072723 0.00018595 0.00000071 0.0000025 0.0000
5720 ***DIIS convergence achieved***
5721
5722 *****************************************************
5723 * SUCCESS *
5724 * SCF CONVERGED AFTER 14 CYCLES *
5725 *****************************************************
5726
5727
5728SMD CDS free energy correction energy : -7.99200 Kcal/mol
5729Total Energy after SMD CDS correction = -2746.005703692 Eh
5730Total Energy : -2746.00570369 Eh -74722.61402 eV
5731 Last Energy change ... 5.0055e-08 Tolerance : 1.0000e-08
5732 Last MAX-Density change ... 1.9165e-04 Tolerance : 1.0000e-07
5733 **** THE GBW FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.gbw) ****
5734 **** DENSITY FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.scfp.tmp) ****
5735 **** ENERGY FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.en.tmp) ****
5736Total SCF time: 0 days 0 hours 3 min 16 sec
5737
5738
5739-------------------------------------------------------------------------------
5740 DFT DISPERSION CORRECTION
5741
5742 DFTD3 V3.1 Rev 1
5743 USING Becke-Johnson damping
5744-------------------------------------------------------------------------------
5745------------------------- ----------------
5746Dispersion correction -0.156706370
5747------------------------- ----------------
5748
5749
5750------------------------- --------------------
5751FINAL SINGLE POINT ENERGY -2746.162410062135
5752------------------------- --------------------
5753
5754
5755
5756 ************************************************************
5757 * Program running with 16 parallel MPI-processes *
5758 * working on a common directory *
5759 ************************************************************
5760------------------------------------------------------------------------------
5761 ORCA SCF GRADIENT CALCULATION
5762------------------------------------------------------------------------------
5763
5764Gradient of the Kohn-Sham DFT energy:
5765Kohn-Sham wavefunction type ... RKS
5766Hartree-Fock exchange scaling ... 0.000
5767Number of operators ... 1
5768Number of atoms ... 70
5769Basis set dimensions ... 1384
5770Integral neglect threshold ... 2.5e-11
5771Integral primitive cutoff ... 2.5e-12
5772
5773Nuclear repulsion gradient ... done
5774One Electron Gradient ... done
5775Pre-screening matrix ... done
5776RI-J gradient ... done
5777Exchange-correlation gradient ... done
5778Dispersion correction ... done
5779
5780------------------
5781CARTESIAN GRADIENT
5782------------------
5783
5784 1 Mn : 0.010412662 0.000094049 0.006434147
5785 2 N : -0.000645768 -0.000347324 -0.000005301
5786 3 N : 0.000736920 -0.000161232 -0.001873929
5787 4 C : -0.002359653 -0.004108034 -0.002395354
5788 5 C : 0.000563204 0.000293453 0.000675849
5789 6 H : 0.000279358 -0.000074506 -0.000059659
5790 7 C : 0.000823225 0.000851183 0.001404880
5791 8 H : -0.000071162 0.000026158 -0.000198097
5792 9 B : -0.002378896 -0.000002107 0.001766766
5793 10 C : 0.000586473 -0.000471579 -0.000521033
5794 11 C : -0.001825115 -0.000873751 -0.000690942
5795 12 C : -0.000217427 0.000689023 0.002311729
5796 13 C : 0.000010073 0.001818074 -0.001386845
5797 14 N : -0.000636240 0.000373095 0.000024546
5798 15 N : 0.000722918 0.000176082 -0.001896020
5799 16 C : -0.002369542 0.003991527 -0.002366604
5800 17 C : 0.000575025 -0.000310508 0.000651879
5801 18 H : 0.000276429 0.000074040 -0.000065141
5802 19 C : 0.000826928 -0.000827450 0.001424909
5803 20 H : -0.000064046 -0.000018916 -0.000194632
5804 21 C : 0.000582873 0.000482782 -0.000526890
5805 22 C : -0.001834533 0.000886277 -0.000699654
5806 23 C : -0.000223420 -0.000699799 0.002315465
5807 24 C : 0.000012706 -0.001815984 -0.001385035
5808 25 H : -0.000051885 0.000233981 0.000206105
5809 26 H : -0.000003179 0.000367169 0.000277689
5810 27 H : 0.000126486 0.000376603 0.000250215
5811 28 H : 0.000130691 0.000149774 -0.000446181
5812 29 H : 0.000019243 0.000065894 -0.000442679
5813 30 H : -0.000105334 0.000087174 -0.000324386
5814 31 H : 0.000388835 0.000289454 0.000043512
5815 32 H : 0.000650949 -0.000310729 0.000063550
5816 33 H : 0.000308340 -0.000237482 0.000098641
5817 34 H : -0.000050761 -0.000232135 0.000209358
5818 35 H : 0.000126496 -0.000376926 0.000248193
5819 36 H : -0.000004987 -0.000368096 0.000274178
5820 37 H : 0.000377636 -0.000288411 0.000042136
5821 38 H : 0.000307339 0.000234958 0.000097950
5822 39 H : 0.000661395 0.000316927 0.000072291
5823 40 H : 0.000132147 -0.000147837 -0.000446119
5824 41 H : -0.000107370 -0.000080729 -0.000328332
5825 42 H : 0.000018912 -0.000067228 -0.000440740
5826 43 C : -0.000955921 -0.002555105 -0.002313679
5827 44 C : -0.000944007 0.002544890 -0.002282852
5828 45 O : -0.000231218 0.001629385 0.001083486
5829 46 O : -0.000241491 -0.001635397 0.001070771
5830 47 H : -0.000074270 0.000000949 0.000054545
5831 48 C : 0.000311723 -0.000000323 -0.000317501
5832 49 C : -0.000693934 -0.000006113 -0.001010853
5833 50 H : -0.000013363 0.000000482 0.000237780
5834 51 C : 0.001226789 0.000005583 0.000763347
5835 52 C : -0.001303376 -0.000008231 0.000179157
5836 53 H : 0.000440018 -0.000003068 0.000138949
5837 54 C : 0.000298185 0.000000434 0.000259679
5838 55 H : -0.000049570 -0.000000493 -0.000068292
5839 56 C : 0.000610614 0.000002380 0.000282148
5840 57 H : -0.000109331 -0.000001048 -0.000001797
5841 58 H : -0.000062286 -0.000077383 0.000078413
5842 59 C : 0.000246281 0.000146523 -0.000374310
5843 60 C : 0.000038873 -0.000015546 -0.000306236
5844 61 H : -0.000016535 0.000002599 0.000085237
5845 62 C : 0.000246827 -0.000130344 -0.000406470
5846 63 H : -0.000061756 0.000074034 0.000084692
5847 64 C : -0.000387513 -0.000916007 0.000632358
5848 65 H : 0.000173386 0.000171838 -0.000202185
5849 66 C : -0.001345987 -0.000015728 -0.000976348
5850 67 C : -0.000378404 0.000931678 0.000592656
5851 68 H : 0.000177118 -0.000174566 -0.000193192
5852 69 C : -0.005236017 -0.000027643 0.001284319
5853 70 O : 0.001122714 0.000000426 -0.000854863
5854
5855Difference to translation invariance:
5856 : -0.0005045021 0.0000011203 -0.0002806251
5857
5858Norm of the cartesian gradient ... 0.0186035284
5859RMS gradient ... 0.0012837654
5860MAX gradient ... 0.0104126618
5861
5862-------
5863TIMINGS
5864-------
5865
5866Total SCF gradient time ... 61.071 sec
5867
5868One electron gradient .... 2.439 sec ( 4.0%)
5869Prescreening matrices .... 0.723 sec ( 1.2%)
5870RI-J Coulomb gradient .... 10.643 sec ( 17.4%)
5871XC gradient .... 25.942 sec ( 42.5%)
5872CPCM gradient .... 20.081 sec ( 32.9%)
5873 A-Matrix (El+Nuc) .... 0.226 sec ( 0.4%)
5874 Potential .... 19.854 sec ( 32.5%)
5875------------------------------------------------------------------------------
5876 ORCA GEOMETRY RELAXATION STEP
5877------------------------------------------------------------------------------
5878
5879Reading the OPT-File .... done
5880Getting information on internals .... done
5881Copying old internal coords+grads .... done
5882Making the new internal coordinates .... (new redundants).... done
5883Validating the new internal coordinates .... (new redundants).... done
5884Calculating the B-matrix .... done
5885Calculating the G,G- and P matrices .... done
5886Transforming gradient to internals .... done
5887Projecting the internal gradient .... done
5888Number of atoms .... 70
5889Number of internal coordinates .... 441
5890Current Energy .... -2746.162410062 Eh
5891Current gradient norm .... 0.018603528 Eh/bohr
5892Maximum allowed component of the step .... 0.300
5893Current trust radius .... 0.300
5894Updating the Hessian (BFGS) .... done
5895Forming the augmented Hessian .... done
5896Diagonalizing the augmented Hessian .... done
5897Last element of RFO vector .... 0.993021222
5898Lowest eigenvalues of augmented Hessian:
5899 -0.000631687 0.006699701 0.008297222 0.009234420 0.009356137
5900Length of the computed step .... 0.118764628
5901The final length of the internal step .... 0.118764628
5902Converting the step to cartesian space:
5903 Initial RMS(Int)= 0.0056554585
5904Transforming coordinates:
5905 Iter 0: RMS(Cart)= 0.0408514416 RMS(Int)= 0.5976575074
5906 Iter 1: RMS(Cart)= 0.0005509982 RMS(Int)= 0.0002114273
5907 Iter 2: RMS(Cart)= 0.0000246997 RMS(Int)= 0.0000081196
5908 Iter 3: RMS(Cart)= 0.0000096107 RMS(Int)= 0.0000038666
5909 Iter 4: RMS(Cart)= 0.0000047722 RMS(Int)= 0.0000019200
5910 Iter 5: RMS(Cart)= 0.0000023724 RMS(Int)= 0.0000009544
5911 Iter 6: RMS(Cart)= 0.0000011794 RMS(Int)= 0.0000004745
5912 Iter 7: RMS(Cart)= 0.0000005863 RMS(Int)= 0.0000002359
5913 Iter 8: RMS(Cart)= 0.0000002914 RMS(Int)= 0.0000001172
5914 Iter 9: RMS(Cart)= 0.0000001449 RMS(Int)= 0.0000000583
5915 Iter 10: RMS(Cart)= 0.0000000720 RMS(Int)= 0.0000000290
5916done
5917Storing new coordinates .... done
5918
5919 .--------------------.
5920 ----------------------|Geometry convergence|-------------------------
5921 Item value Tolerance Converged
5922 ---------------------------------------------------------------------
5923 Energy change -0.0009320411 0.0000010000 NO
5924 RMS gradient 0.0005227582 0.0000300000 NO
5925 MAX gradient 0.0041023851 0.0001000000 NO
5926 RMS step 0.0056554585 0.0006000000 NO
5927 MAX step 0.0305728586 0.0010000000 NO
5928 ........................................................
5929 Max(Bonds) 0.0162 Max(Angles) 0.28
5930 Max(Dihed) 1.34 Max(Improp) 0.00
5931 ---------------------------------------------------------------------
5932
5933The optimization has not yet converged - more geometry cycles are needed
5934
5935
5936 ---------------------------------------------------------------------------
5937 Redundant Internal Coordinates
5938 (Angstroem and degrees)
5939
5940 Definition Value dE/dq Step New-Value
5941 ----------------------------------------------------------------------------
5942 1. B(C 3,Mn 0) 2.1339 0.003778 -0.0079 2.1260
5943 2. B(C 3,N 2) 1.3634 -0.000359 0.0006 1.3640
5944 3. B(C 3,N 1) 1.3759 -0.000255 0.0011 1.3769
5945 4. B(C 4,N 1) 1.3916 -0.001247 0.0032 1.3948
5946 5. B(H 5,C 4) 1.0770 0.000082 -0.0012 1.0758
5947 6. B(C 6,C 4) 1.3557 0.000103 0.0004 1.3561
5948 7. B(C 6,N 2) 1.3783 -0.001296 0.0025 1.3808
5949 8. B(H 7,C 6) 1.0779 0.000099 -0.0013 1.0767
5950 9. B(B 8,N 2) 1.5706 0.001155 -0.0033 1.5673
5951 10. B(C 9,N 1) 1.5033 0.000074 0.0014 1.5048
5952 11. B(C 10,C 9) 1.5176 -0.000799 0.0031 1.5206
5953 12. B(C 11,C 9) 1.5354 -0.001196 0.0043 1.5396
5954 13. B(C 12,C 9) 1.5337 -0.001054 0.0041 1.5378
5955 14. B(N 14,B 8) 1.5706 0.001154 -0.0033 1.5673
5956 15. B(C 15,Mn 0) 2.1332 0.003735 -0.0077 2.1254
5957 16. B(C 15,N 14) 1.3634 -0.000356 0.0006 1.3640
5958 17. B(C 15,N 13) 1.3760 -0.000206 0.0010 1.3770
5959 18. B(C 16,N 13) 1.3916 -0.001257 0.0032 1.3948
5960 19. B(H 17,C 16) 1.0770 0.000084 -0.0012 1.0758
5961 20. B(C 18,C 16) 1.3557 0.000085 0.0004 1.3561
5962 21. B(C 18,N 14) 1.3783 -0.001292 0.0025 1.3808
5963 22. B(H 19,C 18) 1.0779 0.000092 -0.0012 1.0767
5964 23. B(C 20,N 13) 1.5034 0.000081 0.0014 1.5048
5965 24. B(C 21,C 20) 1.5176 -0.000817 0.0031 1.5207
5966 25. B(C 22,C 20) 1.5354 -0.001204 0.0043 1.5396
5967 26. B(C 23,C 20) 1.5337 -0.001050 0.0041 1.5378
5968 27. B(H 24,C 23) 1.0950 0.000078 -0.0006 1.0944
5969 28. B(H 25,C 23) 1.0948 0.000175 -0.0011 1.0938
5970 29. B(H 26,C 23) 1.0947 0.000042 -0.0006 1.0941
5971 30. B(H 27,C 22) 1.0952 0.000140 -0.0007 1.0945
5972 31. B(H 28,C 22) 1.0947 0.000114 -0.0006 1.0941
5973 32. B(H 29,C 22) 1.0937 0.000219 -0.0008 1.0929
5974 33. B(H 30,C 21) 1.0915 -0.000242 -0.0004 1.0911
5975 34. B(H 31,C 21) 1.0895 0.000143 -0.0012 1.0884
5976 35. B(H 32,C 21) 1.0948 0.000106 -0.0006 1.0943
5977 36. B(H 33,C 12) 1.0950 0.000077 -0.0006 1.0944
5978 37. B(H 34,C 12) 1.0947 0.000044 -0.0006 1.0941
5979 38. B(H 35,C 12) 1.0948 0.000172 -0.0010 1.0938
5980 39. B(H 36,C 10) 1.0915 -0.000242 -0.0004 1.0911
5981 40. B(H 37,C 10) 1.0948 0.000107 -0.0006 1.0943
5982 41. B(H 38,C 10) 1.0895 0.000153 -0.0012 1.0883
5983 42. B(H 39,C 11) 1.0952 0.000141 -0.0007 1.0945
5984 43. B(H 40,C 11) 1.0937 0.000218 -0.0008 1.0929
5985 44. B(H 41,C 11) 1.0947 0.000114 -0.0006 1.0941
5986 45. B(C 42,Mn 0) 1.7994 -0.001698 0.0009 1.8003
5987 46. B(C 43,Mn 0) 1.7996 -0.001674 0.0009 1.8005
5988 47. B(O 44,C 42) 1.1630 0.001821 -0.0020 1.1610
5989 48. B(O 45,C 43) 1.1629 0.001815 -0.0020 1.1610
5990 49. B(C 47,H 46) 1.0876 0.000082 -0.0008 1.0867
5991 50. B(C 48,C 47) 1.3976 -0.000442 0.0009 1.3985
5992 51. B(H 49,C 48) 1.0884 0.000224 -0.0016 1.0868
5993 52. B(C 50,C 48) 1.4029 -0.000210 0.0005 1.4034
5994 53. B(C 50,B 8) 1.6159 -0.000818 0.0027 1.6186
5995 54. B(C 51,C 50) 1.4096 -0.000215 0.0008 1.4104
5996 55. B(H 52,C 51) 1.0891 0.000202 -0.0016 1.0876
5997 56. B(C 53,C 51) 1.3944 -0.000608 0.0012 1.3956
5998 57. B(H 54,C 53) 1.0876 0.000081 -0.0008 1.0867
5999 58. B(C 55,C 53) 1.3970 -0.000393 0.0010 1.3980
6000 59. B(C 55,C 47) 1.3944 -0.000494 0.0011 1.3955
6001 60. B(H 56,C 55) 1.0872 0.000100 -0.0008 1.0863
6002 61. B(C 58,H 57) 1.0867 0.000106 -0.0010 1.0857
6003 62. B(C 59,C 58) 1.3960 -0.000219 0.0007 1.3966
6004 63. B(H 60,C 59) 1.0870 0.000087 -0.0009 1.0861
6005 64. B(C 61,C 59) 1.3960 -0.000203 0.0006 1.3966
6006 65. B(H 62,C 61) 1.0867 0.000106 -0.0010 1.0857
6007 66. B(C 63,C 61) 1.3933 -0.000420 0.0007 1.3941
6008 67. B(H 64,C 63) 1.0879 0.000246 -0.0021 1.0858
6009 68. B(C 65,C 63) 1.4133 -0.000527 0.0011 1.4144
6010 69. B(C 65,B 8) 1.6207 -0.000969 0.0033 1.6240
6011 70. B(C 65,Mn 0) 2.6402 0.001226 -0.0162 2.6240
6012 71. B(C 66,C 65) 1.4133 -0.000544 0.0012 1.4144
6013 72. B(C 66,C 58) 1.3934 -0.000402 0.0007 1.3941
6014 73. B(H 67,C 66) 1.0879 0.000244 -0.0021 1.0858
6015 74. B(C 68,Mn 0) 1.7504 -0.004102 0.0020 1.7524
6016 75. B(O 69,C 68) 1.1684 0.001209 -0.0015 1.1669
6017 76. A(C 3,Mn 0,C 42) 168.99 -0.000965 0.19 169.18
6018 77. A(C 15,Mn 0,C 65) 78.83 -0.000340 0.26 79.09
6019 78. A(C 3,Mn 0,C 68) 103.46 -0.000218 0.04 103.50
6020 79. A(C 42,Mn 0,C 43) 93.19 0.000614 -0.19 93.00
6021 80. A(C 43,Mn 0,C 68) 87.43 0.001165 -0.23 87.21
6022 81. A(C 3,Mn 0,C 15) 86.96 0.000160 -0.10 86.86
6023 82. A(C 15,Mn 0,C 42) 88.97 -0.000558 0.18 89.15
6024 83. A(C 42,Mn 0,C 68) 87.43 0.001161 -0.23 87.20
6025 84. A(C 3,Mn 0,C 65) 78.82 -0.000334 0.26 79.09
6026 85. A(C 42,Mn 0,C 65) 90.36 -0.000619 -0.07 90.29
6027 86. A(C 3,Mn 0,C 43) 88.94 -0.000562 0.18 89.12
6028 87. A(C 43,Mn 0,C 65) 90.34 -0.000622 -0.06 90.28
6029 88. A(C 15,Mn 0,C 43) 168.97 -0.000974 0.20 169.17
6030 89. A(C 15,Mn 0,C 68) 103.47 -0.000212 0.03 103.51
6031 90. A(C 3,N 1,C 4) 109.88 -0.000396 0.05 109.93
6032 91. A(C 3,N 1,C 9) 131.77 0.000903 -0.14 131.63
6033 92. A(C 4,N 1,C 9) 118.34 -0.000505 0.09 118.44
6034 93. A(C 3,N 2,B 8) 120.90 0.000793 -0.25 120.65
6035 94. A(C 6,N 2,B 8) 127.74 -0.000355 0.18 127.92
6036 95. A(C 3,N 2,C 6) 110.98 -0.000470 0.18 111.16
6037 96. A(N 1,C 3,N 2) 104.87 0.000486 -0.11 104.76
6038 97. A(Mn 0,C 3,N 1) 143.77 0.000325 0.05 143.82
6039 98. A(Mn 0,C 3,N 2) 109.96 -0.000796 0.05 110.01
6040 99. A(N 1,C 4,C 6) 107.15 0.000087 0.01 107.17
6041 100. A(H 5,C 4,C 6) 130.57 0.000245 -0.09 130.47
6042 101. A(N 1,C 4,H 5) 122.28 -0.000334 0.08 122.36
6043 102. A(N 2,C 6,C 4) 107.09 0.000284 -0.12 106.98
6044 103. A(N 2,C 6,H 7) 122.52 -0.000090 0.05 122.57
6045 104. A(C 4,C 6,H 7) 130.39 -0.000195 0.06 130.45
6046 105. A(C 50,B 8,C 65) 112.99 0.000066 -0.07 112.91
6047 106. A(N 14,B 8,C 50) 110.83 -0.000068 0.09 110.92
6048 107. A(N 2,B 8,C 65) 107.75 -0.000017 -0.06 107.69
6049 108. A(N 14,B 8,C 65) 107.75 -0.000022 -0.06 107.69
6050 109. A(N 2,B 8,N 14) 106.40 0.000125 0.01 106.41
6051 110. A(N 2,B 8,C 50) 110.84 -0.000078 0.09 110.93
6052 111. A(N 1,C 9,C 10) 111.69 0.000344 -0.16 111.53
6053 112. A(C 11,C 9,C 12) 110.82 0.000105 0.05 110.87
6054 113. A(N 1,C 9,C 12) 107.73 -0.000052 -0.02 107.71
6055 114. A(N 1,C 9,C 11) 108.12 -0.000167 0.06 108.18
6056 115. A(C 10,C 9,C 12) 110.02 0.000005 -0.02 110.00
6057 116. A(C 10,C 9,C 11) 108.46 -0.000230 0.09 108.55
6058 117. A(H 36,C 10,H 37) 107.91 -0.000416 0.18 108.10
6059 118. A(H 37,C 10,H 38) 107.53 -0.000584 0.16 107.69
6060 119. A(C 9,C 10,H 38) 112.06 0.000956 -0.26 111.80
6061 120. A(C 9,C 10,H 37) 108.37 0.000299 -0.05 108.32
6062 121. A(C 9,C 10,H 36) 111.39 0.000125 -0.07 111.31
6063 122. A(H 36,C 10,H 38) 109.42 -0.000447 0.06 109.48
6064 123. A(H 39,C 11,H 40) 108.43 -0.000371 0.09 108.52
6065 124. A(H 40,C 11,H 41) 107.52 -0.000319 0.09 107.60
6066 125. A(H 39,C 11,H 41) 108.22 -0.000482 0.15 108.37
6067 126. A(C 9,C 11,H 41) 109.15 0.000455 -0.11 109.04
6068 127. A(C 9,C 11,H 40) 112.61 0.000171 -0.07 112.55
6069 128. A(C 9,C 11,H 39) 110.76 0.000491 -0.14 110.63
6070 129. A(C 9,C 12,H 33) 109.77 0.000221 -0.05 109.72
6071 130. A(H 33,C 12,H 35) 108.28 -0.000391 0.13 108.41
6072 131. A(H 34,C 12,H 35) 108.33 -0.000431 0.08 108.41
6073 132. A(C 9,C 12,H 35) 110.73 0.000455 -0.14 110.59
6074 133. A(H 33,C 12,H 34) 107.94 -0.000415 0.12 108.06
6075 134. A(C 9,C 12,H 34) 111.69 0.000505 -0.12 111.56
6076 135. A(C 15,N 13,C 16) 109.88 -0.000399 0.05 109.92
6077 136. A(C 16,N 13,C 20) 118.33 -0.000558 0.10 118.43
6078 137. A(C 15,N 13,C 20) 131.79 0.000958 -0.15 131.64
6079 138. A(C 15,N 14,C 18) 110.99 -0.000464 0.18 111.17
6080 139. A(B 8,N 14,C 18) 127.74 -0.000341 0.18 127.92
6081 140. A(B 8,N 14,C 15) 120.90 0.000773 -0.25 120.65
6082 141. A(N 13,C 15,N 14) 104.86 0.000469 -0.11 104.76
6083 142. A(Mn 0,C 15,N 13) 143.76 0.000318 0.06 143.81
6084 143. A(Mn 0,C 15,N 14) 109.98 -0.000773 0.05 110.02
6085 144. A(N 13,C 16,H 17) 122.28 -0.000334 0.08 122.36
6086 145. A(H 17,C 16,C 18) 130.56 0.000238 -0.09 130.47
6087 146. A(N 13,C 16,C 18) 107.15 0.000095 0.01 107.17
6088 147. A(C 16,C 18,H 19) 130.39 -0.000204 0.06 130.45
6089 148. A(N 14,C 18,H 19) 122.52 -0.000086 0.05 122.57
6090 149. A(N 14,C 18,C 16) 107.09 0.000290 -0.12 106.98
6091 150. A(C 22,C 20,C 23) 110.82 0.000108 0.05 110.87
6092 151. A(C 21,C 20,C 23) 110.01 -0.000004 -0.02 109.99
6093 152. A(N 13,C 20,C 23) 107.73 -0.000050 -0.02 107.70
6094 153. A(C 21,C 20,C 22) 108.46 -0.000228 0.09 108.55
6095 154. A(N 13,C 20,C 22) 108.11 -0.000175 0.07 108.18
6096 155. A(N 13,C 20,C 21) 111.70 0.000353 -0.16 111.54
6097 156. A(H 31,C 21,H 32) 107.52 -0.000580 0.16 107.69
6098 157. A(H 30,C 21,H 32) 107.91 -0.000425 0.19 108.10
6099 158. A(C 20,C 21,H 32) 108.36 0.000303 -0.05 108.31
6100 159. A(H 30,C 21,H 31) 109.42 -0.000446 0.06 109.48
6101 160. A(C 20,C 21,H 31) 112.06 0.000937 -0.25 111.81
6102 161. A(C 20,C 21,H 30) 111.39 0.000142 -0.08 111.31
6103 162. A(H 28,C 22,H 29) 107.51 -0.000320 0.09 107.60
6104 163. A(H 27,C 22,H 29) 108.43 -0.000368 0.09 108.52
6105 164. A(C 20,C 22,H 29) 112.61 0.000167 -0.06 112.55
6106 165. A(H 27,C 22,H 28) 108.22 -0.000484 0.15 108.37
6107 166. A(C 20,C 22,H 28) 109.15 0.000456 -0.11 109.04
6108 167. A(C 20,C 22,H 27) 110.76 0.000493 -0.14 110.62
6109 168. A(H 25,C 23,H 26) 108.33 -0.000431 0.08 108.41
6110 169. A(H 24,C 23,H 26) 107.94 -0.000416 0.12 108.06
6111 170. A(C 20,C 23,H 26) 111.69 0.000508 -0.12 111.56
6112 171. A(H 24,C 23,H 25) 108.28 -0.000390 0.13 108.41
6113 172. A(C 20,C 23,H 25) 110.73 0.000455 -0.14 110.59
6114 173. A(C 20,C 23,H 24) 109.77 0.000220 -0.05 109.72
6115 174. L(Mn 0,C 42,O 44,C 65, 2) 178.74 0.000383 -0.05 178.69
6116 175. L(Mn 0,C 42,O 44,C 65, 1) 183.19 -0.001364 0.16 183.36
6117 176. L(Mn 0,C 43,O 45,C 65, 2) 181.23 -0.000396 0.06 181.29
6118 177. L(Mn 0,C 43,O 45,C 65, 1) 183.19 -0.001378 0.17 183.35
6119 178. A(C 48,C 47,C 55) 120.08 0.000025 -0.00 120.07
6120 179. A(H 46,C 47,C 55) 120.03 -0.000031 0.01 120.04
6121 180. A(H 46,C 47,C 48) 119.90 0.000006 -0.01 119.89
6122 181. A(H 49,C 48,C 50) 119.31 0.000008 -0.01 119.30
6123 182. A(C 47,C 48,C 50) 121.99 0.000133 -0.03 121.95
6124 183. A(C 47,C 48,H 49) 118.70 -0.000141 0.04 118.74
6125 184. A(C 48,C 50,C 51) 116.61 -0.000424 0.10 116.71
6126 185. A(B 8,C 50,C 51) 120.85 -0.000664 0.18 121.03
6127 186. A(B 8,C 50,C 48) 122.54 0.001088 -0.28 122.26
6128 187. A(H 52,C 51,C 53) 118.76 0.000243 -0.07 118.68
6129 188. A(C 50,C 51,C 53) 122.07 0.000392 -0.10 121.98
6130 189. A(C 50,C 51,H 52) 119.17 -0.000635 0.17 119.34
6131 190. A(H 54,C 53,C 55) 120.06 0.000075 -0.02 120.05
6132 191. A(C 51,C 53,C 55) 119.91 -0.000181 0.04 119.95
6133 192. A(C 51,C 53,H 54) 120.03 0.000106 -0.03 120.00
6134 193. A(C 53,C 55,H 56) 120.29 -0.000013 0.00 120.29
6135 194. A(C 47,C 55,H 56) 120.36 -0.000042 0.01 120.37
6136 195. A(C 47,C 55,C 53) 119.34 0.000054 -0.01 119.33
6137 196. A(H 57,C 58,C 59) 120.09 0.000011 0.00 120.09
6138 197. A(C 59,C 58,C 66) 119.82 -0.000086 0.02 119.84
6139 198. A(H 57,C 58,C 66) 120.09 0.000075 -0.02 120.07
6140 199. A(H 60,C 59,C 61) 120.06 0.000026 -0.01 120.05
6141 200. A(C 58,C 59,C 61) 119.87 -0.000057 0.02 119.89
6142 201. A(C 58,C 59,H 60) 120.07 0.000031 -0.01 120.05
6143 202. A(H 62,C 61,C 63) 120.09 0.000082 -0.02 120.07
6144 203. A(C 59,C 61,C 63) 119.82 -0.000086 0.02 119.84
6145 204. A(C 59,C 61,H 62) 120.08 0.000004 0.00 120.08
6146 205. A(H 64,C 63,C 65) 118.90 -0.000170 0.06 118.96
6147 206. A(C 61,C 63,C 65) 121.95 0.000160 -0.06 121.89
6148 207. A(C 61,C 63,H 64) 119.15 0.000011 -0.00 119.15
6149 208. A(Mn 0,C 65,B 8) 85.04 0.000369 0.11 85.15
6150 209. A(C 63,C 65,C 66) 116.58 -0.000091 0.06 116.64
6151 210. A(B 8,C 65,C 66) 121.23 0.000039 -0.03 121.20
6152 211. A(Mn 0,C 65,C 66) 97.53 -0.000170 -0.04 97.49
6153 212. A(B 8,C 65,C 63) 121.23 0.000044 -0.03 121.19
6154 213. A(Mn 0,C 65,C 63) 97.51 -0.000157 -0.05 97.46
6155 214. A(C 65,C 66,H 67) 118.90 -0.000161 0.06 118.96
6156 215. A(C 58,C 66,H 67) 119.14 0.000002 -0.00 119.14
6157 216. A(C 58,C 66,C 65) 121.95 0.000160 -0.06 121.89
6158 217. A(Mn 0,C 68,O 69) 173.52 0.001601 -0.19 173.32
6159 218. D(Mn 0,C 3,N 2,C 6) -168.08 0.000167 -0.76 -168.84
6160 219. D(N 2,C 3,Mn 0,C 42) 13.21 0.000024 -0.24 12.97
6161 220. D(N 1,C 3,N 2,B 8) 175.27 -0.000034 0.17 175.43
6162 221. D(N 1,C 3,N 2,C 6) 1.78 0.000273 -0.78 1.00
6163 222. D(Mn 0,C 3,N 1,C 9) -16.76 -0.000464 0.89 -15.87
6164 223. D(N 2,C 3,N 1,C 9) 179.51 -0.000423 0.92 180.44
6165 224. D(N 1,C 3,Mn 0,C 68) 38.42 0.000360 -0.27 38.15
6166 225. D(N 2,C 3,Mn 0,C 65) 24.01 -0.000110 -0.03 23.98
6167 226. D(N 2,C 3,Mn 0,C 68) -158.33 0.000443 -0.32 -158.65
6168 227. D(Mn 0,C 3,N 1,C 4) 162.20 -0.000369 0.82 163.02
6169 228. D(Mn 0,C 3,N 2,B 8) 5.41 -0.000140 0.18 5.60
6170 229. D(N 1,C 3,Mn 0,C 43) -48.69 -0.000710 -0.08 -48.77
6171 230. D(N 2,C 3,Mn 0,C 15) -55.20 0.000262 -0.31 -55.50
6172 231. D(N 2,C 3,Mn 0,C 43) 114.57 -0.000626 -0.13 114.43
6173 232. D(N 1,C 3,Mn 0,C 15) 141.55 0.000178 -0.26 141.29
6174 233. D(N 1,C 3,Mn 0,C 42) -150.04 -0.000059 -0.19 -150.23
6175 234. D(N 1,C 3,Mn 0,C 65) -139.24 -0.000193 0.02 -139.22
6176 235. D(N 2,C 3,N 1,C 4) -1.53 -0.000327 0.85 -0.68
6177 236. D(C 6,C 4,N 1,C 9) 179.86 0.000358 -0.69 179.18
6178 237. D(H 5,C 4,N 1,C 9) -0.62 0.000130 -0.30 -0.92
6179 238. D(C 6,C 4,N 1,C 3) 0.75 0.000261 -0.62 0.12
6180 239. D(H 5,C 4,N 1,C 3) -179.74 0.000032 -0.23 -179.97
6181 240. D(H 7,C 6,C 4,H 5) 0.73 0.000076 -0.10 0.63
6182 241. D(N 2,C 6,C 4,H 5) -179.11 0.000172 -0.31 -179.41
6183 242. D(N 2,C 6,C 4,N 1) 0.36 -0.000086 0.12 0.48
6184 243. D(C 4,C 6,N 2,C 3) -1.36 -0.000113 0.42 -0.95
6185 244. D(H 7,C 6,C 4,N 1) -179.81 -0.000181 0.34 -179.48
6186 245. D(H 7,C 6,N 2,C 3) 178.79 -0.000027 0.23 179.02
6187 246. D(H 7,C 6,N 2,B 8) 5.85 0.000214 -0.76 5.09
6188 247. D(C 4,C 6,N 2,B 8) -174.30 0.000128 -0.57 -174.87
6189 248. D(N 14,B 8,N 2,C 3) 60.01 0.000034 0.06 60.06
6190 249. D(C 65,B 8,N 2,C 3) -55.32 0.000006 0.15 -55.18
6191 250. D(C 65,B 8,N 2,C 6) 116.99 -0.000345 1.25 118.24
6192 251. D(C 50,B 8,N 2,C 6) -7.11 -0.000366 1.33 -5.78
6193 252. D(N 14,B 8,N 2,C 6) -127.68 -0.000316 1.17 -126.52
6194 253. D(C 50,B 8,N 2,C 3) -179.42 -0.000015 0.22 -179.20
6195 254. D(C 12,C 9,N 1,C 4) -67.44 -0.000236 0.88 -66.56
6196 255. D(C 12,C 9,N 1,C 3) 111.45 -0.000131 0.80 112.25
6197 256. D(C 11,C 9,N 1,C 4) 52.38 -0.000233 0.96 53.34
6198 257. D(C 11,C 9,N 1,C 3) -128.73 -0.000128 0.88 -127.85
6199 258. D(C 10,C 9,N 1,C 4) 171.64 -0.000418 1.02 172.65
6200 259. D(C 10,C 9,N 1,C 3) -9.48 -0.000313 0.94 -8.54
6201 260. D(H 37,C 10,C 9,N 1) -175.74 0.000150 0.09 -175.66
6202 261. D(H 38,C 10,C 9,C 12) -53.81 -0.000052 0.22 -53.60
6203 262. D(H 37,C 10,C 9,C 11) -56.69 0.000003 0.13 -56.56
6204 263. D(H 37,C 10,C 9,C 12) 64.67 -0.000010 0.23 64.90
6205 264. D(H 38,C 10,C 9,C 11) -175.17 -0.000039 0.11 -175.06
6206 265. D(H 36,C 10,C 9,C 11) 61.87 -0.000246 0.28 62.15
6207 266. D(H 36,C 10,C 9,N 1) -57.18 -0.000100 0.24 -56.94
6208 267. D(H 36,C 10,C 9,C 12) -176.77 -0.000260 0.38 -176.38
6209 268. D(H 38,C 10,C 9,N 1) 65.77 0.000108 0.07 65.84
6210 269. D(H 41,C 11,C 9,C 12) -64.51 0.000012 -0.16 -64.67
6211 270. D(H 41,C 11,C 9,N 1) 177.63 0.000116 -0.20 177.43
6212 271. D(H 40,C 11,C 9,C 12) 54.82 0.000026 -0.17 54.65
6213 272. D(H 40,C 11,C 9,C 10) 175.68 -0.000052 -0.10 175.58
6214 273. D(H 40,C 11,C 9,N 1) -63.04 0.000130 -0.21 -63.25
6215 274. D(H 39,C 11,C 9,C 10) -62.70 -0.000056 -0.13 -62.83
6216 275. D(H 41,C 11,C 9,C 10) 56.36 -0.000066 -0.10 56.26
6217 276. D(H 39,C 11,C 9,C 12) 176.43 0.000022 -0.19 176.24
6218 277. D(H 39,C 11,C 9,N 1) 58.57 0.000126 -0.23 58.34
6219 278. D(H 33,C 12,C 9,C 11) 62.42 0.000011 -0.12 62.30
6220 279. D(H 33,C 12,C 9,C 10) -57.52 0.000228 -0.25 -57.77
6221 280. D(H 33,C 12,C 9,N 1) -179.49 -0.000164 -0.03 -179.52
6222 281. D(H 35,C 12,C 9,N 1) -59.99 -0.000222 0.01 -59.98
6223 282. D(H 35,C 12,C 9,C 10) 61.97 0.000170 -0.21 61.76
6224 283. D(H 35,C 12,C 9,C 11) -178.09 -0.000047 -0.08 -178.17
6225 284. D(H 34,C 12,C 9,C 11) -57.26 0.000061 -0.16 -57.42
6226 285. D(H 34,C 12,C 9,C 10) -177.20 0.000278 -0.29 -177.49
6227 286. D(H 34,C 12,C 9,N 1) 60.83 -0.000114 -0.07 60.76
6228 287. D(C 18,N 14,B 8,C 65) -116.98 0.000352 -1.27 -118.25
6229 288. D(C 18,N 14,B 8,C 50) 7.11 0.000377 -1.34 5.77
6230 289. D(C 18,N 14,B 8,N 2) 127.69 0.000321 -1.18 126.51
6231 290. D(C 15,N 14,B 8,C 65) 55.30 -0.000001 -0.15 55.15
6232 291. D(C 15,N 14,B 8,C 50) 179.39 0.000023 -0.23 179.16
6233 292. D(C 15,N 14,B 8,N 2) -60.03 -0.000033 -0.06 -60.09
6234 293. D(N 13,C 15,N 14,C 18) -1.77 -0.000273 0.78 -0.99
6235 294. D(N 13,C 15,N 14,B 8) -175.24 0.000035 -0.17 -175.41
6236 295. D(Mn 0,C 15,N 14,B 8) -5.40 0.000137 -0.17 -5.57
6237 296. D(N 14,C 15,N 13,C 20) -179.52 0.000421 -0.92 -180.45
6238 297. D(N 14,C 15,N 13,C 16) 1.51 0.000320 -0.84 0.67
6239 298. D(Mn 0,C 15,N 13,C 16) -162.20 0.000363 -0.83 -163.03
6240 299. D(N 14,C 15,Mn 0,C 68) 158.30 -0.000443 0.32 158.63
6241 300. D(N 14,C 15,Mn 0,C 65) -24.02 0.000109 0.02 -24.00
6242 301. D(N 14,C 15,Mn 0,C 43) -13.12 -0.000021 0.23 -12.89
6243 302. D(N 14,C 15,Mn 0,C 42) -114.59 0.000624 0.13 -114.46
6244 303. D(Mn 0,C 15,N 13,C 20) 16.77 0.000464 -0.91 15.86
6245 304. D(N 14,C 15,Mn 0,C 3) 55.19 -0.000256 0.30 55.49
6246 305. D(N 13,C 15,Mn 0,C 68) -38.46 -0.000365 0.30 -38.17
6247 306. D(N 13,C 15,Mn 0,C 65) 139.22 0.000187 -0.01 139.21
6248 307. D(Mn 0,C 15,N 14,C 18) 168.07 -0.000171 0.78 168.85
6249 308. D(N 13,C 15,Mn 0,C 43) 150.11 0.000057 0.20 150.32
6250 309. D(N 13,C 15,Mn 0,C 42) 48.65 0.000702 0.10 48.75
6251 310. D(N 13,C 15,Mn 0,C 3) -141.58 -0.000178 0.28 -141.30
6252 311. D(H 17,C 16,N 13,C 20) 0.63 -0.000131 0.30 0.93
6253 312. D(C 18,C 16,N 13,C 20) -179.85 -0.000352 0.68 -179.17
6254 313. D(C 18,C 16,N 13,C 15) -0.72 -0.000249 0.60 -0.12
6255 314. D(H 17,C 16,N 13,C 15) 179.75 -0.000028 0.23 179.98
6256 315. D(H 19,C 18,C 16,H 17) -0.75 -0.000075 0.09 -0.65
6257 316. D(H 19,C 18,C 16,N 13) 179.78 0.000175 -0.33 179.45
6258 317. D(H 19,C 18,N 14,B 8) -5.86 -0.000215 0.76 -5.10
6259 318. D(H 19,C 18,N 14,C 15) -178.77 0.000030 -0.23 -179.00
6260 319. D(N 14,C 18,C 16,N 13) -0.38 0.000075 -0.11 -0.48
6261 320. D(N 14,C 18,C 16,H 17) 179.10 -0.000175 0.31 179.41
6262 321. D(C 16,C 18,N 14,C 15) 1.37 0.000121 -0.43 0.94
6263 322. D(C 16,C 18,N 14,B 8) 174.28 -0.000124 0.56 174.84
6264 323. D(C 23,C 20,N 13,C 16) 67.42 0.000244 -0.91 66.52
6265 324. D(C 23,C 20,N 13,C 15) -111.47 0.000134 -0.82 -112.29
6266 325. D(C 22,C 20,N 13,C 16) -52.39 0.000241 -0.99 -53.38
6267 326. D(C 22,C 20,N 13,C 15) 128.71 0.000130 -0.90 127.81
6268 327. D(C 21,C 20,N 13,C 16) -171.65 0.000422 -1.04 -172.70
6269 328. D(C 21,C 20,N 13,C 15) 9.45 0.000312 -0.95 8.50
6270 329. D(H 32,C 21,C 20,C 23) -64.65 0.000014 -0.24 -64.89
6271 330. D(H 32,C 21,C 20,N 13) 175.77 -0.000148 -0.10 175.67
6272 331. D(H 31,C 21,C 20,C 23) 53.83 0.000054 -0.22 53.61
6273 332. D(H 31,C 21,C 20,C 22) 175.19 0.000040 -0.12 175.07
6274 333. D(H 31,C 21,C 20,N 13) -65.75 -0.000108 -0.08 -65.83
6275 334. D(H 30,C 21,C 20,C 23) 176.80 0.000261 -0.39 176.40
6276 335. D(H 32,C 21,C 20,C 22) 56.71 0.000001 -0.14 56.58
6277 336. D(H 30,C 21,C 20,C 22) -61.84 0.000248 -0.29 -62.13
6278 337. D(H 30,C 21,C 20,N 13) 57.21 0.000099 -0.25 56.96
6279 338. D(H 28,C 22,C 20,C 23) 64.57 -0.000013 0.15 64.71
6280 339. D(H 28,C 22,C 20,C 21) -56.29 0.000072 0.08 -56.21
6281 340. D(H 28,C 22,C 20,N 13) -177.58 -0.000118 0.18 -177.40
6282 341. D(H 27,C 22,C 20,C 23) -176.37 -0.000023 0.17 -176.20
6283 342. D(H 27,C 22,C 20,C 21) 62.77 0.000062 0.11 62.87
6284 343. D(H 29,C 22,C 20,N 13) 63.09 -0.000129 0.19 63.28
6285 344. D(H 27,C 22,C 20,N 13) -58.52 -0.000127 0.21 -58.31
6286 345. D(H 29,C 22,C 20,C 23) -54.76 -0.000025 0.15 -54.61
6287 346. D(H 29,C 22,C 20,C 21) -175.62 0.000060 0.08 -175.54
6288 347. D(H 26,C 23,C 20,C 22) 57.29 -0.000061 0.15 57.44
6289 348. D(H 26,C 23,C 20,C 21) 177.22 -0.000279 0.28 177.51
6290 349. D(H 26,C 23,C 20,N 13) -60.80 0.000119 0.06 -60.74
6291 350. D(H 25,C 23,C 20,C 22) 178.11 0.000048 0.07 178.18
6292 351. D(H 25,C 23,C 20,C 21) -61.95 -0.000170 0.20 -61.75
6293 352. D(H 25,C 23,C 20,N 13) 60.03 0.000228 -0.02 60.00
6294 353. D(H 24,C 23,C 20,C 22) -62.39 -0.000011 0.11 -62.28
6295 354. D(H 24,C 23,C 20,C 21) 57.55 -0.000229 0.24 57.79
6296 355. D(H 24,C 23,C 20,N 13) 179.52 0.000169 0.02 179.54
6297 356. D(C 50,C 48,C 47,C 55) 0.01 0.000002 -0.00 0.00
6298 357. D(C 50,C 48,C 47,H 46) -180.00 0.000002 -0.00 -180.00
6299 358. D(H 49,C 48,C 47,C 55) -180.00 -0.000000 0.00 -179.99
6300 359. D(H 49,C 48,C 47,H 46) 0.00 -0.000000 0.00 0.00
6301 360. D(C 51,C 50,C 48,H 49) 179.99 -0.000001 0.00 180.00
6302 361. D(B 8,C 50,C 48,H 49) -0.00 0.000002 -0.00 -0.01
6303 362. D(B 8,C 50,C 48,C 47) 180.00 -0.000000 0.00 180.00
6304 363. D(C 51,C 50,B 8,C 65) -179.96 0.000006 -0.04 -179.99
6305 364. D(C 51,C 50,B 8,N 14) 59.00 0.000037 0.03 59.03
6306 365. D(C 51,C 50,B 8,N 2) -58.91 -0.000026 -0.09 -59.00
6307 366. D(C 48,C 50,B 8,C 65) 0.04 0.000003 -0.03 0.01
6308 367. D(C 51,C 50,C 48,C 47) -0.01 -0.000003 0.01 -0.00
6309 368. D(C 48,C 50,B 8,N 14) -121.00 0.000034 0.03 -120.97
6310 369. D(C 48,C 50,B 8,N 2) 121.09 -0.000029 -0.09 121.00
6311 370. D(C 53,C 51,C 50,C 48) 0.00 0.000003 -0.01 -0.00
6312 371. D(C 53,C 51,C 50,B 8) -180.00 -0.000000 -0.00 -180.00
6313 372. D(H 52,C 51,C 50,C 48) -179.98 0.000003 -0.00 -179.98
6314 373. D(H 52,C 51,C 50,B 8) 0.02 0.000000 0.00 0.02
6315 374. D(C 55,C 53,C 51,H 52) 179.99 -0.000001 -0.00 179.99
6316 375. D(C 55,C 53,C 51,C 50) 0.00 -0.000001 0.00 0.01
6317 376. D(H 54,C 53,C 51,H 52) -0.01 -0.000001 -0.00 -0.01
6318 377. D(H 54,C 53,C 51,C 50) -180.00 -0.000000 0.00 -179.99
6319 378. D(H 56,C 55,C 53,H 54) -0.00 -0.000000 -0.00 -0.00
6320 379. D(H 56,C 55,C 53,C 51) -180.00 0.000000 -0.00 -180.00
6321 380. D(C 47,C 55,C 53,H 54) 179.99 -0.000001 0.00 179.99
6322 381. D(C 47,C 55,C 53,C 51) -0.01 -0.000001 0.00 -0.00
6323 382. D(H 56,C 55,C 47,C 48) 180.00 -0.000001 0.00 180.00
6324 383. D(H 56,C 55,C 47,H 46) -0.00 -0.000001 0.00 0.00
6325 384. D(C 53,C 55,C 47,C 48) 0.00 0.000001 -0.00 -0.00
6326 385. D(C 53,C 55,C 47,H 46) -180.00 0.000001 0.00 -180.00
6327 386. D(C 61,C 59,C 58,C 66) -0.10 -0.000028 0.03 -0.07
6328 387. D(C 61,C 59,C 58,H 57) 179.35 -0.000010 -0.08 179.27
6329 388. D(H 60,C 59,C 58,C 66) -179.81 -0.000017 0.12 -179.69
6330 389. D(H 60,C 59,C 58,H 57) -0.37 -0.000000 0.01 -0.35
6331 390. D(C 63,C 61,C 59,H 60) 179.81 0.000017 -0.12 179.69
6332 391. D(C 63,C 61,C 59,C 58) 0.10 0.000028 -0.03 0.07
6333 392. D(H 62,C 61,C 59,H 60) 0.37 0.000000 -0.01 0.35
6334 393. D(H 62,C 61,C 59,C 58) -179.35 0.000011 0.08 -179.27
6335 394. D(C 65,C 63,C 61,H 62) 179.73 0.000001 0.03 179.75
6336 395. D(C 65,C 63,C 61,C 59) 0.28 -0.000015 0.13 0.42
6337 396. D(H 64,C 63,C 61,H 62) -0.93 0.000123 -0.38 -1.31
6338 397. D(H 64,C 63,C 61,C 59) 179.62 0.000106 -0.28 179.35
6339 398. D(C 66,C 65,C 63,C 61) -0.63 0.000004 -0.23 -0.86
6340 399. D(B 8,C 65,C 63,H 64) -11.06 -0.000161 0.15 -10.91
6341 400. D(B 8,C 65,C 63,C 61) 168.28 -0.000039 -0.26 168.02
6342 401. D(Mn 0,C 65,C 63,C 61) -102.97 0.000305 -0.17 -103.14
6343 402. D(C 66,C 65,B 8,C 50) 84.20 -0.000030 -0.02 84.19
6344 403. D(C 66,C 65,B 8,N 14) -153.02 -0.000088 0.00 -153.01
6345 404. D(C 63,C 65,B 8,C 50) -84.19 0.000029 0.01 -84.19
6346 405. D(C 63,C 65,B 8,N 14) 38.58 -0.000029 0.03 38.61
6347 406. D(C 63,C 65,B 8,N 2) 153.02 0.000096 -0.02 153.00
6348 407. D(Mn 0,C 65,B 8,C 50) -179.99 -0.000008 0.00 -179.98
6349 408. D(Mn 0,C 65,B 8,N 14) -57.21 -0.000066 0.02 -57.19
6350 409. D(Mn 0,C 65,B 8,N 2) 57.23 0.000060 -0.02 57.20
6351 410. D(C 66,C 65,Mn 0,C 43) -12.50 0.000387 -0.12 -12.61
6352 411. D(C 66,C 65,Mn 0,C 42) -105.69 -0.000219 0.08 -105.62
6353 412. D(C 66,C 65,Mn 0,C 15) 165.43 0.000231 -0.12 165.31
6354 413. D(C 66,C 65,Mn 0,C 3) 76.36 -0.000067 0.08 76.44
6355 414. D(C 63,C 65,Mn 0,C 43) 105.71 0.000221 -0.07 105.64
6356 415. D(C 66,C 65,B 8,N 2) -38.58 0.000037 -0.04 -38.62
6357 416. D(C 63,C 65,Mn 0,C 42) 12.52 -0.000385 0.12 12.64
6358 417. D(C 63,C 65,Mn 0,C 15) -76.36 0.000064 -0.08 -76.44
6359 418. D(C 63,C 65,Mn 0,C 3) -165.43 -0.000233 0.13 -165.31
6360 419. D(Mn 0,C 65,C 63,H 64) 77.68 0.000183 0.24 77.93
6361 420. D(B 8,C 65,Mn 0,C 43) -133.39 0.000307 -0.10 -133.49
6362 421. D(B 8,C 65,Mn 0,C 42) 133.41 -0.000299 0.10 133.51
6363 422. D(B 8,C 65,Mn 0,C 15) 44.54 0.000150 -0.10 44.44
6364 423. D(C 66,C 65,C 63,H 64) -179.98 -0.000119 0.19 -179.79
6365 424. D(B 8,C 65,Mn 0,C 3) -44.54 -0.000147 0.11 -44.43
6366 425. D(H 67,C 66,C 65,C 63) 179.97 0.000118 -0.19 179.78
6367 426. D(H 67,C 66,C 65,B 8) 11.06 0.000160 -0.16 10.90
6368 427. D(H 67,C 66,C 65,Mn 0) -77.70 -0.000176 -0.25 -77.95
6369 428. D(C 58,C 66,C 65,C 63) 0.63 -0.000004 0.23 0.86
6370 429. D(C 58,C 66,C 65,B 8) -168.28 0.000038 0.26 -168.02
6371 430. D(C 58,C 66,C 65,Mn 0) 102.97 -0.000298 0.16 103.13
6372 431. D(H 67,C 66,C 58,C 59) -179.62 -0.000106 0.28 -179.34
6373 432. D(H 67,C 66,C 58,H 57) 0.93 -0.000123 0.39 1.32
6374 433. D(C 65,C 66,C 58,C 59) -0.28 0.000016 -0.13 -0.42
6375 434. D(C 65,C 66,C 58,H 57) -179.73 -0.000001 -0.03 -179.76
6376 435. D(O 69,C 68,C 65,C 66) -58.93 0.000052 -0.03 -58.96
6377 436. D(O 69,C 68,C 65,C 63) 59.00 -0.000040 -0.02 58.98
6378 437. D(O 69,C 68,C 65,B 8) -179.97 0.000009 -0.03 -179.99
6379 438. D(O 69,C 68,Mn 0,C 43) -46.69 -0.000257 0.09 -46.60
6380 439. D(O 69,C 68,Mn 0,C 42) 46.63 0.000247 -0.08 46.55
6381 440. D(O 69,C 68,Mn 0,C 15) 134.95 -0.000036 0.04 134.99
6382 441. D(O 69,C 68,Mn 0,C 3) -134.98 0.000030 -0.04 -135.02
6383 ----------------------------------------------------------------------------
6384
6385 *************************************************************
6386 * GEOMETRY OPTIMIZATION CYCLE 3 *
6387 *************************************************************
6388---------------------------------
6389CARTESIAN COORDINATES (ANGSTROEM)
6390---------------------------------
6391 Mn 1.204075 0.000381 0.719266
6392 N 0.658589 -2.686168 -1.185055
6393 N -0.924346 -1.255693 -0.783172
6394 C 0.412338 -1.461502 -0.605845
6395 C -0.526245 -3.218590 -1.693022
6396 H -0.562744 -4.172545 -2.188945
6397 C -1.511228 -2.323614 -1.432575
6398 H -2.564499 -2.360340 -1.652794
6399 B -1.628751 -0.000696 -0.162524
6400 C 1.922596 -3.491058 -1.322214
6401 C 3.141427 -2.695330 -0.882222
6402 C 2.093270 -3.868559 -2.805063
6403 C 1.773003 -4.748969 -0.450334
6404 N 0.657223 2.685977 -1.184923
6405 N -0.924862 1.254435 -0.783479
6406 C 0.411622 1.461142 -0.605734
6407 C -0.527812 3.217490 -1.693383
6408 H -0.564837 4.171353 -2.189442
6409 C -1.512279 2.321858 -1.433190
6410 H -2.565592 2.357880 -1.653491
6411 C 1.920610 3.491956 -1.321686
6412 C 3.140010 2.697842 -0.880245
6413 C 2.091948 3.868594 -2.804691
6414 C 1.769091 4.750327 -0.450782
6415 H 2.676290 5.358548 -0.519735
6416 H 1.615507 4.476740 0.597038
6417 H 0.923564 5.364382 -0.775050
6418 H 2.131907 2.970189 -3.428485
6419 H 3.031285 4.415911 -2.927798
6420 H 1.285661 4.509481 -3.170168
6421 H 3.232201 1.767369 -1.442588
6422 H 3.114667 2.477041 0.185175
6423 H 4.031952 3.301570 -1.073508
6424 H 2.680877 -5.356182 -0.519290
6425 H 0.928019 -5.364235 -0.773737
6426 H 1.619646 -4.474784 0.597358
6427 H 3.232012 -1.764999 -1.445076
6428 H 4.033953 -3.298056 -1.075880
6429 H 3.116577 -2.473995 0.183075
6430 H 2.132555 -2.970536 -3.429451
6431 H 1.287028 -4.509975 -3.169699
6432 H 3.032744 -4.415605 -2.928304
6433 C 1.549063 1.306272 1.909569
6434 C 1.549524 -1.305631 1.909522
6435 O 1.840771 2.132130 2.671616
6436 O 1.841338 -2.131745 2.671246
6437 H -6.287793 -0.000355 1.012913
6438 C -5.557822 -0.000602 0.207851
6439 C -4.191477 -0.000517 0.505940
6440 H -3.883999 -0.000227 1.548350
6441 C -3.211998 -0.000875 -0.499123
6442 C -3.671828 -0.001330 -1.832456
6443 H -2.949329 -0.001873 -2.645356
6444 C -5.031970 -0.001502 -2.145198
6445 H -5.350674 -0.001973 -3.184149
6446 C -5.983625 -0.001097 -1.121126
6447 H -7.043747 -0.001229 -1.358216
6448 H -1.267967 -2.150382 4.109291
6449 C -1.285962 -1.208930 3.568796
6450 C -1.278348 0.000043 4.268002
6451 H -1.260212 0.000237 5.353939
6452 C -1.286204 1.208800 3.568409
6453 H -1.268379 2.150400 4.108653
6454 C -1.303034 1.203415 2.174430
6455 H -1.319795 2.149619 1.642156
6456 C -1.321280 -0.000408 1.432067
6457 C -1.302756 -1.203970 2.174811
6458 H -1.319468 -2.150364 1.642852
6459 C 2.917467 0.000807 0.351545
6460 O 4.079124 0.001145 0.240995
6461
6462----------------------------
6463CARTESIAN COORDINATES (A.U.)
6464----------------------------
6465 NO LB ZA FRAG MASS X Y Z
6466 0 Mn 25.0000 0 54.940 2.275371 0.000719 1.359216
6467 1 N 7.0000 0 14.007 1.244554 -5.076121 -2.239429
6468 2 N 7.0000 0 14.007 -1.746761 -2.372916 -1.479981
6469 3 C 6.0000 0 12.011 0.779206 -2.761839 -1.144882
6470 4 C 6.0000 0 12.011 -0.994458 -6.082254 -3.199348
6471 5 H 1.0000 0 1.008 -1.063433 -7.884967 -4.136507
6472 6 C 6.0000 0 12.011 -2.855807 -4.390994 -2.707174
6473 7 H 1.0000 0 1.008 -4.846200 -4.460397 -3.123328
6474 8 B 5.0000 0 10.810 -3.077894 -0.001315 -0.307126
6475 9 C 6.0000 0 12.011 3.633180 -6.597144 -2.498622
6476 10 C 6.0000 0 12.011 5.936436 -5.093436 -1.667158
6477 11 C 6.0000 0 12.011 3.955708 -7.310516 -5.300801
6478 12 C 6.0000 0 12.011 3.350489 -8.974252 -0.851009
6479 13 N 7.0000 0 14.007 1.241972 5.075760 -2.239180
6480 14 N 7.0000 0 14.007 -1.747736 2.370539 -1.480560
6481 15 C 6.0000 0 12.011 0.777852 2.761158 -1.144672
6482 16 C 6.0000 0 12.011 -0.997421 6.080174 -3.200031
6483 17 H 1.0000 0 1.008 -1.067388 7.882714 -4.137446
6484 18 C 6.0000 0 12.011 -2.857794 4.387677 -2.708338
6485 19 H 1.0000 0 1.008 -4.848266 4.455747 -3.124645
6486 20 C 6.0000 0 12.011 3.629427 6.598841 -2.497625
6487 21 C 6.0000 0 12.011 5.933760 5.098183 -1.663421
6488 22 C 6.0000 0 12.011 3.953208 7.310583 -5.300097
6489 23 C 6.0000 0 12.011 3.343097 8.976818 -0.851855
6490 24 H 1.0000 0 1.008 5.057454 10.126188 -0.982157
6491 25 H 1.0000 0 1.008 3.052866 8.459813 1.128239
6492 26 H 1.0000 0 1.008 1.745283 10.137212 -1.464633
6493 27 H 1.0000 0 1.008 4.028720 5.612844 -6.478898
6494 28 H 1.0000 0 1.008 5.728299 8.344862 -5.532736
6495 29 H 1.0000 0 1.008 2.429546 8.521683 -5.990749
6496 30 H 1.0000 0 1.008 6.107976 3.339844 -2.726097
6497 31 H 1.0000 0 1.008 5.885867 4.680929 0.349929
6498 32 H 1.0000 0 1.008 7.619286 6.239062 -2.028636
6499 33 H 1.0000 0 1.008 5.066124 -10.121718 -0.981316
6500 34 H 1.0000 0 1.008 1.753702 -10.136935 -1.462151
6501 35 H 1.0000 0 1.008 3.060687 -8.456115 1.128843
6502 36 H 1.0000 0 1.008 6.107618 -3.335364 -2.730798
6503 37 H 1.0000 0 1.008 7.623066 -6.232423 -2.033119
6504 38 H 1.0000 0 1.008 5.889478 -4.675173 0.345962
6505 39 H 1.0000 0 1.008 4.029944 -5.613500 -6.480723
6506 40 H 1.0000 0 1.008 2.432131 -8.522618 -5.989863
6507 41 H 1.0000 0 1.008 5.731056 -8.344285 -5.533693
6508 42 C 6.0000 0 12.011 2.927305 2.468497 3.608562
6509 43 C 6.0000 0 12.011 2.928176 -2.467286 3.608474
6510 44 O 8.0000 0 15.999 3.478553 4.029142 5.048623
6511 45 O 8.0000 0 15.999 3.479625 -4.028415 5.047924
6512 46 H 1.0000 0 1.008 -11.882206 -0.000671 1.914128
6513 47 C 6.0000 0 12.011 -10.502762 -0.001138 0.392782
6514 48 C 6.0000 0 12.011 -7.920744 -0.000978 0.956089
6515 49 H 1.0000 0 1.008 -7.339694 -0.000429 2.925958
6516 50 C 6.0000 0 12.011 -6.069796 -0.001653 -0.943205
6517 51 C 6.0000 0 12.011 -6.938749 -0.002514 -3.462841
6518 52 H 1.0000 0 1.008 -5.573425 -0.003539 -4.998999
6519 53 C 6.0000 0 12.011 -9.509046 -0.002838 -4.053837
6520 54 H 1.0000 0 1.008 -10.111309 -0.003728 -6.017169
6521 55 C 6.0000 0 12.011 -11.307413 -0.002073 -2.118621
6522 56 H 1.0000 0 1.008 -13.310753 -0.002322 -2.566655
6523 57 H 1.0000 0 1.008 -2.396110 -4.063633 7.765434
6524 58 C 6.0000 0 12.011 -2.430116 -2.284548 6.744047
6525 59 C 6.0000 0 12.011 -2.415728 0.000081 8.065355
6526 60 H 1.0000 0 1.008 -2.381455 0.000449 10.117479
6527 61 C 6.0000 0 12.011 -2.430574 2.284300 6.743316
6528 62 H 1.0000 0 1.008 -2.396889 4.063668 7.764228
6529 63 C 6.0000 0 12.011 -2.462377 2.274126 4.109078
6530 64 H 1.0000 0 1.008 -2.494052 4.062192 3.103224
6531 65 C 6.0000 0 12.011 -2.496858 -0.000770 2.706214
6532 66 C 6.0000 0 12.011 -2.461853 -2.275174 4.109797
6533 67 H 1.0000 0 1.008 -2.493434 -4.063599 3.104539
6534 68 C 6.0000 0 12.011 5.513214 0.001525 0.664324
6535 69 O 8.0000 0 15.999 7.708428 0.002164 0.455415
6536
6537--------------------------------
6538INTERNAL COORDINATES (ANGSTROEM)
6539--------------------------------
6540 Mn 0 0 0 0.000000000000 0.00000000 0.00000000
6541 N 1 0 0 3.337893561854 0.00000000 0.00000000
6542 N 2 1 0 2.171048625682 58.88423352 0.00000000
6543 C 3 2 1 1.364011137321 37.82803569 7.08414632
6544 C 2 1 3 1.394753296108 130.83248184 350.20849646
6545 H 5 2 1 1.075779467518 122.35868292 188.37695471
6546 C 5 2 1 1.356100100997 107.16598643 8.47258227
6547 H 7 5 2 1.076673101577 130.44765199 180.52168466
6548 B 3 2 1 1.567293437685 158.21660154 356.44412669
6549 C 2 1 3 1.504783797623 110.19646491 178.91358295
6550 C 10 2 1 1.520632628267 111.53096333 345.17026348
6551 C 10 2 1 1.539635356849 108.18290340 225.85907722
6552 C 10 2 1 1.537820797465 107.70645608 105.95780541
6553 N 1 2 3 3.337275569157 107.18096854 298.59166032
6554 N 9 3 2 1.567290338675 106.41030671 67.63061050
6555 C 15 9 3 1.364004788655 120.64936320 299.90494894
6556 C 14 1 2 1.394757069683 130.83582416 71.17261952
6557 H 17 14 1 1.075778633677 122.35981489 171.63162223
6558 C 17 14 1 1.356108672471 107.16754083 351.53599245
6559 H 19 17 14 1.076706352729 130.45303986 179.45633838
6560 C 14 1 2 1.504810162778 110.19997799 242.46892093
6561 C 21 14 1 1.520666112899 111.54014278 14.78331313
6562 C 21 14 1 1.539647702291 108.17934603 134.09756347
6563 C 21 14 1 1.537832447423 107.70286107 253.99536921
6564 H 24 21 14 1.094393198133 109.71910764 179.53929395
6565 H 24 21 14 1.093785414825 110.59016025 60.00256875
6566 H 24 21 14 1.094133285808 111.56380384 299.25963887
6567 H 23 21 14 1.094462351412 110.62469864 301.68918771
6568 H 23 21 14 1.094105096513 109.04394124 182.60132822
6569 H 23 21 14 1.092889741660 112.54829681 63.27830950
6570 H 22 21 14 1.091104895653 111.31369064 56.96284618
6571 H 22 21 14 1.088353660403 111.80506234 294.16692517
6572 H 22 21 14 1.094256813241 108.31481758 175.67045117
6573 H 13 10 2 1.094394445480 109.72031640 180.48155380
6574 H 13 10 2 1.094137795235 111.56277181 60.75988631
6575 H 13 10 2 1.093780647483 110.58872521 300.01695058
6576 H 11 10 2 1.091113086061 111.31289733 303.05674323
6577 H 11 10 2 1.094250730849 108.32014778 184.34377356
6578 H 11 10 2 1.088331062825 111.79858095 65.84272588
6579 H 12 10 2 1.094462406809 110.62527390 58.34389052
6580 H 12 10 2 1.092886597322 112.54825709 296.75477540
6581 H 12 10 2 1.094102538013 109.04234450 177.43236252
6582 C 1 2 3 1.800330545682 172.90099045 119.56532680
6583 C 1 2 3 1.800475824669 79.90310909 118.70740564
6584 O 43 1 44 1.160969790788 176.47881676 72.58768934
6585 O 44 1 2 1.160966371897 176.48898454 107.03522030
6586 H 9 3 2 4.805030621478 122.18901313 214.88808609
6587 C 47 9 3 1.086729225711 33.64083182 288.90984046
6588 C 48 47 9 1.398483804619 119.89231750 0.00000000
6589 H 49 48 47 1.086812455229 118.74149789 0.00000000
6590 C 49 48 47 1.403400061018 121.95431112 179.99768493
6591 C 51 49 48 1.410398126096 116.71068656 0.00000000
6592 H 52 51 49 1.087570682568 119.34168792 180.01538689
6593 C 52 51 49 1.395634368286 121.97701871 0.00000000
6594 H 54 52 51 1.086734111951 120.00280667 180.00720605
6595 C 48 47 9 1.395524909662 120.03519034 179.99635056
6596 H 56 48 47 1.086310238411 120.37177863 0.00000000
6597 H 46 44 1 3.425798497340 92.93215894 156.88164104
6598 C 58 46 44 1.085720412034 78.54234399 343.32991169
6599 C 59 58 46 1.396625796736 120.08567689 249.27714547
6600 H 60 59 58 1.086089063734 120.05398706 359.64609037
6601 C 60 59 58 1.396633325507 119.89315720 179.27272916
6602 H 62 60 59 1.085722423905 120.08282914 180.72836181
6603 C 62 60 59 1.394090767911 119.84126767 0.06693914
6604 H 64 62 60 1.085771089020 119.14416165 179.34767471
6605 C 64 62 60 1.414435042533 121.88719585 0.41500184
6606 C 59 58 46 1.394094787912 120.07061131 68.61357553
6607 H 67 59 58 1.085781458215 119.14213627 1.32268198
6608 C 1 2 3 1.752407532799 92.30757742 205.45811718
6609 O 69 1 2 1.166905672189 173.32339650 233.63567161
6610
6611---------------------------
6612INTERNAL COORDINATES (A.U.)
6613---------------------------
6614 Mn 0 0 0 0.000000000000 0.00000000 0.00000000
6615 N 1 0 0 6.307704696082 0.00000000 0.00000000
6616 N 2 1 0 4.102687325964 58.88423352 0.00000000
6617 C 3 2 1 2.577607493155 37.82803569 7.08414632
6618 C 2 1 3 2.635701754029 130.83248184 350.20849646
6619 H 5 2 1 2.032928574105 122.35868292 188.37695471
6620 C 5 2 1 2.562657801068 107.16598643 8.47258227
6621 H 7 5 2 2.034617297739 130.44765199 180.52168466
6622 B 3 2 1 2.961755368716 158.21660154 356.44412669
6623 C 2 1 3 2.843629268270 110.19646491 178.91358295
6624 C 10 2 1 2.873579217729 111.53096333 345.17026348
6625 C 10 2 1 2.909489170547 108.18290340 225.85907722
6626 C 10 2 1 2.906060150257 107.70645608 105.95780541
6627 N 1 2 3 6.306536859132 107.18096854 298.59166032
6628 N 9 3 2 2.961749512437 106.41030671 67.63061050
6629 C 15 9 3 2.577595495916 120.64936320 299.90494894
6630 C 14 1 2 2.635708885052 130.83582416 71.17261952
6631 H 17 14 1 2.032926998373 122.35981489 171.63162223
6632 C 17 14 1 2.562673998805 107.16754083 351.53599245
6633 H 19 17 14 2.034680133312 130.45303986 179.45633838
6634 C 14 1 2 2.843679091192 110.19997799 242.46892093
6635 C 21 14 1 2.873642494514 111.54014278 14.78331313
6636 C 21 14 1 2.909512500052 108.17934603 134.09756347
6637 C 21 14 1 2.906082165487 107.70286107 253.99536921
6638 H 24 21 14 2.068103427297 109.71910764 179.53929395
6639 H 24 21 14 2.066954883297 110.59016025 60.00256875
6640 H 24 21 14 2.067612264185 111.56380384 299.25963887
6641 H 23 21 14 2.068234108057 110.62469864 301.68918771
6642 H 23 21 14 2.067558994137 109.04394124 182.60132822
6643 H 23 21 14 2.065262306309 112.54829681 63.27830950
6644 H 22 21 14 2.061889436165 111.31369064 56.96284618
6645 H 22 21 14 2.056690355012 111.80506234 294.16692517
6646 H 22 21 14 2.067845697203 108.31481758 175.67045117
6647 H 13 10 2 2.068105784442 109.72031640 180.48155380
6648 H 13 10 2 2.067620785766 111.56277181 60.75988631
6649 H 13 10 2 2.066945874326 110.58872521 300.01695058
6650 H 11 10 2 2.061904913793 111.31289733 303.05674323
6651 H 11 10 2 2.067834203147 108.32014778 184.34377356
6652 H 11 10 2 2.056647651779 111.79858095 65.84272588
6653 H 12 10 2 2.068234212740 110.62527390 58.34389052
6654 H 12 10 2 2.065256364371 112.54825709 296.75477540
6655 H 12 10 2 2.067554159272 109.04234450 177.43236252
6656 C 1 2 3 3.402131681871 172.90099045 119.56532680
6657 C 1 2 3 3.402406219371 79.90310909 118.70740564
6658 O 43 1 44 2.193914954346 176.47881676 72.58768934
6659 O 44 1 2 2.193908493577 176.48898454 107.03522030
6660 H 9 3 2 9.080191939699 122.18901313 214.88808609
6661 C 47 9 3 2.053620618322 33.64083182 288.90984046
6662 C 48 47 9 2.642751393454 119.89231750 0.00000000
6663 H 49 48 47 2.053777899317 118.74149789 0.00000000
6664 C 49 48 47 2.652041771652 121.95431112 179.99768493
6665 C 51 49 48 2.665266198118 116.71068656 0.00000000
6666 H 52 51 49 2.055210741334 119.34168792 180.01538689
6667 C 52 51 49 2.637366739149 121.97701871 0.00000000
6668 H 54 52 51 2.053629851978 120.00280667 180.00720605
6669 C 48 47 9 2.637159892327 120.03519034 179.99635056
6670 H 56 48 47 2.052828847071 120.37177863 0.00000000
6671 H 46 44 1 6.473820949972 92.93215894 156.88164104
6672 C 58 46 44 2.051714236752 78.54234399 343.32991169
6673 C 59 58 46 2.639240267400 120.08567689 249.27714547
6674 H 60 59 58 2.052410887504 120.05398706 359.64609037
6675 C 60 59 58 2.639254494716 119.89315720 179.27272916
6676 H 62 60 59 2.051718038638 120.08282914 180.72836181
6677 C 62 60 59 2.634449757180 119.84126767 0.06693914
6678 H 64 62 60 2.051810002378 119.14416165 179.34767471
6679 C 64 62 60 2.672894864609 121.88719585 0.41500184
6680 C 59 58 46 2.634457353881 120.07061131 68.61357553
6681 H 67 59 58 2.051829597317 119.14213627 1.32268198
6682 C 1 2 3 3.311570312010 92.30757742 205.45811718
6683 O 69 1 2 2.205132144556 173.32339650 233.63567161
6684
6685
6686
6687 ************************************************************
6688 * Program running with 16 parallel MPI-processes *
6689 * working on a common directory *
6690 ************************************************************
6691 One Electron integrals ... done
6692 Pre-screening matrix ... done
6693
6694
6695 ************************************************************
6696 * Program running with 16 parallel MPI-processes *
6697 * working on a common directory *
6698 ************************************************************
6699
6700Diagonalization of the overlap matrix:
6701Smallest eigenvalue ... 4.366e-06
6702Time for diagonalization ... 0.313 sec
6703Threshold for overlap eigenvalues ... 1.000e-08
6704Number of eigenvalues below threshold ... 0
6705Time for construction of square roots ... 0.278 sec
6706Total time needed ... 0.600 sec
6707
6708-------------------
6709DFT GRID GENERATION
6710-------------------
6711
6712General Integration Accuracy IntAcc ... 5.010
6713Radial Grid Type RadialGrid ... Gauss-Chebyshev
6714Angular Grid (max. acc.) AngularGrid ... Lebedev-434
6715Angular grid pruning method GridPruning ... 3 (G Style)
6716Weight generation scheme WeightScheme... Becke
6717Basis function cutoff BFCut ... 1.0000e-11
6718Integration weight cutoff WCut ... 1.0000e-14
6719Grids for H and He will be reduced by one unit
6720
6721# of grid points (after initial pruning) ... 625848 ( 0.0 sec)
6722# of grid points (after weights+screening) ... 521445 ( 1.6 sec)
6723nearest neighbour list constructed ... 0.0 sec
6724Grid point re-assignment to atoms done ... 0.1 sec
6725Grid point division into batches done ... 3.2 sec
6726Reduced shell lists constructed in 4.7 sec
6727
6728Total number of grid points ... 521445
6729Total number of batches ... 8182
6730Average number of points per batch ... 63
6731Average number of grid points per atom ... 7449
6732Average number of shells per batch ... 272.80 (49.60%)
6733Average number of basis functions per batch ... 680.00 (49.13%)
6734Average number of large shells per batch ... 176.48 (64.69%)
6735Average number of large basis fcns per batch ... 437.23 (64.30%)
6736Maximum spatial batch extension ... 6.80, 14.09, 14.17 au
6737Average spatial batch extension ... 0.06, 0.06, 0.06 au
6738
6739Time for grid setup = 6.365 sec
6740
6741
6742------------------------------------------------------------------------------
6743 CPCM SOLVATION MODEL
6744------------------------------------------------------------------------------
6745CPCM parameters:
6746 Epsilon ... 7.2500
6747 Refrac ... 1.4070
6748 Rsolv ... 1.3000
6749 Surface type ... GEPOL SES
6750 Epsilon function type ... CPCM
6751Solvent: ... THF
6752SMD-CDS solvent descriptors:
6753 Soln ... 1.4050
6754 Soln25 ... 1.4044
6755 Sola ... 0.0000
6756 Solb ... 0.4800
6757 Solg ... 39.4400
6758 Solc ... 0.0000
6759 Solh ... 0.0000
6760Radii:
6761 Radius for Mn used is 3.7228 Bohr (= 1.9700 Ang.)
6762 Radius for N used is 3.5716 Bohr (= 1.8900 Ang.)
6763 Radius for C used is 3.4960 Bohr (= 1.8500 Ang.)
6764 Radius for H used is 2.2677 Bohr (= 1.2000 Ang.)
6765 Radius for B used is 3.6283 Bohr (= 1.9200 Ang.)
6766 Radius for O used is 4.3350 Bohr (= 2.2940 Ang.)
6767Calculating surface ... done! ( 0.5s)
6768GEPOL surface points ... 2400
6769GEPOL Volume ... 4153.0868
6770GEPOL Surface-area ... 1708.1887
6771Calculating surface distance matrix ... done! ( 0.1s)
6772Performing Cholesky decomposition & store ... done! ( 0.3s)
6773Overall time for CPCM initialization ... 0.9s
6774--------------
6775SCF ITERATIONS
6776--------------
6777ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
6778 *** Starting incremental Fock matrix formation ***
6779 0 -2745.9903318411 0.000000000000 0.00353369 0.00003041 0.0112465 0.7000
6780 1 -2745.9911100688 -0.000778227688 0.00356149 0.00002697 0.0086123 0.7000
6781 ***Turning on DIIS***
6782 2 -2745.9917007146 -0.000590645750 0.00996302 0.00006764 0.0062096 0.0000
6783 3 -2745.9930947375 -0.001394022911 0.00451501 0.00001664 0.0007451 0.0000
6784 4 -2745.9929588885 0.000135848954 0.00118286 0.00000495 0.0098135 0.0000
6785 5 -2745.9930735268 -0.000114638305 0.00061463 0.00000321 0.0039272 0.0000
6786 6 -2745.9930979521 -0.000024425270 0.00067129 0.00000313 0.0011856 0.0000
6787 7 -2745.9931007436 -0.000002791503 0.00061652 0.00000327 0.0004635 0.0000
6788 8 -2745.9931005897 0.000000153895 0.00024534 0.00000105 0.0006470 0.0000
6789 9 -2745.9931009659 -0.000000376205 0.00043064 0.00000148 0.0002461 0.0000
6790 10 -2745.9931012186 -0.000000252673 0.00034126 0.00000132 0.0000301 0.0000
6791 11 -2745.9931010835 0.000000135142 0.00030246 0.00000120 0.0000282 0.0000
6792 12 -2745.9931011655 -0.000000082030 0.00029850 0.00000134 0.0000086 0.0000
6793 13 -2745.9931009259 0.000000239546 0.00042119 0.00000131 0.0000053 0.0000
6794 14 -2745.9931008677 0.000000058238 0.00011404 0.00000056 0.0000054 0.0000
6795 15 -2745.9931009557 -0.000000087998 0.00029566 0.00000141 0.0000016 0.0000
6796 16 -2745.9931009420 0.000000013696 0.00006043 0.00000019 0.0000011 0.0000
6797 ***DIIS convergence achieved***
6798
6799 *****************************************************
6800 * SUCCESS *
6801 * SCF CONVERGED AFTER 17 CYCLES *
6802 *****************************************************
6803
6804
6805SMD CDS free energy correction energy : -7.98200 Kcal/mol
6806Total Energy after SMD CDS correction = -2746.005820982 Eh
6807Total Energy : -2746.00582098 Eh -74722.61721 eV
6808 Last Energy change ... 8.5349e-08 Tolerance : 1.0000e-08
6809 Last MAX-Density change ... 5.2707e-05 Tolerance : 1.0000e-07
6810 **** THE GBW FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.gbw) ****
6811 **** DENSITY FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.scfp.tmp) ****
6812 **** ENERGY FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.en.tmp) ****
6813Total SCF time: 0 days 0 hours 3 min 47 sec
6814
6815
6816-------------------------------------------------------------------------------
6817 DFT DISPERSION CORRECTION
6818
6819 DFTD3 V3.1 Rev 1
6820 USING Becke-Johnson damping
6821-------------------------------------------------------------------------------
6822------------------------- ----------------
6823Dispersion correction -0.156901854
6824------------------------- ----------------
6825
6826
6827------------------------- --------------------
6828FINAL SINGLE POINT ENERGY -2746.162722836361
6829------------------------- --------------------
6830
6831
6832
6833 ************************************************************
6834 * Program running with 16 parallel MPI-processes *
6835 * working on a common directory *
6836 ************************************************************
6837------------------------------------------------------------------------------
6838 ORCA SCF GRADIENT CALCULATION
6839------------------------------------------------------------------------------
6840
6841Gradient of the Kohn-Sham DFT energy:
6842Kohn-Sham wavefunction type ... RKS
6843Hartree-Fock exchange scaling ... 0.000
6844Number of operators ... 1
6845Number of atoms ... 70
6846Basis set dimensions ... 1384
6847Integral neglect threshold ... 2.5e-11
6848Integral primitive cutoff ... 2.5e-12
6849
6850Nuclear repulsion gradient ... done
6851One Electron Gradient ... done
6852Pre-screening matrix ... done
6853RI-J gradient ... done
6854Exchange-correlation gradient ... done
6855Dispersion correction ... done
6856
6857------------------
6858CARTESIAN GRADIENT
6859------------------
6860
6861 1 Mn : 0.008230061 0.000072218 0.004369890
6862 2 N : -0.000146614 0.000051493 0.001289750
6863 3 N : 0.000796317 0.000793821 0.000056064
6864 4 C : -0.000464348 -0.001132057 -0.002379456
6865 5 C : -0.000674475 -0.001306635 -0.001107729
6866 6 H : -0.000048568 0.000819599 0.000389685
6867 7 C : -0.002189937 -0.000115190 0.000059732
6868 8 H : 0.000729963 -0.000033281 -0.000018799
6869 9 B : -0.000729709 -0.000003314 0.000793952
6870 10 C : 0.000241519 -0.000128638 0.000109146
6871 11 C : 0.000132837 0.000644316 0.000671523
6872 12 C : -0.000022696 -0.000070705 -0.000532538
6873 13 C : -0.000062641 -0.000337115 0.000537041
6874 14 N : -0.000145793 -0.000052767 0.001290199
6875 15 N : 0.000794282 -0.000780626 0.000047443
6876 16 C : -0.000483637 0.001074112 -0.002349009
6877 17 C : -0.000671682 0.001314104 -0.001103680
6878 18 H : -0.000053541 -0.000822135 0.000390959
6879 19 C : -0.002183601 0.000098248 0.000074194
6880 20 H : 0.000726065 0.000029851 -0.000031581
6881 21 C : 0.000234603 0.000134936 0.000104495
6882 22 C : 0.000135058 -0.000647486 0.000670332
6883 23 C : -0.000026961 0.000068550 -0.000532685
6884 24 C : -0.000064994 0.000339581 0.000537429
6885 25 H : -0.000284803 0.000052867 0.000187693
6886 26 H : 0.000064729 0.000421253 -0.000358251
6887 27 H : 0.000245831 0.000058901 0.000244051
6888 28 H : 0.000047404 0.000387339 -0.000127193
6889 29 H : -0.000254262 -0.000094887 -0.000225440
6890 30 H : 0.000447300 -0.000161338 -0.000199841
6891 31 H : 0.000229251 -0.000142739 0.000339145
6892 32 H : 0.000273201 0.000027246 -0.000588038
6893 33 H : -0.000040940 -0.000277778 0.000143091
6894 34 H : -0.000282746 -0.000052257 0.000189692
6895 35 H : 0.000247434 -0.000060894 0.000242667
6896 36 H : 0.000064473 -0.000422150 -0.000357631
6897 37 H : 0.000225364 0.000136132 0.000333586
6898 38 H : -0.000043625 0.000276273 0.000141175
6899 39 H : 0.000269319 -0.000029415 -0.000600091
6900 40 H : 0.000048573 -0.000387234 -0.000126004
6901 41 H : 0.000440324 0.000165175 -0.000198885
6902 42 H : -0.000256486 0.000093368 -0.000222861
6903 43 C : 0.000038418 0.000066506 0.000334188
6904 44 C : 0.000043515 -0.000068261 0.000363366
6905 45 O : -0.001153563 -0.001104979 -0.001532979
6906 46 O : -0.001159592 0.001094569 -0.001543647
6907 47 H : 0.000327476 -0.000001377 -0.000329056
6908 48 C : -0.000498791 0.000000946 0.000774632
6909 49 C : 0.000346059 0.000002605 0.000820185
6910 50 H : -0.000226625 -0.000002243 -0.000694587
6911 51 C : 0.000444833 0.000004440 0.000442434
6912 52 C : 0.000416325 0.000010556 -0.001161056
6913 53 H : -0.000359003 0.000001889 0.000675103
6914 54 C : -0.000121372 -0.000000075 -0.001004275
6915 55 H : 0.000119221 -0.000001462 0.000448354
6916 56 C : -0.000880597 0.000000010 -0.000172879
6917 57 H : 0.000413061 -0.000000553 0.000111484
6918 58 H : -0.000014445 0.000483230 -0.000280059
6919 59 C : 0.000139407 -0.000852317 0.000232701
6920 60 C : -0.000102029 -0.000009130 0.000877018
6921 61 H : 0.000055571 0.000001718 -0.000474008
6922 62 C : 0.000142119 0.000860103 0.000215670
6923 63 H : -0.000014729 -0.000483923 -0.000275260
6924 64 C : 0.000302871 0.001243580 -0.000437023
6925 65 H : -0.000038115 -0.000921325 0.000560376
6926 66 C : -0.001102696 -0.000004223 -0.000542712
6927 67 C : 0.000312683 -0.001234194 -0.000451807
6928 68 H : -0.000038874 0.000916524 0.000565447
6929 69 C : -0.001754596 -0.000006506 0.000952720
6930 70 O : -0.001659163 0.000001725 -0.000803174
6931
6932Difference to translation invariance:
6933 : -0.0005307813 -0.0000014242 -0.0001756233
6934
6935Norm of the cartesian gradient ... 0.0130128703
6936RMS gradient ... 0.0008979734
6937MAX gradient ... 0.0082300612
6938
6939-------
6940TIMINGS
6941-------
6942
6943Total SCF gradient time ... 61.036 sec
6944
6945One electron gradient .... 2.419 sec ( 4.0%)
6946Prescreening matrices .... 0.722 sec ( 1.2%)
6947RI-J Coulomb gradient .... 10.634 sec ( 17.4%)
6948XC gradient .... 26.534 sec ( 43.5%)
6949CPCM gradient .... 20.074 sec ( 32.9%)
6950 A-Matrix (El+Nuc) .... 0.224 sec ( 0.4%)
6951 Potential .... 19.850 sec ( 32.5%)
6952------------------------------------------------------------------------------
6953 ORCA GEOMETRY RELAXATION STEP
6954------------------------------------------------------------------------------
6955
6956Reading the OPT-File .... done
6957Getting information on internals .... done
6958Copying old internal coords+grads .... done
6959Making the new internal coordinates .... (new redundants).... done
6960Validating the new internal coordinates .... (new redundants).... done
6961Calculating the B-matrix .... done
6962Calculating the G,G- and P matrices .... done
6963Transforming gradient to internals .... done
6964Projecting the internal gradient .... done
6965Number of atoms .... 70
6966Number of internal coordinates .... 441
6967Current Energy .... -2746.162722836 Eh
6968Current gradient norm .... 0.013012870 Eh/bohr
6969Maximum allowed component of the step .... 0.300
6970Current trust radius .... 0.300
6971Updating the Hessian (BFGS) .... done
6972Forming the augmented Hessian .... done
6973Diagonalizing the augmented Hessian .... done
6974Last element of RFO vector .... 0.996981220
6975Lowest eigenvalues of augmented Hessian:
6976 -0.000267102 0.006699897 0.008297085 0.008836604 0.009355960
6977Length of the computed step .... 0.077878165
6978The final length of the internal step .... 0.077878165
6979Converting the step to cartesian space:
6980 Initial RMS(Int)= 0.0037084841
6981Transforming coordinates:
6982 Iter 0: RMS(Cart)= 0.0166528249 RMS(Int)= 0.4231394720
6983 Iter 1: RMS(Cart)= 0.0001031547 RMS(Int)= 0.0000271117
6984 Iter 2: RMS(Cart)= 0.0000207623 RMS(Int)= 0.0000084266
6985 Iter 3: RMS(Cart)= 0.0000103959 RMS(Int)= 0.0000041967
6986 Iter 4: RMS(Cart)= 0.0000051785 RMS(Int)= 0.0000020908
6987 Iter 5: RMS(Cart)= 0.0000025799 RMS(Int)= 0.0000010416
6988 Iter 6: RMS(Cart)= 0.0000012853 RMS(Int)= 0.0000005189
6989 Iter 7: RMS(Cart)= 0.0000006403 RMS(Int)= 0.0000002585
6990 Iter 8: RMS(Cart)= 0.0000003190 RMS(Int)= 0.0000001288
6991 Iter 9: RMS(Cart)= 0.0000001589 RMS(Int)= 0.0000000642
6992 Iter 10: RMS(Cart)= 0.0000000792 RMS(Int)= 0.0000000320
6993done
6994Storing new coordinates .... done
6995
6996 .--------------------.
6997 ----------------------|Geometry convergence|-------------------------
6998 Item value Tolerance Converged
6999 ---------------------------------------------------------------------
7000 Energy change -0.0003127742 0.0000010000 NO
7001 RMS gradient 0.0004893449 0.0000300000 NO
7002 MAX gradient 0.0033586792 0.0001000000 NO
7003 RMS step 0.0037084841 0.0006000000 NO
7004 MAX step 0.0164486080 0.0010000000 NO
7005 ........................................................
7006 Max(Bonds) 0.0083 Max(Angles) 0.24
7007 Max(Dihed) 0.94 Max(Improp) 0.00
7008 ---------------------------------------------------------------------
7009
7010The optimization has not yet converged - more geometry cycles are needed
7011
7012
7013 ---------------------------------------------------------------------------
7014 Redundant Internal Coordinates
7015 (Angstroem and degrees)
7016
7017 Definition Value dE/dq Step New-Value
7018 ----------------------------------------------------------------------------
7019 1. B(C 3,Mn 0) 2.1260 0.001650 -0.0053 2.1207
7020 2. B(C 3,N 2) 1.3640 0.000072 0.0000 1.3640
7021 3. B(C 3,N 1) 1.3769 -0.000529 0.0008 1.3777
7022 4. B(C 4,N 1) 1.3948 0.001405 -0.0000 1.3947
7023 5. B(H 5,C 4) 1.0758 -0.000906 0.0008 1.0766
7024 6. B(C 6,C 4) 1.3561 0.001011 -0.0005 1.3556
7025 7. B(C 6,N 2) 1.3808 0.000940 0.0001 1.3809
7026 8. B(H 7,C 6) 1.0767 -0.000718 0.0005 1.0772
7027 9. B(B 8,N 2) 1.5673 0.000424 -0.0016 1.5656
7028 10. B(C 9,N 1) 1.5048 0.001008 -0.0009 1.5039
7029 11. B(C 10,C 9) 1.5206 0.001198 -0.0004 1.5202
7030 12. B(C 11,C 9) 1.5396 0.001097 0.0001 1.5397
7031 13. B(C 12,C 9) 1.5378 0.001071 0.0001 1.5379
7032 14. B(N 14,B 8) 1.5673 0.000406 -0.0016 1.5657
7033 15. B(C 15,Mn 0) 2.1254 0.001591 -0.0051 2.1203
7034 16. B(C 15,N 14) 1.3640 0.000055 0.0000 1.3641
7035 17. B(C 15,N 13) 1.3770 -0.000543 0.0007 1.3777
7036 18. B(C 16,N 13) 1.3948 0.001407 -0.0000 1.3947
7037 19. B(H 17,C 16) 1.0758 -0.000909 0.0008 1.0766
7038 20. B(C 18,C 16) 1.3561 0.001018 -0.0005 1.3556
7039 21. B(C 18,N 14) 1.3808 0.000926 0.0001 1.3809
7040 22. B(H 19,C 18) 1.0767 -0.000712 0.0005 1.0772
7041 23. B(C 20,N 13) 1.5048 0.001007 -0.0009 1.5039
7042 24. B(C 21,C 20) 1.5207 0.001220 -0.0004 1.5203
7043 25. B(C 22,C 20) 1.5396 0.001103 0.0001 1.5397
7044 26. B(C 23,C 20) 1.5378 0.001072 0.0001 1.5379
7045 27. B(H 24,C 23) 1.0944 -0.000212 0.0001 1.0945
7046 28. B(H 25,C 23) 1.0938 -0.000454 0.0003 1.0941
7047 29. B(H 26,C 23) 1.0941 -0.000237 0.0001 1.0943
7048 30. B(H 27,C 22) 1.0945 -0.000246 0.0001 1.0946
7049 31. B(H 28,C 22) 1.0941 -0.000232 0.0001 1.0942
7050 32. B(H 29,C 22) 1.0929 -0.000367 0.0002 1.0931
7051 33. B(H 30,C 21) 1.0911 -0.000036 -0.0000 1.0911
7052 34. B(H 31,C 21) 1.0884 -0.000581 0.0004 1.0888
7053 35. B(H 32,C 21) 1.0943 -0.000206 0.0001 1.0943
7054 36. B(H 33,C 12) 1.0944 -0.000211 0.0001 1.0945
7055 37. B(H 34,C 12) 1.0941 -0.000236 0.0001 1.0943
7056 38. B(H 35,C 12) 1.0938 -0.000454 0.0003 1.0941
7057 39. B(H 36,C 10) 1.0911 -0.000040 -0.0000 1.0911
7058 40. B(H 37,C 10) 1.0943 -0.000207 0.0001 1.0943
7059 41. B(H 38,C 10) 1.0883 -0.000593 0.0004 1.0887
7060 42. B(H 39,C 11) 1.0945 -0.000247 0.0001 1.0946
7061 43. B(H 40,C 11) 1.0929 -0.000365 0.0002 1.0931
7062 44. B(H 41,C 11) 1.0941 -0.000233 0.0001 1.0942
7063 45. B(C 42,Mn 0) 1.8003 -0.001750 0.0010 1.8013
7064 46. B(C 43,Mn 0) 1.8005 -0.001729 0.0010 1.8014
7065 47. B(O 44,C 42) 1.1610 -0.002078 0.0001 1.1611
7066 48. B(O 45,C 43) 1.1610 -0.002079 0.0001 1.1611
7067 49. B(C 47,H 46) 1.0867 -0.000472 0.0004 1.0871
7068 50. B(C 48,C 47) 1.3985 0.000323 0.0001 1.3986
7069 51. B(H 49,C 48) 1.0868 -0.000731 0.0005 1.0873
7070 52. B(C 50,C 48) 1.4034 0.000154 0.0000 1.4034
7071 53. B(C 50,B 8) 1.6186 -0.000044 0.0011 1.6197
7072 54. B(C 51,C 50) 1.4104 0.000639 -0.0003 1.4101
7073 55. B(H 52,C 51) 1.0876 -0.000735 0.0005 1.0880
7074 56. B(C 53,C 51) 1.3956 0.000296 0.0002 1.3958
7075 57. B(H 54,C 53) 1.0867 -0.000463 0.0004 1.0871
7076 58. B(C 55,C 53) 1.3980 0.000528 -0.0001 1.3979
7077 59. B(C 55,C 47) 1.3955 0.000541 -0.0000 1.3955
7078 60. B(H 56,C 55) 1.0863 -0.000435 0.0003 1.0866
7079 61. B(C 58,H 57) 1.0857 -0.000558 0.0004 1.0861
7080 62. B(C 59,C 58) 1.3966 0.000406 -0.0001 1.3965
7081 63. B(H 60,C 59) 1.0861 -0.000472 0.0004 1.0864
7082 64. B(C 61,C 59) 1.3966 0.000415 -0.0001 1.3965
7083 65. B(H 62,C 61) 1.0857 -0.000556 0.0004 1.0861
7084 66. B(C 63,C 61) 1.3941 0.000148 0.0002 1.3942
7085 67. B(H 64,C 63) 1.0858 -0.001078 0.0008 1.0865
7086 68. B(C 65,C 63) 1.4144 0.000435 0.0000 1.4145
7087 69. B(C 65,B 8) 1.6240 0.000121 0.0009 1.6248
7088 70. B(C 65,Mn 0) 2.6240 0.000509 -0.0083 2.6158
7089 71. B(C 66,C 65) 1.4144 0.000431 0.0000 1.4145
7090 72. B(C 66,C 58) 1.3941 0.000156 0.0001 1.3942
7091 73. B(H 67,C 66) 1.0858 -0.001076 0.0008 1.0866
7092 74. B(C 68,Mn 0) 1.7524 -0.003359 0.0017 1.7541
7093 75. B(O 69,C 68) 1.1669 -0.001569 0.0001 1.1670
7094 76. A(C 3,Mn 0,C 42) 169.18 -0.000940 0.18 169.36
7095 77. A(C 15,Mn 0,C 65) 79.09 -0.000300 0.17 79.26
7096 78. A(C 3,Mn 0,C 68) 103.50 -0.000284 0.07 103.57
7097 79. A(C 42,Mn 0,C 43) 93.00 0.000466 -0.16 92.84
7098 80. A(C 43,Mn 0,C 68) 87.21 0.001201 -0.24 86.97
7099 81. A(C 3,Mn 0,C 15) 86.86 -0.000045 -0.06 86.79
7100 82. A(C 15,Mn 0,C 42) 89.15 -0.000372 0.14 89.29
7101 83. A(C 42,Mn 0,C 68) 87.20 0.001196 -0.24 86.96
7102 84. A(C 3,Mn 0,C 65) 79.09 -0.000293 0.17 79.26
7103 85. A(C 42,Mn 0,C 65) 90.29 -0.000627 0.01 90.30
7104 86. A(C 3,Mn 0,C 43) 89.12 -0.000377 0.14 89.27
7105 87. A(C 43,Mn 0,C 65) 90.28 -0.000631 0.01 90.29
7106 88. A(C 15,Mn 0,C 43) 169.17 -0.000952 0.18 169.35
7107 89. A(C 15,Mn 0,C 68) 103.51 -0.000277 0.06 103.57
7108 90. A(C 3,N 1,C 4) 109.93 -0.000154 0.02 109.94
7109 91. A(C 3,N 1,C 9) 131.63 -0.001764 0.19 131.82
7110 92. A(C 4,N 1,C 9) 118.44 0.001920 -0.22 118.22
7111 93. A(C 3,N 2,B 8) 120.65 0.000135 -0.13 120.52
7112 94. A(C 6,N 2,B 8) 127.92 -0.000115 0.13 128.05
7113 95. A(C 3,N 2,C 6) 111.16 -0.000029 0.06 111.22
7114 96. A(N 1,C 3,N 2) 104.76 0.000620 -0.08 104.68
7115 97. A(Mn 0,C 3,N 1) 143.82 -0.000631 0.18 144.00
7116 98. A(Mn 0,C 3,N 2) 110.01 -0.000024 0.01 110.02
7117 99. A(N 1,C 4,C 6) 107.17 -0.000144 0.02 107.18
7118 100. A(H 5,C 4,C 6) 130.48 -0.000003 -0.03 130.45
7119 101. A(N 1,C 4,H 5) 122.36 0.000147 0.01 122.37
7120 102. A(N 2,C 6,C 4) 106.98 -0.000291 -0.02 106.96
7121 103. A(N 2,C 6,H 7) 122.57 0.000275 -0.01 122.56
7122 104. A(C 4,C 6,H 7) 130.45 0.000016 0.03 130.48
7123 105. A(C 50,B 8,C 65) 112.92 0.000368 -0.12 112.79
7124 106. A(N 14,B 8,C 50) 110.92 -0.000161 0.09 111.00
7125 107. A(N 2,B 8,C 65) 107.69 -0.000140 -0.04 107.65
7126 108. A(N 14,B 8,C 65) 107.69 -0.000142 -0.04 107.65
7127 109. A(N 2,B 8,N 14) 106.41 0.000220 0.03 106.45
7128 110. A(N 2,B 8,C 50) 110.93 -0.000151 0.08 111.01
7129 111. A(N 1,C 9,C 10) 111.53 -0.000501 0.13 111.67
7130 112. A(C 11,C 9,C 12) 110.87 -0.000149 -0.02 110.86
7131 113. A(N 1,C 9,C 12) 107.71 0.000237 -0.08 107.62
7132 114. A(N 1,C 9,C 11) 108.18 0.000198 -0.05 108.13
7133 115. A(C 10,C 9,C 12) 110.00 0.000046 0.01 110.00
7134 116. A(C 10,C 9,C 11) 108.55 0.000163 0.01 108.56
7135 117. A(H 36,C 10,H 37) 108.10 -0.000263 0.10 108.20
7136 118. A(H 37,C 10,H 38) 107.69 -0.000273 0.12 107.81
7137 119. A(C 9,C 10,H 38) 111.80 0.000211 -0.13 111.67
7138 120. A(C 9,C 10,H 37) 108.32 0.000214 -0.06 108.26
7139 121. A(C 9,C 10,H 36) 111.31 0.000474 -0.11 111.20
7140 122. A(H 36,C 10,H 38) 109.48 -0.000397 0.09 109.57
7141 123. A(H 39,C 11,H 40) 108.52 -0.000350 0.08 108.61
7142 124. A(H 40,C 11,H 41) 107.60 -0.000326 0.10 107.70
7143 125. A(H 39,C 11,H 41) 108.37 -0.000293 0.12 108.49
7144 126. A(C 9,C 11,H 41) 109.04 0.000190 -0.07 108.97
7145 127. A(C 9,C 11,H 40) 112.55 0.000401 -0.10 112.45
7146 128. A(C 9,C 11,H 39) 110.63 0.000334 -0.11 110.51
7147 129. A(C 9,C 12,H 33) 109.72 0.000247 -0.06 109.66
7148 130. A(H 33,C 12,H 35) 108.41 -0.000310 0.11 108.51
7149 131. A(H 34,C 12,H 35) 108.41 -0.000296 0.07 108.48
7150 132. A(C 9,C 12,H 35) 110.59 0.000342 -0.11 110.48
7151 133. A(H 33,C 12,H 34) 108.06 -0.000279 0.10 108.16
7152 134. A(C 9,C 12,H 34) 111.56 0.000260 -0.10 111.47
7153 135. A(C 15,N 13,C 16) 109.92 -0.000154 0.02 109.94
7154 136. A(C 16,N 13,C 20) 118.43 0.001949 -0.22 118.21
7155 137. A(C 15,N 13,C 20) 131.64 -0.001794 0.19 131.83
7156 138. A(C 15,N 14,C 18) 111.16 -0.000024 0.06 111.22
7157 139. A(B 8,N 14,C 18) 127.91 -0.000107 0.13 128.04
7158 140. A(B 8,N 14,C 15) 120.65 0.000122 -0.12 120.52
7159 141. A(N 13,C 15,N 14) 104.76 0.000623 -0.08 104.68
7160 142. A(Mn 0,C 15,N 13) 143.81 -0.000662 0.19 144.00
7161 143. A(Mn 0,C 15,N 14) 110.02 0.000003 0.00 110.02
7162 144. A(N 13,C 16,H 17) 122.36 0.000156 0.01 122.37
7163 145. A(H 17,C 16,C 18) 130.47 -0.000005 -0.03 130.44
7164 146. A(N 13,C 16,C 18) 107.17 -0.000151 0.02 107.19
7165 147. A(C 16,C 18,H 19) 130.45 0.000015 0.03 130.48
7166 148. A(N 14,C 18,H 19) 122.57 0.000277 -0.01 122.56
7167 149. A(N 14,C 18,C 16) 106.98 -0.000292 -0.02 106.96
7168 150. A(C 22,C 20,C 23) 110.87 -0.000150 -0.02 110.85
7169 151. A(C 21,C 20,C 23) 109.99 0.000046 0.01 110.00
7170 152. A(N 13,C 20,C 23) 107.70 0.000237 -0.08 107.62
7171 153. A(C 21,C 20,C 22) 108.55 0.000167 0.01 108.56
7172 154. A(N 13,C 20,C 22) 108.18 0.000202 -0.06 108.12
7173 155. A(N 13,C 20,C 21) 111.54 -0.000507 0.14 111.68
7174 156. A(H 31,C 21,H 32) 107.69 -0.000277 0.13 107.81
7175 157. A(H 30,C 21,H 32) 108.10 -0.000266 0.10 108.19
7176 158. A(C 20,C 21,H 32) 108.31 0.000217 -0.06 108.26
7177 159. A(H 30,C 21,H 31) 109.48 -0.000404 0.10 109.58
7178 160. A(C 20,C 21,H 31) 111.81 0.000212 -0.13 111.68
7179 161. A(C 20,C 21,H 30) 111.31 0.000484 -0.12 111.20
7180 162. A(H 28,C 22,H 29) 107.60 -0.000331 0.10 107.70
7181 163. A(H 27,C 22,H 29) 108.52 -0.000351 0.08 108.61
7182 164. A(C 20,C 22,H 29) 112.55 0.000406 -0.10 112.45
7183 165. A(H 27,C 22,H 28) 108.37 -0.000295 0.12 108.49
7184 166. A(C 20,C 22,H 28) 109.04 0.000191 -0.07 108.97
7185 167. A(C 20,C 22,H 27) 110.62 0.000334 -0.11 110.51
7186 168. A(H 25,C 23,H 26) 108.41 -0.000295 0.07 108.48
7187 169. A(H 24,C 23,H 26) 108.06 -0.000278 0.10 108.16
7188 170. A(C 20,C 23,H 26) 111.56 0.000258 -0.10 111.47
7189 171. A(H 24,C 23,H 25) 108.41 -0.000309 0.11 108.51
7190 172. A(C 20,C 23,H 25) 110.59 0.000341 -0.11 110.48
7191 173. A(C 20,C 23,H 24) 109.72 0.000248 -0.06 109.66
7192 174. L(Mn 0,C 42,O 44,C 65, 2) 178.69 0.000435 -0.06 178.63
7193 175. L(Mn 0,C 42,O 44,C 65, 1) 183.36 -0.001215 0.16 183.52
7194 176. L(Mn 0,C 43,O 45,C 65, 2) 181.29 -0.000449 0.06 181.35
7195 177. L(Mn 0,C 43,O 45,C 65, 1) 183.35 -0.001221 0.16 183.52
7196 178. A(C 48,C 47,C 55) 120.07 0.000025 -0.00 120.07
7197 179. A(H 46,C 47,C 55) 120.04 0.000011 0.00 120.04
7198 180. A(H 46,C 47,C 48) 119.89 -0.000035 0.00 119.90
7199 181. A(H 49,C 48,C 50) 119.30 0.000013 -0.00 119.30
7200 182. A(C 47,C 48,C 50) 121.95 0.000004 -0.01 121.94
7201 183. A(C 47,C 48,H 49) 118.74 -0.000018 0.02 118.76
7202 184. A(C 48,C 50,C 51) 116.71 0.000016 0.04 116.75
7203 185. A(B 8,C 50,C 51) 121.03 -0.000315 0.11 121.14
7204 186. A(B 8,C 50,C 48) 122.26 0.000299 -0.15 122.11
7205 187. A(H 52,C 51,C 53) 118.68 0.000155 -0.05 118.63
7206 188. A(C 50,C 51,C 53) 121.98 0.000075 -0.05 121.93
7207 189. A(C 50,C 51,H 52) 119.34 -0.000230 0.10 119.44
7208 190. A(H 54,C 53,C 55) 120.05 0.000065 -0.01 120.03
7209 191. A(C 51,C 53,C 55) 119.95 -0.000142 0.03 119.98
7210 192. A(C 51,C 53,H 54) 120.00 0.000077 -0.02 119.98
7211 193. A(C 53,C 55,H 56) 120.29 -0.000000 0.00 120.30
7212 194. A(C 47,C 55,H 56) 120.37 -0.000022 0.01 120.38
7213 195. A(C 47,C 55,C 53) 119.33 0.000022 -0.01 119.33
7214 196. A(H 57,C 58,C 59) 120.09 0.000001 0.00 120.09
7215 197. A(C 59,C 58,C 66) 119.84 -0.000001 0.01 119.85
7216 198. A(H 57,C 58,C 66) 120.07 -0.000001 -0.01 120.06
7217 199. A(H 60,C 59,C 61) 120.05 -0.000005 -0.00 120.05
7218 200. A(C 58,C 59,C 61) 119.89 0.000006 0.01 119.90
7219 201. A(C 58,C 59,H 60) 120.05 -0.000002 -0.01 120.05
7220 202. A(H 62,C 61,C 63) 120.07 0.000004 -0.01 120.06
7221 203. A(C 59,C 61,C 63) 119.84 -0.000001 0.01 119.85
7222 204. A(C 59,C 61,H 62) 120.08 -0.000003 0.00 120.08
7223 205. A(H 64,C 63,C 65) 118.96 0.000037 0.02 118.98
7224 206. A(C 61,C 63,C 65) 121.89 -0.000000 -0.03 121.86
7225 207. A(C 61,C 63,H 64) 119.14 -0.000036 0.01 119.15
7226 208. A(Mn 0,C 65,B 8) 85.15 0.000332 0.02 85.17
7227 209. A(C 63,C 65,C 66) 116.64 -0.000005 0.03 116.68
7228 210. A(B 8,C 65,C 66) 121.20 0.000018 -0.05 121.15
7229 211. A(Mn 0,C 65,C 66) 97.49 -0.000238 0.13 97.61
7230 212. A(B 8,C 65,C 63) 121.19 0.000014 -0.04 121.15
7231 213. A(Mn 0,C 65,C 63) 97.46 -0.000241 0.12 97.58
7232 214. A(C 65,C 66,H 67) 118.96 0.000044 0.02 118.98
7233 215. A(C 58,C 66,H 67) 119.14 -0.000043 0.01 119.15
7234 216. A(C 58,C 66,C 65) 121.89 -0.000001 -0.03 121.86
7235 217. A(Mn 0,C 68,O 69) 173.32 0.002091 -0.24 173.08
7236 218. D(Mn 0,C 3,N 2,C 6) -168.84 0.000031 -0.34 -169.18
7237 219. D(N 2,C 3,Mn 0,C 42) 12.97 -0.000075 -0.21 12.76
7238 220. D(N 1,C 3,N 2,B 8) 175.43 -0.000285 0.63 176.06
7239 221. D(N 1,C 3,N 2,C 6) 1.00 -0.000186 0.07 1.07
7240 222. D(Mn 0,C 3,N 1,C 9) -15.87 0.000018 0.65 -15.23
7241 223. D(N 2,C 3,N 1,C 9) -179.56 0.000123 0.06 -179.50
7242 224. D(N 1,C 3,Mn 0,C 68) 38.15 0.000669 -0.93 37.22
7243 225. D(N 2,C 3,Mn 0,C 65) 23.98 0.000026 -0.10 23.88
7244 226. D(N 2,C 3,Mn 0,C 68) -158.65 0.000613 -0.34 -158.98
7245 227. D(Mn 0,C 3,N 1,C 4) 163.01 0.000156 0.36 163.37
7246 228. D(Mn 0,C 3,N 2,B 8) 5.59 -0.000068 0.22 5.82
7247 229. D(N 1,C 3,Mn 0,C 43) -48.77 -0.000484 -0.72 -49.48
7248 230. D(N 2,C 3,Mn 0,C 15) -55.50 0.000317 -0.29 -55.79
7249 231. D(N 2,C 3,Mn 0,C 43) 114.44 -0.000540 -0.12 114.31
7250 232. D(N 1,C 3,Mn 0,C 15) 141.29 0.000374 -0.88 140.41
7251 233. D(N 1,C 3,Mn 0,C 42) -150.23 -0.000019 -0.80 -151.03
7252 234. D(N 1,C 3,Mn 0,C 65) -139.22 0.000082 -0.70 -139.92
7253 235. D(N 2,C 3,N 1,C 4) -0.68 0.000261 -0.22 -0.90
7254 236. D(C 6,C 4,N 1,C 9) 179.18 -0.000170 0.06 179.24
7255 237. D(H 5,C 4,N 1,C 9) -0.92 -0.000034 -0.07 -0.99
7256 238. D(C 6,C 4,N 1,C 3) 0.12 -0.000245 0.29 0.42
7257 239. D(H 5,C 4,N 1,C 3) -179.97 -0.000108 0.17 -179.80
7258 240. D(H 7,C 6,C 4,H 5) 0.63 -0.000065 0.09 0.71
7259 241. D(N 2,C 6,C 4,H 5) -179.41 -0.000035 -0.10 -179.51
7260 242. D(N 2,C 6,C 4,N 1) 0.48 0.000117 -0.24 0.24
7261 243. D(C 4,C 6,N 2,C 3) -0.95 0.000049 0.11 -0.84
7262 244. D(H 7,C 6,C 4,N 1) -179.48 0.000087 -0.06 -179.53
7263 245. D(H 7,C 6,N 2,C 3) 179.02 0.000076 -0.06 178.96
7264 246. D(H 7,C 6,N 2,B 8) 5.09 0.000166 -0.64 4.44
7265 247. D(C 4,C 6,N 2,B 8) -174.88 0.000139 -0.48 -175.35
7266 248. D(N 14,B 8,N 2,C 3) 60.07 0.000040 -0.11 59.96
7267 249. D(C 65,B 8,N 2,C 3) -55.17 0.000163 -0.06 -55.24
7268 250. D(C 65,B 8,N 2,C 6) 118.24 0.000055 0.59 118.83
7269 251. D(C 50,B 8,N 2,C 6) -5.78 -0.000213 0.71 -5.07
7270 252. D(N 14,B 8,N 2,C 6) -126.52 -0.000068 0.54 -125.97
7271 253. D(C 50,B 8,N 2,C 3) -179.20 -0.000105 0.06 -179.14
7272 254. D(C 12,C 9,N 1,C 4) -66.56 0.000062 -0.17 -66.73
7273 255. D(C 12,C 9,N 1,C 3) 112.25 0.000187 -0.47 111.78
7274 256. D(C 11,C 9,N 1,C 4) 53.34 0.000128 -0.26 53.08
7275 257. D(C 11,C 9,N 1,C 3) -127.85 0.000253 -0.56 -128.41
7276 258. D(C 10,C 9,N 1,C 4) 172.65 0.000155 -0.20 172.45
7277 259. D(C 10,C 9,N 1,C 3) -8.54 0.000281 -0.50 -9.04
7278 260. D(H 37,C 10,C 9,N 1) -175.66 -0.000030 -0.09 -175.74
7279 261. D(H 38,C 10,C 9,C 12) -53.60 0.000040 -0.11 -53.71
7280 262. D(H 37,C 10,C 9,C 11) -56.56 0.000016 -0.06 -56.63
7281 263. D(H 37,C 10,C 9,C 12) 64.90 -0.000035 -0.07 64.83
7282 264. D(H 38,C 10,C 9,C 11) -175.06 0.000091 -0.10 -175.16
7283 265. D(H 36,C 10,C 9,C 11) 62.15 0.000109 -0.05 62.10
7284 266. D(H 36,C 10,C 9,N 1) -56.94 0.000063 -0.07 -57.01
7285 267. D(H 36,C 10,C 9,C 12) -176.38 0.000058 -0.05 -176.44
7286 268. D(H 38,C 10,C 9,N 1) 65.84 0.000045 -0.12 65.72
7287 269. D(H 41,C 11,C 9,C 12) -64.67 0.000078 -0.10 -64.77
7288 270. D(H 41,C 11,C 9,N 1) 177.43 -0.000244 0.05 177.48
7289 271. D(H 40,C 11,C 9,C 12) 54.65 0.000048 -0.08 54.56
7290 272. D(H 40,C 11,C 9,C 10) 175.58 0.000118 -0.08 175.50
7291 273. D(H 40,C 11,C 9,N 1) -63.25 -0.000274 0.06 -63.19
7292 274. D(H 39,C 11,C 9,C 10) -62.83 0.000188 -0.12 -62.95
7293 275. D(H 41,C 11,C 9,C 10) 56.26 0.000148 -0.09 56.16
7294 276. D(H 39,C 11,C 9,C 12) 176.24 0.000117 -0.13 176.11
7295 277. D(H 39,C 11,C 9,N 1) 58.34 -0.000204 0.02 58.36
7296 278. D(H 33,C 12,C 9,C 11) 62.30 -0.000050 -0.03 62.26
7297 279. D(H 33,C 12,C 9,C 10) -57.77 -0.000188 -0.04 -57.82
7298 280. D(H 33,C 12,C 9,N 1) -179.52 0.000249 -0.16 -179.68
7299 281. D(H 35,C 12,C 9,N 1) -59.98 0.000235 -0.14 -60.12
7300 282. D(H 35,C 12,C 9,C 10) 61.76 -0.000201 -0.02 61.74
7301 283. D(H 35,C 12,C 9,C 11) -178.17 -0.000063 -0.01 -178.18
7302 284. D(H 34,C 12,C 9,C 11) -57.42 -0.000030 -0.06 -57.48
7303 285. D(H 34,C 12,C 9,C 10) -177.49 -0.000168 -0.07 -177.56
7304 286. D(H 34,C 12,C 9,N 1) 60.76 0.000269 -0.18 60.58
7305 287. D(C 18,N 14,B 8,C 65) -118.25 -0.000056 -0.58 -118.83
7306 288. D(C 18,N 14,B 8,C 50) 5.77 0.000203 -0.70 5.07
7307 289. D(C 18,N 14,B 8,N 2) 126.51 0.000065 -0.54 125.97
7308 290. D(C 15,N 14,B 8,C 65) 55.15 -0.000166 0.07 55.22
7309 291. D(C 15,N 14,B 8,C 50) 179.16 0.000094 -0.05 179.11
7310 292. D(C 15,N 14,B 8,N 2) -60.10 -0.000045 0.11 -59.98
7311 293. D(N 13,C 15,N 14,C 18) -0.99 0.000193 -0.08 -1.07
7312 294. D(N 13,C 15,N 14,B 8) -175.41 0.000292 -0.64 -176.04
7313 295. D(Mn 0,C 15,N 14,B 8) -5.57 0.000067 -0.23 -5.80
7314 296. D(N 14,C 15,N 13,C 20) 179.56 -0.000128 -0.05 179.50
7315 297. D(N 14,C 15,N 13,C 16) 0.67 -0.000267 0.23 0.91
7316 298. D(Mn 0,C 15,N 13,C 16) -163.02 -0.000164 -0.35 -163.38
7317 299. D(N 14,C 15,Mn 0,C 68) 158.63 -0.000612 0.34 158.97
7318 300. D(N 14,C 15,Mn 0,C 65) -24.00 -0.000025 0.11 -23.89
7319 301. D(N 14,C 15,Mn 0,C 43) -12.89 0.000076 0.21 -12.69
7320 302. D(N 14,C 15,Mn 0,C 42) -114.46 0.000537 0.13 -114.33
7321 303. D(Mn 0,C 15,N 13,C 20) 15.86 -0.000025 -0.64 15.22
7322 304. D(N 14,C 15,Mn 0,C 3) 55.49 -0.000309 0.29 55.78
7323 305. D(N 13,C 15,Mn 0,C 68) -38.17 -0.000668 0.94 -37.23
7324 306. D(N 13,C 15,Mn 0,C 65) 139.21 -0.000082 0.71 139.92
7325 307. D(Mn 0,C 15,N 14,C 18) 168.85 -0.000033 0.33 169.18
7326 308. D(N 13,C 15,Mn 0,C 43) 150.32 0.000020 0.81 151.12
7327 309. D(N 13,C 15,Mn 0,C 42) 48.75 0.000480 0.73 49.48
7328 310. D(N 13,C 15,Mn 0,C 3) -141.31 -0.000366 0.89 -140.42
7329 311. D(H 17,C 16,N 13,C 20) 0.93 0.000036 0.06 0.99
7330 312. D(C 18,C 16,N 13,C 20) -179.17 0.000173 -0.07 -179.24
7331 313. D(C 18,C 16,N 13,C 15) -0.12 0.000247 -0.30 -0.42
7332 314. D(H 17,C 16,N 13,C 15) 179.98 0.000110 -0.17 179.80
7333 315. D(H 19,C 18,C 16,H 17) -0.65 0.000068 -0.09 -0.74
7334 316. D(H 19,C 18,C 16,N 13) 179.46 -0.000084 0.05 179.51
7335 317. D(H 19,C 18,N 14,B 8) -5.09 -0.000175 0.65 -4.44
7336 318. D(H 19,C 18,N 14,C 15) -179.00 -0.000083 0.07 -178.93
7337 319. D(N 14,C 18,C 16,N 13) -0.48 -0.000115 0.24 -0.24
7338 320. D(N 14,C 18,C 16,H 17) 179.41 0.000037 0.10 179.51
7339 321. D(C 16,C 18,N 14,C 15) 0.95 -0.000055 -0.10 0.84
7340 322. D(C 16,C 18,N 14,B 8) 174.85 -0.000147 0.48 175.33
7341 323. D(C 23,C 20,N 13,C 16) 66.51 -0.000068 0.19 66.70
7342 324. D(C 23,C 20,N 13,C 15) -112.29 -0.000193 0.49 -111.80
7343 325. D(C 22,C 20,N 13,C 16) -53.38 -0.000135 0.29 -53.10
7344 326. D(C 22,C 20,N 13,C 15) 127.81 -0.000260 0.59 128.40
7345 327. D(C 21,C 20,N 13,C 16) -172.70 -0.000166 0.23 -172.47
7346 328. D(C 21,C 20,N 13,C 15) 8.50 -0.000291 0.53 9.03
7347 329. D(H 32,C 21,C 20,C 23) -64.89 0.000034 0.07 -64.82
7348 330. D(H 32,C 21,C 20,N 13) 175.67 0.000033 0.09 175.76
7349 331. D(H 31,C 21,C 20,C 23) 53.61 -0.000043 0.11 53.72
7350 332. D(H 31,C 21,C 20,C 22) 175.07 -0.000094 0.10 175.18
7351 333. D(H 31,C 21,C 20,N 13) -65.83 -0.000045 0.12 -65.71
7352 334. D(H 30,C 21,C 20,C 23) 176.40 -0.000062 0.06 176.46
7353 335. D(H 32,C 21,C 20,C 22) 56.58 -0.000017 0.06 56.64
7354 336. D(H 30,C 21,C 20,C 22) -62.13 -0.000112 0.05 -62.08
7355 337. D(H 30,C 21,C 20,N 13) 56.96 -0.000063 0.07 57.03
7356 338. D(H 28,C 22,C 20,C 23) 64.71 -0.000076 0.08 64.80
7357 339. D(H 28,C 22,C 20,C 21) -56.21 -0.000147 0.08 -56.14
7358 340. D(H 28,C 22,C 20,N 13) -177.40 0.000248 -0.06 -177.46
7359 341. D(H 27,C 22,C 20,C 23) -176.20 -0.000117 0.11 -176.09
7360 342. D(H 27,C 22,C 20,C 21) 62.87 -0.000188 0.10 62.98
7361 343. D(H 29,C 22,C 20,N 13) 63.28 0.000279 -0.08 63.20
7362 344. D(H 27,C 22,C 20,N 13) -58.31 0.000207 -0.03 -58.34
7363 345. D(H 29,C 22,C 20,C 23) -54.61 -0.000045 0.07 -54.54
7364 346. D(H 29,C 22,C 20,C 21) -175.54 -0.000116 0.06 -175.48
7365 347. D(H 26,C 23,C 20,C 22) 57.44 0.000031 0.05 57.49
7366 348. D(H 26,C 23,C 20,C 21) 177.51 0.000174 0.06 177.56
7367 349. D(H 26,C 23,C 20,N 13) -60.74 -0.000271 0.18 -60.57
7368 350. D(H 25,C 23,C 20,C 22) 178.18 0.000064 0.00 178.18
7369 351. D(H 25,C 23,C 20,C 21) -61.75 0.000206 0.01 -61.74
7370 352. D(H 25,C 23,C 20,N 13) 60.00 -0.000239 0.13 60.13
7371 353. D(H 24,C 23,C 20,C 22) -62.28 0.000051 0.02 -62.26
7372 354. D(H 24,C 23,C 20,C 21) 57.79 0.000193 0.03 57.82
7373 355. D(H 24,C 23,C 20,N 13) 179.54 -0.000251 0.15 179.69
7374 356. D(C 50,C 48,C 47,C 55) 0.00 -0.000001 0.00 0.00
7375 357. D(C 50,C 48,C 47,H 46) 180.00 -0.000002 0.00 180.00
7376 358. D(H 49,C 48,C 47,C 55) -179.99 0.000001 -0.00 -180.00
7377 359. D(H 49,C 48,C 47,H 46) 0.00 0.000000 -0.00 0.00
7378 360. D(C 51,C 50,C 48,H 49) 180.00 0.000000 -0.00 180.00
7379 361. D(B 8,C 50,C 48,H 49) -0.01 -0.000002 0.00 -0.00
7380 362. D(B 8,C 50,C 48,C 47) 180.00 0.000000 0.00 180.00
7381 363. D(C 51,C 50,B 8,C 65) -179.99 -0.000010 0.03 -179.96
7382 364. D(C 51,C 50,B 8,N 14) 59.03 0.000033 0.10 59.13
7383 365. D(C 51,C 50,B 8,N 2) -59.00 -0.000042 -0.05 -59.05
7384 366. D(C 48,C 50,B 8,C 65) 0.01 -0.000008 0.03 0.04
7385 367. D(C 51,C 50,C 48,C 47) -0.00 0.000002 -0.00 -0.00
7386 368. D(C 48,C 50,B 8,N 14) -120.97 0.000035 0.10 -120.87
7387 369. D(C 48,C 50,B 8,N 2) 121.00 -0.000040 -0.05 120.95
7388 370. D(C 53,C 51,C 50,C 48) -0.00 -0.000002 0.00 -0.00
7389 371. D(C 53,C 51,C 50,B 8) 180.00 -0.000000 -0.00 180.00
7390 372. D(H 52,C 51,C 50,C 48) -179.98 -0.000002 0.00 -179.98
7391 373. D(H 52,C 51,C 50,B 8) 0.02 0.000000 -0.00 0.02
7392 374. D(C 55,C 53,C 51,H 52) 179.99 0.000000 -0.00 179.99
7393 375. D(C 55,C 53,C 51,C 50) 0.01 0.000001 -0.00 0.00
7394 376. D(H 54,C 53,C 51,H 52) -0.01 0.000001 -0.00 -0.01
7395 377. D(H 54,C 53,C 51,C 50) -179.99 0.000002 -0.00 -180.00
7396 378. D(H 56,C 55,C 53,H 54) -0.00 -0.000000 -0.00 -0.00
7397 379. D(H 56,C 55,C 53,C 51) -180.00 0.000001 -0.00 -180.00
7398 380. D(C 47,C 55,C 53,H 54) 179.99 -0.000000 0.00 180.00
7399 381. D(C 47,C 55,C 53,C 51) -0.00 0.000000 -0.00 -0.00
7400 382. D(H 56,C 55,C 47,C 48) 180.00 -0.000001 0.00 180.00
7401 383. D(H 56,C 55,C 47,H 46) 0.00 0.000000 0.00 0.00
7402 384. D(C 53,C 55,C 47,C 48) -0.00 -0.000001 0.00 0.00
7403 385. D(C 53,C 55,C 47,H 46) -180.00 0.000000 -0.00 -180.00
7404 386. D(C 61,C 59,C 58,C 66) -0.07 -0.000037 0.04 -0.02
7405 387. D(C 61,C 59,C 58,H 57) 179.27 -0.000060 0.02 179.29
7406 388. D(H 60,C 59,C 58,C 66) -179.69 0.000040 -0.02 -179.72
7407 389. D(H 60,C 59,C 58,H 57) -0.35 0.000017 -0.05 -0.40
7408 390. D(C 63,C 61,C 59,H 60) 179.69 -0.000040 0.02 179.72
7409 391. D(C 63,C 61,C 59,C 58) 0.07 0.000037 -0.04 0.02
7410 392. D(H 62,C 61,C 59,H 60) 0.36 -0.000017 0.05 0.40
7411 393. D(H 62,C 61,C 59,C 58) -179.27 0.000060 -0.02 -179.29
7412 394. D(C 65,C 63,C 61,H 62) 179.75 0.000014 0.04 179.79
7413 395. D(C 65,C 63,C 61,C 59) 0.42 0.000036 0.06 0.48
7414 396. D(H 64,C 63,C 61,H 62) -1.31 0.000036 -0.19 -1.50
7415 397. D(H 64,C 63,C 61,C 59) 179.35 0.000058 -0.16 179.19
7416 398. D(C 66,C 65,C 63,C 61) -0.86 -0.000105 -0.08 -0.93
7417 399. D(B 8,C 65,C 63,H 64) -10.91 0.000032 -0.16 -11.07
7418 400. D(B 8,C 65,C 63,C 61) 168.02 0.000053 -0.38 167.64
7419 401. D(Mn 0,C 65,C 63,C 61) -103.14 0.000299 -0.30 -103.44
7420 402. D(C 66,C 65,B 8,C 50) 84.19 0.000089 -0.16 84.03
7421 403. D(C 66,C 65,B 8,N 14) -153.01 0.000024 -0.16 -153.18
7422 404. D(C 63,C 65,B 8,C 50) -84.19 -0.000074 0.15 -84.04
7423 405. D(C 63,C 65,B 8,N 14) 38.61 -0.000139 0.15 38.76
7424 406. D(C 63,C 65,B 8,N 2) 153.00 -0.000023 0.15 153.16
7425 407. D(Mn 0,C 65,B 8,C 50) -179.98 0.000010 -0.01 -179.99
7426 408. D(Mn 0,C 65,B 8,N 14) -57.19 -0.000056 -0.00 -57.19
7427 409. D(Mn 0,C 65,B 8,N 2) 57.20 0.000060 0.00 57.20
7428 410. D(C 66,C 65,Mn 0,C 43) -12.61 0.000286 -0.13 -12.74
7429 411. D(C 66,C 65,Mn 0,C 42) -105.61 -0.000173 0.03 -105.58
7430 412. D(C 66,C 65,Mn 0,C 15) 165.31 0.000087 -0.11 165.20
7431 413. D(C 66,C 65,Mn 0,C 3) 76.44 0.000022 0.02 76.46
7432 414. D(C 63,C 65,Mn 0,C 43) 105.64 0.000176 -0.04 105.60
7433 415. D(C 66,C 65,B 8,N 2) -38.62 0.000140 -0.16 -38.78
7434 416. D(C 63,C 65,Mn 0,C 42) 12.64 -0.000283 0.12 12.76
7435 417. D(C 63,C 65,Mn 0,C 15) -76.44 -0.000023 -0.02 -76.46
7436 418. D(C 63,C 65,Mn 0,C 3) -165.31 -0.000088 0.11 -165.19
7437 419. D(Mn 0,C 65,C 63,H 64) 77.93 0.000278 -0.07 77.86
7438 420. D(B 8,C 65,Mn 0,C 43) -133.49 0.000229 -0.08 -133.57
7439 421. D(B 8,C 65,Mn 0,C 42) 133.51 -0.000230 0.08 133.59
7440 422. D(B 8,C 65,Mn 0,C 15) 44.44 0.000030 -0.07 44.37
7441 423. D(C 66,C 65,C 63,H 64) -179.79 -0.000126 0.15 -179.64
7442 424. D(B 8,C 65,Mn 0,C 3) -44.43 -0.000035 0.07 -44.37
7443 425. D(H 67,C 66,C 65,C 63) 179.78 0.000126 -0.15 179.63
7444 426. D(H 67,C 66,C 65,B 8) 10.90 -0.000032 0.16 11.06
7445 427. D(H 67,C 66,C 65,Mn 0) -77.95 -0.000280 0.07 -77.88
7446 428. D(C 58,C 66,C 65,C 63) 0.86 0.000106 0.08 0.93
7447 429. D(C 58,C 66,C 65,B 8) -168.02 -0.000052 0.38 -167.64
7448 430. D(C 58,C 66,C 65,Mn 0) 103.13 -0.000301 0.29 103.42
7449 431. D(H 67,C 66,C 58,C 59) -179.34 -0.000059 0.16 -179.18
7450 432. D(H 67,C 66,C 58,H 57) 1.32 -0.000035 0.19 1.51
7451 433. D(C 65,C 66,C 58,C 59) -0.42 -0.000038 -0.06 -0.48
7452 434. D(C 65,C 66,C 58,H 57) -179.76 -0.000014 -0.04 -179.80
7453 435. D(O 69,C 68,C 65,C 66) -58.97 0.000017 -0.05 -59.01
7454 436. D(O 69,C 68,C 65,C 63) 58.98 -0.000013 0.02 58.99
7455 437. D(O 69,C 68,C 65,B 8) -179.99 -0.000001 -0.01 -180.01
7456 438. D(O 69,C 68,Mn 0,C 43) -46.60 -0.000173 0.07 -46.52
7457 439. D(O 69,C 68,Mn 0,C 42) 46.55 0.000170 -0.07 46.48
7458 440. D(O 69,C 68,Mn 0,C 15) 134.99 0.000091 0.02 135.01
7459 441. D(O 69,C 68,Mn 0,C 3) -135.02 -0.000091 -0.02 -135.04
7460 ----------------------------------------------------------------------------
7461
7462 *************************************************************
7463 * GEOMETRY OPTIMIZATION CYCLE 4 *
7464 *************************************************************
7465---------------------------------
7466CARTESIAN COORDINATES (ANGSTROEM)
7467---------------------------------
7468 Mn 1.196088 0.000358 0.730631
7469 N 0.665482 -2.676129 -1.187145
7470 N -0.922770 -1.254568 -0.777424
7471 C 0.414064 -1.456967 -0.596846
7472 C -0.516934 -3.209437 -1.699708
7473 H -0.549842 -4.161061 -2.202022
7474 C -1.504668 -2.318790 -1.437559
7475 H -2.557823 -2.356774 -1.660693
7476 B -1.627716 -0.000616 -0.159423
7477 C 1.928499 -3.480112 -1.329144
7478 C 3.149968 -2.688639 -0.890129
7479 C 2.094164 -3.853878 -2.813605
7480 C 1.778280 -4.740417 -0.460690
7481 N 0.664124 2.676125 -1.187011
7482 N -0.923302 1.253550 -0.777599
7483 C 0.413356 1.456823 -0.596688
7484 C -0.518567 3.208690 -1.699732
7485 H -0.552008 4.160302 -2.202037
7486 C -1.505793 2.317398 -1.437813
7487 H -2.559040 2.354790 -1.660765
7488 C 1.926568 3.481070 -1.328899
7489 C 3.148718 2.690890 -0.889384
7490 C 2.092225 3.854500 -2.813455
7491 C 1.775002 4.741538 -0.460898
7492 H 2.680952 5.351134 -0.535475
7493 H 1.625529 4.468306 0.587893
7494 H 0.926041 5.351209 -0.784923
7495 H 2.130034 2.953409 -3.433656
7496 H 3.030947 4.402345 -2.939886
7497 H 1.282948 4.493687 -3.175932
7498 H 3.239780 1.760137 -1.451375
7499 H 3.124116 2.472273 0.176911
7500 H 4.038094 3.297370 -1.086313
7501 H 2.684792 -5.349189 -0.535192
7502 H 0.929828 -5.350987 -0.784365
7503 H 1.628741 -4.466934 0.588023
7504 H 3.239874 -1.757777 -1.452152
7505 H 4.039962 -3.294146 -1.087226
7506 H 3.125322 -2.469952 0.176137
7507 H 2.131447 -2.952958 -3.434084
7508 H 1.285193 -4.493601 -3.175804
7509 H 3.033151 -4.401285 -2.939962
7510 C 1.539799 1.305154 1.923963
7511 C 1.540307 -1.304633 1.923804
7512 O 1.833902 2.129160 2.687230
7513 O 1.834578 -2.128928 2.686693
7514 H -6.283732 0.000335 1.026118
7515 C -5.555839 -0.000289 0.218693
7516 C -4.188551 -0.000106 0.512793
7517 H -3.877583 0.000648 1.554651
7518 C -3.212199 -0.000888 -0.495377
7519 C -3.675249 -0.001939 -1.827310
7520 H -2.955853 -0.002878 -2.643594
7521 C -5.036601 -0.002205 -2.135625
7522 H -5.358477 -0.003096 -3.173967
7523 C -5.985418 -0.001334 -1.109042
7524 H -7.046480 -0.001517 -1.343308
7525 H -1.288261 -2.150828 4.113984
7526 C -1.302227 -1.209028 3.573139
7527 C -1.299201 -0.000097 4.272299
7528 H -1.289417 0.000031 5.358696
7529 C -1.302303 1.208676 3.572882
7530 H -1.288372 2.150579 4.113548
7531 C -1.308883 1.203634 2.178660
7532 H -1.324737 2.150542 1.646034
7533 C -1.322609 -0.000400 1.436501
7534 C -1.308792 -1.204264 2.178927
7535 H -1.324754 -2.151286 1.646487
7536 C 2.913914 0.000883 0.375539
7537 O 4.076884 0.001277 0.278659
7538
7539----------------------------
7540CARTESIAN COORDINATES (A.U.)
7541----------------------------
7542 NO LB ZA FRAG MASS X Y Z
7543 0 Mn 25.0000 0 54.940 2.260278 0.000677 1.380693
7544 1 N 7.0000 0 14.007 1.257579 -5.057151 -2.243379
7545 2 N 7.0000 0 14.007 -1.743782 -2.370789 -1.469118
7546 3 C 6.0000 0 12.011 0.782467 -2.753269 -1.127876
7547 4 C 6.0000 0 12.011 -0.976864 -6.064957 -3.211983
7548 5 H 1.0000 0 1.008 -1.039051 -7.863266 -4.161218
7549 6 C 6.0000 0 12.011 -2.843411 -4.381879 -2.716593
7550 7 H 1.0000 0 1.008 -4.833586 -4.453657 -3.138256
7551 8 B 5.0000 0 10.810 -3.075937 -0.001165 -0.301266
7552 9 C 6.0000 0 12.011 3.644335 -6.576458 -2.511719
7553 10 C 6.0000 0 12.011 5.952576 -5.080791 -1.682100
7554 11 C 6.0000 0 12.011 3.957397 -7.282774 -5.316942
7555 12 C 6.0000 0 12.011 3.360463 -8.958089 -0.870578
7556 13 N 7.0000 0 14.007 1.255013 5.057144 -2.243126
7557 14 N 7.0000 0 14.007 -1.744789 2.368867 -1.469449
7558 15 C 6.0000 0 12.011 0.781130 2.752996 -1.127576
7559 16 C 6.0000 0 12.011 -0.979950 6.063546 -3.212029
7560 17 H 1.0000 0 1.008 -1.043143 7.861831 -4.161247
7561 18 C 6.0000 0 12.011 -2.845536 4.379248 -2.717072
7562 19 H 1.0000 0 1.008 -4.835885 4.449909 -3.138391
7563 20 C 6.0000 0 12.011 3.640686 6.578270 -2.511255
7564 21 C 6.0000 0 12.011 5.950214 5.085044 -1.680693
7565 22 C 6.0000 0 12.011 3.953732 7.283949 -5.316660
7566 23 C 6.0000 0 12.011 3.354267 8.960207 -0.870972
7567 24 H 1.0000 0 1.008 5.066266 10.112178 -1.011900
7568 25 H 1.0000 0 1.008 3.071804 8.443875 1.110957
7569 26 H 1.0000 0 1.008 1.749963 10.112320 -1.483290
7570 27 H 1.0000 0 1.008 4.025181 5.581134 -6.488670
7571 28 H 1.0000 0 1.008 5.727659 8.319226 -5.555579
7572 29 H 1.0000 0 1.008 2.424419 8.491838 -6.001642
7573 30 H 1.0000 0 1.008 6.122298 3.326177 -2.742701
7574 31 H 1.0000 0 1.008 5.903724 4.671919 0.334313
7575 32 H 1.0000 0 1.008 7.630893 6.231125 -2.052834
7576 33 H 1.0000 0 1.008 5.073521 -10.108503 -1.011366
7577 34 H 1.0000 0 1.008 1.757120 -10.111900 -1.482235
7578 35 H 1.0000 0 1.008 3.077875 -8.441281 1.111202
7579 36 H 1.0000 0 1.008 6.122475 -3.321718 -2.744169
7580 37 H 1.0000 0 1.008 7.634422 -6.225034 -2.054559
7581 38 H 1.0000 0 1.008 5.906003 -4.667534 0.332851
7582 39 H 1.0000 0 1.008 4.027851 -5.580282 -6.489478
7583 40 H 1.0000 0 1.008 2.428663 -8.491675 -6.001399
7584 41 H 1.0000 0 1.008 5.731824 -8.317224 -5.555723
7585 42 C 6.0000 0 12.011 2.909799 2.466383 3.635763
7586 43 C 6.0000 0 12.011 2.910759 -2.465400 3.635463
7587 44 O 8.0000 0 15.999 3.465573 4.023529 5.078129
7588 45 O 8.0000 0 15.999 3.466850 -4.023091 5.077114
7589 46 H 1.0000 0 1.008 -11.874533 0.000633 1.939081
7590 47 C 6.0000 0 12.011 -10.499014 -0.000546 0.413271
7591 48 C 6.0000 0 12.011 -7.915214 -0.000200 0.969039
7592 49 H 1.0000 0 1.008 -7.327569 0.001225 2.937865
7593 50 C 6.0000 0 12.011 -6.070176 -0.001678 -0.936126
7594 51 C 6.0000 0 12.011 -6.945214 -0.003665 -3.453115
7595 52 H 1.0000 0 1.008 -5.585752 -0.005438 -4.995668
7596 53 C 6.0000 0 12.011 -9.517797 -0.004167 -4.035747
7597 54 H 1.0000 0 1.008 -10.126053 -0.005851 -5.997928
7598 55 C 6.0000 0 12.011 -11.310801 -0.002521 -2.095786
7599 56 H 1.0000 0 1.008 -13.315917 -0.002867 -2.538485
7600 57 H 1.0000 0 1.008 -2.434461 -4.064476 7.774304
7601 58 C 6.0000 0 12.011 -2.460851 -2.284732 6.752254
7602 59 C 6.0000 0 12.011 -2.455134 -0.000183 8.073475
7603 60 H 1.0000 0 1.008 -2.436646 0.000059 10.126468
7604 61 C 6.0000 0 12.011 -2.460995 2.284067 6.751768
7605 62 H 1.0000 0 1.008 -2.434670 4.064006 7.773480
7606 63 C 6.0000 0 12.011 -2.473431 2.274538 4.117070
7607 64 H 1.0000 0 1.008 -2.503391 4.063936 3.110554
7608 65 C 6.0000 0 12.011 -2.499370 -0.000756 2.714594
7609 66 C 6.0000 0 12.011 -2.473259 -2.275728 4.117575
7610 67 H 1.0000 0 1.008 -2.503423 -4.065341 3.111409
7611 68 C 6.0000 0 12.011 5.506499 0.001669 0.709665
7612 69 O 8.0000 0 15.999 7.704194 0.002413 0.526590
7613
7614--------------------------------
7615INTERNAL COORDINATES (ANGSTROEM)
7616--------------------------------
7617 Mn 0 0 0 0.000000000000 0.00000000 0.00000000
7618 N 1 0 0 3.335114823296 0.00000000 0.00000000
7619 N 2 1 0 2.170542088957 58.82027903 0.00000000
7620 C 3 2 1 1.364073824215 37.87916763 6.80035899
7621 C 2 1 3 1.394720956831 130.77313858 350.30380174
7622 H 5 2 1 1.076564002326 122.37017088 188.31211527
7623 C 5 2 1 1.355578391570 107.18331981 8.53591302
7624 H 7 5 2 1.077203528697 130.47766061 180.46527115
7625 B 3 2 1 1.565652021708 158.20553325 357.61218749
7626 C 2 1 3 1.503916023215 110.46905892 179.04571097
7627 C 10 2 1 1.520246958753 111.66504982 344.94494433
7628 C 10 2 1 1.539730016994 108.12921171 225.57157956
7629 C 10 2 1 1.537903233276 107.62262935 105.76623803
7630 N 1 2 3 3.334676293703 106.73171652 298.00022655
7631 N 9 3 2 1.565654100400 106.44782999 66.49490108
7632 C 15 9 3 1.364076546953 120.52264031 300.01754307
7633 C 14 1 2 1.394728440827 130.77308624 71.68719812
7634 H 17 14 1 1.076565596102 122.36993712 171.68558765
7635 C 17 14 1 1.355587913289 107.18516599 351.45858349
7636 H 19 17 14 1.077235113698 130.48397823 179.50943306
7637 C 14 1 2 1.503939018255 110.47585013 242.94138680
7638 C 21 14 1 1.520265929378 111.67563535 15.03836022
7639 C 21 14 1 1.539740046141 108.12440141 134.41234957
7640 C 21 14 1 1.537912395589 107.61937223 254.21274889
7641 H 24 21 14 1.094493477768 109.66102617 179.68857840
7642 H 24 21 14 1.094057019129 110.47676798 60.12962171
7643 H 24 21 14 1.094269810236 111.46741622 299.43486526
7644 H 23 21 14 1.094551918932 110.51014088 301.65629834
7645 H 23 21 14 1.094219956864 108.97334703 182.53916389
7646 H 23 21 14 1.093105382351 112.45035616 63.20163865
7647 H 22 21 14 1.091066329938 111.19709037 57.03215292
7648 H 22 21 14 1.088753552348 111.67501616 294.29099620
7649 H 22 21 14 1.094344599024 108.25583099 175.75544783
7650 H 13 10 2 1.094494313969 109.66222998 180.32354957
7651 H 13 10 2 1.094273059076 111.46640302 60.57591349
7652 H 13 10 2 1.094053717818 110.47491343 299.88139435
7653 H 11 10 2 1.091080234297 111.20008512 302.98805847
7654 H 11 10 2 1.094338268319 108.26194794 184.25731758
7655 H 11 10 2 1.088739648690 111.66648961 65.71896776
7656 H 12 10 2 1.094550801389 110.51127726 58.36108194
7657 H 12 10 2 1.093099955378 112.45106438 296.81378893
7658 H 12 10 2 1.094219444937 108.97172826 177.47833495
7659 C 1 2 3 1.801296528703 173.03411235 121.40169416
7660 C 1 2 3 1.801430395801 80.20682656 118.41459466
7661 O 43 1 44 1.161059508276 176.31003164 72.72815254
7662 O 44 1 2 1.161058555760 176.31854057 106.66400924
7663 H 9 3 2 4.804580925031 122.26880194 214.05942277
7664 C 47 9 3 1.087088993472 33.67993289 288.76529988
7665 C 48 47 9 1.398560419128 119.89545358 0.00000000
7666 H 49 48 47 1.087276366174 118.75823681 0.00000000
7667 C 49 48 47 1.403449597150 121.94224519 179.99995047
7668 C 51 49 48 1.410128341512 116.74840960 0.00000000
7669 H 52 51 49 1.088049374402 119.43994255 180.01840260
7670 C 52 51 49 1.395829058691 121.93106978 0.00000000
7671 H 54 52 51 1.087086749439 119.98381432 180.00440624
7672 C 48 47 9 1.395500412633 120.03674301 179.99837505
7673 H 56 48 47 1.086614939534 120.37889377 0.00000000
7674 H 46 44 1 3.433622679172 92.70232197 157.16119648
7675 C 58 46 44 1.086138177506 78.41473153 343.16132849
7676 C 59 58 46 1.396548781663 120.08589796 249.17966331
7677 H 60 59 58 1.086441126563 120.04868981 359.60094431
7678 C 60 59 58 1.396541038456 119.90303352 179.29483362
7679 H 62 60 59 1.086138128236 120.08440746 180.70667903
7680 C 62 60 59 1.394246799954 119.84745738 0.00000000
7681 H 64 62 60 1.086543555259 119.15082296 179.18506730
7682 C 64 62 60 1.414455776907 121.85763818 0.47813542
7683 C 59 58 46 1.394235289278 120.06406060 68.49468818
7684 H 67 59 58 1.086553553614 119.15076281 1.50835813
7685 C 1 2 3 1.754142782329 92.27180769 204.94608042
7686 O 69 1 2 1.166998543192 173.08281430 233.41148746
7687
7688---------------------------
7689INTERNAL COORDINATES (A.U.)
7690---------------------------
7691 Mn 0 0 0 0.000000000000 0.00000000 0.00000000
7692 N 1 0 0 6.302453641210 0.00000000 0.00000000
7693 N 2 1 0 4.101730110278 58.82027903 0.00000000
7694 C 3 2 1 2.577725954218 37.87916763 6.80035899
7695 C 2 1 3 2.635640641652 130.77313858 350.30380174
7696 H 5 2 1 2.034411130034 122.37017088 188.31211527
7697 C 5 2 1 2.561671913128 107.18331981 8.53591302
7698 H 7 5 2 2.035619659731 130.47766061 180.46527115
7699 B 3 2 1 2.958653542049 158.20553325 357.61218749
7700 C 2 1 3 2.841989412293 110.46905892 179.04571097
7701 C 10 2 1 2.872850407969 111.66504982 344.94494433
7702 C 10 2 1 2.909668052297 108.12921171 225.57157956
7703 C 10 2 1 2.906215931364 107.62262935 105.76623803
7704 N 1 2 3 6.301624940379 106.73171652 298.00022655
7705 N 9 3 2 2.958657470206 106.44782999 66.49490108
7706 C 15 9 3 2.577731099446 120.52264031 300.01754307
7707 C 14 1 2 2.635654784353 130.77308624 71.68719812
7708 H 17 14 1 2.034414141835 122.36993712 171.68558765
7709 C 17 14 1 2.561689906570 107.18516599 351.45858349
7710 H 19 17 14 2.035679346733 130.48397823 179.50943306
7711 C 14 1 2 2.842032866620 110.47585013 242.94138680
7712 C 21 14 1 2.872886257256 111.67563535 15.03836022
7713 C 21 14 1 2.909687004638 108.12440141 134.41234957
7714 C 21 14 1 2.906233245625 107.61937223 254.21274889
7715 H 24 21 14 2.068292928344 109.66102617 179.68857840
7716 H 24 21 14 2.067468141047 110.47676798 60.12962171
7717 H 24 21 14 2.067870257964 111.46741622 299.43486526
7718 H 23 21 14 2.068403366140 110.51014088 301.65629834
7719 H 23 21 14 2.067776048743 108.97334703 182.53916389
7720 H 23 21 14 2.065669808159 112.45035616 63.20163865
7721 H 22 21 14 2.061816557526 111.19709037 57.03215292
7722 H 22 21 14 2.057446041271 111.67501616 294.29099620
7723 H 22 21 14 2.068011588290 108.25583099 175.75544783
7724 H 13 10 2 2.068294508535 109.66222998 180.32354957
7725 H 13 10 2 2.067876397382 111.46640302 60.57591349
7726 H 13 10 2 2.067461902475 110.47491343 299.88139435
7727 H 11 10 2 2.061842832957 111.20008512 302.98805847
7728 H 11 10 2 2.067999624993 108.26194794 184.25731758
7729 H 11 10 2 2.057419767165 111.66648961 65.71896776
7730 H 12 10 2 2.068401254289 110.51127726 58.36108194
7731 H 12 10 2 2.065659552666 112.45106438 296.81378893
7732 H 12 10 2 2.067775081342 108.97172826 177.47833495
7733 C 1 2 3 3.403957125232 173.03411235 121.40169416
7734 C 1 2 3 3.404210097386 80.20682656 118.41459466
7735 O 43 1 44 2.194084495827 176.31003164 72.72815254
7736 O 44 1 2 2.194082695833 176.31854057 106.66400924
7737 H 9 3 2 9.079342136571 122.26880194 214.05942277
7738 C 47 9 3 2.054300480862 33.67993289 288.76529988
7739 C 48 47 9 2.642896173895 119.89545358 0.00000000
7740 H 49 48 47 2.054654563954 118.75823681 0.00000000
7741 C 49 48 47 2.652135381375 121.94224519 179.99995047
7742 C 51 49 48 2.664756379139 116.74840960 0.00000000
7743 H 52 51 49 2.056115337803 119.43994255 180.01840260
7744 C 52 51 49 2.637734650696 121.93106978 0.00000000
7745 H 54 52 51 2.054296240255 119.98381432 180.00440624
7746 C 48 47 9 2.637113599650 120.03674301 179.99837505
7747 H 56 48 47 2.053404648746 120.37889377 0.00000000
7748 H 46 44 1 6.488606510856 92.70232197 157.16119648
7749 C 58 46 44 2.052503699083 78.41473153 343.16132849
7750 C 59 58 46 2.639094730004 120.08589796 249.17966331
7751 H 60 59 58 2.053076189833 120.04868981 359.60094431
7752 C 60 59 58 2.639080097464 119.90303352 179.29483362
7753 H 62 60 59 2.052503605976 120.08440746 180.70667903
7754 C 62 60 59 2.634744615009 119.84745738 0.00000000
7755 H 64 62 60 2.053269752016 119.15082296 179.18506730
7756 C 64 62 60 2.672934046898 121.85763818 0.47813542
7757 C 59 58 46 2.634722862984 120.06406060 68.49468818
7758 H 67 59 58 2.053288646170 119.15076281 1.50835813
7759 C 1 2 3 3.314849458397 92.27180769 204.94608042
7760 O 69 1 2 2.205307645317 173.08281430 233.41148746
7761
7762
7763
7764 ************************************************************
7765 * Program running with 16 parallel MPI-processes *
7766 * working on a common directory *
7767 ************************************************************
7768 One Electron integrals ... done
7769 Pre-screening matrix ... done
7770
7771
7772 ************************************************************
7773 * Program running with 16 parallel MPI-processes *
7774 * working on a common directory *
7775 ************************************************************
7776
7777Diagonalization of the overlap matrix:
7778Smallest eigenvalue ... 4.357e-06
7779Time for diagonalization ... 0.312 sec
7780Threshold for overlap eigenvalues ... 1.000e-08
7781Number of eigenvalues below threshold ... 0
7782Time for construction of square roots ... 0.276 sec
7783Total time needed ... 0.596 sec
7784
7785-------------------
7786DFT GRID GENERATION
7787-------------------
7788
7789General Integration Accuracy IntAcc ... 5.010
7790Radial Grid Type RadialGrid ... Gauss-Chebyshev
7791Angular Grid (max. acc.) AngularGrid ... Lebedev-434
7792Angular grid pruning method GridPruning ... 3 (G Style)
7793Weight generation scheme WeightScheme... Becke
7794Basis function cutoff BFCut ... 1.0000e-11
7795Integration weight cutoff WCut ... 1.0000e-14
7796Grids for H and He will be reduced by one unit
7797
7798# of grid points (after initial pruning) ... 625848 ( 0.0 sec)
7799# of grid points (after weights+screening) ... 521414 ( 1.6 sec)
7800nearest neighbour list constructed ... 0.0 sec
7801Grid point re-assignment to atoms done ... 0.2 sec
7802Grid point division into batches done ... 3.2 sec
7803Reduced shell lists constructed in 4.7 sec
7804
7805Total number of grid points ... 521414
7806Total number of batches ... 8183
7807Average number of points per batch ... 63
7808Average number of grid points per atom ... 7449
7809Average number of shells per batch ... 272.61 (49.57%)
7810Average number of basis functions per batch ... 679.76 (49.12%)
7811Average number of large shells per batch ... 176.66 (64.80%)
7812Average number of large basis fcns per batch ... 437.75 (64.40%)
7813Maximum spatial batch extension ... 6.81, 14.11, 14.15 au
7814Average spatial batch extension ... 0.06, 0.06, 0.06 au
7815
7816Time for grid setup = 6.342 sec
7817
7818
7819------------------------------------------------------------------------------
7820 CPCM SOLVATION MODEL
7821------------------------------------------------------------------------------
7822CPCM parameters:
7823 Epsilon ... 7.2500
7824 Refrac ... 1.4070
7825 Rsolv ... 1.3000
7826 Surface type ... GEPOL SES
7827 Epsilon function type ... CPCM
7828Solvent: ... THF
7829SMD-CDS solvent descriptors:
7830 Soln ... 1.4050
7831 Soln25 ... 1.4044
7832 Sola ... 0.0000
7833 Solb ... 0.4800
7834 Solg ... 39.4400
7835 Solc ... 0.0000
7836 Solh ... 0.0000
7837Radii:
7838 Radius for Mn used is 3.7228 Bohr (= 1.9700 Ang.)
7839 Radius for N used is 3.5716 Bohr (= 1.8900 Ang.)
7840 Radius for C used is 3.4960 Bohr (= 1.8500 Ang.)
7841 Radius for H used is 2.2677 Bohr (= 1.2000 Ang.)
7842 Radius for B used is 3.6283 Bohr (= 1.9200 Ang.)
7843 Radius for O used is 4.3350 Bohr (= 2.2940 Ang.)
7844Calculating surface ... done! ( 0.5s)
7845GEPOL surface points ... 2430
7846GEPOL Volume ... 4156.9208
7847GEPOL Surface-area ... 1709.3493
7848Calculating surface distance matrix ... done! ( 0.1s)
7849Performing Cholesky decomposition & store ... done! ( 0.3s)
7850Overall time for CPCM initialization ... 0.9s
7851--------------
7852SCF ITERATIONS
7853--------------
7854ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
7855 *** Starting incremental Fock matrix formation ***
7856 0 -2745.9927469574 0.000000000000 0.00324870 0.00001868 0.0126517 0.7000
7857 1 -2745.9929043016 -0.000157344115 0.00300754 0.00001633 0.0088605 0.7000
7858 ***Turning on DIIS***
7859 2 -2745.9930258659 -0.000121564389 0.00788224 0.00004084 0.0062025 0.0000
7860 3 -2745.9933129744 -0.000287108412 0.00196022 0.00000817 0.0004012 0.0000
7861 4 -2745.9932975275 0.000015446893 0.00055111 0.00000241 0.0033686 0.0000
7862 5 -2745.9933138975 -0.000016370024 0.00092305 0.00000364 0.0006378 0.0000
7863 6 -2745.9933146769 -0.000000779430 0.00031535 0.00000161 0.0005553 0.0000
7864 7 -2745.9933153572 -0.000000680323 0.00016218 0.00000115 0.0001692 0.0000
7865 8 -2745.9933152564 0.000000100848 0.00020420 0.00000133 0.0000938 0.0000
7866 9 -2745.9933152380 0.000000018437 0.00034950 0.00000145 0.0000115 0.0000
7867 10 -2745.9933152287 0.000000009236 0.00028866 0.00000163 0.0000091 0.0000
7868 11 -2745.9933151167 0.000000111997 0.00020740 0.00000127 0.0000068 0.0000
7869 12 -2745.9933151948 -0.000000078114 0.00013661 0.00000059 0.0000019 0.0000
7870 13 -2745.9933151468 0.000000048012 0.00009265 0.00000050 0.0000037 0.0000
7871 ***DIIS convergence achieved***
7872
7873 *****************************************************
7874 * SUCCESS *
7875 * SCF CONVERGED AFTER 14 CYCLES *
7876 *****************************************************
7877
7878
7879SMD CDS free energy correction energy : -7.99100 Kcal/mol
7880Total Energy after SMD CDS correction = -2746.006049615 Eh
7881Total Energy : -2746.00604962 Eh -74722.62343 eV
7882 Last Energy change ... -6.2619e-10 Tolerance : 1.0000e-08
7883 Last MAX-Density change ... 1.1303e-04 Tolerance : 1.0000e-07
7884 **** THE GBW FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.gbw) ****
7885 **** DENSITY FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.scfp.tmp) ****
7886 **** ENERGY FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.en.tmp) ****
7887Total SCF time: 0 days 0 hours 3 min 11 sec
7888
7889
7890-------------------------------------------------------------------------------
7891 DFT DISPERSION CORRECTION
7892
7893 DFTD3 V3.1 Rev 1
7894 USING Becke-Johnson damping
7895-------------------------------------------------------------------------------
7896------------------------- ----------------
7897Dispersion correction -0.156836194
7898------------------------- ----------------
7899
7900
7901------------------------- --------------------
7902FINAL SINGLE POINT ENERGY -2746.162885809530
7903------------------------- --------------------
7904
7905
7906
7907 ************************************************************
7908 * Program running with 16 parallel MPI-processes *
7909 * working on a common directory *
7910 ************************************************************
7911------------------------------------------------------------------------------
7912 ORCA SCF GRADIENT CALCULATION
7913------------------------------------------------------------------------------
7914
7915Gradient of the Kohn-Sham DFT energy:
7916Kohn-Sham wavefunction type ... RKS
7917Hartree-Fock exchange scaling ... 0.000
7918Number of operators ... 1
7919Number of atoms ... 70
7920Basis set dimensions ... 1384
7921Integral neglect threshold ... 2.5e-11
7922Integral primitive cutoff ... 2.5e-12
7923
7924Nuclear repulsion gradient ... done
7925One Electron Gradient ... done
7926Pre-screening matrix ... done
7927RI-J gradient ... done
7928Exchange-correlation gradient ... done
7929Dispersion correction ... done
7930
7931------------------
7932CARTESIAN GRADIENT
7933------------------
7934
7935 1 Mn : 0.006141993 0.000055033 0.003128280
7936 2 N : 0.000095282 -0.000014729 0.000808938
7937 3 N : 0.000664052 0.000887044 0.000388207
7938 4 C : -0.000172929 -0.000299004 -0.001210989
7939 5 C : -0.000645682 -0.000950958 -0.000463253
7940 6 H : -0.000046668 0.000249857 0.000108948
7941 7 C : -0.001533258 -0.000351640 -0.000355525
7942 8 H : 0.000362998 -0.000038492 -0.000095889
7943 9 B : 0.000019949 -0.000001572 0.000148270
7944 10 C : 0.000259877 0.000298332 0.000076332
7945 11 C : 0.000523132 0.000533550 0.000341319
7946 12 C : -0.000018549 -0.000105036 -0.000825268
7947 13 C : -0.000195471 -0.000563812 0.000601438
7948 14 N : 0.000105524 0.000003624 0.000802413
7949 15 N : 0.000671244 -0.000885993 0.000364162
7950 16 C : -0.000183847 0.000270721 -0.001175082
7951 17 C : -0.000646871 0.000962823 -0.000452172
7952 18 H : -0.000049463 -0.000245007 0.000107891
7953 19 C : -0.001524107 0.000338183 -0.000352545
7954 20 H : 0.000365535 0.000042205 -0.000097370
7955 21 C : 0.000259414 -0.000302807 0.000069082
7956 22 C : 0.000527334 -0.000535909 0.000336318
7957 23 C : -0.000016908 0.000104009 -0.000824944
7958 24 C : -0.000199431 0.000563948 0.000599723
7959 25 H : -0.000135481 -0.000041170 0.000029796
7960 26 H : 0.000016732 0.000126913 -0.000241084
7961 27 H : 0.000086674 -0.000013825 0.000067900
7962 28 H : -0.000012352 0.000175160 0.000028727
7963 29 H : -0.000134124 -0.000036002 -0.000034144
7964 30 H : 0.000086421 -0.000078314 -0.000035713
7965 31 H : -0.000017898 0.000142369 0.000164129
7966 32 H : 0.000037489 0.000087651 -0.000385774
7967 33 H : -0.000056946 -0.000064339 0.000015034
7968 34 H : -0.000134140 0.000041230 0.000031497
7969 35 H : 0.000084928 0.000009388 0.000065574
7970 36 H : 0.000017605 -0.000126902 -0.000237724
7971 37 H : -0.000019844 -0.000134880 0.000164957
7972 38 H : -0.000058279 0.000064182 0.000014874
7973 39 H : 0.000040012 -0.000097248 -0.000385940
7974 40 H : -0.000010553 -0.000175934 0.000029231
7975 41 H : 0.000088470 0.000079890 -0.000035839
7976 42 H : -0.000135398 0.000033862 -0.000033848
7977 43 C : 0.000075000 -0.000140845 0.000499001
7978 44 C : 0.000082695 0.000134104 0.000524884
7979 45 O : -0.001059634 -0.000952786 -0.001396269
7980 46 O : -0.001061418 0.000941565 -0.001406646
7981 47 H : 0.000173206 -0.000000533 -0.000158128
7982 48 C : -0.000423346 0.000000084 0.000509746
7983 49 C : 0.000508393 0.000000579 0.000710733
7984 50 H : -0.000082527 -0.000001473 -0.000351507
7985 51 C : -0.000135842 0.000005069 0.000095848
7986 52 C : 0.000526241 -0.000000651 -0.000877111
7987 53 H : -0.000229063 -0.000002123 0.000349404
7988 54 C : -0.000107942 -0.000002037 -0.000668100
7989 55 H : 0.000054765 0.000000043 0.000237383
7990 56 C : -0.000720043 -0.000000620 -0.000130196
7991 57 H : 0.000214407 0.000000471 0.000066738
7992 58 H : 0.000012619 0.000244922 -0.000153862
7993 59 C : -0.000017108 -0.000458285 0.000232273
7994 60 C : -0.000080727 -0.000002284 0.000617379
7995 61 H : 0.000047390 0.000000360 -0.000241237
7996 62 C : -0.000012180 0.000452690 0.000229799
7997 63 H : 0.000012412 -0.000245999 -0.000151263
7998 64 C : 0.000563977 0.000965763 -0.000442672
7999 65 H : -0.000165546 -0.000450208 0.000328170
8000 66 C : -0.000898406 -0.000001469 -0.000252345
8001 67 C : 0.000570364 -0.000945112 -0.000444445
8002 68 H : -0.000165507 0.000443852 0.000336433
8003 69 C : -0.001322134 0.000000644 0.001197762
8004 70 O : -0.001389833 0.000006430 -0.000727548
8005
8006Difference to translation invariance:
8007 : -0.0005233233 -0.0000014487 -0.0002158416
8008
8009Norm of the cartesian gradient ... 0.0095974483
8010RMS gradient ... 0.0006622869
8011MAX gradient ... 0.0061419932
8012
8013-------
8014TIMINGS
8015-------
8016
8017Total SCF gradient time ... 60.698 sec
8018
8019One electron gradient .... 2.421 sec ( 4.0%)
8020Prescreening matrices .... 0.728 sec ( 1.2%)
8021RI-J Coulomb gradient .... 10.563 sec ( 17.4%)
8022XC gradient .... 26.128 sec ( 43.0%)
8023CPCM gradient .... 20.110 sec ( 33.1%)
8024 A-Matrix (El+Nuc) .... 0.229 sec ( 0.4%)
8025 Potential .... 19.880 sec ( 32.8%)
8026------------------------------------------------------------------------------
8027 ORCA GEOMETRY RELAXATION STEP
8028------------------------------------------------------------------------------
8029
8030Reading the OPT-File .... done
8031Getting information on internals .... done
8032Copying old internal coords+grads .... done
8033Making the new internal coordinates .... (new redundants).... done
8034Validating the new internal coordinates .... (new redundants).... done
8035Calculating the B-matrix .... done
8036Calculating the G,G- and P matrices .... done
8037Transforming gradient to internals .... done
8038Projecting the internal gradient .... done
8039Number of atoms .... 70
8040Number of internal coordinates .... 441
8041Current Energy .... -2746.162885810 Eh
8042Current gradient norm .... 0.009597448 Eh/bohr
8043Maximum allowed component of the step .... 0.300
8044Current trust radius .... 0.300
8045Updating the Hessian (BFGS) .... done
8046Forming the augmented Hessian .... done
8047Diagonalizing the augmented Hessian .... done
8048Last element of RFO vector .... 0.989909504
8049Lowest eigenvalues of augmented Hessian:
8050 -0.000294120 0.006700029 0.006819678 0.008297343 0.009356156
8051Length of the computed step .... 0.143145408
8052The final length of the internal step .... 0.143145408
8053Converting the step to cartesian space:
8054 Initial RMS(Int)= 0.0068164480
8055Transforming coordinates:
8056 Iter 0: RMS(Cart)= 0.0365843312 RMS(Int)= 0.6690564782
8057 Iter 1: RMS(Cart)= 0.0002944078 RMS(Int)= 0.0000847749
8058 Iter 2: RMS(Cart)= 0.0000453696 RMS(Int)= 0.0000186994
8059 Iter 3: RMS(Cart)= 0.0000227510 RMS(Int)= 0.0000092452
8060 Iter 4: RMS(Cart)= 0.0000112817 RMS(Int)= 0.0000045882
8061 Iter 5: RMS(Cart)= 0.0000055993 RMS(Int)= 0.0000022771
8062 Iter 6: RMS(Cart)= 0.0000027789 RMS(Int)= 0.0000011301
8063 Iter 7: RMS(Cart)= 0.0000013791 RMS(Int)= 0.0000005609
8064 Iter 8: RMS(Cart)= 0.0000006844 RMS(Int)= 0.0000002783
8065 Iter 9: RMS(Cart)= 0.0000003397 RMS(Int)= 0.0000001381
8066 Iter 10: RMS(Cart)= 0.0000001686 RMS(Int)= 0.0000000686
8067 Iter 11: RMS(Cart)= 0.0000000837 RMS(Int)= 0.0000000340
8068done
8069Storing new coordinates .... done
8070
8071 .--------------------.
8072 ----------------------|Geometry convergence|-------------------------
8073 Item value Tolerance Converged
8074 ---------------------------------------------------------------------
8075 Energy change -0.0001629732 0.0000010000 NO
8076 RMS gradient 0.0003505942 0.0000300000 NO
8077 MAX gradient 0.0027411862 0.0001000000 NO
8078 RMS step 0.0068164480 0.0006000000 NO
8079 MAX step 0.0327800280 0.0010000000 NO
8080 ........................................................
8081 Max(Bonds) 0.0114 Max(Angles) 0.52
8082 Max(Dihed) 1.88 Max(Improp) 0.00
8083 ---------------------------------------------------------------------
8084
8085The optimization has not yet converged - more geometry cycles are needed
8086
8087
8088 ---------------------------------------------------------------------------
8089 Redundant Internal Coordinates
8090 (Angstroem and degrees)
8091
8092 Definition Value dE/dq Step New-Value
8093 ----------------------------------------------------------------------------
8094 1. B(C 3,Mn 0) 2.1207 0.001414 -0.0098 2.1110
8095 2. B(C 3,N 2) 1.3641 0.000196 -0.0002 1.3639
8096 3. B(C 3,N 1) 1.3777 0.000393 0.0002 1.3779
8097 4. B(C 4,N 1) 1.3947 0.001153 -0.0009 1.3938
8098 5. B(H 5,C 4) 1.0766 -0.000272 0.0008 1.0773
8099 6. B(C 6,C 4) 1.3556 0.000338 -0.0005 1.3550
8100 7. B(C 6,N 2) 1.3809 0.001014 -0.0008 1.3802
8101 8. B(H 7,C 6) 1.0772 -0.000343 0.0008 1.0780
8102 9. B(B 8,N 2) 1.5657 -0.000167 -0.0013 1.5643
8103 10. B(C 9,N 1) 1.5039 0.000556 -0.0014 1.5025
8104 11. B(C 10,C 9) 1.5202 0.000654 -0.0008 1.5194
8105 12. B(C 11,C 9) 1.5397 0.000850 -0.0007 1.5390
8106 13. B(C 12,C 9) 1.5379 0.000816 -0.0006 1.5373
8107 14. B(N 14,B 8) 1.5657 -0.000159 -0.0013 1.5643
8108 15. B(C 15,Mn 0) 2.1203 0.001368 -0.0095 2.1108
8109 16. B(C 15,N 14) 1.3641 0.000188 -0.0002 1.3639
8110 17. B(C 15,N 13) 1.3777 0.000383 0.0002 1.3779
8111 18. B(C 16,N 13) 1.3947 0.001153 -0.0009 1.3938
8112 19. B(H 17,C 16) 1.0766 -0.000267 0.0007 1.0773
8113 20. B(C 18,C 16) 1.3556 0.000342 -0.0005 1.3550
8114 21. B(C 18,N 14) 1.3809 0.001009 -0.0007 1.3802
8115 22. B(H 19,C 18) 1.0772 -0.000345 0.0008 1.0780
8116 23. B(C 20,N 13) 1.5039 0.000549 -0.0014 1.5025
8117 24. B(C 21,C 20) 1.5203 0.000659 -0.0008 1.5194
8118 25. B(C 22,C 20) 1.5397 0.000847 -0.0007 1.5390
8119 26. B(C 23,C 20) 1.5379 0.000812 -0.0006 1.5373
8120 27. B(H 24,C 23) 1.0945 -0.000131 0.0002 1.0947
8121 28. B(H 25,C 23) 1.0941 -0.000260 0.0005 1.0946
8122 29. B(H 26,C 23) 1.0943 -0.000103 0.0001 1.0944
8123 30. B(H 27,C 22) 1.0946 -0.000164 0.0003 1.0948
8124 31. B(H 28,C 22) 1.0942 -0.000120 0.0002 1.0944
8125 32. B(H 29,C 22) 1.0931 -0.000108 0.0002 1.0933
8126 33. B(H 30,C 21) 1.0911 -0.000211 0.0003 1.0914
8127 34. B(H 31,C 21) 1.0888 -0.000389 0.0009 1.0897
8128 35. B(H 32,C 21) 1.0943 -0.000079 0.0001 1.0944
8129 36. B(H 33,C 12) 1.0945 -0.000130 0.0002 1.0947
8130 37. B(H 34,C 12) 1.0943 -0.000098 0.0001 1.0944
8131 38. B(H 35,C 12) 1.0941 -0.000258 0.0005 1.0946
8132 39. B(H 36,C 10) 1.0911 -0.000205 0.0003 1.0914
8133 40. B(H 37,C 10) 1.0943 -0.000080 0.0001 1.0944
8134 41. B(H 38,C 10) 1.0887 -0.000392 0.0009 1.0896
8135 42. B(H 39,C 11) 1.0946 -0.000164 0.0003 1.0948
8136 43. B(H 40,C 11) 1.0931 -0.000110 0.0002 1.0933
8137 44. B(H 41,C 11) 1.0942 -0.000121 0.0002 1.0944
8138 45. B(C 42,Mn 0) 1.8013 -0.001564 0.0020 1.8033
8139 46. B(C 43,Mn 0) 1.8014 -0.001539 0.0020 1.8034
8140 47. B(O 44,C 42) 1.1611 -0.001858 0.0008 1.1619
8141 48. B(O 45,C 43) 1.1611 -0.001857 0.0008 1.1619
8142 49. B(C 47,H 46) 1.0871 -0.000241 0.0006 1.0877
8143 50. B(C 48,C 47) 1.3986 0.000402 -0.0003 1.3983
8144 51. B(H 49,C 48) 1.0873 -0.000361 0.0007 1.0880
8145 52. B(C 50,C 48) 1.4034 0.000108 0.0000 1.4035
8146 53. B(C 50,B 8) 1.6197 0.000181 0.0011 1.6208
8147 54. B(C 51,C 50) 1.4101 0.000543 -0.0008 1.4093
8148 55. B(H 52,C 51) 1.0880 -0.000406 0.0008 1.0889
8149 56. B(C 53,C 51) 1.3958 0.000374 -0.0001 1.3958
8150 57. B(H 54,C 53) 1.0871 -0.000242 0.0006 1.0877
8151 58. B(C 55,C 53) 1.3979 0.000540 -0.0006 1.3973
8152 59. B(C 55,C 47) 1.3955 0.000510 -0.0004 1.3951
8153 60. B(H 56,C 55) 1.0866 -0.000231 0.0005 1.0871
8154 61. B(C 58,H 57) 1.0861 -0.000288 0.0007 1.0868
8155 62. B(C 59,C 58) 1.3965 0.000324 -0.0003 1.3962
8156 63. B(H 60,C 59) 1.0864 -0.000239 0.0006 1.0870
8157 64. B(C 61,C 59) 1.3965 0.000329 -0.0004 1.3962
8158 65. B(H 62,C 61) 1.0861 -0.000288 0.0007 1.0868
8159 66. B(C 63,C 61) 1.3942 0.000274 -0.0001 1.3942
8160 67. B(H 64,C 63) 1.0865 -0.000552 0.0012 1.0878
8161 68. B(C 65,C 63) 1.4145 0.000474 -0.0004 1.4140
8162 69. B(C 65,B 8) 1.6248 0.000099 0.0011 1.6260
8163 70. B(C 65,Mn 0) 2.6157 0.000201 -0.0114 2.6044
8164 71. B(C 66,C 65) 1.4145 0.000471 -0.0004 1.4140
8165 72. B(C 66,C 58) 1.3942 0.000267 -0.0001 1.3941
8166 73. B(H 67,C 66) 1.0866 -0.000550 0.0012 1.0878
8167 74. B(C 68,Mn 0) 1.7541 -0.002741 0.0034 1.7575
8168 75. B(O 69,C 68) 1.1670 -0.001319 0.0006 1.1676
8169 76. A(C 3,Mn 0,C 42) 169.36 -0.000893 0.40 169.76
8170 77. A(C 15,Mn 0,C 65) 79.26 -0.000207 0.26 79.53
8171 78. A(C 3,Mn 0,C 68) 103.57 0.000014 0.05 103.62
8172 79. A(C 42,Mn 0,C 43) 92.84 0.000397 -0.26 92.57
8173 80. A(C 43,Mn 0,C 68) 86.97 0.000865 -0.44 86.53
8174 81. A(C 3,Mn 0,C 15) 86.79 -0.000059 -0.11 86.68
8175 82. A(C 15,Mn 0,C 42) 89.29 -0.000321 0.25 89.54
8176 83. A(C 42,Mn 0,C 68) 86.96 0.000862 -0.44 86.52
8177 84. A(C 3,Mn 0,C 65) 79.26 -0.000208 0.27 79.53
8178 85. A(C 42,Mn 0,C 65) 90.30 -0.000666 0.13 90.43
8179 86. A(C 3,Mn 0,C 43) 89.27 -0.000323 0.26 89.53
8180 87. A(C 43,Mn 0,C 65) 90.29 -0.000667 0.13 90.42
8181 88. A(C 15,Mn 0,C 43) 169.35 -0.000893 0.40 169.75
8182 89. A(C 15,Mn 0,C 68) 103.57 0.000012 0.05 103.62
8183 90. A(C 3,N 1,C 4) 109.95 0.000017 -0.02 109.93
8184 91. A(C 3,N 1,C 9) 131.82 0.000005 0.12 131.94
8185 92. A(C 4,N 1,C 9) 118.22 -0.000022 -0.11 118.11
8186 93. A(C 3,N 2,B 8) 120.52 0.000242 -0.23 120.29
8187 94. A(C 6,N 2,B 8) 128.04 -0.000515 0.32 128.36
8188 95. A(C 3,N 2,C 6) 111.22 0.000268 -0.00 111.21
8189 96. A(N 1,C 3,N 2) 104.68 -0.000050 -0.02 104.66
8190 97. A(Mn 0,C 3,N 1) 144.00 0.000244 0.17 144.17
8191 98. A(Mn 0,C 3,N 2) 110.02 -0.000209 0.08 110.10
8192 99. A(N 1,C 4,C 6) 107.18 -0.000015 0.03 107.21
8193 100. A(H 5,C 4,C 6) 130.45 -0.000041 -0.04 130.41
8194 101. A(N 1,C 4,H 5) 122.37 0.000056 0.01 122.38
8195 102. A(N 2,C 6,C 4) 106.96 -0.000220 0.01 106.97
8196 103. A(N 2,C 6,H 7) 122.56 0.000235 -0.06 122.50
8197 104. A(C 4,C 6,H 7) 130.48 -0.000014 0.05 130.53
8198 105. A(C 50,B 8,C 65) 112.79 0.000227 -0.18 112.62
8199 106. A(N 14,B 8,C 50) 111.00 -0.000138 0.15 111.15
8200 107. A(N 2,B 8,C 65) 107.65 -0.000060 -0.06 107.60
8201 108. A(N 14,B 8,C 65) 107.65 -0.000065 -0.06 107.59
8202 109. A(N 2,B 8,N 14) 106.45 0.000184 -0.01 106.43
8203 110. A(N 2,B 8,C 50) 111.01 -0.000145 0.15 111.16
8204 111. A(N 1,C 9,C 10) 111.67 0.000055 0.03 111.69
8205 112. A(C 11,C 9,C 12) 110.86 0.000037 -0.01 110.84
8206 113. A(N 1,C 9,C 12) 107.62 -0.000040 -0.01 107.61
8207 114. A(N 1,C 9,C 11) 108.13 -0.000078 0.05 108.18
8208 115. A(C 10,C 9,C 12) 110.00 0.000005 -0.04 109.97
8209 116. A(C 10,C 9,C 11) 108.56 0.000021 -0.01 108.55
8210 117. A(H 36,C 10,H 37) 108.20 -0.000021 0.11 108.31
8211 118. A(H 37,C 10,H 38) 107.81 -0.000034 0.15 107.97
8212 119. A(C 9,C 10,H 38) 111.67 0.000007 -0.16 111.51
8213 120. A(C 9,C 10,H 37) 108.26 0.000027 -0.06 108.20
8214 121. A(C 9,C 10,H 36) 111.20 0.000064 -0.13 111.07
8215 122. A(H 36,C 10,H 38) 109.57 -0.000046 0.10 109.67
8216 123. A(H 39,C 11,H 40) 108.61 -0.000081 0.11 108.72
8217 124. A(H 40,C 11,H 41) 107.70 -0.000060 0.12 107.82
8218 125. A(H 39,C 11,H 41) 108.49 -0.000051 0.14 108.62
8219 126. A(C 9,C 11,H 41) 108.97 0.000038 -0.09 108.88
8220 127. A(C 9,C 11,H 40) 112.45 0.000069 -0.11 112.34
8221 128. A(C 9,C 11,H 39) 110.51 0.000077 -0.15 110.36
8222 129. A(C 9,C 12,H 33) 109.66 0.000038 -0.07 109.60
8223 130. A(H 33,C 12,H 35) 108.51 -0.000054 0.13 108.64
8224 131. A(H 34,C 12,H 35) 108.48 -0.000068 0.09 108.58
8225 132. A(C 9,C 12,H 35) 110.47 0.000070 -0.14 110.33
8226 133. A(H 33,C 12,H 34) 108.16 -0.000058 0.13 108.29
8227 134. A(C 9,C 12,H 34) 111.47 0.000064 -0.12 111.35
8228 135. A(C 15,N 13,C 16) 109.94 0.000018 -0.02 109.93
8229 136. A(C 16,N 13,C 20) 118.21 -0.000016 -0.11 118.11
8230 137. A(C 15,N 13,C 20) 131.83 -0.000001 0.12 131.94
8231 138. A(C 15,N 14,C 18) 111.22 0.000263 -0.00 111.22
8232 139. A(B 8,N 14,C 18) 128.03 -0.000504 0.31 128.35
8233 140. A(B 8,N 14,C 15) 120.52 0.000236 -0.23 120.30
8234 141. A(N 13,C 15,N 14) 104.68 -0.000043 -0.02 104.66
8235 142. A(Mn 0,C 15,N 13) 144.00 0.000223 0.18 144.18
8236 143. A(Mn 0,C 15,N 14) 110.02 -0.000195 0.07 110.10
8237 144. A(N 13,C 16,H 17) 122.37 0.000062 0.01 122.38
8238 145. A(H 17,C 16,C 18) 130.44 -0.000040 -0.04 130.41
8239 146. A(N 13,C 16,C 18) 107.19 -0.000022 0.03 107.21
8240 147. A(C 16,C 18,H 19) 130.48 -0.000021 0.05 130.54
8241 148. A(N 14,C 18,H 19) 122.56 0.000236 -0.06 122.50
8242 149. A(N 14,C 18,C 16) 106.96 -0.000216 0.01 106.97
8243 150. A(C 22,C 20,C 23) 110.85 0.000038 -0.01 110.84
8244 151. A(C 21,C 20,C 23) 110.00 0.000011 -0.04 109.97
8245 152. A(N 13,C 20,C 23) 107.62 -0.000047 -0.01 107.61
8246 153. A(C 21,C 20,C 22) 108.56 0.000016 -0.01 108.55
8247 154. A(N 13,C 20,C 22) 108.12 -0.000073 0.05 108.17
8248 155. A(N 13,C 20,C 21) 111.68 0.000055 0.03 111.70
8249 156. A(H 31,C 21,H 32) 107.81 -0.000034 0.15 107.96
8250 157. A(H 30,C 21,H 32) 108.19 -0.000022 0.12 108.31
8251 158. A(C 20,C 21,H 32) 108.26 0.000029 -0.07 108.19
8252 159. A(H 30,C 21,H 31) 109.58 -0.000048 0.10 109.68
8253 160. A(C 20,C 21,H 31) 111.68 0.000011 -0.16 111.52
8254 161. A(C 20,C 21,H 30) 111.20 0.000061 -0.13 111.06
8255 162. A(H 28,C 22,H 29) 107.70 -0.000058 0.12 107.82
8256 163. A(H 27,C 22,H 29) 108.61 -0.000080 0.11 108.72
8257 164. A(C 20,C 22,H 29) 112.45 0.000067 -0.11 112.34
8258 165. A(H 27,C 22,H 28) 108.49 -0.000050 0.14 108.62
8259 166. A(C 20,C 22,H 28) 108.97 0.000037 -0.09 108.88
8260 167. A(C 20,C 22,H 27) 110.51 0.000077 -0.15 110.36
8261 168. A(H 25,C 23,H 26) 108.48 -0.000068 0.09 108.58
8262 169. A(H 24,C 23,H 26) 108.16 -0.000057 0.12 108.29
8263 170. A(C 20,C 23,H 26) 111.47 0.000064 -0.12 111.35
8264 171. A(H 24,C 23,H 25) 108.51 -0.000053 0.13 108.64
8265 172. A(C 20,C 23,H 25) 110.48 0.000069 -0.14 110.33
8266 173. A(C 20,C 23,H 24) 109.66 0.000039 -0.07 109.59
8267 174. L(Mn 0,C 42,O 44,C 65, 2) 178.63 0.000424 -0.13 178.50
8268 175. L(Mn 0,C 42,O 44,C 65, 1) 183.52 -0.001125 0.34 183.87
8269 176. L(Mn 0,C 43,O 45,C 65, 2) 181.35 -0.000438 0.13 181.48
8270 177. L(Mn 0,C 43,O 45,C 65, 1) 183.52 -0.001122 0.35 183.86
8271 178. A(C 48,C 47,C 55) 120.07 0.000008 -0.01 120.06
8272 179. A(H 46,C 47,C 55) 120.04 0.000020 -0.00 120.03
8273 180. A(H 46,C 47,C 48) 119.90 -0.000028 0.01 119.90
8274 181. A(H 49,C 48,C 50) 119.30 0.000009 -0.01 119.29
8275 182. A(C 47,C 48,C 50) 121.94 -0.000073 0.00 121.95
8276 183. A(C 47,C 48,H 49) 118.76 0.000064 0.00 118.76
8277 184. A(C 48,C 50,C 51) 116.75 0.000213 0.01 116.75
8278 185. A(B 8,C 50,C 51) 121.14 -0.000018 0.13 121.28
8279 186. A(B 8,C 50,C 48) 122.11 -0.000195 -0.14 121.97
8280 187. A(H 52,C 51,C 53) 118.63 0.000125 -0.09 118.53
8281 188. A(C 50,C 51,C 53) 121.93 -0.000113 -0.03 121.90
8282 189. A(C 50,C 51,H 52) 119.44 -0.000012 0.13 119.57
8283 190. A(H 54,C 53,C 55) 120.03 0.000017 -0.02 120.01
8284 191. A(C 51,C 53,C 55) 119.98 -0.000047 0.04 120.03
8285 192. A(C 51,C 53,H 54) 119.98 0.000030 -0.03 119.96
8286 193. A(C 53,C 55,H 56) 120.30 0.000005 0.00 120.30
8287 194. A(C 47,C 55,H 56) 120.38 -0.000017 0.01 120.39
8288 195. A(C 47,C 55,C 53) 119.33 0.000013 -0.02 119.31
8289 196. A(H 57,C 58,C 59) 120.09 -0.000018 0.00 120.09
8290 197. A(C 59,C 58,C 66) 119.85 0.000057 -0.01 119.84
8291 198. A(H 57,C 58,C 66) 120.06 -0.000039 0.00 120.06
8292 199. A(H 60,C 59,C 61) 120.05 -0.000000 -0.01 120.04
8293 200. A(C 58,C 59,C 61) 119.90 0.000000 0.02 119.92
8294 201. A(C 58,C 59,H 60) 120.05 -0.000000 -0.01 120.04
8295 202. A(H 62,C 61,C 63) 120.06 -0.000038 -0.00 120.06
8296 203. A(C 59,C 61,C 63) 119.85 0.000061 -0.01 119.84
8297 204. A(C 59,C 61,H 62) 120.08 -0.000023 0.01 120.09
8298 205. A(H 64,C 63,C 65) 118.98 0.000110 0.00 118.98
8299 206. A(C 61,C 63,C 65) 121.86 -0.000090 -0.02 121.84
8300 207. A(C 61,C 63,H 64) 119.15 -0.000021 0.01 119.16
8301 208. A(Mn 0,C 65,B 8) 85.17 0.000241 0.01 85.17
8302 209. A(C 63,C 65,C 66) 116.68 0.000050 0.03 116.71
8303 210. A(B 8,C 65,C 66) 121.15 -0.000011 -0.08 121.07
8304 211. A(Mn 0,C 65,C 66) 97.61 -0.000189 0.29 97.90
8305 212. A(B 8,C 65,C 63) 121.15 -0.000013 -0.07 121.08
8306 213. A(Mn 0,C 65,C 63) 97.59 -0.000192 0.28 97.87
8307 214. A(C 65,C 66,H 67) 118.98 0.000116 -0.00 118.97
8308 215. A(C 58,C 66,H 67) 119.15 -0.000036 0.02 119.17
8309 216. A(C 58,C 66,C 65) 121.86 -0.000081 -0.02 121.84
8310 217. A(Mn 0,C 68,O 69) 173.08 0.001833 -0.52 172.57
8311 218. D(Mn 0,C 3,N 2,C 6) -169.17 0.000012 -0.56 -169.74
8312 219. D(N 2,C 3,Mn 0,C 42) 12.76 -0.000045 -0.46 12.30
8313 220. D(N 1,C 3,N 2,B 8) 176.05 -0.000084 1.21 177.26
8314 221. D(N 1,C 3,N 2,C 6) 1.06 -0.000005 0.30 1.37
8315 222. D(Mn 0,C 3,N 1,C 9) -15.23 -0.000190 1.54 -13.69
8316 223. D(N 2,C 3,N 1,C 9) -179.50 -0.000045 0.18 -179.32
8317 224. D(N 1,C 3,Mn 0,C 68) 37.22 0.000377 -1.88 35.34
8318 225. D(N 2,C 3,Mn 0,C 65) 23.88 0.000049 -0.18 23.70
8319 226. D(N 2,C 3,Mn 0,C 68) -158.98 0.000246 -0.49 -159.47
8320 227. D(Mn 0,C 3,N 1,C 4) 163.38 -0.000152 1.04 164.42
8321 228. D(Mn 0,C 3,N 2,B 8) 5.82 -0.000067 0.34 6.16
8322 229. D(N 1,C 3,Mn 0,C 43) -49.49 -0.000434 -1.49 -50.97
8323 230. D(N 2,C 3,Mn 0,C 15) -55.79 0.000244 -0.46 -56.25
8324 231. D(N 2,C 3,Mn 0,C 43) 114.31 -0.000565 -0.10 114.22
8325 232. D(N 1,C 3,Mn 0,C 15) 140.41 0.000375 -1.85 138.56
8326 233. D(N 1,C 3,Mn 0,C 42) -151.03 0.000086 -1.85 -152.89
8327 234. D(N 1,C 3,Mn 0,C 65) -139.92 0.000180 -1.57 -141.49
8328 235. D(N 2,C 3,N 1,C 4) -0.90 -0.000007 -0.31 -1.21
8329 236. D(C 6,C 4,N 1,C 9) 179.24 0.000051 -0.21 179.03
8330 237. D(H 5,C 4,N 1,C 9) -0.99 0.000010 -0.17 -1.16
8331 238. D(C 6,C 4,N 1,C 3) 0.42 0.000019 0.21 0.63
8332 239. D(H 5,C 4,N 1,C 3) -179.81 -0.000022 0.25 -179.56
8333 240. D(H 7,C 6,C 4,H 5) 0.71 -0.000016 0.03 0.74
8334 241. D(N 2,C 6,C 4,H 5) -179.51 0.000021 -0.06 -179.57
8335 242. D(N 2,C 6,C 4,N 1) 0.24 -0.000024 -0.02 0.22
8336 243. D(C 4,C 6,N 2,C 3) -0.84 0.000018 -0.18 -1.02
8337 244. D(H 7,C 6,C 4,N 1) -179.53 -0.000062 0.07 -179.47
8338 245. D(H 7,C 6,N 2,C 3) 178.96 0.000051 -0.26 178.70
8339 246. D(H 7,C 6,N 2,B 8) 4.44 0.000085 -1.21 3.24
8340 247. D(C 4,C 6,N 2,B 8) -175.35 0.000052 -1.13 -176.48
8341 248. D(N 14,B 8,N 2,C 3) 59.96 0.000116 -0.20 59.76
8342 249. D(C 65,B 8,N 2,C 3) -55.24 0.000130 -0.10 -55.34
8343 250. D(C 65,B 8,N 2,C 6) 118.83 0.000089 0.94 119.77
8344 251. D(C 50,B 8,N 2,C 6) -5.07 -0.000061 1.10 -3.96
8345 252. D(N 14,B 8,N 2,C 6) -125.97 0.000075 0.84 -125.13
8346 253. D(C 50,B 8,N 2,C 3) -179.13 -0.000020 0.06 -179.07
8347 254. D(C 12,C 9,N 1,C 4) -66.73 0.000003 0.00 -66.72
8348 255. D(C 12,C 9,N 1,C 3) 111.78 0.000044 -0.52 111.26
8349 256. D(C 11,C 9,N 1,C 4) 53.08 -0.000019 0.01 53.09
8350 257. D(C 11,C 9,N 1,C 3) -128.41 0.000022 -0.52 -128.93
8351 258. D(C 10,C 9,N 1,C 4) 172.45 -0.000010 0.04 172.49
8352 259. D(C 10,C 9,N 1,C 3) -9.04 0.000031 -0.49 -9.53
8353 260. D(H 37,C 10,C 9,N 1) -175.74 0.000017 -0.22 -175.96
8354 261. D(H 38,C 10,C 9,C 12) -53.71 0.000050 -0.25 -53.96
8355 262. D(H 37,C 10,C 9,C 11) -56.63 -0.000033 -0.15 -56.78
8356 263. D(H 37,C 10,C 9,C 12) 64.83 0.000029 -0.20 64.64
8357 264. D(H 38,C 10,C 9,C 11) -175.16 -0.000012 -0.21 -175.37
8358 265. D(H 36,C 10,C 9,C 11) 62.10 -0.000004 -0.13 61.97
8359 266. D(H 36,C 10,C 9,N 1) -57.01 0.000045 -0.20 -57.21
8360 267. D(H 36,C 10,C 9,C 12) -176.44 0.000058 -0.17 -176.61
8361 268. D(H 38,C 10,C 9,N 1) 65.72 0.000037 -0.27 65.44
8362 269. D(H 41,C 11,C 9,C 12) -64.77 -0.000024 -0.14 -64.91
8363 270. D(H 41,C 11,C 9,N 1) 177.48 0.000050 -0.15 177.33
8364 271. D(H 40,C 11,C 9,C 12) 54.56 -0.000031 -0.13 54.44
8365 272. D(H 40,C 11,C 9,C 10) 175.50 0.000011 -0.18 175.31
8366 273. D(H 40,C 11,C 9,N 1) -63.19 0.000044 -0.13 -63.32
8367 274. D(H 39,C 11,C 9,C 10) -62.95 0.000010 -0.22 -63.18
8368 275. D(H 41,C 11,C 9,C 10) 56.16 0.000018 -0.20 55.96
8369 276. D(H 39,C 11,C 9,C 12) 176.11 -0.000032 -0.16 175.95
8370 277. D(H 39,C 11,C 9,N 1) 58.36 0.000043 -0.17 58.19
8371 278. D(H 33,C 12,C 9,C 11) 62.26 0.000051 -0.14 62.12
8372 279. D(H 33,C 12,C 9,C 10) -57.82 -0.000002 -0.10 -57.91
8373 280. D(H 33,C 12,C 9,N 1) -179.68 -0.000046 -0.10 -179.77
8374 281. D(H 35,C 12,C 9,N 1) -60.12 -0.000045 -0.07 -60.19
8375 282. D(H 35,C 12,C 9,C 10) 61.74 -0.000001 -0.07 61.67
8376 283. D(H 35,C 12,C 9,C 11) -178.18 0.000052 -0.12 -178.30
8377 284. D(H 34,C 12,C 9,C 11) -57.48 0.000057 -0.18 -57.66
8378 285. D(H 34,C 12,C 9,C 10) -177.56 0.000004 -0.13 -177.70
8379 286. D(H 34,C 12,C 9,N 1) 60.58 -0.000040 -0.13 60.44
8380 287. D(C 18,N 14,B 8,C 65) -118.82 -0.000083 -0.96 -119.79
8381 288. D(C 18,N 14,B 8,C 50) 5.07 0.000068 -1.13 3.94
8382 289. D(C 18,N 14,B 8,N 2) 125.98 -0.000073 -0.86 125.12
8383 290. D(C 15,N 14,B 8,C 65) 55.22 -0.000130 0.10 55.31
8384 291. D(C 15,N 14,B 8,C 50) 179.11 0.000021 -0.06 179.04
8385 292. D(C 15,N 14,B 8,N 2) -59.98 -0.000120 0.20 -59.78
8386 293. D(N 13,C 15,N 14,C 18) -1.07 0.000001 -0.28 -1.35
8387 294. D(N 13,C 15,N 14,B 8) -176.04 0.000084 -1.20 -177.24
8388 295. D(Mn 0,C 15,N 14,B 8) -5.79 0.000062 -0.33 -6.13
8389 296. D(N 14,C 15,N 13,C 20) 179.50 0.000052 -0.21 179.29
8390 297. D(N 14,C 15,N 13,C 16) 0.91 0.000016 0.27 1.18
8391 298. D(Mn 0,C 15,N 13,C 16) -163.38 0.000159 -1.07 -164.45
8392 299. D(N 14,C 15,Mn 0,C 68) 158.97 -0.000241 0.48 159.45
8393 300. D(N 14,C 15,Mn 0,C 65) -23.89 -0.000046 0.17 -23.72
8394 301. D(N 14,C 15,Mn 0,C 43) -12.69 0.000047 0.42 -12.27
8395 302. D(N 14,C 15,Mn 0,C 42) -114.33 0.000568 0.09 -114.24
8396 303. D(Mn 0,C 15,N 13,C 20) 15.22 0.000196 -1.56 13.66
8397 304. D(N 14,C 15,Mn 0,C 3) 55.78 -0.000242 0.46 56.23
8398 305. D(N 13,C 15,Mn 0,C 68) -37.22 -0.000371 1.86 -35.36
8399 306. D(N 13,C 15,Mn 0,C 65) 139.92 -0.000176 1.55 141.47
8400 307. D(Mn 0,C 15,N 14,C 18) 169.17 -0.000021 0.59 169.76
8401 308. D(N 13,C 15,Mn 0,C 43) 151.12 -0.000083 1.80 152.92
8402 309. D(N 13,C 15,Mn 0,C 42) 49.48 0.000438 1.47 50.95
8403 310. D(N 13,C 15,Mn 0,C 3) -140.42 -0.000372 1.84 -138.58
8404 311. D(H 17,C 16,N 13,C 20) 0.99 -0.000013 0.18 1.17
8405 312. D(C 18,C 16,N 13,C 20) -179.24 -0.000060 0.24 -179.00
8406 313. D(C 18,C 16,N 13,C 15) -0.43 -0.000029 -0.17 -0.60
8407 314. D(H 17,C 16,N 13,C 15) 179.80 0.000018 -0.23 179.57
8408 315. D(H 19,C 18,C 16,H 17) -0.74 0.000012 -0.02 -0.76
8409 316. D(H 19,C 18,C 16,N 13) 179.51 0.000064 -0.09 179.42
8410 317. D(H 19,C 18,N 14,B 8) -4.44 -0.000089 1.22 -3.22
8411 318. D(H 19,C 18,N 14,C 15) -178.93 -0.000049 0.25 -178.68
8412 319. D(N 14,C 18,C 16,N 13) -0.24 0.000032 -0.00 -0.24
8413 320. D(N 14,C 18,C 16,H 17) 179.51 -0.000020 0.06 179.57
8414 321. D(C 16,C 18,N 14,C 15) 0.84 -0.000020 0.18 1.02
8415 322. D(C 16,C 18,N 14,B 8) 175.33 -0.000060 1.14 176.48
8416 323. D(C 23,C 20,N 13,C 16) 66.70 0.000002 -0.05 66.65
8417 324. D(C 23,C 20,N 13,C 15) -111.80 -0.000037 0.47 -111.33
8418 325. D(C 22,C 20,N 13,C 16) -53.10 0.000024 -0.06 -53.15
8419 326. D(C 22,C 20,N 13,C 15) 128.40 -0.000015 0.46 128.86
8420 327. D(C 21,C 20,N 13,C 16) -172.47 0.000019 -0.09 -172.56
8421 328. D(C 21,C 20,N 13,C 15) 9.03 -0.000021 0.43 9.46
8422 329. D(H 32,C 21,C 20,C 23) -64.82 -0.000030 0.17 -64.65
8423 330. D(H 32,C 21,C 20,N 13) 175.76 -0.000014 0.19 175.94
8424 331. D(H 31,C 21,C 20,C 23) 53.72 -0.000046 0.22 53.94
8425 332. D(H 31,C 21,C 20,C 22) 175.18 0.000017 0.18 175.35
8426 333. D(H 31,C 21,C 20,N 13) -65.71 -0.000030 0.24 -65.47
8427 334. D(H 30,C 21,C 20,C 23) 176.46 -0.000056 0.15 176.61
8428 335. D(H 32,C 21,C 20,C 22) 56.64 0.000033 0.12 56.76
8429 336. D(H 30,C 21,C 20,C 22) -62.08 0.000007 0.10 -61.98
8430 337. D(H 30,C 21,C 20,N 13) 57.03 -0.000040 0.17 57.20
8431 338. D(H 28,C 22,C 20,C 23) 64.80 0.000028 0.12 64.91
8432 339. D(H 28,C 22,C 20,C 21) -56.14 -0.000019 0.18 -55.96
8433 340. D(H 28,C 22,C 20,N 13) -177.46 -0.000051 0.12 -177.34
8434 341. D(H 27,C 22,C 20,C 23) -176.09 0.000036 0.14 -175.95
8435 342. D(H 27,C 22,C 20,C 21) 62.98 -0.000011 0.20 63.18
8436 343. D(H 29,C 22,C 20,N 13) 63.20 -0.000045 0.11 63.31
8437 344. D(H 27,C 22,C 20,N 13) -58.34 -0.000043 0.15 -58.20
8438 345. D(H 29,C 22,C 20,C 23) -54.54 0.000035 0.10 -54.44
8439 346. D(H 29,C 22,C 20,C 21) -175.48 -0.000012 0.16 -175.32
8440 347. D(H 26,C 23,C 20,C 22) 57.49 -0.000055 0.16 57.65
8441 348. D(H 26,C 23,C 20,C 21) 177.56 -0.000003 0.11 177.68
8442 349. D(H 26,C 23,C 20,N 13) -60.57 0.000041 0.12 -60.45
8443 350. D(H 25,C 23,C 20,C 22) 178.18 -0.000051 0.10 178.28
8444 351. D(H 25,C 23,C 20,C 21) -61.74 -0.000000 0.05 -61.69
8445 352. D(H 25,C 23,C 20,N 13) 60.13 0.000045 0.06 60.19
8446 353. D(H 24,C 23,C 20,C 22) -62.26 -0.000049 0.13 -62.13
8447 354. D(H 24,C 23,C 20,C 21) 57.82 0.000002 0.08 57.89
8448 355. D(H 24,C 23,C 20,N 13) 179.69 0.000047 0.08 179.77
8449 356. D(C 50,C 48,C 47,C 55) 0.00 0.000000 -0.00 0.00
8450 357. D(C 50,C 48,C 47,H 46) 180.00 -0.000000 0.00 180.00
8451 358. D(H 49,C 48,C 47,C 55) -180.00 0.000001 -0.00 -180.00
8452 359. D(H 49,C 48,C 47,H 46) 0.00 0.000001 -0.00 -0.00
8453 360. D(C 51,C 50,C 48,H 49) 180.00 -0.000001 0.01 180.00
8454 361. D(B 8,C 50,C 48,H 49) -0.00 0.000000 -0.00 -0.01
8455 362. D(B 8,C 50,C 48,C 47) 180.00 0.000001 -0.01 179.99
8456 363. D(C 51,C 50,B 8,C 65) -179.96 0.000001 0.00 -179.96
8457 364. D(C 51,C 50,B 8,N 14) 59.13 0.000026 0.09 59.22
8458 365. D(C 51,C 50,B 8,N 2) -59.05 -0.000022 -0.09 -59.14
8459 366. D(C 48,C 50,B 8,C 65) 0.04 -0.000001 0.01 0.05
8460 367. D(C 51,C 50,C 48,C 47) -0.00 -0.000001 0.00 0.00
8461 368. D(C 48,C 50,B 8,N 14) -120.87 0.000024 0.10 -120.77
8462 369. D(C 48,C 50,B 8,N 2) 120.95 -0.000024 -0.08 120.87
8463 370. D(C 53,C 51,C 50,C 48) -0.00 0.000001 -0.00 -0.00
8464 371. D(C 53,C 51,C 50,B 8) 180.00 -0.000001 0.01 180.01
8465 372. D(H 52,C 51,C 50,C 48) -179.98 0.000002 -0.01 -179.99
8466 373. D(H 52,C 51,C 50,B 8) 0.02 -0.000000 0.00 0.02
8467 374. D(C 55,C 53,C 51,H 52) 179.99 -0.000001 0.00 179.99
8468 375. D(C 55,C 53,C 51,C 50) 0.00 -0.000000 0.00 0.00
8469 376. D(H 54,C 53,C 51,H 52) -0.01 -0.000001 0.00 -0.01
8470 377. D(H 54,C 53,C 51,C 50) -180.00 0.000000 -0.00 -180.00
8471 378. D(H 56,C 55,C 53,H 54) -0.00 -0.000000 0.00 -0.00
8472 379. D(H 56,C 55,C 53,C 51) 180.00 -0.000000 -0.00 180.00
8473 380. D(C 47,C 55,C 53,H 54) 180.00 -0.000001 0.00 180.00
8474 381. D(C 47,C 55,C 53,C 51) -0.00 -0.000001 0.00 -0.00
8475 382. D(H 56,C 55,C 47,C 48) 180.00 0.000000 0.00 180.00
8476 383. D(H 56,C 55,C 47,H 46) 0.00 0.000000 -0.00 -0.00
8477 384. D(C 53,C 55,C 47,C 48) 0.00 0.000000 -0.00 -0.00
8478 385. D(C 53,C 55,C 47,H 46) -180.00 0.000001 -0.00 -180.00
8479 386. D(C 61,C 59,C 58,C 66) -0.02 -0.000018 0.04 0.02
8480 387. D(C 61,C 59,C 58,H 57) 179.29 -0.000043 0.04 179.34
8481 388. D(H 60,C 59,C 58,C 66) -179.72 0.000035 -0.09 -179.81
8482 389. D(H 60,C 59,C 58,H 57) -0.40 0.000010 -0.09 -0.48
8483 390. D(C 63,C 61,C 59,H 60) 179.72 -0.000034 0.09 179.80
8484 391. D(C 63,C 61,C 59,C 58) 0.02 0.000019 -0.04 -0.02
8485 392. D(H 62,C 61,C 59,H 60) 0.40 -0.000010 0.09 0.49
8486 393. D(H 62,C 61,C 59,C 58) -179.29 0.000043 -0.04 -179.33
8487 394. D(C 65,C 63,C 61,H 62) 179.79 0.000033 -0.02 179.77
8488 395. D(C 65,C 63,C 61,C 59) 0.48 0.000056 -0.02 0.46
8489 396. D(H 64,C 63,C 61,H 62) -1.50 -0.000031 -0.05 -1.55
8490 397. D(H 64,C 63,C 61,C 59) 179.19 -0.000007 -0.05 179.13
8491 398. D(C 66,C 65,C 63,C 61) -0.93 -0.000126 0.08 -0.86
8492 399. D(B 8,C 65,C 63,H 64) -11.07 0.000081 -0.56 -11.62
8493 400. D(B 8,C 65,C 63,C 61) 167.64 0.000016 -0.59 167.05
8494 401. D(Mn 0,C 65,C 63,C 61) -103.44 0.000182 -0.42 -103.86
8495 402. D(C 66,C 65,B 8,C 50) 84.03 0.000078 -0.35 83.68
8496 403. D(C 66,C 65,B 8,N 14) -153.18 0.000004 -0.31 -153.49
8497 404. D(C 63,C 65,B 8,C 50) -84.04 -0.000078 0.34 -83.70
8498 405. D(C 63,C 65,B 8,N 14) 38.76 -0.000152 0.37 39.13
8499 406. D(C 63,C 65,B 8,N 2) 153.16 -0.000000 0.30 153.46
8500 407. D(Mn 0,C 65,B 8,C 50) -179.99 0.000001 -0.00 -179.99
8501 408. D(Mn 0,C 65,B 8,N 14) -57.19 -0.000072 0.03 -57.16
8502 409. D(Mn 0,C 65,B 8,N 2) 57.21 0.000079 -0.04 57.16
8503 410. D(C 66,C 65,Mn 0,C 43) -12.74 0.000212 -0.21 -12.96
8504 411. D(C 66,C 65,Mn 0,C 42) -105.58 -0.000178 0.05 -105.53
8505 412. D(C 66,C 65,Mn 0,C 15) 165.20 0.000025 -0.19 165.01
8506 413. D(C 66,C 65,Mn 0,C 3) 76.46 0.000008 0.03 76.48
8507 414. D(C 63,C 65,Mn 0,C 43) 105.60 0.000179 -0.05 105.55
8508 415. D(C 66,C 65,B 8,N 2) -38.78 0.000155 -0.39 -39.17
8509 416. D(C 63,C 65,Mn 0,C 42) 12.76 -0.000211 0.21 12.98
8510 417. D(C 63,C 65,Mn 0,C 15) -76.46 -0.000008 -0.02 -76.48
8511 418. D(C 63,C 65,Mn 0,C 3) -165.20 -0.000024 0.19 -165.01
8512 419. D(Mn 0,C 65,C 63,H 64) 77.85 0.000247 -0.38 77.47
8513 420. D(B 8,C 65,Mn 0,C 43) -133.57 0.000195 -0.13 -133.70
8514 421. D(B 8,C 65,Mn 0,C 42) 133.59 -0.000195 0.13 133.72
8515 422. D(B 8,C 65,Mn 0,C 15) 44.37 0.000007 -0.10 44.27
8516 423. D(C 66,C 65,C 63,H 64) -179.64 -0.000061 0.11 -179.53
8517 424. D(B 8,C 65,Mn 0,C 3) -44.37 -0.000009 0.11 -44.26
8518 425. D(H 67,C 66,C 65,C 63) 179.63 0.000061 -0.11 179.52
8519 426. D(H 67,C 66,C 65,B 8) 11.06 -0.000081 0.55 11.61
8520 427. D(H 67,C 66,C 65,Mn 0) -77.88 -0.000249 0.38 -77.50
8521 428. D(C 58,C 66,C 65,C 63) 0.93 0.000128 -0.08 0.85
8522 429. D(C 58,C 66,C 65,B 8) -167.64 -0.000014 0.59 -167.05
8523 430. D(C 58,C 66,C 65,Mn 0) 103.42 -0.000183 0.41 103.83
8524 431. D(H 67,C 66,C 58,C 59) -179.17 0.000006 0.06 -179.12
8525 432. D(H 67,C 66,C 58,H 57) 1.51 0.000031 0.05 1.56
8526 433. D(C 65,C 66,C 58,C 59) -0.48 -0.000058 0.03 -0.45
8527 434. D(C 65,C 66,C 58,H 57) -179.80 -0.000033 0.02 -179.77
8528 435. D(O 69,C 68,C 65,C 66) -59.01 -0.000003 -0.06 -59.06
8529 436. D(O 69,C 68,C 65,C 63) 58.99 -0.000002 0.06 59.05
8530 437. D(O 69,C 68,C 65,B 8) 179.99 -0.000003 0.00 180.00
8531 438. D(O 69,C 68,Mn 0,C 43) -46.53 -0.000150 0.12 -46.41
8532 439. D(O 69,C 68,Mn 0,C 42) 46.48 0.000152 -0.10 46.38
8533 440. D(O 69,C 68,Mn 0,C 15) 135.01 0.000029 0.05 135.06
8534 441. D(O 69,C 68,Mn 0,C 3) -135.04 -0.000027 -0.04 -135.08
8535 ----------------------------------------------------------------------------
8536
8537 *************************************************************
8538 * GEOMETRY OPTIMIZATION CYCLE 5 *
8539 *************************************************************
8540---------------------------------
8541CARTESIAN COORDINATES (ANGSTROEM)
8542---------------------------------
8543 Mn 1.179628 -0.000006 0.745227
8544 N 0.673481 -2.655518 -1.194530
8545 N -0.926962 -1.253548 -0.766726
8546 C 0.410320 -1.449081 -0.583155
8547 C -0.503181 -3.190619 -1.715857
8548 H -0.528159 -4.136142 -2.231594
8549 C -1.498350 -2.312486 -1.442776
8550 H -2.551858 -2.355812 -1.666987
8551 B -1.632953 -0.000725 -0.151004
8552 C 1.939612 -3.450654 -1.343355
8553 C 3.155903 -2.659453 -0.892439
8554 C 2.110947 -3.806625 -2.830791
8555 C 1.793955 -4.721095 -0.490131
8556 N 0.672211 2.655334 -1.194285
8557 N -0.927363 1.252232 -0.766921
8558 C 0.409787 1.448647 -0.583048
8559 C -0.504621 3.189294 -1.716432
8560 H -0.530064 4.134675 -2.232386
8561 C -1.499317 2.310601 -1.443408
8562 H -2.552913 2.353221 -1.667540
8563 C 1.937625 3.451800 -1.342457
8564 C 3.154480 2.662719 -0.889337
8565 C 2.110159 3.806302 -2.830121
8566 C 1.789439 4.723065 -0.490868
8567 H 2.698493 5.327529 -0.572314
8568 H 1.636855 4.460738 0.560809
8569 H 0.942369 5.330046 -0.825214
8570 H 2.142865 2.895924 -3.437370
8571 H 3.053496 4.346109 -2.958486
8572 H 1.305214 4.446553 -3.200803
8573 H 3.242837 1.726053 -1.442458
8574 H 3.121141 2.455677 0.179944
8575 H 4.046064 3.265233 -1.088837
8576 H 2.703571 -5.324648 -0.572033
8577 H 0.947121 -5.329372 -0.822680
8578 H 1.642432 -4.457680 0.561418
8579 H 3.242571 -1.723323 -1.446737
8580 H 4.048132 -3.261001 -1.091940
8581 H 3.123119 -2.451053 0.176590
8582 H 2.141822 -2.896918 -3.439135
8583 H 1.306443 -4.448371 -3.199841
8584 H 3.054836 -4.345374 -2.959558
8585 C 1.527804 1.303355 1.941902
8586 C 1.528072 -1.303537 1.941798
8587 O 1.831692 2.124279 2.705920
8588 O 1.832010 -2.124712 2.705528
8589 H -6.283594 0.000967 1.053669
8590 C -5.559195 0.000122 0.242336
8591 C -4.190746 0.000121 0.529615
8592 H -3.874353 0.001002 1.570585
8593 C -3.219292 -0.000928 -0.483324
8594 C -3.688431 -0.001982 -1.812257
8595 H -2.974181 -0.003031 -2.634174
8596 C -5.051326 -0.002054 -2.113322
8597 H -5.378403 -0.002939 -3.150645
8598 C -5.995040 -0.000978 -1.082884
8599 H -7.057663 -0.001007 -1.312404
8600 H -1.321273 -2.151214 4.123706
8601 C -1.329609 -1.208869 3.582333
8602 C -1.332643 -0.000110 4.281119
8603 H -1.334632 0.000038 5.368116
8604 C -1.329358 1.208431 3.582023
8605 H -1.320776 2.150936 4.123113
8606 C -1.322637 1.203393 2.187893
8607 H -1.334516 2.151243 1.654301
8608 C -1.328636 -0.000500 1.446216
8609 C -1.322965 -1.204219 2.188220
8610 H -1.335301 -2.152156 1.654780
8611 C 2.903701 0.000361 0.403878
8612 O 4.068771 0.000636 0.327183
8613
8614----------------------------
8615CARTESIAN COORDINATES (A.U.)
8616----------------------------
8617 NO LB ZA FRAG MASS X Y Z
8618 0 Mn 25.0000 0 54.940 2.229173 -0.000010 1.408274
8619 1 N 7.0000 0 14.007 1.272694 -5.018202 -2.257335
8620 2 N 7.0000 0 14.007 -1.751704 -2.368863 -1.448903
8621 3 C 6.0000 0 12.011 0.775393 -2.738366 -1.102003
8622 4 C 6.0000 0 12.011 -0.950875 -6.029396 -3.242500
8623 5 H 1.0000 0 1.008 -0.998077 -7.816176 -4.217102
8624 6 C 6.0000 0 12.011 -2.831471 -4.369966 -2.726452
8625 7 H 1.0000 0 1.008 -4.822312 -4.451840 -3.150149
8626 8 B 5.0000 0 10.810 -3.085834 -0.001370 -0.285356
8627 9 C 6.0000 0 12.011 3.665336 -6.520792 -2.538574
8628 10 C 6.0000 0 12.011 5.963792 -5.025638 -1.686465
8629 11 C 6.0000 0 12.011 3.989112 -7.193479 -5.349420
8630 12 C 6.0000 0 12.011 3.390084 -8.921576 -0.926213
8631 13 N 7.0000 0 14.007 1.270295 5.017853 -2.256871
8632 14 N 7.0000 0 14.007 -1.752461 2.366376 -1.449270
8633 15 C 6.0000 0 12.011 0.774386 2.737546 -1.101801
8634 16 C 6.0000 0 12.011 -0.953596 6.026892 -3.243586
8635 17 H 1.0000 0 1.008 -1.001676 7.813404 -4.218599
8636 18 C 6.0000 0 12.011 -2.833299 4.366403 -2.727646
8637 19 H 1.0000 0 1.008 -4.824307 4.446944 -3.151193
8638 20 C 6.0000 0 12.011 3.661580 6.522957 -2.536876
8639 21 C 6.0000 0 12.011 5.961103 5.031809 -1.680604
8640 22 C 6.0000 0 12.011 3.987623 7.192869 -5.348154
8641 23 C 6.0000 0 12.011 3.381550 8.925299 -0.927606
8642 24 H 1.0000 0 1.008 5.099413 10.067570 -1.081518
8643 25 H 1.0000 0 1.008 3.093208 8.429572 1.059776
8644 26 H 1.0000 0 1.008 1.780820 10.072327 -1.559429
8645 27 H 1.0000 0 1.008 4.049427 5.472503 -6.495688
8646 28 H 1.0000 0 1.008 5.770272 8.212956 -5.590729
8647 29 H 1.0000 0 1.008 2.466498 8.402766 -6.048640
8648 30 H 1.0000 0 1.008 6.128074 3.261767 -2.725851
8649 31 H 1.0000 0 1.008 5.898103 4.640557 0.340045
8650 32 H 1.0000 0 1.008 7.645953 6.170395 -2.057604
8651 33 H 1.0000 0 1.008 5.109010 -10.062127 -1.080986
8652 34 H 1.0000 0 1.008 1.789799 -10.071053 -1.554640
8653 35 H 1.0000 0 1.008 3.103747 -8.423795 1.060927
8654 36 H 1.0000 0 1.008 6.127570 -3.256608 -2.733936
8655 37 H 1.0000 0 1.008 7.649861 -6.162399 -2.063467
8656 38 H 1.0000 0 1.008 5.901839 -4.631819 0.333707
8657 39 H 1.0000 0 1.008 4.047457 -5.474381 -6.499023
8658 40 H 1.0000 0 1.008 2.468820 -8.406203 -6.046824
8659 41 H 1.0000 0 1.008 5.772804 -8.211567 -5.592753
8660 42 C 6.0000 0 12.011 2.887132 2.462985 3.669663
8661 43 C 6.0000 0 12.011 2.887637 -2.463328 3.669467
8662 44 O 8.0000 0 15.999 3.461397 4.014305 5.113448
8663 45 O 8.0000 0 15.999 3.461998 -4.015124 5.112708
8664 46 H 1.0000 0 1.008 -11.874272 0.001828 1.991146
8665 47 C 6.0000 0 12.011 -10.505356 0.000231 0.457949
8666 48 C 6.0000 0 12.011 -7.919362 0.000229 1.000827
8667 49 H 1.0000 0 1.008 -7.321467 0.001893 2.967976
8668 50 C 6.0000 0 12.011 -6.083581 -0.001754 -0.913350
8669 51 C 6.0000 0 12.011 -6.970124 -0.003745 -3.424668
8670 52 H 1.0000 0 1.008 -5.620387 -0.005729 -4.977867
8671 53 C 6.0000 0 12.011 -9.545623 -0.003881 -3.993600
8672 54 H 1.0000 0 1.008 -10.163709 -0.005553 -5.953857
8673 55 C 6.0000 0 12.011 -11.328983 -0.001848 -2.046354
8674 56 H 1.0000 0 1.008 -13.337050 -0.001902 -2.480083
8675 57 H 1.0000 0 1.008 -2.496845 -4.065206 7.792676
8676 58 C 6.0000 0 12.011 -2.512596 -2.284432 6.769628
8677 59 C 6.0000 0 12.011 -2.518330 -0.000207 8.090143
8678 60 H 1.0000 0 1.008 -2.522089 0.000071 10.144269
8679 61 C 6.0000 0 12.011 -2.512122 2.283603 6.769042
8680 62 H 1.0000 0 1.008 -2.495905 4.064679 7.791554
8681 63 C 6.0000 0 12.011 -2.499422 2.274083 4.134519
8682 64 H 1.0000 0 1.008 -2.521870 4.065260 3.126176
8683 65 C 6.0000 0 12.011 -2.510759 -0.000946 2.732953
8684 66 C 6.0000 0 12.011 -2.500042 -2.275645 4.135136
8685 67 H 1.0000 0 1.008 -2.523354 -4.066986 3.127081
8686 68 C 6.0000 0 12.011 5.487200 0.000682 0.763218
8687 69 O 8.0000 0 15.999 7.688862 0.001202 0.618287
8688
8689--------------------------------
8690INTERNAL COORDINATES (ANGSTROEM)
8691--------------------------------
8692 Mn 0 0 0 0.000000000000 0.00000000 0.00000000
8693 N 1 0 0 3.327249441219 0.00000000 0.00000000
8694 N 2 1 0 2.170242135899 58.78066191 0.00000000
8695 C 3 2 1 1.363911297910 37.89566834 6.18871336
8696 C 2 1 3 1.393789006224 130.76002757 350.69004826
8697 H 5 2 1 1.077322643427 122.38340094 188.01237547
8698 C 5 2 1 1.355009073433 107.20794569 8.20029936
8699 H 7 5 2 1.077973268410 130.52678466 180.53024428
8700 B 3 2 1 1.564322537143 158.08924134 359.82508723
8701 C 2 1 3 1.502490923039 110.60510622 179.32502289
8702 C 10 2 1 1.519437210975 111.69064061 345.08433731
8703 C 10 2 1 1.539004655953 108.17708475 225.67969490
8704 C 10 2 1 1.537279094800 107.60971188 105.86865638
8705 N 1 2 3 3.327161254185 105.89714007 296.82361179
8706 N 9 3 2 1.564325466224 106.43512073 64.28167321
8707 C 15 9 3 1.363949553455 120.29496549 300.21549361
8708 C 14 1 2 1.393802387495 130.75960407 72.42893046
8709 H 17 14 1 1.077312596079 122.38040033 172.01832224
8710 C 17 14 1 1.355014369060 107.21155453 351.84918627
8711 H 19 17 14 1.078014574487 130.53607244 179.42553241
8712 C 14 1 2 1.502526371885 110.61555055 243.81294968
8713 C 21 14 1 1.519441932657 111.70205733 14.83513455
8714 C 21 14 1 1.539021122910 108.17020201 134.23904407
8715 C 21 14 1 1.537295260471 107.61040971 254.04448751
8716 H 24 21 14 1.094709737005 109.59410190 179.77106125
8717 H 24 21 14 1.094587323263 110.33376005 60.18867010
8718 H 24 21 14 1.094413712708 111.34695027 299.55288522
8719 H 23 21 14 1.094810197090 110.36271625 301.80362392
8720 H 23 21 14 1.094419639270 108.88199221 182.66374570
8721 H 23 21 14 1.093279784998 112.33949673 63.30976124
8722 H 22 21 14 1.091372056268 111.06370139 57.19996908
8723 H 22 21 14 1.089651358700 111.51913913 294.53326576
8724 H 22 21 14 1.094415541793 108.18973265 175.94458156
8725 H 13 10 2 1.094708568286 109.59580254 180.22544523
8726 H 13 10 2 1.094403073961 111.34581086 60.44130578
8727 H 13 10 2 1.094578505954 110.33072112 299.80767119
8728 H 11 10 2 1.091373809679 111.06906428 302.78997591
8729 H 11 10 2 1.094410344221 108.19738389 184.03812696
8730 H 11 10 2 1.089645520974 111.50955926 65.44415772
8731 H 12 10 2 1.094807422831 110.36442112 58.19063089
8732 H 12 10 2 1.093280581386 112.33983481 296.68110619
8733 H 12 10 2 1.094421210709 108.88030399 177.33054071
8734 C 1 2 3 1.803332576875 173.25259269 126.24311544
8735 C 1 2 3 1.803438772786 80.75398530 117.92863374
8736 O 43 1 44 1.161889096698 175.95280022 72.81170298
8737 O 44 1 2 1.161891005655 175.95937920 106.03188065
8738 H 9 3 2 4.804133700521 122.40293252 212.27489989
8739 C 47 9 3 1.087665548012 33.71756681 288.54696626
8740 C 48 47 9 1.398277967863 119.90413225 0.00000000
8741 H 49 48 47 1.087991060679 118.76206698 0.00000000
8742 C 49 48 47 1.403484549120 121.94641940 180.00087993
8743 C 51 49 48 1.409309693726 116.75364284 0.00000000
8744 H 52 51 49 1.088899301166 119.56521938 180.01282204
8745 C 52 51 49 1.395752133022 121.90067779 0.00000000
8746 H 54 52 51 1.087667104174 119.95721464 180.00345997
8747 C 48 47 9 1.395051778718 120.03468927 180.00389344
8748 H 56 48 47 1.087127994003 120.39351679 0.00000000
8749 H 46 44 1 3.457619162908 92.08931366 157.60898817
8750 C 58 46 44 1.086815862490 78.23113445 342.84574289
8751 C 59 58 46 1.396213255039 120.09054370 249.04832321
8752 H 60 59 58 1.086998860889 120.04018402 359.51514058
8753 C 60 59 58 1.396179195675 119.91940251 179.33709561
8754 H 62 60 59 1.086815081225 120.09227587 180.66602329
8755 C 62 60 59 1.394154994215 119.84101919 0.00000000
8756 H 64 62 60 1.087787578101 119.16455230 179.13233408
8757 C 64 62 60 1.414029545288 121.84073345 0.46071748
8758 C 59 58 46 1.394136789298 120.06455307 68.36773492
8759 H 67 59 58 1.087793577659 119.17100465 1.56239336
8760 C 1 2 3 1.757540352356 92.07243975 204.07287269
8761 O 69 1 2 1.167591454012 172.56710121 232.98609974
8762
8763---------------------------
8764INTERNAL COORDINATES (A.U.)
8765---------------------------
8766 Mn 0 0 0 0.000000000000 0.00000000 0.00000000
8767 N 1 0 0 6.287590223146 0.00000000 0.00000000
8768 N 2 1 0 4.101163281145 58.78066191 0.00000000
8769 C 3 2 1 2.577418824011 37.89566834 6.18871336
8770 C 2 1 3 2.633879510233 130.76002757 350.69004826
8771 H 5 2 1 2.035844753949 122.38340094 188.01237547
8772 C 5 2 1 2.560596057767 107.20794569 8.20029936
8773 H 7 5 2 2.037074256982 130.52678466 180.53024428
8774 B 3 2 1 2.956141180320 158.08924134 359.82508723
8775 C 2 1 3 2.839296363247 110.60510622 179.32502289
8776 C 10 2 1 2.871320206432 111.69064061 345.08433731
8777 C 10 2 1 2.908297318581 108.17708475 225.67969490
8778 C 10 2 1 2.905036480575 107.60971188 105.86865638
8779 N 1 2 3 6.287423573804 105.89714007 296.82361179
8780 N 9 3 2 2.956146715483 106.43512073 64.28167321
8781 C 15 9 3 2.577491116514 120.29496549 300.21549361
8782 C 14 1 2 2.633904797172 130.75960407 72.42893046
8783 H 17 14 1 2.035825767213 122.38040033 172.01832224
8784 C 17 14 1 2.560606065052 107.21155453 351.84918627
8785 H 19 17 14 2.037152314156 130.53607244 179.42553241
8786 C 14 1 2 2.839363351857 110.61555055 243.81294968
8787 C 21 14 1 2.871329129117 111.70205733 14.83513455
8788 C 21 14 1 2.908328436620 108.17020201 134.23904407
8789 C 21 14 1 2.905067029265 107.61040971 254.04448751
8790 H 24 21 14 2.068701599076 109.59410190 179.77106125
8791 H 24 21 14 2.068470270629 110.33376005 60.18867010
8792 H 24 21 14 2.068142194226 111.34695027 299.55288522
8793 H 23 21 14 2.068891441124 110.36271625 301.80362392
8794 H 23 21 14 2.068153393806 108.88199221 182.66374570
8795 H 23 21 14 2.065999381399 112.33949673 63.30976124
8796 H 22 21 14 2.062394296560 111.06370139 57.19996908
8797 H 22 21 14 2.059142649398 111.51913913 294.53326576
8798 H 22 21 14 2.068145650696 108.18973265 175.94458156
8799 H 13 10 2 2.068699390518 109.59580254 180.22544523
8800 H 13 10 2 2.068122089908 111.34581086 60.44130578
8801 H 13 10 2 2.068453608330 110.33072112 299.80767119
8802 H 11 10 2 2.062397610028 111.06906428 302.78997591
8803 H 11 10 2 2.068135828707 108.19738389 184.03812696
8804 H 11 10 2 2.059131617695 111.50955926 65.44415772
8805 H 12 10 2 2.068886198535 110.36442112 58.19063089
8806 H 12 10 2 2.066000886353 112.33983481 296.68110619
8807 H 12 10 2 2.068156363394 108.88030399 177.33054071
8808 C 1 2 3 3.407804698672 173.25259269 126.24311544
8809 C 1 2 3 3.408005379861 80.75398530 117.92863374
8810 O 43 1 44 2.195652190749 175.95280022 72.81170298
8811 O 44 1 2 2.195655798154 175.95937920 106.03188065
8812 H 9 3 2 9.078497004726 122.40293252 212.27489989
8813 C 47 9 3 2.055390011044 33.71756681 288.54696626
8814 C 48 47 9 2.642362418356 119.90413225 0.00000000
8815 H 49 48 47 2.056005140838 118.76206698 0.00000000
8816 C 49 48 47 2.652201431026 121.94641940 180.00087993
8817 C 51 49 48 2.663209359023 116.75364284 0.00000000
8818 H 52 51 49 2.057721466622 119.56521938 180.01282204
8819 C 52 51 49 2.637589282248 121.90067779 0.00000000
8820 H 54 52 51 2.055392951764 119.95721464 180.00345997
8821 C 48 47 9 2.636265804417 120.03468927 180.00389344
8822 H 56 48 47 2.054374181184 120.39351679 0.00000000
8823 H 46 44 1 6.533953293294 92.08931366 157.60898817
8824 C 58 46 44 2.053784338108 78.23113445 342.84574289
8825 C 59 58 46 2.638460676575 120.09054370 249.04832321
8826 H 60 59 58 2.054130154965 120.04018402 359.51514058
8827 C 60 59 58 2.638396313704 119.91940251 179.33709561
8828 H 62 60 59 2.053782861730 120.09227587 180.66602329
8829 C 62 60 59 2.634571127304 119.84101919 0.00000000
8830 H 64 62 60 2.055620614493 119.16455230 179.13233408
8831 C 64 62 60 2.672128585868 121.84073345 0.46071748
8832 C 59 58 46 2.634536724998 120.06455307 68.36773492
8833 H 67 59 58 2.055631952014 119.17100465 1.56239336
8834 C 1 2 3 3.321269935268 92.07243975 204.07287269
8835 O 69 1 2 2.206428084390 172.56710121 232.98609974
8836
8837
8838
8839 ************************************************************
8840 * Program running with 16 parallel MPI-processes *
8841 * working on a common directory *
8842 ************************************************************
8843 One Electron integrals ... done
8844 Pre-screening matrix ... done
8845
8846
8847 ************************************************************
8848 * Program running with 16 parallel MPI-processes *
8849 * working on a common directory *
8850 ************************************************************
8851
8852Diagonalization of the overlap matrix:
8853Smallest eigenvalue ... 4.355e-06
8854Time for diagonalization ... 0.311 sec
8855Threshold for overlap eigenvalues ... 1.000e-08
8856Number of eigenvalues below threshold ... 0
8857Time for construction of square roots ... 0.287 sec
8858Total time needed ... 0.605 sec
8859
8860-------------------
8861DFT GRID GENERATION
8862-------------------
8863
8864General Integration Accuracy IntAcc ... 5.010
8865Radial Grid Type RadialGrid ... Gauss-Chebyshev
8866Angular Grid (max. acc.) AngularGrid ... Lebedev-434
8867Angular grid pruning method GridPruning ... 3 (G Style)
8868Weight generation scheme WeightScheme... Becke
8869Basis function cutoff BFCut ... 1.0000e-11
8870Integration weight cutoff WCut ... 1.0000e-14
8871Grids for H and He will be reduced by one unit
8872
8873# of grid points (after initial pruning) ... 625848 ( 0.0 sec)
8874# of grid points (after weights+screening) ... 521431 ( 1.6 sec)
8875nearest neighbour list constructed ... 0.0 sec
8876Grid point re-assignment to atoms done ... 0.1 sec
8877Grid point division into batches done ... 3.2 sec
8878Reduced shell lists constructed in 4.6 sec
8879
8880Total number of grid points ... 521431
8881Total number of batches ... 8181
8882Average number of points per batch ... 63
8883Average number of grid points per atom ... 7449
8884Average number of shells per batch ... 273.00 (49.64%)
8885Average number of basis functions per batch ... 680.67 (49.18%)
8886Average number of large shells per batch ... 177.04 (64.85%)
8887Average number of large basis fcns per batch ... 438.68 (64.45%)
8888Maximum spatial batch extension ... 7.40, 16.17, 14.10 au
8889Average spatial batch extension ... 0.06, 0.06, 0.06 au
8890
8891Time for grid setup = 6.309 sec
8892
8893
8894------------------------------------------------------------------------------
8895 CPCM SOLVATION MODEL
8896------------------------------------------------------------------------------
8897CPCM parameters:
8898 Epsilon ... 7.2500
8899 Refrac ... 1.4070
8900 Rsolv ... 1.3000
8901 Surface type ... GEPOL SES
8902 Epsilon function type ... CPCM
8903Solvent: ... THF
8904SMD-CDS solvent descriptors:
8905 Soln ... 1.4050
8906 Soln25 ... 1.4044
8907 Sola ... 0.0000
8908 Solb ... 0.4800
8909 Solg ... 39.4400
8910 Solc ... 0.0000
8911 Solh ... 0.0000
8912Radii:
8913 Radius for Mn used is 3.7228 Bohr (= 1.9700 Ang.)
8914 Radius for N used is 3.5716 Bohr (= 1.8900 Ang.)
8915 Radius for C used is 3.4960 Bohr (= 1.8500 Ang.)
8916 Radius for H used is 2.2677 Bohr (= 1.2000 Ang.)
8917 Radius for B used is 3.6283 Bohr (= 1.9200 Ang.)
8918 Radius for O used is 4.3350 Bohr (= 2.2940 Ang.)
8919Calculating surface ... done! ( 0.5s)
8920GEPOL surface points ... 2338
8921GEPOL Volume ... 4151.5136
8922GEPOL Surface-area ... 1711.8929
8923Calculating surface distance matrix ... done! ( 0.1s)
8924Performing Cholesky decomposition & store ... done! ( 0.3s)
8925Overall time for CPCM initialization ... 0.9s
8926--------------
8927SCF ITERATIONS
8928--------------
8929ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
8930 *** Starting incremental Fock matrix formation ***
8931 0 -2745.9915446361 0.000000000000 0.00646845 0.00002973 0.0161131 0.7000
8932 1 -2745.9920789389 -0.000534302755 0.00586435 0.00002641 0.0112847 0.7000
8933 ***Turning on DIIS***
8934 2 -2745.9924901508 -0.000411211920 0.01501647 0.00006625 0.0078994 0.0000
8935 3 -2745.9934585974 -0.000968446590 0.00306260 0.00001528 0.0006136 0.0000
8936 4 -2745.9933446300 0.000113967440 0.00117142 0.00000492 0.0088987 0.0000
8937 5 -2745.9934441856 -0.000099555628 0.00065657 0.00000325 0.0032303 0.0000
8938 6 -2745.9934631989 -0.000019013335 0.00043371 0.00000362 0.0008277 0.0000
8939 7 -2745.9934642967 -0.000001097808 0.00075995 0.00000198 0.0007461 0.0000
8940 8 -2745.9934649845 -0.000000687800 0.00018519 0.00000123 0.0001009 0.0000
8941 9 -2745.9934649897 -0.000000005220 0.00025061 0.00000120 0.0000987 0.0000
8942 10 -2745.9934649703 0.000000019446 0.00027998 0.00000129 0.0000201 0.0000
8943 11 -2745.9934649227 0.000000047618 0.00040360 0.00000168 0.0000058 0.0000
8944 12 -2745.9934649682 -0.000000045522 0.00026995 0.00000120 0.0000080 0.0000
8945 13 -2745.9934649667 0.000000001473 0.00009460 0.00000050 0.0000044 0.0000
8946 14 -2745.9934651352 -0.000000168444 0.00013906 0.00000093 0.0000024 0.0000
8947 ***DIIS convergence achieved***
8948
8949 *****************************************************
8950 * SUCCESS *
8951 * SCF CONVERGED AFTER 15 CYCLES *
8952 *****************************************************
8953
8954
8955SMD CDS free energy correction energy : -8.02200 Kcal/mol
8956Total Energy after SMD CDS correction = -2746.006249084 Eh
8957Total Energy : -2746.00624908 Eh -74722.62886 eV
8958 Last Energy change ... -7.9587e-08 Tolerance : 1.0000e-08
8959 Last MAX-Density change ... 7.4618e-05 Tolerance : 1.0000e-07
8960 **** THE GBW FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.gbw) ****
8961 **** DENSITY FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.scfp.tmp) ****
8962 **** ENERGY FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.en.tmp) ****
8963Total SCF time: 0 days 0 hours 3 min 24 sec
8964
8965
8966-------------------------------------------------------------------------------
8967 DFT DISPERSION CORRECTION
8968
8969 DFTD3 V3.1 Rev 1
8970 USING Becke-Johnson damping
8971-------------------------------------------------------------------------------
8972------------------------- ----------------
8973Dispersion correction -0.156824849
8974------------------------- ----------------
8975
8976
8977------------------------- --------------------
8978FINAL SINGLE POINT ENERGY -2746.163073933563
8979------------------------- --------------------
8980
8981
8982
8983 ************************************************************
8984 * Program running with 16 parallel MPI-processes *
8985 * working on a common directory *
8986 ************************************************************
8987------------------------------------------------------------------------------
8988 ORCA SCF GRADIENT CALCULATION
8989------------------------------------------------------------------------------
8990
8991Gradient of the Kohn-Sham DFT energy:
8992Kohn-Sham wavefunction type ... RKS
8993Hartree-Fock exchange scaling ... 0.000
8994Number of operators ... 1
8995Number of atoms ... 70
8996Basis set dimensions ... 1384
8997Integral neglect threshold ... 2.5e-11
8998Integral primitive cutoff ... 2.5e-12
8999
9000Nuclear repulsion gradient ... done
9001One Electron Gradient ... done
9002Pre-screening matrix ... done
9003RI-J gradient ... done
9004Exchange-correlation gradient ... done
9005Dispersion correction ... done
9006
9007------------------
9008CARTESIAN GRADIENT
9009------------------
9010
9011 1 Mn : 0.002374869 0.000023578 0.000720708
9012 2 N : 0.000188556 -0.000091967 0.000117884
9013 3 N : 0.000344308 0.000830209 0.000172516
9014 4 C : -0.000314766 0.000070873 0.000350809
9015 5 C : -0.000176227 0.000068704 0.000256375
9016 6 H : -0.000049105 -0.000233213 -0.000163828
9017 7 C : -0.000064106 -0.000567138 -0.000035405
9018 8 H : -0.000141518 -0.000030495 -0.000082743
9019 9 B : 0.000792361 0.000009050 -0.000775232
9020 10 C : -0.000056130 0.000501506 -0.000128138
9021 11 C : 0.000729230 0.000359247 -0.000052179
9022 12 C : 0.000130654 -0.000230848 -0.000827676
9023 13 C : -0.000157628 -0.000656468 0.000398567
9024 14 N : 0.000186637 0.000120009 0.000150933
9025 15 N : 0.000338634 -0.000819919 0.000174148
9026 16 C : -0.000271101 -0.000114558 0.000316871
9027 17 C : -0.000173404 -0.000086378 0.000219336
9028 18 H : -0.000048870 0.000222727 -0.000163801
9029 19 C : -0.000065885 0.000560439 -0.000028096
9030 20 H : -0.000152874 0.000036185 -0.000066008
9031 21 C : -0.000057922 -0.000501317 -0.000107036
9032 22 C : 0.000725038 -0.000333619 -0.000039658
9033 23 C : 0.000129123 0.000233045 -0.000829124
9034 24 C : -0.000144574 0.000658165 0.000395791
9035 25 H : 0.000104625 -0.000105011 -0.000149437
9036 26 H : -0.000044819 -0.000286330 0.000003002
9037 27 H : -0.000099766 -0.000154047 -0.000173868
9038 28 H : -0.000081960 -0.000166651 0.000203221
9039 29 H : 0.000069113 0.000047420 0.000197664
9040 30 H : -0.000174952 -0.000004136 0.000196986
9041 31 H : -0.000253819 0.000043255 -0.000094621
9042 32 H : -0.000275778 -0.000023006 0.000245459
9043 33 H : -0.000126109 0.000170370 -0.000144072
9044 34 H : 0.000105079 0.000108260 -0.000151349
9045 35 H : -0.000091644 0.000155308 -0.000169456
9046 36 H : -0.000043565 0.000292223 -0.000002572
9047 37 H : -0.000245522 -0.000061579 -0.000092200
9048 38 H : -0.000125621 -0.000170475 -0.000145246
9049 39 H : -0.000271880 0.000045233 0.000263615
9050 40 H : -0.000080369 0.000165909 0.000204233
9051 41 H : -0.000179306 0.000003327 0.000198520
9052 42 H : 0.000069535 -0.000049898 0.000195125
9053 43 C : -0.000020665 -0.001109462 -0.000050058
9054 44 C : -0.000007863 0.001099152 -0.000008277
9055 45 O : -0.000454120 0.000172641 -0.000400445
9056 46 O : -0.000461392 -0.000179316 -0.000409644
9057 47 H : -0.000084572 0.000008190 0.000110437
9058 48 C : -0.000126486 -0.000007661 -0.000166505
9059 49 C : 0.000410430 -0.000002037 0.000196567
9060 50 H : 0.000107326 0.000001920 0.000144669
9061 51 C : -0.000897313 -0.000007199 -0.000423056
9062 52 C : 0.000282285 0.000003134 0.000002805
9063 53 H : 0.000001173 -0.000001870 -0.000187829
9064 54 C : 0.000001065 0.000000881 0.000175523
9065 55 H : -0.000060112 0.000000677 -0.000105917
9066 56 C : -0.000047089 -0.000001866 0.000035649
9067 57 H : -0.000108399 0.000000328 -0.000013388
9068 58 H : 0.000045915 -0.000140140 0.000054006
9069 59 C : -0.000165144 0.000287871 0.000092452
9070 60 C : 0.000026070 0.000011599 -0.000062692
9071 61 H : -0.000011486 -0.000001399 0.000117785
9072 62 C : -0.000169072 -0.000318481 0.000099934
9073 63 H : 0.000046672 0.000141455 0.000053961
9074 64 C : 0.000433831 0.000066538 -0.000222901
9075 65 H : -0.000191311 0.000267018 -0.000076612
9076 66 C : -0.000307631 -0.000000741 0.000349516
9077 67 C : 0.000430517 -0.000039199 -0.000216923
9078 68 H : -0.000192846 -0.000268154 -0.000060885
9079 69 C : -0.001190956 -0.000016785 0.000996857
9080 70 O : -0.000140453 -0.000003940 -0.000802279
9081
9082Difference to translation invariance:
9083 : -0.0005330843 0.0000011429 -0.0002172309
9084
9085Norm of the cartesian gradient ... 0.0050584713
9086RMS gradient ... 0.0003490677
9087MAX gradient ... 0.0023748690
9088
9089-------
9090TIMINGS
9091-------
9092
9093Total SCF gradient time ... 60.285 sec
9094
9095One electron gradient .... 2.430 sec ( 4.0%)
9096Prescreening matrices .... 0.742 sec ( 1.2%)
9097RI-J Coulomb gradient .... 10.583 sec ( 17.6%)
9098XC gradient .... 26.006 sec ( 43.1%)
9099CPCM gradient .... 19.553 sec ( 32.4%)
9100 A-Matrix (El+Nuc) .... 0.212 sec ( 0.4%)
9101 Potential .... 19.341 sec ( 32.1%)
9102------------------------------------------------------------------------------
9103 ORCA GEOMETRY RELAXATION STEP
9104------------------------------------------------------------------------------
9105
9106Reading the OPT-File .... done
9107Getting information on internals .... done
9108Copying old internal coords+grads .... done
9109Making the new internal coordinates .... (new redundants).... done
9110Validating the new internal coordinates .... (new redundants).... done
9111Calculating the B-matrix .... done
9112Calculating the G,G- and P matrices .... done
9113Transforming gradient to internals .... done
9114Projecting the internal gradient .... done
9115Number of atoms .... 70
9116Number of internal coordinates .... 441
9117Current Energy .... -2746.163073934 Eh
9118Current gradient norm .... 0.005058471 Eh/bohr
9119Maximum allowed component of the step .... 0.300
9120Current trust radius .... 0.300
9121Updating the Hessian (BFGS) .... done
9122Forming the augmented Hessian .... done
9123Diagonalizing the augmented Hessian .... done
9124Last element of RFO vector .... 0.998340104
9125Lowest eigenvalues of augmented Hessian:
9126 -0.000077796 0.006214181 0.006700164 0.008298005 0.009357631
9127Length of the computed step .... 0.057689489
9128The final length of the internal step .... 0.057689489
9129Converting the step to cartesian space:
9130 Initial RMS(Int)= 0.0027471185
9131Transforming coordinates:
9132 Iter 0: RMS(Cart)= 0.0127327483 RMS(Int)= 0.7915924639
9133 Iter 1: RMS(Cart)= 0.0000891204 RMS(Int)= 0.0000327131
9134 Iter 2: RMS(Cart)= 0.0000297888 RMS(Int)= 0.0000121505
9135 Iter 3: RMS(Cart)= 0.0000148321 RMS(Int)= 0.0000060534
9136 Iter 4: RMS(Cart)= 0.0000073899 RMS(Int)= 0.0000030159
9137 Iter 5: RMS(Cart)= 0.0000036818 RMS(Int)= 0.0000015026
9138 Iter 6: RMS(Cart)= 0.0000018344 RMS(Int)= 0.0000007486
9139 Iter 7: RMS(Cart)= 0.0000009139 RMS(Int)= 0.0000003730
9140 Iter 8: RMS(Cart)= 0.0000004553 RMS(Int)= 0.0000001858
9141 Iter 9: RMS(Cart)= 0.0000002269 RMS(Int)= 0.0000000926
9142 Iter 10: RMS(Cart)= 0.0000001130 RMS(Int)= 0.0000000461
9143 Iter 11: RMS(Cart)= 0.0000000563 RMS(Int)= 0.0000000230
9144done
9145Storing new coordinates .... done
9146
9147 .--------------------.
9148 ----------------------|Geometry convergence|-------------------------
9149 Item value Tolerance Converged
9150 ---------------------------------------------------------------------
9151 Energy change -0.0001881240 0.0000010000 NO
9152 RMS gradient 0.0002011846 0.0000300000 NO
9153 MAX gradient 0.0017673858 0.0001000000 NO
9154 RMS step 0.0027471185 0.0006000000 NO
9155 MAX step 0.0131523130 0.0010000000 NO
9156 ........................................................
9157 Max(Bonds) 0.0043 Max(Angles) 0.34
9158 Max(Dihed) 0.75 Max(Improp) 0.00
9159 ---------------------------------------------------------------------
9160
9161The optimization has not yet converged - more geometry cycles are needed
9162
9163
9164 ---------------------------------------------------------------------------
9165 Redundant Internal Coordinates
9166 (Angstroem and degrees)
9167
9168 Definition Value dE/dq Step New-Value
9169 ----------------------------------------------------------------------------
9170 1. B(C 3,Mn 0) 2.1110 -0.000195 -0.0029 2.1081
9171 2. B(C 3,N 2) 1.3639 -0.000167 0.0002 1.3642
9172 3. B(C 3,N 1) 1.3779 -0.000132 0.0005 1.3783
9173 4. B(C 4,N 1) 1.3938 0.000163 -0.0004 1.3934
9174 5. B(H 5,C 4) 1.0773 0.000283 -0.0002 1.0772
9175 6. B(C 6,C 4) 1.3550 -0.000087 -0.0002 1.3548
9176 7. B(C 6,N 2) 1.3802 0.000580 -0.0008 1.3794
9177 8. B(H 7,C 6) 1.0780 0.000148 -0.0000 1.0780
9178 9. B(B 8,N 2) 1.5643 -0.000351 0.0001 1.5644
9179 10. B(C 9,N 1) 1.5025 -0.000306 0.0001 1.5026
9180 11. B(C 10,C 9) 1.5194 0.000186 -0.0005 1.5189
9181 12. B(C 11,C 9) 1.5390 0.000224 -0.0005 1.5385
9182 13. B(C 12,C 9) 1.5373 0.000151 -0.0003 1.5370
9183 14. B(N 14,B 8) 1.5643 -0.000370 0.0001 1.5644
9184 15. B(C 15,Mn 0) 2.1108 -0.000179 -0.0028 2.1080
9185 16. B(C 15,N 14) 1.3639 -0.000150 0.0002 1.3641
9186 17. B(C 15,N 13) 1.3779 -0.000092 0.0004 1.3783
9187 18. B(C 16,N 13) 1.3938 0.000170 -0.0004 1.3934
9188 19. B(H 17,C 16) 1.0773 0.000274 -0.0001 1.0772
9189 20. B(C 18,C 16) 1.3550 -0.000098 -0.0002 1.3548
9190 21. B(C 18,N 14) 1.3802 0.000560 -0.0008 1.3794
9191 22. B(H 19,C 18) 1.0780 0.000155 -0.0000 1.0780
9192 23. B(C 20,N 13) 1.5025 -0.000298 0.0001 1.5026
9193 24. B(C 21,C 20) 1.5194 0.000156 -0.0005 1.5189
9194 25. B(C 22,C 20) 1.5390 0.000224 -0.0005 1.5385
9195 26. B(C 23,C 20) 1.5373 0.000162 -0.0003 1.5370
9196 27. B(H 24,C 23) 1.0947 0.000046 -0.0000 1.0947
9197 28. B(H 25,C 23) 1.0946 0.000082 0.0000 1.0946
9198 29. B(H 26,C 23) 1.0944 0.000037 -0.0000 1.0944
9199 30. B(H 27,C 22) 1.0948 0.000020 0.0000 1.0948
9200 31. B(H 28,C 22) 1.0944 0.000069 -0.0001 1.0944
9201 32. B(H 29,C 22) 1.0933 0.000050 0.0000 1.0933
9202 33. B(H 30,C 21) 1.0914 -0.000013 -0.0000 1.0914
9203 34. B(H 31,C 21) 1.0897 0.000261 -0.0002 1.0895
9204 35. B(H 32,C 21) 1.0944 0.000023 -0.0000 1.0944
9205 36. B(H 33,C 12) 1.0947 0.000045 -0.0000 1.0947
9206 37. B(H 34,C 12) 1.0944 0.000029 -0.0000 1.0944
9207 38. B(H 35,C 12) 1.0946 0.000078 0.0000 1.0946
9208 39. B(H 36,C 10) 1.0914 -0.000028 0.0000 1.0914
9209 40. B(H 37,C 10) 1.0944 0.000023 -0.0000 1.0944
9210 41. B(H 38,C 10) 1.0896 0.000282 -0.0002 1.0894
9211 42. B(H 39,C 11) 1.0948 0.000019 0.0000 1.0948
9212 43. B(H 40,C 11) 1.0933 0.000053 0.0000 1.0933
9213 44. B(H 41,C 11) 1.0944 0.000070 -0.0001 1.0944
9214 45. B(C 42,Mn 0) 1.8033 -0.001057 0.0011 1.8044
9215 46. B(C 43,Mn 0) 1.8034 -0.001022 0.0011 1.8045
9216 47. B(O 44,C 42) 1.1619 -0.000256 0.0003 1.1622
9217 48. B(O 45,C 43) 1.1619 -0.000259 0.0003 1.1622
9218 49. B(C 47,H 46) 1.0877 0.000131 -0.0000 1.0876
9219 50. B(C 48,C 47) 1.3983 0.000209 -0.0003 1.3980
9220 51. B(H 49,C 48) 1.0880 0.000169 -0.0001 1.0879
9221 52. B(C 50,C 48) 1.4035 -0.000071 0.0001 1.4036
9222 53. B(C 50,B 8) 1.6208 0.000475 -0.0004 1.6203
9223 54. B(C 51,C 50) 1.4093 0.000023 -0.0003 1.4091
9224 55. B(H 52,C 51) 1.0889 0.000150 -0.0000 1.0889
9225 56. B(C 53,C 51) 1.3958 0.000153 -0.0001 1.3956
9226 57. B(H 54,C 53) 1.0877 0.000119 -0.0000 1.0876
9227 58. B(C 55,C 53) 1.3973 0.000141 -0.0003 1.3970
9228 59. B(C 55,C 47) 1.3951 0.000041 -0.0001 1.3949
9229 60. B(H 56,C 55) 1.0871 0.000101 -0.0000 1.0871
9230 61. B(C 58,H 57) 1.0868 0.000150 -0.0000 1.0868
9231 62. B(C 59,C 58) 1.3962 -0.000036 -0.0001 1.3962
9232 63. B(H 60,C 59) 1.0870 0.000119 -0.0000 1.0870
9233 64. B(C 61,C 59) 1.3962 -0.000042 -0.0001 1.3961
9234 65. B(H 62,C 61) 1.0868 0.000150 -0.0000 1.0868
9235 66. B(C 63,C 61) 1.3942 0.000188 -0.0002 1.3940
9236 67. B(H 64,C 63) 1.0878 0.000271 -0.0001 1.0877
9237 68. B(C 65,C 63) 1.4140 0.000133 -0.0002 1.4138
9238 69. B(C 65,B 8) 1.6260 0.000186 -0.0001 1.6259
9239 70. B(C 65,Mn 0) 2.6044 -0.000091 -0.0043 2.6000
9240 71. B(C 66,C 65) 1.4141 0.000134 -0.0002 1.4138
9241 72. B(C 66,C 58) 1.3941 0.000176 -0.0002 1.3940
9242 73. B(H 67,C 66) 1.0878 0.000265 -0.0001 1.0877
9243 74. B(C 68,Mn 0) 1.7575 -0.001333 0.0016 1.7591
9244 75. B(O 69,C 68) 1.1676 -0.000081 0.0002 1.1678
9245 76. A(C 3,Mn 0,C 42) 169.76 -0.000382 0.18 169.94
9246 77. A(C 15,Mn 0,C 65) 79.53 -0.000124 0.14 79.67
9247 78. A(C 3,Mn 0,C 68) 103.62 -0.000199 0.07 103.68
9248 79. A(C 42,Mn 0,C 43) 92.57 0.000049 -0.10 92.47
9249 80. A(C 43,Mn 0,C 68) 86.53 0.000566 -0.24 86.29
9250 81. A(C 3,Mn 0,C 15) 86.69 -0.000129 -0.01 86.68
9251 82. A(C 15,Mn 0,C 42) 89.54 -0.000023 0.09 89.63
9252 83. A(C 42,Mn 0,C 68) 86.52 0.000571 -0.24 86.28
9253 84. A(C 3,Mn 0,C 65) 79.53 -0.000121 0.13 79.66
9254 85. A(C 42,Mn 0,C 65) 90.43 -0.000255 0.05 90.48
9255 86. A(C 3,Mn 0,C 43) 89.53 -0.000024 0.09 89.62
9256 87. A(C 43,Mn 0,C 65) 90.42 -0.000253 0.05 90.47
9257 88. A(C 15,Mn 0,C 43) 169.75 -0.000382 0.19 169.94
9258 89. A(C 15,Mn 0,C 68) 103.62 -0.000195 0.06 103.67
9259 90. A(C 3,N 1,C 4) 109.93 0.000131 -0.01 109.92
9260 91. A(C 3,N 1,C 9) 131.93 -0.000215 0.12 132.05
9261 92. A(C 4,N 1,C 9) 118.11 0.000085 -0.11 118.00
9262 93. A(C 3,N 2,B 8) 120.29 -0.000036 -0.06 120.22
9263 94. A(C 6,N 2,B 8) 128.35 0.000092 0.08 128.43
9264 95. A(C 3,N 2,C 6) 111.21 -0.000061 0.03 111.24
9265 96. A(N 1,C 3,N 2) 104.66 0.000044 -0.03 104.62
9266 97. A(Mn 0,C 3,N 1) 144.16 -0.000216 0.10 144.26
9267 98. A(Mn 0,C 3,N 2) 110.10 0.000179 -0.03 110.06
9268 99. A(N 1,C 4,C 6) 107.21 -0.000066 0.02 107.23
9269 100. A(H 5,C 4,C 6) 130.41 -0.000005 -0.01 130.39
9270 101. A(N 1,C 4,H 5) 122.38 0.000071 -0.01 122.37
9271 102. A(N 2,C 6,C 4) 106.97 -0.000052 0.00 106.97
9272 103. A(N 2,C 6,H 7) 122.50 0.000073 -0.03 122.48
9273 104. A(C 4,C 6,H 7) 130.53 -0.000021 0.02 130.55
9274 105. A(C 50,B 8,C 65) 112.62 -0.000100 0.00 112.62
9275 106. A(N 14,B 8,C 50) 111.15 0.000088 0.01 111.16
9276 107. A(N 2,B 8,C 65) 107.60 -0.000101 0.03 107.63
9277 108. A(N 14,B 8,C 65) 107.59 -0.000103 0.04 107.63
9278 109. A(N 2,B 8,N 14) 106.44 0.000129 -0.09 106.34
9279 110. A(N 2,B 8,C 50) 111.16 0.000089 0.00 111.16
9280 111. A(N 1,C 9,C 10) 111.69 -0.000001 0.06 111.75
9281 112. A(C 11,C 9,C 12) 110.84 0.000008 -0.02 110.83
9282 113. A(N 1,C 9,C 12) 107.61 -0.000127 0.05 107.66
9283 114. A(N 1,C 9,C 11) 108.18 0.000040 -0.01 108.17
9284 115. A(C 10,C 9,C 12) 109.97 0.000111 -0.05 109.92
9285 116. A(C 10,C 9,C 11) 108.55 -0.000031 -0.03 108.52
9286 117. A(H 36,C 10,H 37) 108.31 0.000249 -0.01 108.30
9287 118. A(H 37,C 10,H 38) 107.97 0.000283 -0.02 107.95
9288 119. A(C 9,C 10,H 38) 111.51 -0.000212 -0.01 111.50
9289 120. A(C 9,C 10,H 37) 108.20 -0.000231 0.01 108.21
9290 121. A(C 9,C 10,H 36) 111.07 -0.000282 0.01 111.08
9291 122. A(H 36,C 10,H 38) 109.67 0.000218 0.02 109.69
9292 123. A(H 39,C 11,H 40) 108.72 0.000263 -0.00 108.72
9293 124. A(H 40,C 11,H 41) 107.82 0.000238 -0.01 107.81
9294 125. A(H 39,C 11,H 41) 108.62 0.000261 -0.01 108.61
9295 126. A(C 9,C 11,H 41) 108.88 -0.000173 -0.00 108.88
9296 127. A(C 9,C 11,H 40) 112.34 -0.000267 0.01 112.35
9297 128. A(C 9,C 11,H 39) 110.36 -0.000291 0.01 110.37
9298 129. A(C 9,C 12,H 33) 109.60 -0.000174 0.00 109.60
9299 130. A(H 33,C 12,H 35) 108.64 0.000265 -0.01 108.62
9300 131. A(H 34,C 12,H 35) 108.58 0.000258 -0.01 108.57
9301 132. A(C 9,C 12,H 35) 110.33 -0.000311 0.01 110.34
9302 133. A(H 33,C 12,H 34) 108.29 0.000230 -0.01 108.28
9303 134. A(C 9,C 12,H 34) 111.35 -0.000242 0.01 111.36
9304 135. A(C 15,N 13,C 16) 109.93 0.000123 -0.01 109.92
9305 136. A(C 16,N 13,C 20) 118.10 0.000045 -0.10 118.00
9306 137. A(C 15,N 13,C 20) 131.94 -0.000167 0.11 132.05
9307 138. A(C 15,N 14,C 18) 111.22 -0.000040 0.03 111.25
9308 139. A(B 8,N 14,C 18) 128.34 0.000062 0.09 128.43
9309 140. A(B 8,N 14,C 15) 120.29 -0.000026 -0.07 120.23
9310 141. A(N 13,C 15,N 14) 104.66 0.000021 -0.03 104.63
9311 142. A(Mn 0,C 15,N 13) 144.17 -0.000181 0.10 144.27
9312 143. A(Mn 0,C 15,N 14) 110.09 0.000166 -0.03 110.06
9313 144. A(N 13,C 16,H 17) 122.38 0.000066 -0.01 122.37
9314 145. A(H 17,C 16,C 18) 130.41 -0.000012 -0.01 130.40
9315 146. A(N 13,C 16,C 18) 107.21 -0.000054 0.02 107.23
9316 147. A(C 16,C 18,H 19) 130.54 -0.000016 0.02 130.56
9317 148. A(N 14,C 18,H 19) 122.50 0.000071 -0.03 122.47
9318 149. A(N 14,C 18,C 16) 106.97 -0.000055 0.00 106.97
9319 150. A(C 22,C 20,C 23) 110.84 0.000006 -0.02 110.83
9320 151. A(C 21,C 20,C 23) 109.97 0.000103 -0.05 109.92
9321 152. A(N 13,C 20,C 23) 107.61 -0.000120 0.04 107.65
9322 153. A(C 21,C 20,C 22) 108.55 -0.000027 -0.03 108.52
9323 154. A(N 13,C 20,C 22) 108.17 0.000034 -0.01 108.16
9324 155. A(N 13,C 20,C 21) 111.70 0.000003 0.06 111.76
9325 156. A(H 31,C 21,H 32) 107.96 0.000285 -0.02 107.94
9326 157. A(H 30,C 21,H 32) 108.31 0.000254 -0.02 108.29
9327 158. A(C 20,C 21,H 32) 108.19 -0.000226 0.01 108.20
9328 159. A(H 30,C 21,H 31) 109.68 0.000227 0.01 109.69
9329 160. A(C 20,C 21,H 31) 111.52 -0.000232 -0.00 111.52
9330 161. A(C 20,C 21,H 30) 111.06 -0.000282 0.01 111.07
9331 162. A(H 28,C 22,H 29) 107.82 0.000238 -0.01 107.81
9332 163. A(H 27,C 22,H 29) 108.72 0.000261 -0.00 108.71
9333 164. A(C 20,C 22,H 29) 112.34 -0.000262 0.01 112.35
9334 165. A(H 27,C 22,H 28) 108.62 0.000263 -0.01 108.61
9335 166. A(C 20,C 22,H 28) 108.88 -0.000179 0.00 108.88
9336 167. A(C 20,C 22,H 27) 110.36 -0.000291 0.01 110.37
9337 168. A(H 25,C 23,H 26) 108.58 0.000256 -0.01 108.57
9338 169. A(H 24,C 23,H 26) 108.29 0.000231 -0.01 108.28
9339 170. A(C 20,C 23,H 26) 111.35 -0.000250 0.01 111.36
9340 171. A(H 24,C 23,H 25) 108.64 0.000259 -0.01 108.62
9341 172. A(C 20,C 23,H 25) 110.33 -0.000300 0.01 110.34
9342 173. A(C 20,C 23,H 24) 109.59 -0.000169 0.00 109.60
9343 174. L(Mn 0,C 42,O 44,C 65, 2) 178.50 0.000412 -0.08 178.42
9344 175. L(Mn 0,C 42,O 44,C 65, 1) 183.87 -0.000663 0.18 184.04
9345 176. L(Mn 0,C 43,O 45,C 65, 2) 181.48 -0.000423 0.08 181.56
9346 177. L(Mn 0,C 43,O 45,C 65, 1) 183.86 -0.000672 0.18 184.04
9347 178. A(C 48,C 47,C 55) 120.06 -0.000031 0.00 120.06
9348 179. A(H 46,C 47,C 55) 120.03 0.000027 -0.00 120.03
9349 180. A(H 46,C 47,C 48) 119.90 0.000003 0.00 119.91
9350 181. A(H 49,C 48,C 50) 119.29 -0.000018 0.00 119.29
9351 182. A(C 47,C 48,C 50) 121.95 -0.000099 0.02 121.96
9352 183. A(C 47,C 48,H 49) 118.76 0.000118 -0.02 118.75
9353 184. A(C 48,C 50,C 51) 116.75 0.000281 -0.04 116.72
9354 185. A(B 8,C 50,C 51) 121.28 0.000423 -0.02 121.26
9355 186. A(B 8,C 50,C 48) 121.97 -0.000704 0.06 122.03
9356 187. A(H 52,C 51,C 53) 118.53 0.000010 -0.03 118.50
9357 188. A(C 50,C 51,C 53) 121.90 -0.000257 0.03 121.93
9358 189. A(C 50,C 51,H 52) 119.57 0.000246 0.00 119.57
9359 190. A(H 54,C 53,C 55) 120.01 -0.000068 0.01 120.02
9360 191. A(C 51,C 53,C 55) 120.03 0.000108 -0.00 120.03
9361 192. A(C 51,C 53,H 54) 119.96 -0.000040 -0.00 119.95
9362 193. A(C 53,C 55,H 56) 120.30 0.000003 0.00 120.30
9363 194. A(C 47,C 55,H 56) 120.39 -0.000001 0.01 120.40
9364 195. A(C 47,C 55,C 53) 119.31 -0.000002 -0.01 119.30
9365 196. A(H 57,C 58,C 59) 120.09 -0.000021 0.00 120.09
9366 197. A(C 59,C 58,C 66) 119.84 0.000087 -0.01 119.83
9367 198. A(H 57,C 58,C 66) 120.06 -0.000066 0.01 120.07
9368 199. A(H 60,C 59,C 61) 120.04 0.000013 -0.00 120.04
9369 200. A(C 58,C 59,C 61) 119.92 -0.000022 0.01 119.93
9370 201. A(C 58,C 59,H 60) 120.04 0.000009 -0.00 120.04
9371 202. A(H 62,C 61,C 63) 120.06 -0.000072 0.01 120.07
9372 203. A(C 59,C 61,C 63) 119.84 0.000098 -0.02 119.83
9373 204. A(C 59,C 61,H 62) 120.09 -0.000026 0.01 120.10
9374 205. A(H 64,C 63,C 65) 118.98 0.000130 -0.02 118.96
9375 206. A(C 61,C 63,C 65) 121.84 -0.000128 0.02 121.86
9376 207. A(C 61,C 63,H 64) 119.16 -0.000004 0.01 119.17
9377 208. A(Mn 0,C 65,B 8) 85.17 0.000049 -0.01 85.16
9378 209. A(C 63,C 65,C 66) 116.71 0.000075 -0.01 116.70
9379 210. A(B 8,C 65,C 66) 121.07 -0.000037 -0.02 121.05
9380 211. A(Mn 0,C 65,C 66) 97.91 -0.000045 0.12 98.02
9381 212. A(B 8,C 65,C 63) 121.07 -0.000032 -0.02 121.06
9382 213. A(Mn 0,C 65,C 63) 97.87 -0.000044 0.12 97.99
9383 214. A(C 65,C 66,H 67) 118.98 0.000137 -0.02 118.95
9384 215. A(C 58,C 66,H 67) 119.17 -0.000026 0.01 119.18
9385 216. A(C 58,C 66,C 65) 121.84 -0.000112 0.01 121.85
9386 217. A(Mn 0,C 68,O 69) 172.57 0.001767 -0.34 172.23
9387 218. D(Mn 0,C 3,N 2,C 6) -169.73 0.000169 -0.50 -170.23
9388 219. D(N 2,C 3,Mn 0,C 42) 12.30 0.000032 -0.11 12.19
9389 220. D(N 1,C 3,N 2,B 8) 177.25 0.000105 0.18 177.44
9390 221. D(N 1,C 3,N 2,C 6) 1.37 0.000167 -0.33 1.04
9391 222. D(Mn 0,C 3,N 1,C 9) -13.68 -0.000143 0.75 -12.93
9392 223. D(N 2,C 3,N 1,C 9) -179.32 -0.000233 0.53 -178.79
9393 224. D(N 1,C 3,Mn 0,C 68) 35.34 0.000237 -0.45 34.90
9394 225. D(N 2,C 3,Mn 0,C 65) 23.70 -0.000015 -0.01 23.69
9395 226. D(N 2,C 3,Mn 0,C 68) -159.47 0.000315 -0.21 -159.68
9396 227. D(Mn 0,C 3,N 1,C 4) 164.42 -0.000108 0.55 164.97
9397 228. D(Mn 0,C 3,N 2,B 8) 6.16 0.000108 0.02 6.17
9398 229. D(N 1,C 3,Mn 0,C 43) -50.97 -0.000345 -0.22 -51.19
9399 230. D(N 2,C 3,Mn 0,C 15) -56.25 0.000085 -0.15 -56.41
9400 231. D(N 2,C 3,Mn 0,C 43) 114.22 -0.000266 0.02 114.23
9401 232. D(N 1,C 3,Mn 0,C 15) 138.56 0.000006 -0.39 138.17
9402 233. D(N 1,C 3,Mn 0,C 42) -152.89 -0.000046 -0.35 -153.24
9403 234. D(N 1,C 3,Mn 0,C 65) -141.49 -0.000093 -0.25 -141.74
9404 235. D(N 2,C 3,N 1,C 4) -1.21 -0.000198 0.32 -0.89
9405 236. D(C 6,C 4,N 1,C 9) 179.03 0.000178 -0.37 178.67
9406 237. D(H 5,C 4,N 1,C 9) -1.16 0.000059 -0.19 -1.35
9407 238. D(C 6,C 4,N 1,C 3) 0.63 0.000155 -0.20 0.43
9408 239. D(H 5,C 4,N 1,C 3) -179.56 0.000036 -0.03 -179.58
9409 240. D(H 7,C 6,C 4,H 5) 0.74 0.000039 -0.02 0.72
9410 241. D(N 2,C 6,C 4,H 5) -179.57 0.000084 -0.20 -179.77
9411 242. D(N 2,C 6,C 4,N 1) 0.22 -0.000048 -0.01 0.21
9412 243. D(C 4,C 6,N 2,C 3) -1.02 -0.000077 0.22 -0.80
9413 244. D(H 7,C 6,C 4,N 1) -179.47 -0.000093 0.17 -179.30
9414 245. D(H 7,C 6,N 2,C 3) 178.70 -0.000037 0.06 178.76
9415 246. D(H 7,C 6,N 2,B 8) 3.23 0.000039 -0.50 2.74
9416 247. D(C 4,C 6,N 2,B 8) -176.49 -0.000001 -0.33 -176.82
9417 248. D(N 14,B 8,N 2,C 3) 59.76 -0.000140 0.07 59.83
9418 249. D(C 65,B 8,N 2,C 3) -55.34 -0.000036 0.05 -55.29
9419 250. D(C 65,B 8,N 2,C 6) 119.77 -0.000118 0.65 120.42
9420 251. D(C 50,B 8,N 2,C 6) -3.96 0.000018 0.62 -3.34
9421 252. D(N 14,B 8,N 2,C 6) -125.13 -0.000222 0.67 -124.46
9422 253. D(C 50,B 8,N 2,C 3) -179.07 0.000100 0.02 -179.05
9423 254. D(C 12,C 9,N 1,C 4) -66.72 -0.000059 0.19 -66.54
9424 255. D(C 12,C 9,N 1,C 3) 111.26 -0.000022 -0.03 111.23
9425 256. D(C 11,C 9,N 1,C 4) 53.09 -0.000099 0.19 53.27
9426 257. D(C 11,C 9,N 1,C 3) -128.93 -0.000062 -0.03 -128.96
9427 258. D(C 10,C 9,N 1,C 4) 172.49 -0.000112 0.18 172.67
9428 259. D(C 10,C 9,N 1,C 3) -9.53 -0.000075 -0.03 -9.56
9429 260. D(H 37,C 10,C 9,N 1) -175.96 -0.000017 -0.05 -176.02
9430 261. D(H 38,C 10,C 9,C 12) -53.96 -0.000007 -0.10 -54.05
9431 262. D(H 37,C 10,C 9,C 11) -56.78 0.000012 -0.05 -56.82
9432 263. D(H 37,C 10,C 9,C 12) 64.64 0.000070 -0.12 64.52
9433 264. D(H 38,C 10,C 9,C 11) -175.37 -0.000065 -0.02 -175.40
9434 265. D(H 36,C 10,C 9,C 11) 61.97 0.000007 -0.05 61.93
9435 266. D(H 36,C 10,C 9,N 1) -57.21 -0.000021 -0.06 -57.27
9436 267. D(H 36,C 10,C 9,C 12) -176.61 0.000065 -0.12 -176.73
9437 268. D(H 38,C 10,C 9,N 1) 65.44 -0.000093 -0.03 65.41
9438 269. D(H 41,C 11,C 9,C 12) -64.91 -0.000067 -0.04 -64.95
9439 270. D(H 41,C 11,C 9,N 1) 177.33 0.000059 -0.08 177.25
9440 271. D(H 40,C 11,C 9,C 12) 54.44 -0.000052 -0.04 54.40
9441 272. D(H 40,C 11,C 9,C 10) 175.31 0.000070 -0.13 175.18
9442 273. D(H 40,C 11,C 9,N 1) -63.32 0.000073 -0.08 -63.40
9443 274. D(H 39,C 11,C 9,C 10) -63.18 0.000016 -0.12 -63.30
9444 275. D(H 41,C 11,C 9,C 10) 55.96 0.000055 -0.13 55.83
9445 276. D(H 39,C 11,C 9,C 12) 175.95 -0.000105 -0.03 175.92
9446 277. D(H 39,C 11,C 9,N 1) 58.19 0.000020 -0.07 58.12
9447 278. D(H 33,C 12,C 9,C 11) 62.12 0.000019 -0.06 62.06
9448 279. D(H 33,C 12,C 9,C 10) -57.91 -0.000019 0.02 -57.89
9449 280. D(H 33,C 12,C 9,N 1) -179.77 -0.000004 -0.06 -179.83
9450 281. D(H 35,C 12,C 9,N 1) -60.19 0.000020 -0.06 -60.26
9451 282. D(H 35,C 12,C 9,C 10) 61.67 0.000005 0.01 61.68
9452 283. D(H 35,C 12,C 9,C 11) -178.30 0.000044 -0.07 -178.37
9453 284. D(H 34,C 12,C 9,C 11) -57.66 -0.000000 -0.07 -57.73
9454 285. D(H 34,C 12,C 9,C 10) -177.70 -0.000039 0.02 -177.68
9455 286. D(H 34,C 12,C 9,N 1) 60.44 -0.000024 -0.06 60.38
9456 287. D(C 18,N 14,B 8,C 65) -119.79 0.000113 -0.65 -120.44
9457 288. D(C 18,N 14,B 8,C 50) 3.94 -0.000025 -0.62 3.32
9458 289. D(C 18,N 14,B 8,N 2) 125.11 0.000216 -0.67 124.45
9459 290. D(C 15,N 14,B 8,C 65) 55.31 0.000032 -0.03 55.28
9460 291. D(C 15,N 14,B 8,C 50) 179.04 -0.000106 0.00 179.05
9461 292. D(C 15,N 14,B 8,N 2) -59.78 0.000135 -0.04 -59.83
9462 293. D(N 13,C 15,N 14,C 18) -1.35 -0.000161 0.29 -1.06
9463 294. D(N 13,C 15,N 14,B 8) -177.23 -0.000098 -0.24 -177.47
9464 295. D(Mn 0,C 15,N 14,B 8) -6.13 -0.000096 -0.04 -6.17
9465 296. D(N 14,C 15,N 13,C 20) 179.29 0.000211 -0.46 178.83
9466 297. D(N 14,C 15,N 13,C 16) 1.18 0.000178 -0.26 0.92
9467 298. D(Mn 0,C 15,N 13,C 16) -164.45 0.000096 -0.54 -164.99
9468 299. D(N 14,C 15,Mn 0,C 68) 159.45 -0.000328 0.24 159.69
9469 300. D(N 14,C 15,Mn 0,C 65) -23.72 0.000004 0.04 -23.68
9470 301. D(N 14,C 15,Mn 0,C 43) -12.27 -0.000031 0.13 -12.14
9471 302. D(N 14,C 15,Mn 0,C 42) -114.24 0.000259 0.01 -114.23
9472 303. D(Mn 0,C 15,N 13,C 20) 13.66 0.000129 -0.74 12.92
9473 304. D(N 14,C 15,Mn 0,C 3) 56.23 -0.000093 0.17 56.40
9474 305. D(N 13,C 15,Mn 0,C 68) -35.36 -0.000258 0.53 -34.84
9475 306. D(N 13,C 15,Mn 0,C 65) 141.47 0.000074 0.32 141.79
9476 307. D(Mn 0,C 15,N 14,C 18) 169.75 -0.000160 0.49 170.24
9477 308. D(N 13,C 15,Mn 0,C 43) 152.92 0.000039 0.41 153.33
9478 309. D(N 13,C 15,Mn 0,C 42) 50.95 0.000329 0.30 51.24
9479 310. D(N 13,C 15,Mn 0,C 3) -138.58 -0.000023 0.46 -138.12
9480 311. D(H 17,C 16,N 13,C 20) 1.16 -0.000053 0.18 1.34
9481 312. D(C 18,C 16,N 13,C 20) -179.00 -0.000151 0.30 -178.70
9482 313. D(C 18,C 16,N 13,C 15) -0.60 -0.000129 0.13 -0.47
9483 314. D(H 17,C 16,N 13,C 15) 179.57 -0.000030 0.01 179.58
9484 315. D(H 19,C 18,C 16,H 17) -0.76 -0.000035 0.02 -0.74
9485 316. D(H 19,C 18,C 16,N 13) 179.43 0.000074 -0.12 179.30
9486 317. D(H 19,C 18,N 14,B 8) -3.22 -0.000031 0.51 -2.71
9487 318. D(H 19,C 18,N 14,C 15) -178.68 0.000045 -0.06 -178.74
9488 319. D(N 14,C 18,C 16,N 13) -0.24 0.000026 0.05 -0.19
9489 320. D(N 14,C 18,C 16,H 17) 179.57 -0.000083 0.19 179.76
9490 321. D(C 16,C 18,N 14,C 15) 1.02 0.000087 -0.22 0.80
9491 322. D(C 16,C 18,N 14,B 8) 176.48 0.000012 0.35 176.84
9492 323. D(C 23,C 20,N 13,C 16) 66.65 0.000045 -0.11 66.54
9493 324. D(C 23,C 20,N 13,C 15) -111.33 0.000009 0.10 -111.23
9494 325. D(C 22,C 20,N 13,C 16) -53.15 0.000086 -0.12 -53.27
9495 326. D(C 22,C 20,N 13,C 15) 128.86 0.000050 0.10 128.96
9496 327. D(C 21,C 20,N 13,C 16) -172.56 0.000095 -0.11 -172.66
9497 328. D(C 21,C 20,N 13,C 15) 9.46 0.000060 0.11 9.57
9498 329. D(H 32,C 21,C 20,C 23) -64.65 -0.000066 0.13 -64.51
9499 330. D(H 32,C 21,C 20,N 13) 175.94 0.000015 0.07 176.02
9500 331. D(H 31,C 21,C 20,C 23) 53.94 0.000003 0.12 54.06
9501 332. D(H 31,C 21,C 20,C 22) 175.35 0.000058 0.05 175.40
9502 333. D(H 31,C 21,C 20,N 13) -65.47 0.000084 0.05 -65.41
9503 334. D(H 30,C 21,C 20,C 23) 176.61 -0.000071 0.14 176.75
9504 335. D(H 32,C 21,C 20,C 22) 56.76 -0.000012 0.06 56.83
9505 336. D(H 30,C 21,C 20,C 22) -61.98 -0.000016 0.07 -61.91
9506 337. D(H 30,C 21,C 20,N 13) 57.20 0.000010 0.08 57.28
9507 338. D(H 28,C 22,C 20,C 23) 64.91 0.000065 0.02 64.93
9508 339. D(H 28,C 22,C 20,C 21) -55.96 -0.000050 0.11 -55.85
9509 340. D(H 28,C 22,C 20,N 13) -177.34 -0.000057 0.06 -177.27
9510 341. D(H 27,C 22,C 20,C 23) -175.95 0.000102 0.01 -175.94
9511 342. D(H 27,C 22,C 20,C 21) 63.18 -0.000012 0.10 63.28
9512 343. D(H 29,C 22,C 20,N 13) 63.31 -0.000072 0.07 63.37
9513 344. D(H 27,C 22,C 20,N 13) -58.20 -0.000020 0.05 -58.14
9514 345. D(H 29,C 22,C 20,C 23) -54.44 0.000050 0.03 -54.42
9515 346. D(H 29,C 22,C 20,C 21) -175.32 -0.000064 0.11 -175.20
9516 347. D(H 26,C 23,C 20,C 22) 57.65 -0.000000 0.06 57.70
9517 348. D(H 26,C 23,C 20,C 21) 177.68 0.000037 -0.02 177.65
9518 349. D(H 26,C 23,C 20,N 13) -60.45 0.000027 0.05 -60.40
9519 350. D(H 25,C 23,C 20,C 22) 178.28 -0.000046 0.06 178.35
9520 351. D(H 25,C 23,C 20,C 21) -61.69 -0.000008 -0.02 -61.70
9521 352. D(H 25,C 23,C 20,N 13) 60.19 -0.000018 0.06 60.24
9522 353. D(H 24,C 23,C 20,C 22) -62.13 -0.000019 0.06 -62.08
9523 354. D(H 24,C 23,C 20,C 21) 57.89 0.000019 -0.02 57.87
9524 355. D(H 24,C 23,C 20,N 13) 179.77 0.000009 0.05 179.82
9525 356. D(C 50,C 48,C 47,C 55) 0.00 0.000001 -0.00 0.00
9526 357. D(C 50,C 48,C 47,H 46) -180.00 0.000005 -0.01 -180.01
9527 358. D(H 49,C 48,C 47,C 55) 180.00 -0.000002 0.01 180.00
9528 359. D(H 49,C 48,C 47,H 46) -0.00 0.000002 -0.00 -0.01
9529 360. D(C 51,C 50,C 48,H 49) -180.00 0.000003 -0.01 -180.01
9530 361. D(B 8,C 50,C 48,H 49) -0.01 -0.000000 0.00 -0.00
9531 362. D(B 8,C 50,C 48,C 47) 179.99 -0.000004 0.01 180.00
9532 363. D(C 51,C 50,B 8,C 65) -179.96 -0.000001 0.01 -179.95
9533 364. D(C 51,C 50,B 8,N 14) 59.22 0.000139 -0.05 59.17
9534 365. D(C 51,C 50,B 8,N 2) -59.14 -0.000137 0.05 -59.08
9535 366. D(C 48,C 50,B 8,C 65) 0.05 0.000002 -0.01 0.04
9536 367. D(C 51,C 50,C 48,C 47) 0.00 -0.000001 -0.00 -0.00
9537 368. D(C 48,C 50,B 8,N 14) -120.77 0.000142 -0.06 -120.83
9538 369. D(C 48,C 50,B 8,N 2) 120.87 -0.000134 0.04 120.91
9539 370. D(C 53,C 51,C 50,C 48) -0.00 -0.000000 0.00 -0.00
9540 371. D(C 53,C 51,C 50,B 8) -179.99 0.000003 -0.01 -180.00
9541 372. D(H 52,C 51,C 50,C 48) -179.99 -0.000000 0.00 -179.98
9542 373. D(H 52,C 51,C 50,B 8) 0.02 0.000003 -0.01 0.01
9543 374. D(C 55,C 53,C 51,H 52) 179.99 0.000001 -0.00 179.99
9544 375. D(C 55,C 53,C 51,C 50) 0.00 0.000000 -0.00 0.00
9545 376. D(H 54,C 53,C 51,H 52) -0.01 -0.000001 0.00 -0.01
9546 377. D(H 54,C 53,C 51,C 50) -180.00 -0.000001 0.00 -180.00
9547 378. D(H 56,C 55,C 53,H 54) -0.00 -0.000001 0.00 0.00
9548 379. D(H 56,C 55,C 53,C 51) 180.00 -0.000002 0.00 180.00
9549 380. D(C 47,C 55,C 53,H 54) 180.00 0.000001 -0.00 180.00
9550 381. D(C 47,C 55,C 53,C 51) -0.00 -0.000000 -0.00 -0.00
9551 382. D(H 56,C 55,C 47,C 48) 180.00 0.000001 -0.00 180.00
9552 383. D(H 56,C 55,C 47,H 46) -0.00 -0.000003 0.01 0.01
9553 384. D(C 53,C 55,C 47,C 48) -0.00 -0.000001 0.00 0.00
9554 385. D(C 53,C 55,C 47,H 46) 180.00 -0.000005 0.01 180.01
9555 386. D(C 61,C 59,C 58,C 66) 0.02 0.000014 -0.03 -0.01
9556 387. D(C 61,C 59,C 58,H 57) 179.34 -0.000007 0.01 179.35
9557 388. D(H 60,C 59,C 58,C 66) -179.81 0.000006 -0.04 -179.84
9558 389. D(H 60,C 59,C 58,H 57) -0.48 -0.000015 0.01 -0.48
9559 390. D(C 63,C 61,C 59,H 60) 179.80 -0.000006 0.04 179.84
9560 391. D(C 63,C 61,C 59,C 58) -0.02 -0.000015 0.03 0.01
9561 392. D(H 62,C 61,C 59,H 60) 0.49 0.000016 -0.01 0.48
9562 393. D(H 62,C 61,C 59,C 58) -179.33 0.000007 -0.01 -179.35
9563 394. D(C 65,C 63,C 61,H 62) 179.78 0.000018 -0.04 179.74
9564 395. D(C 65,C 63,C 61,C 59) 0.46 0.000040 -0.08 0.38
9565 396. D(H 64,C 63,C 61,H 62) -1.55 -0.000079 0.17 -1.39
9566 397. D(H 64,C 63,C 61,C 59) 179.13 -0.000057 0.12 179.25
9567 398. D(C 66,C 65,C 63,C 61) -0.86 -0.000063 0.12 -0.73
9568 399. D(B 8,C 65,C 63,H 64) -11.62 0.000066 -0.33 -11.95
9569 400. D(B 8,C 65,C 63,C 61) 167.05 -0.000033 -0.13 166.92
9570 401. D(Mn 0,C 65,C 63,C 61) -103.86 -0.000007 -0.07 -103.93
9571 402. D(C 66,C 65,B 8,C 50) 83.68 0.000021 -0.14 83.54
9572 403. D(C 66,C 65,B 8,N 14) -153.49 -0.000005 -0.10 -153.59
9573 404. D(C 63,C 65,B 8,C 50) -83.70 -0.000023 0.13 -83.58
9574 405. D(C 63,C 65,B 8,N 14) 39.13 -0.000049 0.17 39.29
9575 406. D(C 63,C 65,B 8,N 2) 153.46 -0.000000 0.10 153.55
9576 407. D(Mn 0,C 65,B 8,C 50) -179.99 -0.000001 -0.00 -180.00
9577 408. D(Mn 0,C 65,B 8,N 14) -57.16 -0.000027 0.03 -57.13
9578 409. D(Mn 0,C 65,B 8,N 2) 57.17 0.000022 -0.03 57.13
9579 410. D(C 66,C 65,Mn 0,C 43) -12.96 -0.000003 -0.08 -13.04
9580 411. D(C 66,C 65,Mn 0,C 42) -105.53 -0.000049 0.02 -105.52
9581 412. D(C 66,C 65,Mn 0,C 15) 165.01 -0.000072 -0.06 164.95
9582 413. D(C 66,C 65,Mn 0,C 3) 76.48 0.000017 0.00 76.48
9583 414. D(C 63,C 65,Mn 0,C 43) 105.55 0.000054 -0.04 105.51
9584 415. D(C 66,C 65,B 8,N 2) -39.16 0.000044 -0.17 -39.33
9585 416. D(C 63,C 65,Mn 0,C 42) 12.98 0.000008 0.06 13.04
9586 417. D(C 63,C 65,Mn 0,C 15) -76.47 -0.000015 -0.02 -76.49
9587 418. D(C 63,C 65,Mn 0,C 3) -165.01 0.000075 0.04 -164.96
9588 419. D(Mn 0,C 65,C 63,H 64) 77.47 0.000092 -0.28 77.19
9589 420. D(B 8,C 65,Mn 0,C 43) -133.70 0.000028 -0.06 -133.76
9590 421. D(B 8,C 65,Mn 0,C 42) 133.73 -0.000017 0.04 133.77
9591 422. D(B 8,C 65,Mn 0,C 15) 44.27 -0.000040 -0.04 44.23
9592 423. D(C 66,C 65,C 63,H 64) -179.53 0.000036 -0.08 -179.61
9593 424. D(B 8,C 65,Mn 0,C 3) -44.26 0.000049 0.02 -44.24
9594 425. D(H 67,C 66,C 65,C 63) 179.52 -0.000037 0.08 179.60
9595 426. D(H 67,C 66,C 65,B 8) 11.61 -0.000067 0.33 11.94
9596 427. D(H 67,C 66,C 65,Mn 0) -77.50 -0.000093 0.28 -77.22
9597 428. D(C 58,C 66,C 65,C 63) 0.85 0.000062 -0.12 0.73
9598 429. D(C 58,C 66,C 65,B 8) -167.06 0.000032 0.13 -166.93
9599 430. D(C 58,C 66,C 65,Mn 0) 103.83 0.000006 0.07 103.91
9600 431. D(H 67,C 66,C 58,C 59) -179.12 0.000058 -0.12 -179.24
9601 432. D(H 67,C 66,C 58,H 57) 1.56 0.000079 -0.16 1.40
9602 433. D(C 65,C 66,C 58,C 59) -0.45 -0.000039 0.08 -0.37
9603 434. D(C 65,C 66,C 58,H 57) -179.77 -0.000018 0.04 -179.74
9604 435. D(O 69,C 68,C 65,C 66) -59.06 -0.000046 -0.03 -59.10
9605 436. D(O 69,C 68,C 65,C 63) 59.05 0.000054 -0.02 59.03
9606 437. D(O 69,C 68,C 65,B 8) 179.99 0.000007 -0.02 179.97
9607 438. D(O 69,C 68,Mn 0,C 43) -46.41 0.000008 0.04 -46.37
9608 439. D(O 69,C 68,Mn 0,C 42) 46.38 -0.000015 -0.04 46.34
9609 440. D(O 69,C 68,Mn 0,C 15) 135.06 0.000114 -0.01 135.05
9610 441. D(O 69,C 68,Mn 0,C 3) -135.08 -0.000117 0.01 -135.07
9611 ----------------------------------------------------------------------------
9612
9613 *************************************************************
9614 * GEOMETRY OPTIMIZATION CYCLE 6 *
9615 *************************************************************
9616---------------------------------
9617CARTESIAN COORDINATES (ANGSTROEM)
9618---------------------------------
9619 Mn 1.176436 0.000489 0.745553
9620 N 0.675056 -2.650283 -1.199379
9621 N -0.927313 -1.252280 -0.765406
9622 C 0.410564 -1.446352 -0.582648
9623 C -0.499731 -3.180674 -1.728661
9624 H -0.523537 -4.123086 -2.249787
9625 C -1.495832 -2.305073 -1.451800
9626 H -2.549039 -2.347461 -1.677593
9627 B -1.633041 -0.000342 -0.147299
9628 C 1.938547 -3.450385 -1.344788
9629 C 3.156046 -2.668991 -0.881966
9630 C 2.117649 -3.798069 -2.832757
9631 C 1.782732 -4.725281 -0.500634
9632 N 0.673501 2.650992 -1.199260
9633 N -0.928083 1.252182 -0.765054
9634 C 0.409653 1.447107 -0.582225
9635 C -0.501687 3.180889 -1.728177
9636 H -0.525981 4.123256 -2.249369
9637 C -1.497293 2.304660 -1.451440
9638 H -2.550601 2.346382 -1.677034
9639 C 1.936682 3.451498 -1.345391
9640 C 3.154852 2.670712 -0.883175
9641 C 2.114796 3.798962 -2.833548
9642 C 1.780794 4.726503 -0.501415
9643 H 2.687920 5.333829 -0.582702
9644 H 1.625366 4.469499 0.551177
9645 H 0.932862 5.328767 -0.841953
9646 H 2.152812 2.885722 -3.436228
9647 H 3.057191 4.340641 -2.960451
9648 H 1.309887 4.435208 -3.211163
9649 H 3.250915 1.732336 -1.432061
9650 H 3.117369 2.468111 0.186630
9651 H 4.044472 3.276777 -1.080590
9652 H 2.689994 -5.332455 -0.581546
9653 H 0.934993 -5.327741 -0.841307
9654 H 1.626946 -4.468110 0.551862
9655 H 3.251969 -1.730471 -1.430684
9656 H 4.046163 -3.274526 -1.078734
9657 H 3.117588 -2.466415 0.187771
9658 H 2.155359 -2.884965 -3.435659
9659 H 1.313427 -4.435017 -3.210639
9660 H 3.060493 -4.339121 -2.959001
9661 C 1.528240 1.303459 1.943274
9662 C 1.528995 -1.302810 1.942819
9663 O 1.838031 2.122745 2.707175
9664 O 1.839182 -2.122401 2.706239
9665 H -6.282752 -0.000530 1.061653
9666 C -5.558915 -0.000727 0.249871
9667 C -4.190511 -0.000310 0.536132
9668 H -3.873712 0.000309 1.576911
9669 C -3.219427 -0.000759 -0.477298
9670 C -3.689891 -0.001668 -1.805491
9671 H -2.976585 -0.002308 -2.628223
9672 C -5.052843 -0.002109 -2.105709
9673 H -5.380481 -0.002878 -3.142835
9674 C -5.995699 -0.001616 -1.074888
9675 H -7.058456 -0.002012 -1.303721
9676 H -1.322118 -2.151923 4.126128
9677 C -1.329829 -1.209460 3.585028
9678 C -1.333694 -0.000906 4.284040
9679 H -1.336849 -0.001072 5.371009
9680 C -1.329855 1.207832 3.585419
9681 H -1.322130 2.150160 4.126747
9682 C -1.322383 1.202926 2.191469
9683 H -1.331805 2.150737 1.657909
9684 C -1.326484 -0.000498 1.449435
9685 C -1.322435 -1.204190 2.191090
9686 H -1.332085 -2.151758 1.657071
9687 C 2.903180 0.001330 0.409470
9688 O 4.069087 0.001900 0.343467
9689
9690----------------------------
9691CARTESIAN COORDINATES (A.U.)
9692----------------------------
9693 NO LB ZA FRAG MASS X Y Z
9694 0 Mn 25.0000 0 54.940 2.223143 0.000924 1.408890
9695 1 N 7.0000 0 14.007 1.275671 -5.008309 -2.266498
9696 2 N 7.0000 0 14.007 -1.752368 -2.366465 -1.446409
9697 3 C 6.0000 0 12.011 0.775854 -2.733208 -1.101045
9698 4 C 6.0000 0 12.011 -0.944355 -6.010603 -3.266696
9699 5 H 1.0000 0 1.008 -0.989342 -7.791504 -4.251481
9700 6 C 6.0000 0 12.011 -2.826712 -4.355957 -2.743505
9701 7 H 1.0000 0 1.008 -4.816986 -4.436058 -3.170192
9702 8 B 5.0000 0 10.810 -3.086001 -0.000645 -0.278355
9703 9 C 6.0000 0 12.011 3.663324 -6.520283 -2.541280
9704 10 C 6.0000 0 12.011 5.964062 -5.043662 -1.666674
9705 11 C 6.0000 0 12.011 4.001777 -7.177310 -5.353134
9706 12 C 6.0000 0 12.011 3.368875 -8.929488 -0.946060
9707 13 N 7.0000 0 14.007 1.272732 5.009648 -2.266273
9708 14 N 7.0000 0 14.007 -1.753823 2.366280 -1.445742
9709 15 C 6.0000 0 12.011 0.774132 2.734636 -1.100246
9710 16 C 6.0000 0 12.011 -0.948051 6.011010 -3.265781
9711 17 H 1.0000 0 1.008 -0.993960 7.791825 -4.250691
9712 18 C 6.0000 0 12.011 -2.829474 4.355176 -2.742823
9713 19 H 1.0000 0 1.008 -4.819937 4.434020 -3.169134
9714 20 C 6.0000 0 12.011 3.659799 6.522386 -2.542421
9715 21 C 6.0000 0 12.011 5.961806 5.046914 -1.668959
9716 22 C 6.0000 0 12.011 3.996385 7.178997 -5.354630
9717 23 C 6.0000 0 12.011 3.365212 8.931796 -0.947538
9718 24 H 1.0000 0 1.008 5.079432 10.079477 -1.101147
9719 25 H 1.0000 0 1.008 3.071496 8.446129 1.041573
9720 26 H 1.0000 0 1.008 1.762854 10.069911 -1.591061
9721 27 H 1.0000 0 1.008 4.068226 5.453224 -6.493530
9722 28 H 1.0000 0 1.008 5.777254 8.202623 -5.594442
9723 29 H 1.0000 0 1.008 2.475328 8.381329 -6.068219
9724 30 H 1.0000 0 1.008 6.143338 3.273640 -2.706203
9725 31 H 1.0000 0 1.008 5.890974 4.664054 0.352680
9726 32 H 1.0000 0 1.008 7.642944 6.192212 -2.042018
9727 33 H 1.0000 0 1.008 5.083352 -10.076879 -1.098962
9728 34 H 1.0000 0 1.008 1.766880 -10.067972 -1.589840
9729 35 H 1.0000 0 1.008 3.074483 -8.443504 1.042867
9730 36 H 1.0000 0 1.008 6.145332 -3.270116 -2.703600
9731 37 H 1.0000 0 1.008 7.646141 -6.187957 -2.038513
9732 38 H 1.0000 0 1.008 5.891387 -4.660849 0.354837
9733 39 H 1.0000 0 1.008 4.073039 -5.451794 -6.492454
9734 40 H 1.0000 0 1.008 2.482018 -8.380967 -6.067228
9735 41 H 1.0000 0 1.008 5.783494 -8.199751 -5.591701
9736 42 C 6.0000 0 12.011 2.887954 2.463181 3.672257
9737 43 C 6.0000 0 12.011 2.889382 -2.461955 3.671397
9738 44 O 8.0000 0 15.999 3.473375 4.011406 5.115819
9739 45 O 8.0000 0 15.999 3.475550 -4.010756 5.114050
9740 46 H 1.0000 0 1.008 -11.872681 -0.001001 2.006234
9741 47 C 6.0000 0 12.011 -10.504827 -0.001373 0.472187
9742 48 C 6.0000 0 12.011 -7.918918 -0.000586 1.013143
9743 49 H 1.0000 0 1.008 -7.320255 0.000585 2.979930
9744 50 C 6.0000 0 12.011 -6.083836 -0.001434 -0.901963
9745 51 C 6.0000 0 12.011 -6.972883 -0.003152 -3.411884
9746 52 H 1.0000 0 1.008 -5.624931 -0.004361 -4.966622
9747 53 C 6.0000 0 12.011 -9.548490 -0.003985 -3.979214
9748 54 H 1.0000 0 1.008 -10.167635 -0.005439 -5.939098
9749 55 C 6.0000 0 12.011 -11.330228 -0.003053 -2.031245
9750 56 H 1.0000 0 1.008 -13.338550 -0.003802 -2.463675
9751 57 H 1.0000 0 1.008 -2.498442 -4.066544 7.797252
9752 58 C 6.0000 0 12.011 -2.513012 -2.285549 6.774721
9753 59 C 6.0000 0 12.011 -2.520317 -0.001712 8.095662
9754 60 H 1.0000 0 1.008 -2.526279 -0.002025 10.149735
9755 61 C 6.0000 0 12.011 -2.513062 2.282471 6.775460
9756 62 H 1.0000 0 1.008 -2.498464 4.063213 7.798422
9757 63 C 6.0000 0 12.011 -2.498941 2.273201 4.141276
9758 64 H 1.0000 0 1.008 -2.516747 4.064303 3.132995
9759 65 C 6.0000 0 12.011 -2.506692 -0.000941 2.739035
9760 66 C 6.0000 0 12.011 -2.499041 -2.275589 4.140559
9761 67 H 1.0000 0 1.008 -2.517276 -4.066232 3.131411
9762 68 C 6.0000 0 12.011 5.486215 0.002513 0.773786
9763 69 O 8.0000 0 15.999 7.689460 0.003591 0.649058
9764
9765--------------------------------
9766INTERNAL COORDINATES (ANGSTROEM)
9767--------------------------------
9768 Mn 0 0 0 0.000000000000 0.00000000 0.00000000
9769 N 1 0 0 3.325767830927 0.00000000 0.00000000
9770 N 2 1 0 2.170330196110 58.73211723 0.00000000
9771 C 3 2 1 1.364177653859 37.91508354 6.07403838
9772 C 2 1 3 1.393405977102 130.74013285 351.23915822
9773 H 5 2 1 1.077162569533 122.37290040 187.69651609
9774 C 5 2 1 1.354822795088 107.23223950 7.71257668
9775 H 7 5 2 1.077972695004 130.55046828 180.69922711
9776 B 3 2 1 1.564435311914 158.05353226 0.13257548
9777 C 2 1 3 1.502570317534 110.74688248 179.77577924
9778 C 10 2 1 1.518908378730 111.75253893 345.35574839
9779 C 10 2 1 1.538509996473 108.16892566 225.95664382
9780 C 10 2 1 1.536956220839 107.65571045 106.14483245
9781 N 1 2 3 3.325718828157 105.69028648 296.54205186
9782 N 9 3 2 1.564417324633 106.34442820 64.04709676
9783 C 15 9 3 1.364169990412 120.22308205 300.17121000
9784 C 14 1 2 1.393416939621 130.73728471 72.24023217
9785 H 17 14 1 1.077165855935 122.36974305 172.30747076
9786 C 17 14 1 1.354840963691 107.23452724 352.26424275
9787 H 19 17 14 1.078002641264 130.55974906 179.30470131
9788 C 14 1 2 1.502594949786 110.75216814 243.71600429
9789 C 21 14 1 1.518949556988 111.76223836 14.64366757
9790 C 21 14 1 1.538527364011 108.16222891 134.03979639
9791 C 21 14 1 1.536956376012 107.65473273 253.84689545
9792 H 24 21 14 1.094682617297 109.59779811 179.81868711
9793 H 24 21 14 1.094604368239 110.34503257 60.24481611
9794 H 24 21 14 1.094384071082 111.36111159 299.60216786
9795 H 23 21 14 1.094840430300 110.37045734 301.85831952
9796 H 23 21 14 1.094362927973 108.88335112 182.72798589
9797 H 23 21 14 1.093288672439 112.35127534 63.37481402
9798 H 22 21 14 1.091353953377 111.07099697 57.27882202
9799 H 22 21 14 1.089465117807 111.51886298 294.58714940
9800 H 22 21 14 1.094400333092 108.20164852 176.01548189
9801 H 13 10 2 1.094682888429 109.60088837 180.16910716
9802 H 13 10 2 1.094384796465 111.35803973 60.38360823
9803 H 13 10 2 1.094601585552 110.34379701 299.74455660
9804 H 11 10 2 1.091381369636 111.07826643 302.73383963
9805 H 11 10 2 1.094394527930 108.21078724 183.98443580
9806 H 11 10 2 1.089428341974 111.50378430 65.41132072
9807 H 12 10 2 1.094838632415 110.37243600 58.12180185
9808 H 12 10 2 1.093284142234 112.35300016 296.60022038
9809 H 12 10 2 1.094362745304 108.88027831 177.25116361
9810 C 1 2 3 1.804448782761 173.26393440 127.87228197
9811 C 1 2 3 1.804531590264 80.89804494 117.88219470
9812 O 43 1 44 1.162214577593 175.76492801 72.68582763
9813 O 44 1 2 1.162219099954 175.76960232 105.99107205
9814 H 9 3 2 4.804307905785 122.41056026 211.95855939
9815 C 47 9 3 1.087626060114 33.70323705 288.59304997
9816 C 48 47 9 1.398025568210 119.90670212 0.00000000
9817 H 49 48 47 1.087925596799 118.74506180 0.00000000
9818 C 49 48 47 1.403582944472 121.96203631 179.98956021
9819 C 51 49 48 1.409054203624 116.71761152 0.00000000
9820 H 52 51 49 1.088895354336 119.57000479 180.01582870
9821 C 52 51 49 1.395625299952 121.92702044 0.00000000
9822 H 54 52 51 1.087647328884 119.95399359 180.00405564
9823 C 48 47 9 1.394907702711 120.02997438 179.98344542
9824 H 56 48 47 1.087114906430 120.39917087 0.00000000
9825 H 46 44 1 3.465656998595 91.81500614 157.62399435
9826 C 58 46 44 1.086776807939 78.17609423 342.69393158
9827 C 59 58 46 1.396150573376 120.09417099 249.03334991
9828 H 60 59 58 1.086973227947 120.03607300 359.52170747
9829 C 60 59 58 1.396113558593 119.92785085 179.34897595
9830 H 62 60 59 1.086774159625 120.09788862 180.65315797
9831 C 62 60 59 1.393978919499 119.82560748 0.00000000
9832 H 64 62 60 1.087712876659 119.17049960 179.25456300
9833 C 64 62 60 1.413810337084 121.85799840 0.38102341
9834 C 59 58 46 1.393967742256 120.07448331 68.39452084
9835 H 67 59 58 1.087728359808 119.18275837 1.39768124
9836 C 1 2 3 1.759146443936 92.09942746 203.78692087
9837 O 69 1 2 1.167773895360 172.22612481 232.89125613
9838
9839---------------------------
9840INTERNAL COORDINATES (A.U.)
9841---------------------------
9842 Mn 0 0 0 0.000000000000 0.00000000 0.00000000
9843 N 1 0 0 6.284790385458 0.00000000 0.00000000
9844 N 2 1 0 4.101329690827 58.73211723 0.00000000
9845 C 3 2 1 2.577922163809 37.91508354 6.07403838
9846 C 2 1 3 2.633155690091 130.74013285 351.23915822
9847 H 5 2 1 2.035542258129 122.37290040 187.69651609
9848 C 5 2 1 2.560244042710 107.23223950 7.71257668
9849 H 7 5 2 2.037073173402 130.55046828 180.69922711
9850 B 3 2 1 2.956354293752 158.05353226 0.13257548
9851 C 2 1 3 2.839446397099 110.74688248 179.77577924
9852 C 10 2 1 2.870320858318 111.75253893 345.35574839
9853 C 10 2 1 2.907362547634 108.16892566 225.95664382
9854 C 10 2 1 2.904426337213 107.65571045 106.14483245
9855 N 1 2 3 6.284697783642 105.69028648 296.54205186
9856 N 9 3 2 2.956320302718 106.34442820 64.04709676
9857 C 15 9 3 2.577907681992 120.22308205 300.17121000
9858 C 14 1 2 2.633176406251 130.73728471 72.24023217
9859 H 17 14 1 2.035548468529 122.36974305 172.30747076
9860 C 17 14 1 2.560278376394 107.23452724 352.26424275
9861 H 19 17 14 2.037129763633 130.55974906 179.30470131
9862 C 14 1 2 2.839492945309 110.75216814 243.71600429
9863 C 21 14 1 2.870398673949 111.76223836 14.64366757
9864 C 21 14 1 2.907395367525 108.16222891 134.03979639
9865 C 21 14 1 2.904426630446 107.65473273 253.84689545
9866 H 24 21 14 2.068650350255 109.59779811 179.81868711
9867 H 24 21 14 2.068502480965 110.34503257 60.24481611
9868 H 24 21 14 2.068086179671 111.36111159 299.60216786
9869 H 23 21 14 2.068948573611 110.37045734 301.85831952
9870 H 23 21 14 2.068046224986 108.88335112 182.72798589
9871 H 23 21 14 2.066016176227 112.35127534 63.37481402
9872 H 22 21 14 2.062360087054 111.07099697 57.27882202
9873 H 22 21 14 2.058790705116 111.51886298 294.58714940
9874 H 22 21 14 2.068116910415 108.20164852 176.01548189
9875 H 13 10 2 2.068650862621 109.60088837 180.16910716
9876 H 13 10 2 2.068087550446 111.35803973 60.38360823
9877 H 13 10 2 2.068497222449 110.34379701 299.74455660
9878 H 11 10 2 2.062411896277 111.07826643 302.73383963
9879 H 11 10 2 2.068105940249 108.21078724 183.98443580
9880 H 11 10 2 2.058721208862 111.50378430 65.41132072
9881 H 12 10 2 2.068945176101 110.37243600 58.12180185
9882 H 12 10 2 2.066007615381 112.35300016 296.60022038
9883 H 12 10 2 2.068045879791 108.88027831 177.25116361
9884 C 1 2 3 3.409914022105 173.26393440 127.87228197
9885 C 1 2 3 3.410070505608 80.89804494 117.88219470
9886 O 43 1 44 2.196267260502 175.76492801 72.68582763
9887 O 44 1 2 2.196275806525 175.76960232 105.99107205
9888 H 9 3 2 9.078826204967 122.41056026 211.95855939
9889 C 47 9 3 2.055315389731 33.70323705 288.59304997
9890 C 48 47 9 2.641885452137 119.90670212 0.00000000
9891 H 49 48 47 2.055881432032 118.74506180 0.00000000
9892 C 49 48 47 2.652387371295 121.96203631 179.98956021
9893 C 51 49 48 2.662726552700 116.71761152 0.00000000
9894 H 52 51 49 2.057714008193 119.57000479 180.01582870
9895 C 52 51 49 2.637349602481 121.92702044 0.00000000
9896 H 54 52 51 2.055355581882 119.95399359 180.00405564
9897 C 48 47 9 2.635993540221 120.02997438 179.98344542
9898 H 56 48 47 2.054349449256 120.39917087 0.00000000
9899 H 46 44 1 6.549142601453 91.81500614 157.62399435
9900 C 58 46 44 2.053710535701 78.17609423 342.69393158
9901 C 59 58 46 2.638342225398 120.09417099 249.03334991
9902 H 60 59 58 2.054081715725 120.03607300 359.52170747
9903 C 60 59 58 2.638272277595 119.92785085 179.34897595
9904 H 62 60 59 2.053705531113 120.09788862 180.65315797
9905 C 62 60 59 2.634238394312 119.82560748 0.00000000
9906 H 64 62 60 2.055479449225 119.17049960 179.25456300
9907 C 64 62 60 2.671714342395 121.85799840 0.38102341
9908 C 59 58 46 2.634217272384 120.07448331 68.39452084
9909 H 67 59 58 2.055508708137 119.18275837 1.39768124
9910 C 1 2 3 3.324305008501 92.09942746 203.78692087
9911 O 69 1 2 2.206772848574 172.22612481 232.89125613
9912
9913
9914
9915 ************************************************************
9916 * Program running with 16 parallel MPI-processes *
9917 * working on a common directory *
9918 ************************************************************
9919 One Electron integrals ... done
9920 Pre-screening matrix ... done
9921
9922
9923 ************************************************************
9924 * Program running with 16 parallel MPI-processes *
9925 * working on a common directory *
9926 ************************************************************
9927
9928Diagonalization of the overlap matrix:
9929Smallest eigenvalue ... 4.359e-06
9930Time for diagonalization ... 0.309 sec
9931Threshold for overlap eigenvalues ... 1.000e-08
9932Number of eigenvalues below threshold ... 0
9933Time for construction of square roots ... 0.273 sec
9934Total time needed ... 0.590 sec
9935
9936-------------------
9937DFT GRID GENERATION
9938-------------------
9939
9940General Integration Accuracy IntAcc ... 5.010
9941Radial Grid Type RadialGrid ... Gauss-Chebyshev
9942Angular Grid (max. acc.) AngularGrid ... Lebedev-434
9943Angular grid pruning method GridPruning ... 3 (G Style)
9944Weight generation scheme WeightScheme... Becke
9945Basis function cutoff BFCut ... 1.0000e-11
9946Integration weight cutoff WCut ... 1.0000e-14
9947Grids for H and He will be reduced by one unit
9948
9949# of grid points (after initial pruning) ... 625848 ( 0.0 sec)
9950# of grid points (after weights+screening) ... 521446 ( 1.7 sec)
9951nearest neighbour list constructed ... 0.0 sec
9952Grid point re-assignment to atoms done ... 0.1 sec
9953Grid point division into batches done ... 3.2 sec
9954Reduced shell lists constructed in 4.7 sec
9955
9956Total number of grid points ... 521446
9957Total number of batches ... 8184
9958Average number of points per batch ... 63
9959Average number of grid points per atom ... 7449
9960Average number of shells per batch ... 273.15 (49.66%)
9961Average number of basis functions per batch ... 681.02 (49.21%)
9962Average number of large shells per batch ... 177.26 (64.90%)
9963Average number of large basis fcns per batch ... 439.47 (64.53%)
9964Maximum spatial batch extension ... 7.25, 16.19, 11.27 au
9965Average spatial batch extension ... 0.06, 0.06, 0.06 au
9966
9967Time for grid setup = 6.437 sec
9968
9969
9970------------------------------------------------------------------------------
9971 CPCM SOLVATION MODEL
9972------------------------------------------------------------------------------
9973CPCM parameters:
9974 Epsilon ... 7.2500
9975 Refrac ... 1.4070
9976 Rsolv ... 1.3000
9977 Surface type ... GEPOL SES
9978 Epsilon function type ... CPCM
9979Solvent: ... THF
9980SMD-CDS solvent descriptors:
9981 Soln ... 1.4050
9982 Soln25 ... 1.4044
9983 Sola ... 0.0000
9984 Solb ... 0.4800
9985 Solg ... 39.4400
9986 Solc ... 0.0000
9987 Solh ... 0.0000
9988Radii:
9989 Radius for Mn used is 3.7228 Bohr (= 1.9700 Ang.)
9990 Radius for N used is 3.5716 Bohr (= 1.8900 Ang.)
9991 Radius for C used is 3.4960 Bohr (= 1.8500 Ang.)
9992 Radius for H used is 2.2677 Bohr (= 1.2000 Ang.)
9993 Radius for B used is 3.6283 Bohr (= 1.9200 Ang.)
9994 Radius for O used is 4.3350 Bohr (= 2.2940 Ang.)
9995Calculating surface ... done! ( 0.5s)
9996GEPOL surface points ... 2346
9997GEPOL Volume ... 4154.9928
9998GEPOL Surface-area ... 1709.4791
9999Calculating surface distance matrix ... done! ( 0.1s)
10000Performing Cholesky decomposition & store ... done! ( 0.3s)
10001Overall time for CPCM initialization ... 0.9s
10002--------------
10003SCF ITERATIONS
10004--------------
10005ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
10006 *** Starting incremental Fock matrix formation ***
10007 0 -2745.9930630646 0.000000000000 0.00232509 0.00001324 0.0057329 0.7000
10008 1 -2745.9931881294 -0.000125064726 0.00215801 0.00001144 0.0044003 0.7000
10009 ***Turning on DIIS***
10010 2 -2745.9932843124 -0.000096183036 0.00523419 0.00002847 0.0031850 0.0000
10011 3 -2745.9935104729 -0.000226160462 0.00136615 0.00000800 0.0004141 0.0000
10012 4 -2745.9934694189 0.000041053921 0.00063576 0.00000265 0.0053651 0.0000
10013 5 -2745.9935027084 -0.000033289444 0.00031964 0.00000179 0.0022882 0.0000
10014 6 -2745.9935106227 -0.000007914359 0.00055999 0.00000301 0.0007799 0.0000
10015 7 -2745.9935115413 -0.000000918513 0.00025032 0.00000146 0.0004901 0.0000
10016 8 -2745.9935117921 -0.000000250859 0.00030277 0.00000147 0.0000979 0.0000
10017 9 -2745.9935117011 0.000000090989 0.00012543 0.00000095 0.0000740 0.0000
10018 10 -2745.9935118411 -0.000000139945 0.00029134 0.00000138 0.0000111 0.0000
10019 11 -2745.9935117436 0.000000097473 0.00056585 0.00000135 0.0000069 0.0000
10020 12 -2745.9935115963 0.000000147319 0.00028769 0.00000116 0.0000037 0.0000
10021 13 -2745.9935114920 0.000000104321 0.00005952 0.00000031 0.0000067 0.0000
10022 14 -2745.9935115651 -0.000000073106 0.00018637 0.00000078 0.0000028 0.0000
10023 ***DIIS convergence achieved***
10024
10025 *****************************************************
10026 * SUCCESS *
10027 * SCF CONVERGED AFTER 15 CYCLES *
10028 *****************************************************
10029
10030
10031SMD CDS free energy correction energy : -8.04700 Kcal/mol
10032Total Energy after SMD CDS correction = -2746.006335355 Eh
10033Total Energy : -2746.00633536 Eh -74722.63121 eV
10034 Last Energy change ... -8.0868e-08 Tolerance : 1.0000e-08
10035 Last MAX-Density change ... 2.0122e-04 Tolerance : 1.0000e-07
10036 **** THE GBW FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.gbw) ****
10037 **** DENSITY FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.scfp.tmp) ****
10038 **** ENERGY FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.en.tmp) ****
10039Total SCF time: 0 days 0 hours 3 min 21 sec
10040
10041
10042-------------------------------------------------------------------------------
10043 DFT DISPERSION CORRECTION
10044
10045 DFTD3 V3.1 Rev 1
10046 USING Becke-Johnson damping
10047-------------------------------------------------------------------------------
10048------------------------- ----------------
10049Dispersion correction -0.156762296
10050------------------------- ----------------
10051
10052
10053------------------------- --------------------
10054FINAL SINGLE POINT ENERGY -2746.163097650931
10055------------------------- --------------------
10056
10057
10058
10059 ************************************************************
10060 * Program running with 16 parallel MPI-processes *
10061 * working on a common directory *
10062 ************************************************************
10063------------------------------------------------------------------------------
10064 ORCA SCF GRADIENT CALCULATION
10065------------------------------------------------------------------------------
10066
10067Gradient of the Kohn-Sham DFT energy:
10068Kohn-Sham wavefunction type ... RKS
10069Hartree-Fock exchange scaling ... 0.000
10070Number of operators ... 1
10071Number of atoms ... 70
10072Basis set dimensions ... 1384
10073Integral neglect threshold ... 2.5e-11
10074Integral primitive cutoff ... 2.5e-12
10075
10076Nuclear repulsion gradient ... done
10077One Electron Gradient ... done
10078Pre-screening matrix ... done
10079RI-J gradient ... done
10080Exchange-correlation gradient ... done
10081Dispersion correction ... done
10082
10083------------------
10084CARTESIAN GRADIENT
10085------------------
10086
10087 1 Mn : 0.000740818 0.000006251 -0.000430223
10088 2 N : 0.000088459 -0.000343152 0.000147665
10089 3 N : -0.000115854 0.000219557 0.000320989
10090 4 C : 0.000011725 0.000743207 0.000139941
10091 5 C : 0.000035575 0.000352538 0.000204649
10092 6 H : -0.000037959 -0.000146182 -0.000096144
10093 7 C : 0.000326091 -0.000240728 -0.000110710
10094 8 H : -0.000161306 0.000023009 -0.000013400
10095 9 B : 0.000643695 0.000011960 -0.000594085
10096 10 C : -0.000147795 0.000356038 0.000025733
10097 11 C : 0.000507895 -0.000017423 -0.000080018
10098 12 C : 0.000130709 -0.000177752 -0.000539583
10099 13 C : 0.000024960 -0.000548658 0.000235923
10100 14 N : 0.000105768 0.000298412 0.000116940
10101 15 N : -0.000095000 -0.000246237 0.000302868
10102 16 C : -0.000005495 -0.000683871 0.000223139
10103 17 C : 0.000024671 -0.000334031 0.000249796
10104 18 H : -0.000032281 0.000148919 -0.000101218
10105 19 C : 0.000319514 0.000238334 -0.000133150
10106 20 H : -0.000163848 -0.000026092 -0.000015376
10107 21 C : -0.000145409 -0.000378643 0.000014299
10108 22 C : 0.000534811 -0.000013901 -0.000103092
10109 23 C : 0.000135075 0.000180600 -0.000541321
10110 24 C : 0.000013857 0.000547591 0.000231895
10111 25 H : 0.000082367 -0.000086571 -0.000125853
10112 26 H : -0.000033839 -0.000279110 -0.000003518
10113 27 H : -0.000085390 -0.000167293 -0.000170423
10114 28 H : -0.000074971 -0.000177460 0.000194079
10115 29 H : 0.000039404 0.000018879 0.000206179
10116 30 H : -0.000184325 0.000003906 0.000207071
10117 31 H : -0.000269863 0.000100648 -0.000107463
10118 32 H : -0.000282730 0.000128477 0.000071598
10119 33 H : -0.000111460 0.000158520 -0.000124951
10120 34 H : 0.000081888 0.000084157 -0.000124063
10121 35 H : -0.000088420 0.000171660 -0.000171283
10122 36 H : -0.000032607 0.000277129 -0.000001580
10123 37 H : -0.000256153 -0.000077570 -0.000107725
10124 38 H : -0.000110482 -0.000150749 -0.000127379
10125 39 H : -0.000301692 -0.000148014 0.000047564
10126 40 H : -0.000074452 0.000176920 0.000193583
10127 41 H : -0.000174109 -0.000005675 0.000207163
10128 42 H : 0.000038093 -0.000018187 0.000209365
10129 43 C : -0.000017252 -0.001328074 -0.000162074
10130 44 C : -0.000012757 0.001326330 -0.000144669
10131 45 O : -0.000176659 0.000599679 -0.000032753
10132 46 O : -0.000170796 -0.000617253 -0.000037367
10133 47 H : -0.000072962 -0.000006711 0.000091969
10134 48 C : -0.000019068 0.000006992 -0.000242356
10135 49 C : 0.000173885 0.000000625 0.000101397
10136 50 H : 0.000067208 -0.000001518 0.000098200
10137 51 C : -0.000678268 -0.000000095 -0.000515573
10138 52 C : 0.000210267 -0.000006542 0.000255738
10139 53 H : -0.000005817 -0.000001314 -0.000197242
10140 54 C : 0.000006941 -0.000000588 0.000317448
10141 55 H : -0.000059771 -0.000000483 -0.000093456
10142 56 C : 0.000139899 0.000002573 0.000040342
10143 57 H : -0.000094517 -0.000000971 -0.000021342
10144 58 H : 0.000029164 -0.000119552 0.000045520
10145 59 C : -0.000079007 0.000294356 0.000029548
10146 60 C : 0.000043549 0.000010785 -0.000169619
10147 61 H : -0.000031803 -0.000000160 0.000094699
10148 62 C : -0.000082320 -0.000311634 0.000035228
10149 63 H : 0.000029071 0.000121147 0.000044426
10150 64 C : 0.000123296 -0.000155165 -0.000128573
10151 65 H : -0.000074861 0.000207840 -0.000063198
10152 66 C : -0.000025547 -0.000001693 0.000465773
10153 67 C : 0.000117695 0.000170671 -0.000123702
10154 68 H : -0.000078234 -0.000211017 -0.000059628
10155 69 C : -0.000948931 0.000030561 0.000955365
10156 70 O : 0.000230098 0.000011995 -0.000558844
10157
10158Difference to translation invariance:
10159 : -0.0005575607 0.0000001967 -0.0002468586
10160
10161Norm of the cartesian gradient ... 0.0039889278
10162RMS gradient ... 0.0002752622
10163MAX gradient ... 0.0013280737
10164
10165-------
10166TIMINGS
10167-------
10168
10169Total SCF gradient time ... 60.835 sec
10170
10171One electron gradient .... 2.421 sec ( 4.0%)
10172Prescreening matrices .... 0.721 sec ( 1.2%)
10173RI-J Coulomb gradient .... 10.712 sec ( 17.6%)
10174XC gradient .... 26.712 sec ( 43.9%)
10175CPCM gradient .... 19.611 sec ( 32.2%)
10176 A-Matrix (El+Nuc) .... 0.213 sec ( 0.3%)
10177 Potential .... 19.398 sec ( 31.9%)
10178------------------------------------------------------------------------------
10179 ORCA GEOMETRY RELAXATION STEP
10180------------------------------------------------------------------------------
10181
10182Reading the OPT-File .... done
10183Getting information on internals .... done
10184Copying old internal coords+grads .... done
10185Making the new internal coordinates .... (new redundants).... done
10186Validating the new internal coordinates .... (new redundants).... done
10187Calculating the B-matrix .... done
10188Calculating the G,G- and P matrices .... done
10189Transforming gradient to internals .... done
10190Projecting the internal gradient .... done
10191Number of atoms .... 70
10192Number of internal coordinates .... 441
10193Current Energy .... -2746.163097651 Eh
10194Current gradient norm .... 0.003988928 Eh/bohr
10195Maximum allowed component of the step .... 0.300
10196Current trust radius .... 0.300
10197Updating the Hessian (BFGS) .... done
10198Forming the augmented Hessian .... done
10199Diagonalizing the augmented Hessian .... done
10200Last element of RFO vector .... 0.998736579
10201Lowest eigenvalues of augmented Hessian:
10202 -0.000045157 0.005126990 0.006700148 0.008300734 0.009364674
10203Length of the computed step .... 0.050315389
10204The final length of the internal step .... 0.050315389
10205Converting the step to cartesian space:
10206 Initial RMS(Int)= 0.0023959709
10207Transforming coordinates:
10208 Iter 0: RMS(Cart)= 0.0118308356 RMS(Int)= 0.4231057898
10209 Iter 1: RMS(Cart)= 0.0000764090 RMS(Int)= 0.0000300324
10210 Iter 2: RMS(Cart)= 0.0000331895 RMS(Int)= 0.0000135918
10211 Iter 3: RMS(Cart)= 0.0000165487 RMS(Int)= 0.0000067745
10212 Iter 4: RMS(Cart)= 0.0000082484 RMS(Int)= 0.0000033767
10213 Iter 5: RMS(Cart)= 0.0000041114 RMS(Int)= 0.0000016831
10214 Iter 6: RMS(Cart)= 0.0000020493 RMS(Int)= 0.0000008389
10215 Iter 7: RMS(Cart)= 0.0000010214 RMS(Int)= 0.0000004182
10216 Iter 8: RMS(Cart)= 0.0000005091 RMS(Int)= 0.0000002084
10217 Iter 9: RMS(Cart)= 0.0000002538 RMS(Int)= 0.0000001039
10218 Iter 10: RMS(Cart)= 0.0000001265 RMS(Int)= 0.0000000518
10219 Iter 11: RMS(Cart)= 0.0000000630 RMS(Int)= 0.0000000258
10220done
10221Storing new coordinates .... done
10222
10223 .--------------------.
10224 ----------------------|Geometry convergence|-------------------------
10225 Item value Tolerance Converged
10226 ---------------------------------------------------------------------
10227 Energy change -0.0000237174 0.0000010000 NO
10228 RMS gradient 0.0001722408 0.0000300000 NO
10229 MAX gradient 0.0011814641 0.0001000000 NO
10230 RMS step 0.0023959709 0.0006000000 NO
10231 MAX step 0.0128047633 0.0010000000 NO
10232 ........................................................
10233 Max(Bonds) 0.0022 Max(Angles) 0.32
10234 Max(Dihed) 0.73 Max(Improp) 0.00
10235 ---------------------------------------------------------------------
10236
10237The optimization has not yet converged - more geometry cycles are needed
10238
10239
10240 ---------------------------------------------------------------------------
10241 Redundant Internal Coordinates
10242 (Angstroem and degrees)
10243
10244 Definition Value dE/dq Step New-Value
10245 ----------------------------------------------------------------------------
10246 1. B(C 3,Mn 0) 2.1081 -0.000198 -0.0014 2.1067
10247 2. B(C 3,N 2) 1.3642 -0.000012 0.0001 1.3643
10248 3. B(C 3,N 1) 1.3783 0.000480 -0.0002 1.3781
10249 4. B(C 4,N 1) 1.3934 -0.000179 -0.0001 1.3933
10250 5. B(H 5,C 4) 1.0772 0.000174 -0.0002 1.0770
10251 6. B(C 6,C 4) 1.3548 -0.000411 0.0002 1.3551
10252 7. B(C 6,N 2) 1.3794 -0.000049 -0.0004 1.3790
10253 8. B(H 7,C 6) 1.0780 0.000150 -0.0001 1.0778
10254 9. B(B 8,N 2) 1.5644 -0.000541 0.0010 1.5655
10255 10. B(C 9,N 1) 1.5026 -0.000179 0.0002 1.5027
10256 11. B(C 10,C 9) 1.5189 -0.000375 0.0001 1.5190
10257 12. B(C 11,C 9) 1.5385 -0.000091 -0.0003 1.5383
10258 13. B(C 12,C 9) 1.5370 -0.000010 -0.0003 1.5366
10259 14. B(N 14,B 8) 1.5644 -0.000530 0.0011 1.5655
10260 15. B(C 15,Mn 0) 2.1080 -0.000256 -0.0013 2.1067
10261 16. B(C 15,N 14) 1.3642 -0.000013 0.0001 1.3643
10262 17. B(C 15,N 13) 1.3783 0.000426 -0.0002 1.3781
10263 18. B(C 16,N 13) 1.3934 -0.000173 -0.0001 1.3933
10264 19. B(H 17,C 16) 1.0772 0.000178 -0.0002 1.0770
10265 20. B(C 18,C 16) 1.3548 -0.000399 0.0002 1.3551
10266 21. B(C 18,N 14) 1.3794 -0.000039 -0.0004 1.3790
10267 22. B(H 19,C 18) 1.0780 0.000153 -0.0001 1.0779
10268 23. B(C 20,N 13) 1.5026 -0.000183 0.0002 1.5028
10269 24. B(C 21,C 20) 1.5189 -0.000338 0.0001 1.5190
10270 25. B(C 22,C 20) 1.5385 -0.000088 -0.0003 1.5383
10271 26. B(C 23,C 20) 1.5370 -0.000012 -0.0003 1.5366
10272 27. B(H 24,C 23) 1.0947 0.000036 -0.0000 1.0946
10273 28. B(H 25,C 23) 1.0946 0.000072 -0.0000 1.0946
10274 29. B(H 26,C 23) 1.0944 0.000019 0.0000 1.0944
10275 30. B(H 27,C 22) 1.0948 0.000035 -0.0000 1.0948
10276 31. B(H 28,C 22) 1.0944 0.000029 -0.0000 1.0943
10277 32. B(H 29,C 22) 1.0933 0.000056 -0.0000 1.0933
10278 33. B(H 30,C 21) 1.0914 -0.000060 0.0001 1.0914
10279 34. B(H 31,C 21) 1.0895 0.000064 -0.0001 1.0893
10280 35. B(H 32,C 21) 1.0944 0.000025 -0.0000 1.0944
10281 36. B(H 33,C 12) 1.0947 0.000037 -0.0000 1.0946
10282 37. B(H 34,C 12) 1.0944 0.000019 0.0000 1.0944
10283 38. B(H 35,C 12) 1.0946 0.000073 -0.0000 1.0946
10284 39. B(H 36,C 10) 1.0914 -0.000038 0.0001 1.0914
10285 40. B(H 37,C 10) 1.0944 0.000022 -0.0000 1.0944
10286 41. B(H 38,C 10) 1.0894 0.000037 -0.0001 1.0893
10287 42. B(H 39,C 11) 1.0948 0.000035 -0.0000 1.0948
10288 43. B(H 40,C 11) 1.0933 0.000049 -0.0000 1.0933
10289 44. B(H 41,C 11) 1.0944 0.000027 -0.0000 1.0943
10290 45. B(C 42,Mn 0) 1.8044 -0.000681 0.0010 1.8054
10291 46. B(C 43,Mn 0) 1.8045 -0.000657 0.0009 1.8055
10292 47. B(O 44,C 42) 1.1622 0.000359 0.0001 1.1623
10293 48. B(O 45,C 43) 1.1622 0.000370 0.0000 1.1623
10294 49. B(C 47,H 46) 1.0876 0.000109 -0.0001 1.0875
10295 50. B(C 48,C 47) 1.3980 0.000029 -0.0002 1.3978
10296 51. B(H 49,C 48) 1.0879 0.000113 -0.0001 1.0878
10297 52. B(C 50,C 48) 1.4036 -0.000056 0.0001 1.4037
10298 53. B(C 50,B 8) 1.6203 0.000272 -0.0008 1.6196
10299 54. B(C 51,C 50) 1.4091 -0.000227 0.0001 1.4091
10300 55. B(H 52,C 51) 1.0889 0.000153 -0.0001 1.0887
10301 56. B(C 53,C 51) 1.3956 0.000001 -0.0001 1.3955
10302 57. B(H 54,C 53) 1.0876 0.000107 -0.0001 1.0875
10303 58. B(C 55,C 53) 1.3970 -0.000079 -0.0001 1.3969
10304 59. B(C 55,C 47) 1.3949 -0.000124 0.0000 1.3949
10305 60. B(H 56,C 55) 1.0871 0.000089 -0.0001 1.0870
10306 61. B(C 58,H 57) 1.0868 0.000128 -0.0001 1.0866
10307 62. B(C 59,C 58) 1.3962 -0.000130 0.0001 1.3962
10308 63. B(H 60,C 59) 1.0870 0.000097 -0.0001 1.0869
10309 64. B(C 61,C 59) 1.3961 -0.000140 0.0001 1.3962
10310 65. B(H 62,C 61) 1.0868 0.000128 -0.0002 1.0866
10311 66. B(C 63,C 61) 1.3940 0.000046 -0.0001 1.3938
10312 67. B(H 64,C 63) 1.0877 0.000212 -0.0002 1.0875
10313 68. B(C 65,C 63) 1.4138 -0.000073 -0.0000 1.4138
10314 69. B(C 65,B 8) 1.6259 0.000075 -0.0003 1.6256
10315 70. B(C 65,Mn 0) 2.6000 -0.000061 -0.0022 2.5978
10316 71. B(C 66,C 65) 1.4138 -0.000074 -0.0000 1.4138
10317 72. B(C 66,C 58) 1.3940 0.000044 -0.0001 1.3938
10318 73. B(H 67,C 66) 1.0877 0.000213 -0.0002 1.0875
10319 74. B(C 68,Mn 0) 1.7591 -0.000771 0.0012 1.7604
10320 75. B(O 69,C 68) 1.1678 0.000268 0.0000 1.1678
10321 76. A(C 3,Mn 0,C 42) 169.94 -0.000214 0.14 170.08
10322 77. A(C 15,Mn 0,C 65) 79.67 -0.000022 0.09 79.75
10323 78. A(C 3,Mn 0,C 68) 103.68 0.000063 0.03 103.71
10324 79. A(C 42,Mn 0,C 43) 92.47 0.000082 -0.05 92.41
10325 80. A(C 43,Mn 0,C 68) 86.29 0.000156 -0.18 86.12
10326 81. A(C 3,Mn 0,C 15) 86.67 -0.000026 -0.04 86.64
10327 82. A(C 15,Mn 0,C 42) 89.63 -0.000063 0.07 89.69
10328 83. A(C 42,Mn 0,C 68) 86.28 0.000148 -0.17 86.11
10329 84. A(C 3,Mn 0,C 65) 79.66 -0.000029 0.08 79.74
10330 85. A(C 42,Mn 0,C 65) 90.47 -0.000179 0.06 90.54
10331 86. A(C 3,Mn 0,C 43) 89.62 -0.000060 0.07 89.69
10332 87. A(C 43,Mn 0,C 65) 90.47 -0.000179 0.05 90.52
10333 88. A(C 15,Mn 0,C 43) 169.94 -0.000206 0.13 170.07
10334 89. A(C 15,Mn 0,C 68) 103.67 0.000047 0.04 103.71
10335 90. A(C 3,N 1,C 4) 109.92 -0.000031 -0.01 109.90
10336 91. A(C 3,N 1,C 9) 132.05 0.000834 -0.03 132.02
10337 92. A(C 4,N 1,C 9) 118.00 -0.000803 0.04 118.04
10338 93. A(C 3,N 2,B 8) 120.22 0.000100 -0.06 120.16
10339 94. A(C 6,N 2,B 8) 128.42 -0.000219 0.09 128.51
10340 95. A(C 3,N 2,C 6) 111.24 0.000120 -0.01 111.23
10341 96. A(N 1,C 3,N 2) 104.63 -0.000263 0.02 104.65
10342 97. A(Mn 0,C 3,N 1) 144.26 0.000309 0.06 144.32
10343 98. A(Mn 0,C 3,N 2) 110.06 -0.000048 0.01 110.07
10344 99. A(N 1,C 4,C 6) 107.23 0.000138 -0.00 107.23
10345 100. A(H 5,C 4,C 6) 130.39 -0.000095 0.01 130.40
10346 101. A(N 1,C 4,H 5) 122.37 -0.000044 -0.01 122.37
10347 102. A(N 2,C 6,C 4) 106.97 0.000035 0.00 106.98
10348 103. A(N 2,C 6,H 7) 122.47 -0.000053 -0.01 122.46
10349 104. A(C 4,C 6,H 7) 130.55 0.000018 0.01 130.56
10350 105. A(C 50,B 8,C 65) 112.62 -0.000047 0.03 112.65
10351 106. A(N 14,B 8,C 50) 111.16 0.000027 -0.00 111.16
10352 107. A(N 2,B 8,C 65) 107.63 -0.000004 0.03 107.67
10353 108. A(N 14,B 8,C 65) 107.63 -0.000013 0.04 107.67
10354 109. A(N 2,B 8,N 14) 106.34 0.000027 -0.11 106.24
10355 110. A(N 2,B 8,C 50) 111.16 0.000011 0.00 111.16
10356 111. A(N 1,C 9,C 10) 111.75 0.000210 -0.04 111.71
10357 112. A(C 11,C 9,C 12) 110.83 0.000057 0.01 110.83
10358 113. A(N 1,C 9,C 12) 107.66 -0.000079 0.04 107.70
10359 114. A(N 1,C 9,C 11) 108.17 -0.000093 0.02 108.19
10360 115. A(C 10,C 9,C 12) 109.92 -0.000045 -0.02 109.90
10361 116. A(C 10,C 9,C 11) 108.52 -0.000048 -0.01 108.51
10362 117. A(H 36,C 10,H 37) 108.30 0.000239 -0.06 108.23
10363 118. A(H 37,C 10,H 38) 107.95 0.000284 -0.07 107.87
10364 119. A(C 9,C 10,H 38) 111.50 -0.000371 0.08 111.58
10365 120. A(C 9,C 10,H 37) 108.21 -0.000173 0.03 108.25
10366 121. A(C 9,C 10,H 36) 111.08 -0.000270 0.06 111.13
10367 122. A(H 36,C 10,H 38) 109.69 0.000319 -0.04 109.65
10368 123. A(H 39,C 11,H 40) 108.72 0.000269 -0.05 108.67
10369 124. A(H 40,C 11,H 41) 107.81 0.000247 -0.06 107.75
10370 125. A(H 39,C 11,H 41) 108.61 0.000260 -0.07 108.54
10371 126. A(C 9,C 11,H 41) 108.88 -0.000193 0.04 108.92
10372 127. A(C 9,C 11,H 40) 112.35 -0.000272 0.06 112.41
10373 128. A(C 9,C 11,H 39) 110.37 -0.000282 0.06 110.43
10374 129. A(C 9,C 12,H 33) 109.60 -0.000111 0.02 109.62
10375 130. A(H 33,C 12,H 35) 108.62 0.000232 -0.06 108.56
10376 131. A(H 34,C 12,H 35) 108.57 0.000259 -0.04 108.52
10377 132. A(C 9,C 12,H 35) 110.34 -0.000297 0.07 110.41
10378 133. A(H 33,C 12,H 34) 108.28 0.000215 -0.05 108.23
10379 134. A(C 9,C 12,H 34) 111.36 -0.000272 0.07 111.42
10380 135. A(C 15,N 13,C 16) 109.92 -0.000032 -0.01 109.91
10381 136. A(C 16,N 13,C 20) 118.00 -0.000782 0.04 118.04
10382 137. A(C 15,N 13,C 20) 132.05 0.000814 -0.04 132.02
10383 138. A(C 15,N 14,C 18) 111.24 0.000108 -0.01 111.23
10384 139. A(B 8,N 14,C 18) 128.42 -0.000209 0.09 128.51
10385 140. A(B 8,N 14,C 15) 120.22 0.000102 -0.06 120.16
10386 141. A(N 13,C 15,N 14) 104.63 -0.000240 0.02 104.64
10387 142. A(Mn 0,C 15,N 13) 144.27 0.000282 0.06 144.33
10388 143. A(Mn 0,C 15,N 14) 110.06 -0.000042 -0.00 110.06
10389 144. A(N 13,C 16,H 17) 122.37 -0.000049 -0.00 122.37
10390 145. A(H 17,C 16,C 18) 130.40 -0.000089 0.01 130.40
10391 146. A(N 13,C 16,C 18) 107.23 0.000138 -0.00 107.23
10392 147. A(C 16,C 18,H 19) 130.56 0.000025 0.00 130.56
10393 148. A(N 14,C 18,H 19) 122.47 -0.000050 -0.01 122.46
10394 149. A(N 14,C 18,C 16) 106.97 0.000025 0.01 106.98
10395 150. A(C 22,C 20,C 23) 110.83 0.000059 0.01 110.84
10396 151. A(C 21,C 20,C 23) 109.92 -0.000035 -0.02 109.89
10397 152. A(N 13,C 20,C 23) 107.65 -0.000085 0.04 107.69
10398 153. A(C 21,C 20,C 22) 108.52 -0.000058 -0.01 108.51
10399 154. A(N 13,C 20,C 22) 108.16 -0.000097 0.02 108.19
10400 155. A(N 13,C 20,C 21) 111.76 0.000219 -0.04 111.72
10401 156. A(H 31,C 21,H 32) 107.94 0.000273 -0.07 107.87
10402 157. A(H 30,C 21,H 32) 108.29 0.000251 -0.07 108.23
10403 158. A(C 20,C 21,H 32) 108.20 -0.000183 0.04 108.24
10404 159. A(H 30,C 21,H 31) 109.69 0.000314 -0.04 109.65
10405 160. A(C 20,C 21,H 31) 111.52 -0.000329 0.07 111.59
10406 161. A(C 20,C 21,H 30) 111.07 -0.000301 0.06 111.13
10407 162. A(H 28,C 22,H 29) 107.81 0.000250 -0.06 107.76
10408 163. A(H 27,C 22,H 29) 108.72 0.000270 -0.05 108.67
10409 164. A(C 20,C 22,H 29) 112.35 -0.000279 0.06 112.41
10410 165. A(H 27,C 22,H 28) 108.61 0.000260 -0.07 108.54
10411 166. A(C 20,C 22,H 28) 108.88 -0.000187 0.03 108.92
10412 167. A(C 20,C 22,H 27) 110.37 -0.000283 0.06 110.43
10413 168. A(H 25,C 23,H 26) 108.57 0.000258 -0.04 108.52
10414 169. A(H 24,C 23,H 26) 108.28 0.000213 -0.05 108.23
10415 170. A(C 20,C 23,H 26) 111.36 -0.000264 0.07 111.43
10416 171. A(H 24,C 23,H 25) 108.62 0.000235 -0.06 108.56
10417 172. A(C 20,C 23,H 25) 110.35 -0.000301 0.07 110.41
10418 173. A(C 20,C 23,H 24) 109.60 -0.000116 0.02 109.61
10419 174. L(Mn 0,C 42,O 44,C 65, 2) 178.42 0.000407 -0.09 178.33
10420 175. L(Mn 0,C 42,O 44,C 65, 1) 184.04 -0.000396 0.15 184.19
10421 176. L(Mn 0,C 43,O 45,C 65, 2) 181.56 -0.000420 0.09 181.66
10422 177. L(Mn 0,C 43,O 45,C 65, 1) 184.04 -0.000383 0.15 184.19
10423 178. A(C 48,C 47,C 55) 120.06 -0.000038 0.01 120.07
10424 179. A(H 46,C 47,C 55) 120.03 0.000027 -0.01 120.02
10425 180. A(H 46,C 47,C 48) 119.91 0.000011 0.00 119.91
10426 181. A(H 49,C 48,C 50) 119.29 -0.000003 0.00 119.30
10427 182. A(C 47,C 48,C 50) 121.96 -0.000080 0.02 121.98
10428 183. A(C 47,C 48,H 49) 118.75 0.000082 -0.02 118.72
10429 184. A(C 48,C 50,C 51) 116.72 0.000193 -0.05 116.67
10430 185. A(B 8,C 50,C 51) 121.26 0.000257 -0.05 121.20
10431 186. A(B 8,C 50,C 48) 122.03 -0.000449 0.10 122.13
10432 187. A(H 52,C 51,C 53) 118.50 -0.000034 -0.01 118.49
10433 188. A(C 50,C 51,C 53) 121.93 -0.000189 0.04 121.97
10434 189. A(C 50,C 51,H 52) 119.57 0.000224 -0.03 119.54
10435 190. A(H 54,C 53,C 55) 120.02 -0.000073 0.01 120.04
10436 191. A(C 51,C 53,C 55) 120.03 0.000113 -0.02 120.01
10437 192. A(C 51,C 53,H 54) 119.95 -0.000040 0.00 119.96
10438 193. A(C 53,C 55,H 56) 120.30 -0.000010 0.00 120.30
10439 194. A(C 47,C 55,H 56) 120.40 0.000009 0.00 120.40
10440 195. A(C 47,C 55,C 53) 119.30 0.000001 -0.00 119.30
10441 196. A(H 57,C 58,C 59) 120.09 -0.000005 0.00 120.10
10442 197. A(C 59,C 58,C 66) 119.83 0.000049 -0.01 119.81
10443 198. A(H 57,C 58,C 66) 120.07 -0.000044 0.01 120.09
10444 199. A(H 60,C 59,C 61) 120.04 0.000014 -0.00 120.03
10445 200. A(C 58,C 59,C 61) 119.93 -0.000027 0.01 119.94
10446 201. A(C 58,C 59,H 60) 120.04 0.000013 -0.00 120.03
10447 202. A(H 62,C 61,C 63) 120.07 -0.000047 0.01 120.09
10448 203. A(C 59,C 61,C 63) 119.83 0.000053 -0.02 119.81
10449 204. A(C 59,C 61,H 62) 120.10 -0.000006 0.00 120.10
10450 205. A(H 64,C 63,C 65) 118.96 0.000078 -0.03 118.94
10451 206. A(C 61,C 63,C 65) 121.86 -0.000056 0.02 121.88
10452 207. A(C 61,C 63,H 64) 119.17 -0.000022 0.01 119.18
10453 208. A(Mn 0,C 65,B 8) 85.16 -0.000057 0.01 85.17
10454 209. A(C 63,C 65,C 66) 116.70 0.000035 -0.02 116.68
10455 210. A(B 8,C 65,C 66) 121.05 -0.000011 -0.01 121.04
10456 211. A(Mn 0,C 65,C 66) 98.02 0.000026 0.07 98.09
10457 212. A(B 8,C 65,C 63) 121.06 -0.000021 -0.00 121.05
10458 213. A(Mn 0,C 65,C 63) 97.99 0.000016 0.07 98.06
10459 214. A(C 65,C 66,H 67) 118.95 0.000081 -0.03 118.92
10460 215. A(C 58,C 66,H 67) 119.18 -0.000028 0.01 119.19
10461 216. A(C 58,C 66,C 65) 121.85 -0.000053 0.02 121.87
10462 217. A(Mn 0,C 68,O 69) 172.23 0.001181 -0.32 171.90
10463 218. D(Mn 0,C 3,N 2,C 6) -170.23 -0.000023 -0.30 -170.53
10464 219. D(N 2,C 3,Mn 0,C 42) 12.19 0.000002 -0.23 11.96
10465 220. D(N 1,C 3,N 2,B 8) 177.43 0.000026 0.32 177.75
10466 221. D(N 1,C 3,N 2,C 6) 1.04 0.000010 0.01 1.05
10467 222. D(Mn 0,C 3,N 1,C 9) -12.93 -0.000047 0.64 -12.29
10468 223. D(N 2,C 3,N 1,C 9) -178.79 0.000010 0.15 -178.64
10469 224. D(N 1,C 3,Mn 0,C 68) 34.90 0.000099 -0.66 34.24
10470 225. D(N 2,C 3,Mn 0,C 65) 23.69 0.000052 -0.03 23.66
10471 226. D(N 2,C 3,Mn 0,C 68) -159.68 0.000026 -0.15 -159.83
10472 227. D(Mn 0,C 3,N 1,C 4) 164.97 -0.000064 0.44 165.41
10473 228. D(Mn 0,C 3,N 2,B 8) 6.17 -0.000008 0.00 6.18
10474 229. D(N 1,C 3,Mn 0,C 43) -51.19 -0.000046 -0.49 -51.69
10475 230. D(N 2,C 3,Mn 0,C 15) -56.41 0.000069 -0.12 -56.52
10476 231. D(N 2,C 3,Mn 0,C 43) 114.23 -0.000119 0.01 114.25
10477 232. D(N 1,C 3,Mn 0,C 15) 138.17 0.000141 -0.63 137.54
10478 233. D(N 1,C 3,Mn 0,C 42) -153.24 0.000075 -0.73 -153.97
10479 234. D(N 1,C 3,Mn 0,C 65) -141.74 0.000124 -0.53 -142.27
10480 235. D(N 2,C 3,N 1,C 4) -0.89 -0.000006 -0.05 -0.94
10481 236. D(C 6,C 4,N 1,C 9) 178.67 0.000024 -0.09 178.57
10482 237. D(H 5,C 4,N 1,C 9) -1.35 0.000014 -0.09 -1.44
10483 238. D(C 6,C 4,N 1,C 3) 0.43 0.000002 0.08 0.51
10484 239. D(H 5,C 4,N 1,C 3) -179.58 -0.000009 0.08 -179.50
10485 240. D(H 7,C 6,C 4,H 5) 0.72 -0.000003 -0.01 0.71
10486 241. D(N 2,C 6,C 4,H 5) -179.77 0.000017 -0.07 -179.84
10487 242. D(N 2,C 6,C 4,N 1) 0.21 0.000005 -0.07 0.14
10488 243. D(C 4,C 6,N 2,C 3) -0.80 -0.000013 0.04 -0.76
10489 244. D(H 7,C 6,C 4,N 1) -179.30 -0.000014 -0.00 -179.30
10490 245. D(H 7,C 6,N 2,C 3) 178.76 0.000005 -0.02 178.74
10491 246. D(H 7,C 6,N 2,B 8) 2.73 -0.000028 -0.35 2.39
10492 247. D(C 4,C 6,N 2,B 8) -176.83 -0.000046 -0.29 -177.12
10493 248. D(N 14,B 8,N 2,C 3) 59.83 -0.000029 0.06 59.89
10494 249. D(C 65,B 8,N 2,C 3) -55.29 -0.000026 0.05 -55.24
10495 250. D(C 65,B 8,N 2,C 6) 120.42 0.000009 0.41 120.83
10496 251. D(C 50,B 8,N 2,C 6) -3.34 0.000063 0.35 -2.99
10497 252. D(N 14,B 8,N 2,C 6) -124.46 0.000006 0.42 -124.04
10498 253. D(C 50,B 8,N 2,C 3) -179.05 0.000028 -0.01 -179.06
10499 254. D(C 12,C 9,N 1,C 4) -66.54 0.000001 0.08 -66.45
10500 255. D(C 12,C 9,N 1,C 3) 111.23 0.000000 -0.13 111.10
10501 256. D(C 11,C 9,N 1,C 4) 53.28 -0.000027 0.13 53.40
10502 257. D(C 11,C 9,N 1,C 3) -128.96 -0.000028 -0.09 -129.05
10503 258. D(C 10,C 9,N 1,C 4) 172.67 -0.000019 0.11 172.78
10504 259. D(C 10,C 9,N 1,C 3) -9.56 -0.000020 -0.11 -9.67
10505 260. D(H 37,C 10,C 9,N 1) -176.02 0.000020 -0.13 -176.14
10506 261. D(H 38,C 10,C 9,C 12) -54.05 -0.000006 -0.12 -54.17
10507 262. D(H 37,C 10,C 9,C 11) -56.82 0.000002 -0.13 -56.96
10508 263. D(H 37,C 10,C 9,C 12) 64.52 0.000014 -0.14 64.38
10509 264. D(H 38,C 10,C 9,C 11) -175.40 -0.000019 -0.11 -175.51
10510 265. D(H 36,C 10,C 9,C 11) 61.93 0.000028 -0.16 61.77
10511 266. D(H 36,C 10,C 9,N 1) -57.27 0.000046 -0.15 -57.42
10512 267. D(H 36,C 10,C 9,C 12) -176.73 0.000040 -0.16 -176.89
10513 268. D(H 38,C 10,C 9,N 1) 65.41 -0.000000 -0.10 65.31
10514 269. D(H 41,C 11,C 9,C 12) -64.95 -0.000012 -0.03 -64.98
10515 270. D(H 41,C 11,C 9,N 1) 177.25 0.000107 -0.10 177.15
10516 271. D(H 40,C 11,C 9,C 12) 54.40 -0.000001 -0.04 54.36
10517 272. D(H 40,C 11,C 9,C 10) 175.18 -0.000053 -0.06 175.12
10518 273. D(H 40,C 11,C 9,N 1) -63.40 0.000118 -0.10 -63.50
10519 274. D(H 39,C 11,C 9,C 10) -63.30 -0.000095 -0.03 -63.33
10520 275. D(H 41,C 11,C 9,C 10) 55.83 -0.000064 -0.06 55.78
10521 276. D(H 39,C 11,C 9,C 12) 175.92 -0.000043 -0.01 175.91
10522 277. D(H 39,C 11,C 9,N 1) 58.12 0.000076 -0.07 58.05
10523 278. D(H 33,C 12,C 9,C 11) 62.06 0.000019 -0.02 62.03
10524 279. D(H 33,C 12,C 9,C 10) -57.89 0.000071 -0.01 -57.90
10525 280. D(H 33,C 12,C 9,N 1) -179.83 -0.000109 0.03 -179.80
10526 281. D(H 35,C 12,C 9,N 1) -60.26 -0.000077 0.00 -60.25
10527 282. D(H 35,C 12,C 9,C 10) 61.68 0.000103 -0.03 61.65
10528 283. D(H 35,C 12,C 9,C 11) -178.37 0.000051 -0.05 -178.41
10529 284. D(H 34,C 12,C 9,C 11) -57.73 -0.000003 -0.01 -57.74
10530 285. D(H 34,C 12,C 9,C 10) -177.68 0.000049 0.01 -177.67
10531 286. D(H 34,C 12,C 9,N 1) 60.38 -0.000131 0.04 60.42
10532 287. D(C 18,N 14,B 8,C 65) -120.44 -0.000002 -0.42 -120.86
10533 288. D(C 18,N 14,B 8,C 50) 3.32 -0.000052 -0.36 2.96
10534 289. D(C 18,N 14,B 8,N 2) 124.45 -0.000005 -0.43 124.02
10535 290. D(C 15,N 14,B 8,C 65) 55.28 0.000027 -0.05 55.24
10536 291. D(C 15,N 14,B 8,C 50) 179.05 -0.000022 0.01 179.06
10537 292. D(C 15,N 14,B 8,N 2) -59.83 0.000024 -0.06 -59.88
10538 293. D(N 13,C 15,N 14,C 18) -1.06 -0.000025 0.04 -1.02
10539 294. D(N 13,C 15,N 14,B 8) -177.46 -0.000037 -0.28 -177.75
10540 295. D(Mn 0,C 15,N 14,B 8) -6.17 -0.000002 -0.01 -6.18
10541 296. D(N 14,C 15,N 13,C 20) 178.83 0.000022 -0.22 178.61
10542 297. D(N 14,C 15,N 13,C 16) 0.92 0.000033 -0.01 0.92
10543 298. D(Mn 0,C 15,N 13,C 16) -164.99 0.000078 -0.43 -165.41
10544 299. D(N 14,C 15,Mn 0,C 68) 159.69 -0.000011 0.14 159.83
10545 300. D(N 14,C 15,Mn 0,C 65) -23.69 -0.000044 0.04 -23.65
10546 301. D(N 14,C 15,Mn 0,C 43) -12.14 -0.000005 0.20 -11.94
10547 302. D(N 14,C 15,Mn 0,C 42) -114.24 0.000126 -0.01 -114.25
10548 303. D(Mn 0,C 15,N 13,C 20) 12.92 0.000067 -0.64 12.28
10549 304. D(N 14,C 15,Mn 0,C 3) 56.40 -0.000069 0.12 56.53
10550 305. D(N 13,C 15,Mn 0,C 68) -34.84 -0.000069 0.58 -34.26
10551 306. D(N 13,C 15,Mn 0,C 65) 141.79 -0.000103 0.47 142.26
10552 307. D(Mn 0,C 15,N 14,C 18) 170.24 0.000010 0.31 170.54
10553 308. D(N 13,C 15,Mn 0,C 43) 153.33 -0.000064 0.64 153.97
10554 309. D(N 13,C 15,Mn 0,C 42) 51.24 0.000067 0.42 51.66
10555 310. D(N 13,C 15,Mn 0,C 3) -138.12 -0.000127 0.56 -137.56
10556 311. D(H 17,C 16,N 13,C 20) 1.34 -0.000023 0.11 1.45
10557 312. D(C 18,C 16,N 13,C 20) -178.70 -0.000057 0.16 -178.55
10558 313. D(C 18,C 16,N 13,C 15) -0.47 -0.000031 -0.02 -0.49
10559 314. D(H 17,C 16,N 13,C 15) 179.58 0.000003 -0.07 179.51
10560 315. D(H 19,C 18,C 16,H 17) -0.74 -0.000010 0.03 -0.72
10561 316. D(H 19,C 18,C 16,N 13) 179.30 0.000029 -0.02 179.29
10562 317. D(H 19,C 18,N 14,B 8) -2.71 0.000025 0.35 -2.36
10563 318. D(H 19,C 18,N 14,C 15) -178.75 -0.000003 0.00 -178.74
10564 319. D(N 14,C 18,C 16,N 13) -0.19 0.000014 0.05 -0.15
10565 320. D(N 14,C 18,C 16,H 17) 179.76 -0.000024 0.09 179.85
10566 321. D(C 16,C 18,N 14,C 15) 0.80 0.000010 -0.05 0.75
10567 322. D(C 16,C 18,N 14,B 8) 176.84 0.000039 0.29 177.13
10568 323. D(C 23,C 20,N 13,C 16) 66.54 0.000011 -0.13 66.41
10569 324. D(C 23,C 20,N 13,C 15) -111.23 0.000007 0.10 -111.13
10570 325. D(C 22,C 20,N 13,C 16) -53.27 0.000043 -0.18 -53.44
10571 326. D(C 22,C 20,N 13,C 15) 128.96 0.000039 0.05 129.01
10572 327. D(C 21,C 20,N 13,C 16) -172.66 0.000046 -0.16 -172.82
10573 328. D(C 21,C 20,N 13,C 15) 9.57 0.000042 0.07 9.64
10574 329. D(H 32,C 21,C 20,C 23) -64.51 -0.000016 0.14 -64.38
10575 330. D(H 32,C 21,C 20,N 13) 176.02 -0.000027 0.13 176.15
10576 331. D(H 31,C 21,C 20,C 23) 54.06 0.000011 0.11 54.17
10577 332. D(H 31,C 21,C 20,C 22) 175.40 0.000025 0.11 175.51
10578 333. D(H 31,C 21,C 20,N 13) -65.41 0.000000 0.11 -65.30
10579 334. D(H 30,C 21,C 20,C 23) 176.75 -0.000033 0.16 176.91
10580 335. D(H 32,C 21,C 20,C 22) 56.83 -0.000002 0.13 56.96
10581 336. D(H 30,C 21,C 20,C 22) -61.91 -0.000019 0.15 -61.75
10582 337. D(H 30,C 21,C 20,N 13) 57.28 -0.000044 0.15 57.43
10583 338. D(H 28,C 22,C 20,C 23) 64.93 0.000017 0.03 64.96
10584 339. D(H 28,C 22,C 20,C 21) -55.85 0.000061 0.05 -55.79
10585 340. D(H 28,C 22,C 20,N 13) -177.27 -0.000111 0.10 -177.18
10586 341. D(H 27,C 22,C 20,C 23) -175.93 0.000050 0.00 -175.93
10587 342. D(H 27,C 22,C 20,C 21) 63.28 0.000094 0.03 63.31
10588 343. D(H 29,C 22,C 20,N 13) 63.37 -0.000125 0.10 63.48
10589 344. D(H 27,C 22,C 20,N 13) -58.14 -0.000079 0.07 -58.07
10590 345. D(H 29,C 22,C 20,C 23) -54.42 0.000003 0.03 -54.38
10591 346. D(H 29,C 22,C 20,C 21) -175.20 0.000047 0.06 -175.14
10592 347. D(H 26,C 23,C 20,C 22) 57.70 0.000001 0.02 57.72
10593 348. D(H 26,C 23,C 20,C 21) 177.65 -0.000057 -0.00 177.65
10594 349. D(H 26,C 23,C 20,N 13) -60.40 0.000136 -0.04 -60.44
10595 350. D(H 25,C 23,C 20,C 22) 178.35 -0.000052 0.05 178.40
10596 351. D(H 25,C 23,C 20,C 21) -61.70 -0.000109 0.04 -61.67
10597 352. D(H 25,C 23,C 20,N 13) 60.24 0.000084 -0.01 60.24
10598 353. D(H 24,C 23,C 20,C 22) -62.08 -0.000021 0.03 -62.05
10599 354. D(H 24,C 23,C 20,C 21) 57.87 -0.000079 0.01 57.88
10600 355. D(H 24,C 23,C 20,N 13) 179.82 0.000114 -0.03 179.79
10601 356. D(C 50,C 48,C 47,C 55) 0.00 -0.000000 -0.00 -0.00
10602 357. D(C 50,C 48,C 47,H 46) 179.99 -0.000004 0.00 179.99
10603 358. D(H 49,C 48,C 47,C 55) -180.00 0.000002 -0.00 -180.00
10604 359. D(H 49,C 48,C 47,H 46) -0.01 -0.000002 0.00 -0.00
10605 360. D(C 51,C 50,C 48,H 49) 179.99 -0.000003 0.01 180.00
10606 361. D(B 8,C 50,C 48,H 49) -0.00 0.000000 0.00 -0.00
10607 362. D(B 8,C 50,C 48,C 47) -180.00 0.000002 -0.00 -180.00
10608 363. D(C 51,C 50,B 8,C 65) -179.95 0.000003 -0.00 -179.96
10609 364. D(C 51,C 50,B 8,N 14) 59.17 0.000032 -0.07 59.10
10610 365. D(C 51,C 50,B 8,N 2) -59.08 -0.000027 0.06 -59.02
10611 366. D(C 48,C 50,B 8,C 65) 0.04 -0.000001 0.00 0.05
10612 367. D(C 51,C 50,C 48,C 47) -0.00 -0.000001 0.00 0.00
10613 368. D(C 48,C 50,B 8,N 14) -120.83 0.000029 -0.07 -120.90
10614 369. D(C 48,C 50,B 8,N 2) 120.91 -0.000030 0.07 120.98
10615 370. D(C 53,C 51,C 50,C 48) -0.00 0.000002 -0.00 -0.00
10616 371. D(C 53,C 51,C 50,B 8) 180.00 -0.000002 0.00 180.00
10617 372. D(H 52,C 51,C 50,C 48) -179.98 0.000002 -0.00 -179.99
10618 373. D(H 52,C 51,C 50,B 8) 0.01 -0.000001 0.00 0.01
10619 374. D(C 55,C 53,C 51,H 52) 179.99 -0.000001 0.00 179.99
10620 375. D(C 55,C 53,C 51,C 50) 0.00 -0.000001 0.00 0.00
10621 376. D(H 54,C 53,C 51,H 52) -0.01 -0.000000 0.00 -0.01
10622 377. D(H 54,C 53,C 51,C 50) -180.00 0.000000 -0.00 -180.00
10623 378. D(H 56,C 55,C 53,H 54) 0.00 0.000001 -0.00 -0.00
10624 379. D(H 56,C 55,C 53,C 51) -180.00 0.000002 -0.00 -180.00
10625 380. D(C 47,C 55,C 53,H 54) 180.00 -0.000001 0.00 180.00
10626 381. D(C 47,C 55,C 53,C 51) -0.00 -0.000000 0.00 -0.00
10627 382. D(H 56,C 55,C 47,C 48) 180.00 -0.000001 0.00 180.00
10628 383. D(H 56,C 55,C 47,H 46) 0.01 0.000002 -0.00 0.00
10629 384. D(C 53,C 55,C 47,C 48) 0.00 0.000001 -0.00 -0.00
10630 385. D(C 53,C 55,C 47,H 46) -179.99 0.000004 -0.01 -179.99
10631 386. D(C 61,C 59,C 58,C 66) -0.01 0.000009 -0.03 -0.04
10632 387. D(C 61,C 59,C 58,H 57) 179.35 0.000001 0.02 179.37
10633 388. D(H 60,C 59,C 58,C 66) -179.84 -0.000010 0.00 -179.84
10634 389. D(H 60,C 59,C 58,H 57) -0.48 -0.000018 0.05 -0.43
10635 390. D(C 63,C 61,C 59,H 60) 179.84 0.000010 -0.00 179.84
10636 391. D(C 63,C 61,C 59,C 58) 0.01 -0.000009 0.03 0.04
10637 392. D(H 62,C 61,C 59,H 60) 0.48 0.000018 -0.05 0.43
10638 393. D(H 62,C 61,C 59,C 58) -179.35 -0.000001 -0.02 -179.37
10639 394. D(C 65,C 63,C 61,H 62) 179.74 -0.000000 -0.02 179.72
10640 395. D(C 65,C 63,C 61,C 59) 0.38 0.000007 -0.07 0.32
10641 396. D(H 64,C 63,C 61,H 62) -1.39 -0.000036 0.16 -1.23
10642 397. D(H 64,C 63,C 61,C 59) 179.25 -0.000028 0.11 179.37
10643 398. D(C 66,C 65,C 63,C 61) -0.73 -0.000005 0.10 -0.64
10644 399. D(B 8,C 65,C 63,H 64) -11.95 0.000044 -0.25 -12.21
10645 400. D(B 8,C 65,C 63,C 61) 166.92 0.000007 -0.07 166.85
10646 401. D(Mn 0,C 65,C 63,C 61) -103.93 -0.000053 -0.02 -103.95
10647 402. D(C 66,C 65,B 8,C 50) 83.54 0.000003 -0.08 83.46
10648 403. D(C 66,C 65,B 8,N 14) -153.59 -0.000002 -0.04 -153.63
10649 404. D(C 63,C 65,B 8,C 50) -83.58 -0.000015 0.09 -83.48
10650 405. D(C 63,C 65,B 8,N 14) 39.29 -0.000020 0.14 39.43
10651 406. D(C 63,C 65,B 8,N 2) 153.55 0.000003 0.05 153.60
10652 407. D(Mn 0,C 65,B 8,C 50) -180.00 -0.000001 0.00 -179.99
10653 408. D(Mn 0,C 65,B 8,N 14) -57.13 -0.000005 0.05 -57.08
10654 409. D(Mn 0,C 65,B 8,N 2) 57.13 0.000018 -0.04 57.09
10655 410. D(C 66,C 65,Mn 0,C 43) -13.04 0.000019 -0.04 -13.09
10656 411. D(C 66,C 65,Mn 0,C 42) -105.51 -0.000060 0.01 -105.51
10657 412. D(C 66,C 65,Mn 0,C 15) 164.95 -0.000028 -0.05 164.90
10658 413. D(C 66,C 65,Mn 0,C 3) 76.48 -0.000010 0.02 76.50
10659 414. D(C 63,C 65,Mn 0,C 43) 105.51 0.000066 -0.03 105.48
10660 415. D(C 66,C 65,B 8,N 2) -39.33 0.000022 -0.13 -39.45
10661 416. D(C 63,C 65,Mn 0,C 42) 13.04 -0.000013 0.02 13.06
10662 417. D(C 63,C 65,Mn 0,C 15) -76.49 0.000019 -0.03 -76.53
10663 418. D(C 63,C 65,Mn 0,C 3) -164.96 0.000037 0.03 -164.93
10664 419. D(Mn 0,C 65,C 63,H 64) 77.19 -0.000016 -0.20 77.00
10665 420. D(B 8,C 65,Mn 0,C 43) -133.76 0.000038 -0.03 -133.80
10666 421. D(B 8,C 65,Mn 0,C 42) 133.77 -0.000042 0.02 133.79
10667 422. D(B 8,C 65,Mn 0,C 15) 44.23 -0.000009 -0.04 44.20
10668 423. D(C 66,C 65,C 63,H 64) -179.61 0.000031 -0.09 -179.69
10669 424. D(B 8,C 65,Mn 0,C 3) -44.24 0.000009 0.03 -44.21
10670 425. D(H 67,C 66,C 65,C 63) 179.60 -0.000031 0.09 179.69
10671 426. D(H 67,C 66,C 65,B 8) 11.94 -0.000042 0.25 12.20
10672 427. D(H 67,C 66,C 65,Mn 0) -77.22 0.000010 0.20 -77.02
10673 428. D(C 58,C 66,C 65,C 63) 0.73 0.000005 -0.09 0.64
10674 429. D(C 58,C 66,C 65,B 8) -166.93 -0.000006 0.07 -166.85
10675 430. D(C 58,C 66,C 65,Mn 0) 103.91 0.000047 0.02 103.93
10676 431. D(H 67,C 66,C 58,C 59) -179.24 0.000029 -0.12 -179.36
10677 432. D(H 67,C 66,C 58,H 57) 1.40 0.000036 -0.16 1.23
10678 433. D(C 65,C 66,C 58,C 59) -0.37 -0.000007 0.06 -0.31
10679 434. D(C 65,C 66,C 58,H 57) -179.74 0.000001 0.02 -179.72
10680 435. D(O 69,C 68,C 65,C 66) -59.10 -0.000032 0.05 -59.04
10681 436. D(O 69,C 68,C 65,C 63) 59.03 0.000010 0.05 59.08
10682 437. D(O 69,C 68,C 65,B 8) 179.97 -0.000016 0.05 180.03
10683 438. D(O 69,C 68,Mn 0,C 43) -46.37 -0.000024 0.02 -46.35
10684 439. D(O 69,C 68,Mn 0,C 42) 46.34 0.000038 -0.01 46.33
10685 440. D(O 69,C 68,Mn 0,C 15) 135.05 0.000006 0.01 135.07
10686 441. D(O 69,C 68,Mn 0,C 3) -135.07 0.000004 -0.01 -135.08
10687 ----------------------------------------------------------------------------
10688
10689 *************************************************************
10690 * GEOMETRY OPTIMIZATION CYCLE 7 *
10691 *************************************************************
10692---------------------------------
10693CARTESIAN COORDINATES (ANGSTROEM)
10694---------------------------------
10695 Mn 1.171647 0.000263 0.748981
10696 N 0.674927 -2.644809 -1.203014
10697 N -0.930694 -1.252550 -0.761784
10698 C 0.407533 -1.445351 -0.579345
10699 C -0.498635 -3.174738 -1.735244
10700 H -0.520468 -4.114573 -2.260701
10701 C -1.496555 -2.302083 -1.454556
10702 H -2.549481 -2.345145 -1.680925
10703 B -1.636683 -0.000479 -0.141632
10704 C 1.940199 -3.442255 -1.349373
10705 C 3.154862 -2.660262 -0.879718
10706 C 2.123979 -3.782209 -2.838293
10707 C 1.785741 -4.721256 -0.511767
10708 N 0.673615 2.644962 -1.203375
10709 N -0.931228 1.251883 -0.761894
10710 C 0.406945 1.445370 -0.579618
10711 C -0.500175 3.173974 -1.736012
10712 H -0.522476 4.113682 -2.261684
10713 C -1.497644 2.300844 -1.455166
10714 H -2.550633 2.343200 -1.681457
10715 C 1.938294 3.443463 -1.349353
10716 C 3.153382 2.662966 -0.878324
10717 C 2.122805 3.782606 -2.838379
10718 C 1.782072 4.722848 -0.512669
10719 H 2.690488 5.328182 -0.593820
10720 H 1.622932 4.472885 0.541018
10721 H 0.936844 5.325936 -0.858436
10722 H 2.161124 2.866776 -3.437080
10723 H 3.066977 4.321110 -2.965254
10724 H 1.321616 4.419125 -3.223335
10725 H 3.252393 1.722446 -1.423162
10726 H 3.111736 2.463826 0.191847
10727 H 4.045016 3.266900 -1.073119
10728 H 2.694517 -5.325984 -0.593386
10729 H 0.940612 -5.325156 -0.856383
10730 H 1.627383 -4.470758 0.541911
10731 H 3.252450 -1.719876 -1.425054
10732 H 4.047034 -3.263325 -1.074751
10733 H 3.113663 -2.460548 0.190361
10734 H 2.160690 -2.866769 -3.437687
10735 H 1.323323 -4.420048 -3.222183
10736 H 3.068738 -4.319610 -2.965492
10737 C 1.526795 1.303568 1.946811
10738 C 1.527060 -1.302856 1.947023
10739 O 1.841687 2.121444 2.710217
10740 O 1.842039 -2.120701 2.710427
10741 H -6.287291 0.000218 1.065535
10742 C -5.562868 -0.000263 0.254453
10743 C -4.194874 -0.000027 0.541803
10744 H -3.879377 0.000713 1.582872
10745 C -3.222524 -0.000749 -0.470550
10746 C -3.692590 -0.001679 -1.798963
10747 H -2.978618 -0.002458 -2.620920
10748 C -5.055139 -0.001955 -2.100652
10749 H -5.381668 -0.002744 -3.138001
10750 C -5.998725 -0.001235 -1.070636
10751 H -7.061228 -0.001453 -1.300229
10752 H -1.325859 -2.151769 4.131231
10753 C -1.332986 -1.209478 3.590124
10754 C -1.337115 -0.000789 4.289034
10755 H -1.340268 -0.000909 5.375902
10756 C -1.332889 1.208035 3.590413
10757 H -1.325677 2.150244 4.131652
10758 C -1.325400 1.202786 2.196602
10759 H -1.332619 2.150225 1.662807
10760 C -1.328490 -0.000510 1.454440
10761 C -1.325539 -1.204021 2.196322
10762 H -1.332997 -2.151239 1.662101
10763 C 2.900287 0.000436 0.416118
10764 O 4.066677 0.000593 0.359032
10765
10766----------------------------
10767CARTESIAN COORDINATES (A.U.)
10768----------------------------
10769 NO LB ZA FRAG MASS X Y Z
10770 0 Mn 25.0000 0 54.940 2.214093 0.000497 1.415370
10771 1 N 7.0000 0 14.007 1.275428 -4.997965 -2.273368
10772 2 N 7.0000 0 14.007 -1.758756 -2.366977 -1.439563
10773 3 C 6.0000 0 12.011 0.770126 -2.731318 -1.094803
10774 4 C 6.0000 0 12.011 -0.942283 -5.999386 -3.279136
10775 5 H 1.0000 0 1.008 -0.983543 -7.775416 -4.272105
10776 6 C 6.0000 0 12.011 -2.828079 -4.350306 -2.748713
10777 7 H 1.0000 0 1.008 -4.817821 -4.431682 -3.176487
10778 8 B 5.0000 0 10.810 -3.092883 -0.000905 -0.267646
10779 9 C 6.0000 0 12.011 3.666444 -6.504919 -2.549945
10780 10 C 6.0000 0 12.011 5.961826 -5.027166 -1.662427
10781 11 C 6.0000 0 12.011 4.013739 -7.147340 -5.363597
10782 12 C 6.0000 0 12.011 3.374561 -8.921881 -0.967099
10783 13 N 7.0000 0 14.007 1.272948 4.998254 -2.274050
10784 14 N 7.0000 0 14.007 -1.759766 2.365716 -1.439770
10785 15 C 6.0000 0 12.011 0.769015 2.731354 -1.095319
10786 16 C 6.0000 0 12.011 -0.945193 5.997941 -3.280587
10787 17 H 1.0000 0 1.008 -0.987337 7.773732 -4.273962
10788 18 C 6.0000 0 12.011 -2.830137 4.347964 -2.749865
10789 19 H 1.0000 0 1.008 -4.819997 4.428007 -3.177494
10790 20 C 6.0000 0 12.011 3.662845 6.507202 -2.549907
10791 21 C 6.0000 0 12.011 5.959028 5.032277 -1.659791
10792 22 C 6.0000 0 12.011 4.011520 7.148089 -5.363759
10793 23 C 6.0000 0 12.011 3.367628 8.924889 -0.968804
10794 24 H 1.0000 0 1.008 5.084285 10.068805 -1.122158
10795 25 H 1.0000 0 1.008 3.066897 8.452528 1.022377
10796 26 H 1.0000 0 1.008 1.770379 10.064561 -1.622210
10797 27 H 1.0000 0 1.008 4.083933 5.417421 -6.495140
10798 28 H 1.0000 0 1.008 5.795746 8.165714 -5.603519
10799 29 H 1.0000 0 1.008 2.497492 8.350935 -6.091221
10800 30 H 1.0000 0 1.008 6.146133 3.254950 -2.689387
10801 31 H 1.0000 0 1.008 5.880329 4.655957 0.362538
10802 32 H 1.0000 0 1.008 7.643973 6.173546 -2.027900
10803 33 H 1.0000 0 1.008 5.091900 -10.064651 -1.121337
10804 34 H 1.0000 0 1.008 1.777499 -10.063086 -1.618329
10805 35 H 1.0000 0 1.008 3.075307 -8.448509 1.024063
10806 36 H 1.0000 0 1.008 6.146239 -3.250095 -2.692962
10807 37 H 1.0000 0 1.008 7.647786 -6.166790 -2.030986
10808 38 H 1.0000 0 1.008 5.883971 -4.649762 0.359731
10809 39 H 1.0000 0 1.008 4.083111 -5.417408 -6.496288
10810 40 H 1.0000 0 1.008 2.500718 -8.352680 -6.089044
10811 41 H 1.0000 0 1.008 5.799075 -8.162881 -5.603968
10812 42 C 6.0000 0 12.011 2.885225 2.463387 3.678940
10813 43 C 6.0000 0 12.011 2.885726 -2.462040 3.679341
10814 44 O 8.0000 0 15.999 3.480283 4.008949 5.121568
10815 45 O 8.0000 0 15.999 3.480949 -4.007544 5.121964
10816 46 H 1.0000 0 1.008 -11.881258 0.000412 2.013568
10817 47 C 6.0000 0 12.011 -10.512297 -0.000497 0.480846
10818 48 C 6.0000 0 12.011 -7.927162 -0.000051 1.023860
10819 49 H 1.0000 0 1.008 -7.330961 0.001348 2.991195
10820 50 C 6.0000 0 12.011 -6.089687 -0.001416 -0.889210
10821 51 C 6.0000 0 12.011 -6.977983 -0.003174 -3.399548
10822 52 H 1.0000 0 1.008 -5.628773 -0.004644 -4.952821
10823 53 C 6.0000 0 12.011 -9.552828 -0.003695 -3.969657
10824 54 H 1.0000 0 1.008 -10.169879 -0.005186 -5.929962
10825 55 C 6.0000 0 12.011 -11.335947 -0.002333 -2.023208
10826 56 H 1.0000 0 1.008 -13.343786 -0.002746 -2.457076
10827 57 H 1.0000 0 1.008 -2.505511 -4.066254 7.806894
10828 58 C 6.0000 0 12.011 -2.518978 -2.285582 6.784352
10829 59 C 6.0000 0 12.011 -2.526780 -0.001490 8.105099
10830 60 H 1.0000 0 1.008 -2.532740 -0.001717 10.158983
10831 61 C 6.0000 0 12.011 -2.518795 2.282856 6.784898
10832 62 H 1.0000 0 1.008 -2.505167 4.063372 7.807690
10833 63 C 6.0000 0 12.011 -2.504644 2.272936 4.150976
10834 64 H 1.0000 0 1.008 -2.518286 4.063336 3.142249
10835 65 C 6.0000 0 12.011 -2.510482 -0.000963 2.748493
10836 66 C 6.0000 0 12.011 -2.504907 -2.275269 4.150447
10837 67 H 1.0000 0 1.008 -2.518999 -4.065252 3.140917
10838 68 C 6.0000 0 12.011 5.480747 0.000824 0.786349
10839 69 O 8.0000 0 15.999 7.684905 0.001120 0.678473
10840
10841--------------------------------
10842INTERNAL COORDINATES (ANGSTROEM)
10843--------------------------------
10844 Mn 0 0 0 0.000000000000 0.00000000 0.00000000
10845 N 1 0 0 3.324669347717 0.00000000 0.00000000
10846 N 2 1 0 2.170504026293 58.72412420 0.00000000
10847 C 3 2 1 1.364297448547 37.90094038 5.85782137
10848 C 2 1 3 1.393320047014 130.74581547 351.44653800
10849 H 5 2 1 1.076973125516 122.36777947 187.55744161
10850 C 5 2 1 1.355048834834 107.23126646 7.56993102
10851 H 7 5 2 1.077845414417 130.55565496 180.69594018
10852 B 3 2 1 1.565468824439 157.99782574 0.65354766
10853 C 2 1 3 1.502748148580 110.70608757 179.92978312
10854 C 10 2 1 1.519044427316 111.71372467 345.50408400
10855 C 10 2 1 1.538255094417 108.18817228 226.12680951
10856 C 10 2 1 1.536647299384 107.69583650 106.27251867
10857 N 1 2 3 3.324780443848 105.40883575 296.19623909
10858 N 9 3 2 1.565503512442 106.23919456 63.58229259
10859 C 15 9 3 1.364320026092 120.16602117 300.11687440
10860 C 14 1 2 1.393318961062 130.74448754 72.33288306
10861 H 17 14 1 1.076977052173 122.36559182 172.45454453
10862 C 17 14 1 1.355055620817 107.23274077 352.45333715
10863 H 19 17 14 1.077861965132 130.56338834 179.28599898
10864 C 14 1 2 1.502772731626 110.71036242 243.84654056
10865 C 21 14 1 1.519039767841 111.71788116 14.45451952
10866 C 21 14 1 1.538265797977 108.18704212 133.83308873
10867 C 21 14 1 1.536642735329 107.69485147 253.68798801
10868 H 24 21 14 1.094638497190 109.61413123 179.78749190
10869 H 24 21 14 1.094561257765 110.41398126 60.23681960
10870 H 24 21 14 1.094386248021 111.42638028 299.55868319
10871 H 23 21 14 1.094831354645 110.43303710 301.93159138
10872 H 23 21 14 1.094323636168 108.91765825 182.82412967
10873 H 23 21 14 1.093275562202 112.41432460 63.47862377
10874 H 22 21 14 1.091435363261 111.13317558 57.43190375
10875 H 22 21 14 1.089337749914 111.59078843 294.69526231
10876 H 22 21 14 1.094391663098 108.23842498 176.14599895
10877 H 13 10 2 1.094637891011 109.61667056 180.19634989
10878 H 13 10 2 1.094393504181 111.42418099 60.42364649
10879 H 13 10 2 1.094560672766 110.41299547 299.74868987
10880 H 11 10 2 1.091439158441 111.13470604 302.58389105
10881 H 11 10 2 1.094391706904 108.24586097 183.85878550
10882 H 11 10 2 1.089336266607 111.58306802 65.30728809
10883 H 12 10 2 1.094829851461 110.43444155 58.04758079
10884 H 12 10 2 1.093279486829 112.41512667 296.49749983
10885 H 12 10 2 1.094326176308 108.91589328 177.15456810
10886 C 1 2 3 1.805416773225 173.33956903 129.64708077
10887 C 1 2 3 1.805475319070 81.07039783 117.74899679
10888 O 43 1 44 1.162267982689 175.60422110 72.35433320
10889 O 44 1 2 1.162268250789 175.60872282 106.16901600
10890 H 9 3 2 4.804727207062 122.42235826 211.34850021
10891 C 47 9 3 1.087493755169 33.67893623 288.69714603
10892 C 48 47 9 1.397847956453 119.90715673 0.00000000
10893 H 49 48 47 1.087825053815 118.72211097 0.00000000
10894 C 49 48 47 1.403682340646 121.98264650 179.99400776
10895 C 51 49 48 1.409129401087 116.66810148 0.00000000
10896 H 52 51 49 1.088746087406 119.53507564 180.01164369
10897 C 52 51 49 1.395549083920 121.97129700 0.00000000
10898 H 54 52 51 1.087526907945 119.95728355 180.00394209
10899 C 48 47 9 1.394930451636 120.02277327 179.99162538
10900 H 56 48 47 1.087025969848 120.40079030 0.00000000
10901 H 46 44 1 3.472064015538 91.59372599 157.39082603
10902 C 58 46 44 1.086627510270 78.13832740 342.56677458
10903 C 59 58 46 1.396216610609 120.09592171 249.04131906
10904 H 60 59 58 1.086873088463 120.03207442 359.56980914
10905 C 60 59 58 1.396188864702 119.93592712 179.36621001
10906 H 62 60 59 1.086622221658 120.10076580 180.63438198
10907 C 62 60 59 1.393841221103 119.80975285 0.03998154
10908 H 64 62 60 1.087487667397 119.17801209 179.36898949
10909 C 64 62 60 1.413766370426 121.87960603 0.31539451
10910 C 59 58 46 1.393833104958 120.08722150 68.44789717
10911 H 67 59 58 1.087505872682 119.19455668 1.23274362
10912 C 1 2 3 1.760395259120 92.04997870 203.49021787
10913 O 69 1 2 1.167786210879 171.90258373 232.74401308
10914
10915---------------------------
10916INTERNAL COORDINATES (A.U.)
10917---------------------------
10918 Mn 0 0 0 0.000000000000 0.00000000 0.00000000
10919 N 1 0 0 6.282714553028 0.00000000 0.00000000
10920 N 2 1 0 4.101658182267 58.72412420 0.00000000
10921 C 3 2 1 2.578148542961 37.90094038 5.85782137
10922 C 2 1 3 2.632993305758 130.74581547 351.44653800
10923 H 5 2 1 2.035184260818 122.36777947 187.55744161
10924 C 5 2 1 2.560671195926 107.23126646 7.56993102
10925 H 7 5 2 2.036832647950 130.55565496 180.69594018
10926 B 3 2 1 2.958307349382 157.99782574 0.65354766
10927 C 2 1 3 2.839782449073 110.70608757 179.92978312
10928 C 10 2 1 2.870577952887 111.71372467 345.50408400
10929 C 10 2 1 2.906880852557 108.18817228 226.12680951
10930 C 10 2 1 2.903842560265 107.69583650 106.27251867
10931 N 1 2 3 6.282924494289 105.40883575 296.19623909
10932 N 9 3 2 2.958372900207 106.23919456 63.58229259
10933 C 15 9 3 2.578191208338 120.16602117 300.11687440
10934 C 14 1 2 2.632991253606 130.74448754 72.33288306
10935 H 17 14 1 2.035191681126 122.36559182 172.45454453
10936 C 17 14 1 2.560684019574 107.23274077 352.45333715
10937 H 19 17 14 2.036863924270 130.56338834 179.28599898
10938 C 14 1 2 2.839828904298 110.71036242 243.84654056
10939 C 21 14 1 2.870569147756 111.71788116 14.45451952
10940 C 21 14 1 2.906901079355 108.18704212 133.83308873
10941 C 21 14 1 2.903833935452 107.69485147 253.68798801
10942 H 24 21 14 2.068566975336 109.61413123 179.78749190
10943 H 24 21 14 2.068421013976 110.41398126 60.23681960
10944 H 24 21 14 2.068090293489 111.42638028 299.55868319
10945 H 23 21 14 2.068931423109 110.43303710 301.93159138
10946 H 23 21 14 2.067971974235 108.91765825 182.82412967
10947 H 23 21 14 2.065991401470 112.41432460 63.47862377
10948 H 22 21 14 2.062513929441 111.13317558 57.43190375
10949 H 22 21 14 2.058550014680 111.59078843 294.69526231
10950 H 22 21 14 2.068100526502 108.23842498 176.14599895
10951 H 13 10 2 2.068565829823 109.61667056 180.19634989
10952 H 13 10 2 2.068104005644 111.42418099 60.42364649
10953 H 13 10 2 2.068419908488 110.41299547 299.74868987
10954 H 11 10 2 2.062521101290 111.13470604 302.58389105
10955 H 11 10 2 2.068100609283 108.24586097 183.85878550
10956 H 11 10 2 2.058547211635 111.58306802 65.30728809
10957 H 12 10 2 2.068928582503 110.43444155 58.04758079
10958 H 12 10 2 2.065998817940 112.41512667 296.49749983
10959 H 12 10 2 2.067976774404 108.91589328 177.15456810
10960 C 1 2 3 3.411743258984 173.33956903 129.64708077
10961 C 1 2 3 3.411853894597 81.07039783 117.74899679
10962 O 43 1 44 2.196368181507 175.60422110 72.35433320
10963 O 44 1 2 2.196368688143 175.60872282 106.16901600
10964 H 9 3 2 9.079618569547 122.42235826 211.34850021
10965 C 47 9 3 2.055065369619 33.67893623 288.69714603
10966 C 48 47 9 2.641549814558 119.90715673 0.00000000
10967 H 49 48 47 2.055691433329 118.72211097 0.00000000
10968 C 49 48 47 2.652575202842 121.98264650 179.99400776
10969 C 51 49 48 2.662868655311 116.66810148 0.00000000
10970 H 52 51 49 2.057431934575 119.53507564 180.01164369
10971 C 52 51 49 2.637205575053 121.97129700 0.00000000
10972 H 54 52 51 2.055128019286 119.95728355 180.00394209
10973 C 48 47 9 2.636036529459 120.02277327 179.99162538
10974 H 56 48 47 2.054181383472 120.40079030 0.00000000
10975 H 46 44 1 6.561250108811 91.59372599 157.39082603
10976 C 58 46 44 2.053428403994 78.13832740 342.56677458
10977 C 59 58 46 2.638467017683 120.09592171 249.04131906
10978 H 60 59 58 2.053892479525 120.03207442 359.56980914
10979 C 60 59 58 2.638414585517 119.93592712 179.36621001
10980 H 62 60 59 2.053418409966 120.10076580 180.63438198
10981 C 62 60 59 2.633978182055 119.80975285 0.03998154
10982 H 64 62 60 2.055053865397 119.17801209 179.36898949
10983 C 64 62 60 2.671631257452 121.87960603 0.31539451
10984 C 59 58 46 2.633962844763 120.08722150 68.44789717
10985 H 67 59 58 2.055088268401 119.19455668 1.23274362
10986 C 1 2 3 3.326664927190 92.04997870 203.49021787
10987 O 69 1 2 2.206796121531 171.90258373 232.74401308
10988
10989
10990
10991 ************************************************************
10992 * Program running with 16 parallel MPI-processes *
10993 * working on a common directory *
10994 ************************************************************
10995 One Electron integrals ... done
10996 Pre-screening matrix ... done
10997
10998
10999 ************************************************************
11000 * Program running with 16 parallel MPI-processes *
11001 * working on a common directory *
11002 ************************************************************
11003
11004Diagonalization of the overlap matrix:
11005Smallest eigenvalue ... 4.369e-06
11006Time for diagonalization ... 0.317 sec
11007Threshold for overlap eigenvalues ... 1.000e-08
11008Number of eigenvalues below threshold ... 0
11009Time for construction of square roots ... 0.280 sec
11010Total time needed ... 0.605 sec
11011
11012-------------------
11013DFT GRID GENERATION
11014-------------------
11015
11016General Integration Accuracy IntAcc ... 5.010
11017Radial Grid Type RadialGrid ... Gauss-Chebyshev
11018Angular Grid (max. acc.) AngularGrid ... Lebedev-434
11019Angular grid pruning method GridPruning ... 3 (G Style)
11020Weight generation scheme WeightScheme... Becke
11021Basis function cutoff BFCut ... 1.0000e-11
11022Integration weight cutoff WCut ... 1.0000e-14
11023Grids for H and He will be reduced by one unit
11024
11025# of grid points (after initial pruning) ... 625848 ( 0.0 sec)
11026# of grid points (after weights+screening) ... 521447 ( 1.6 sec)
11027nearest neighbour list constructed ... 0.0 sec
11028Grid point re-assignment to atoms done ... 0.1 sec
11029Grid point division into batches done ... 3.2 sec
11030Reduced shell lists constructed in 4.7 sec
11031
11032Total number of grid points ... 521447
11033Total number of batches ... 8187
11034Average number of points per batch ... 63
11035Average number of grid points per atom ... 7449
11036Average number of shells per batch ... 273.05 (49.65%)
11037Average number of basis functions per batch ... 680.76 (49.19%)
11038Average number of large shells per batch ... 177.10 (64.86%)
11039Average number of large basis fcns per batch ... 438.97 (64.48%)
11040Maximum spatial batch extension ... 7.27, 16.20, 11.27 au
11041Average spatial batch extension ... 0.06, 0.06, 0.06 au
11042
11043Time for grid setup = 6.368 sec
11044
11045
11046------------------------------------------------------------------------------
11047 CPCM SOLVATION MODEL
11048------------------------------------------------------------------------------
11049CPCM parameters:
11050 Epsilon ... 7.2500
11051 Refrac ... 1.4070
11052 Rsolv ... 1.3000
11053 Surface type ... GEPOL SES
11054 Epsilon function type ... CPCM
11055Solvent: ... THF
11056SMD-CDS solvent descriptors:
11057 Soln ... 1.4050
11058 Soln25 ... 1.4044
11059 Sola ... 0.0000
11060 Solb ... 0.4800
11061 Solg ... 39.4400
11062 Solc ... 0.0000
11063 Solh ... 0.0000
11064Radii:
11065 Radius for Mn used is 3.7228 Bohr (= 1.9700 Ang.)
11066 Radius for N used is 3.5716 Bohr (= 1.8900 Ang.)
11067 Radius for C used is 3.4960 Bohr (= 1.8500 Ang.)
11068 Radius for H used is 2.2677 Bohr (= 1.2000 Ang.)
11069 Radius for B used is 3.6283 Bohr (= 1.9200 Ang.)
11070 Radius for O used is 4.3350 Bohr (= 2.2940 Ang.)
11071Calculating surface ... done! ( 0.5s)
11072GEPOL surface points ... 2424
11073GEPOL Volume ... 4156.4105
11074GEPOL Surface-area ... 1709.1325
11075Calculating surface distance matrix ... done! ( 0.1s)
11076Performing Cholesky decomposition & store ... done! ( 0.3s)
11077Overall time for CPCM initialization ... 0.9s
11078--------------
11079SCF ITERATIONS
11080--------------
11081ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
11082 *** Starting incremental Fock matrix formation ***
11083 0 -2745.9932632200 0.000000000000 0.00303068 0.00001175 0.0046475 0.7000
11084 1 -2745.9933376277 -0.000074407744 0.00292450 0.00001051 0.0035648 0.7000
11085 ***Turning on DIIS***
11086 2 -2745.9933949135 -0.000057285813 0.00732305 0.00002647 0.0025789 0.0000
11087 3 -2745.9935293991 -0.000134485565 0.00102919 0.00000666 0.0003672 0.0000
11088 4 -2745.9935005538 0.000028845266 0.00052005 0.00000215 0.0045116 0.0000
11089 5 -2745.9935234606 -0.000022906821 0.00026467 0.00000142 0.0020032 0.0000
11090 6 -2745.9935291047 -0.000005644034 0.00070293 0.00000257 0.0007459 0.0000
11091 7 -2745.9935297918 -0.000000687105 0.00053548 0.00000195 0.0005105 0.0000
11092 8 -2745.9935301077 -0.000000315931 0.00054912 0.00000198 0.0000285 0.0000
11093 9 -2745.9935300120 0.000000095650 0.00029654 0.00000095 0.0000466 0.0000
11094 10 -2745.9935299941 0.000000017912 0.00012407 0.00000085 0.0000169 0.0000
11095 11 -2745.9935298665 0.000000127624 0.00027711 0.00000119 0.0000040 0.0000
11096 12 -2745.9935298488 0.000000017734 0.00015931 0.00000071 0.0000043 0.0000
11097 ***DIIS convergence achieved***
11098
11099 *****************************************************
11100 * SUCCESS *
11101 * SCF CONVERGED AFTER 13 CYCLES *
11102 *****************************************************
11103
11104
11105SMD CDS free energy correction energy : -8.07900 Kcal/mol
11106Total Energy after SMD CDS correction = -2746.006404592 Eh
11107Total Energy : -2746.00640459 Eh -74722.63309 eV
11108 Last Energy change ... -3.8838e-08 Tolerance : 1.0000e-08
11109 Last MAX-Density change ... 1.8763e-04 Tolerance : 1.0000e-07
11110 **** THE GBW FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.gbw) ****
11111 **** DENSITY FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.scfp.tmp) ****
11112 **** ENERGY FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.en.tmp) ****
11113Total SCF time: 0 days 0 hours 3 min 0 sec
11114
11115
11116-------------------------------------------------------------------------------
11117 DFT DISPERSION CORRECTION
11118
11119 DFTD3 V3.1 Rev 1
11120 USING Becke-Johnson damping
11121-------------------------------------------------------------------------------
11122------------------------- ----------------
11123Dispersion correction -0.156727857
11124------------------------- ----------------
11125
11126
11127------------------------- --------------------
11128FINAL SINGLE POINT ENERGY -2746.163132449009
11129------------------------- --------------------
11130
11131
11132
11133 ************************************************************
11134 * Program running with 16 parallel MPI-processes *
11135 * working on a common directory *
11136 ************************************************************
11137------------------------------------------------------------------------------
11138 ORCA SCF GRADIENT CALCULATION
11139------------------------------------------------------------------------------
11140
11141Gradient of the Kohn-Sham DFT energy:
11142Kohn-Sham wavefunction type ... RKS
11143Hartree-Fock exchange scaling ... 0.000
11144Number of operators ... 1
11145Number of atoms ... 70
11146Basis set dimensions ... 1384
11147Integral neglect threshold ... 2.5e-11
11148Integral primitive cutoff ... 2.5e-12
11149
11150Nuclear repulsion gradient ... done
11151One Electron Gradient ... done
11152Pre-screening matrix ... done
11153RI-J gradient ... done
11154Exchange-correlation gradient ... done
11155Dispersion correction ... done
11156
11157------------------
11158CARTESIAN GRADIENT
11159------------------
11160
11161 1 Mn : -0.000231958 0.000014918 -0.000952802
11162 2 N : 0.000080316 -0.000177456 -0.000080111
11163 3 N : -0.000239206 -0.000140112 0.000042586
11164 4 C : 0.000072601 0.000511396 0.000313061
11165 5 C : 0.000163762 0.000213412 0.000280961
11166 6 H : -0.000049410 -0.000032469 0.000003100
11167 7 C : 0.000288884 0.000067321 -0.000089877
11168 8 H : -0.000071744 0.000062280 0.000026703
11169 9 B : 0.000223463 -0.000003350 -0.000238161
11170 10 C : -0.000216397 0.000094853 -0.000036345
11171 11 C : 0.000267575 -0.000004162 -0.000014346
11172 12 C : 0.000105653 -0.000111952 -0.000239228
11173 13 C : 0.000076125 -0.000272576 0.000085144
11174 14 N : 0.000068717 0.000190366 -0.000062741
11175 15 N : -0.000248358 0.000148233 0.000074711
11176 16 C : 0.000096536 -0.000544667 0.000258748
11177 17 C : 0.000164637 -0.000214239 0.000265629
11178 18 H : -0.000048303 0.000034138 0.000003707
11179 19 C : 0.000281833 -0.000055187 -0.000111701
11180 20 H : -0.000067708 -0.000065025 0.000029129
11181 21 C : -0.000213744 -0.000080165 -0.000026353
11182 22 C : 0.000249243 0.000016128 -0.000005226
11183 23 C : 0.000108388 0.000116426 -0.000245665
11184 24 C : 0.000075554 0.000270190 0.000086941
11185 25 H : 0.000011757 -0.000061605 -0.000059660
11186 26 H : -0.000014974 -0.000142522 -0.000017587
11187 27 H : -0.000042241 -0.000093077 -0.000087307
11188 28 H : -0.000039841 -0.000088957 0.000097657
11189 29 H : -0.000012358 -0.000013023 0.000110594
11190 30 H : -0.000054417 -0.000012245 0.000099458
11191 31 H : -0.000131959 0.000013511 -0.000054025
11192 32 H : -0.000139756 0.000057058 0.000015645
11193 33 H : -0.000080464 0.000055730 -0.000053463
11194 34 H : 0.000011221 0.000061372 -0.000059838
11195 35 H : -0.000045214 0.000090566 -0.000085739
11196 36 H : -0.000015420 0.000141902 -0.000014398
11197 37 H : -0.000135953 -0.000010570 -0.000048704
11198 38 H : -0.000076443 -0.000055927 -0.000051593
11199 39 H : -0.000140374 -0.000045414 0.000021053
11200 40 H : -0.000039796 0.000088803 0.000098560
11201 41 H : -0.000057082 0.000008449 0.000099931
11202 42 H : -0.000010686 0.000012143 0.000110157
11203 43 C : 0.000041423 -0.001154483 -0.000058007
11204 44 C : 0.000043638 0.001154336 -0.000040935
11205 45 O : -0.000027645 0.000656098 0.000037191
11206 46 O : -0.000035353 -0.000661443 0.000031356
11207 47 H : -0.000032165 0.000003974 0.000011317
11208 48 C : 0.000049467 -0.000004327 -0.000108802
11209 49 C : -0.000066019 0.000000870 0.000020673
11210 50 H : 0.000009162 0.000000588 0.000016699
11211 51 C : -0.000229388 -0.000002682 -0.000317160
11212 52 C : 0.000113446 -0.000007498 0.000280810
11213 53 H : -0.000042775 0.000001161 -0.000098855
11214 54 C : -0.000038788 0.000007479 0.000209731
11215 55 H : -0.000037929 0.000000077 -0.000025529
11216 56 C : 0.000146484 -0.000000779 0.000003747
11217 57 H : -0.000033647 0.000000380 -0.000016227
11218 58 H : -0.000000185 -0.000036643 0.000006725
11219 59 C : 0.000010858 0.000118249 -0.000014303
11220 60 C : 0.000023010 0.000001536 -0.000118356
11221 61 H : -0.000021666 0.000001434 0.000025493
11222 62 C : 0.000006244 -0.000106035 -0.000015997
11223 63 H : -0.000000550 0.000036969 0.000004678
11224 64 C : -0.000148258 -0.000202556 -0.000023133
11225 65 H : 0.000030367 0.000060544 -0.000004396
11226 66 C : 0.000130599 0.000000369 0.000372358
11227 67 C : -0.000150557 0.000185203 -0.000025228
11228 68 H : 0.000032926 -0.000062491 -0.000020885
11229 69 C : -0.000490268 -0.000020876 0.000520975
11230 70 O : 0.000223354 -0.000012733 -0.000391755
11231
11232Difference to translation invariance:
11233 : -0.0005717568 0.0000012125 -0.0002492109
11234
11235Norm of the cartesian gradient ... 0.0028971392
11236RMS gradient ... 0.0001999216
11237MAX gradient ... 0.0011544829
11238
11239-------
11240TIMINGS
11241-------
11242
11243Total SCF gradient time ... 61.156 sec
11244
11245One electron gradient .... 2.427 sec ( 4.0%)
11246Prescreening matrices .... 0.721 sec ( 1.2%)
11247RI-J Coulomb gradient .... 10.635 sec ( 17.4%)
11248XC gradient .... 26.040 sec ( 42.6%)
11249CPCM gradient .... 20.120 sec ( 32.9%)
11250 A-Matrix (El+Nuc) .... 0.227 sec ( 0.4%)
11251 Potential .... 19.893 sec ( 32.5%)
11252------------------------------------------------------------------------------
11253 ORCA GEOMETRY RELAXATION STEP
11254------------------------------------------------------------------------------
11255
11256Reading the OPT-File .... done
11257Getting information on internals .... done
11258Copying old internal coords+grads .... done
11259Making the new internal coordinates .... (new redundants).... done
11260Validating the new internal coordinates .... (new redundants).... done
11261Calculating the B-matrix .... done
11262Calculating the G,G- and P matrices .... done
11263Transforming gradient to internals .... done
11264Projecting the internal gradient .... done
11265Number of atoms .... 70
11266Number of internal coordinates .... 441
11267Current Energy .... -2746.163132449 Eh
11268Current gradient norm .... 0.002897139 Eh/bohr
11269Maximum allowed component of the step .... 0.300
11270Current trust radius .... 0.300
11271Updating the Hessian (BFGS) .... done
11272Forming the augmented Hessian .... done
11273Diagonalizing the augmented Hessian .... done
11274Last element of RFO vector .... 0.999703626
11275Lowest eigenvalues of augmented Hessian:
11276 -0.000018342 0.004951450 0.006700244 0.008318935 0.009383123
11277Length of the computed step .... 0.024351842
11278The final length of the internal step .... 0.024351842
11279Converting the step to cartesian space:
11280 Initial RMS(Int)= 0.0011596115
11281Transforming coordinates:
11282 Iter 0: RMS(Cart)= 0.0050645040 RMS(Int)= 0.4230963868
11283 Iter 1: RMS(Cart)= 0.0000576509 RMS(Int)= 0.0000234904
11284 Iter 2: RMS(Cart)= 0.0000282755 RMS(Int)= 0.0000115940
11285 Iter 3: RMS(Cart)= 0.0000141148 RMS(Int)= 0.0000057876
11286 Iter 4: RMS(Cart)= 0.0000070460 RMS(Int)= 0.0000028891
11287 Iter 5: RMS(Cart)= 0.0000035173 RMS(Int)= 0.0000014422
11288 Iter 6: RMS(Cart)= 0.0000017558 RMS(Int)= 0.0000007199
11289 Iter 7: RMS(Cart)= 0.0000008765 RMS(Int)= 0.0000003594
11290 Iter 8: RMS(Cart)= 0.0000004375 RMS(Int)= 0.0000001794
11291 Iter 9: RMS(Cart)= 0.0000002184 RMS(Int)= 0.0000000896
11292 Iter 10: RMS(Cart)= 0.0000001090 RMS(Int)= 0.0000000447
11293 Iter 11: RMS(Cart)= 0.0000000544 RMS(Int)= 0.0000000223
11294done
11295Storing new coordinates .... done
11296
11297 .--------------------.
11298 ----------------------|Geometry convergence|-------------------------
11299 Item value Tolerance Converged
11300 ---------------------------------------------------------------------
11301 Energy change -0.0000347981 0.0000010000 NO
11302 RMS gradient 0.0000970827 0.0000300000 NO
11303 MAX gradient 0.0008181315 0.0001000000 NO
11304 RMS step 0.0011596115 0.0006000000 NO
11305 MAX step 0.0072569607 0.0010000000 NO
11306 ........................................................
11307 Max(Bonds) 0.0012 Max(Angles) 0.22
11308 Max(Dihed) 0.42 Max(Improp) 0.00
11309 ---------------------------------------------------------------------
11310
11311The optimization has not yet converged - more geometry cycles are needed
11312
11313
11314 ---------------------------------------------------------------------------
11315 Redundant Internal Coordinates
11316 (Angstroem and degrees)
11317
11318 Definition Value dE/dq Step New-Value
11319 ----------------------------------------------------------------------------
11320 1. B(C 3,Mn 0) 2.1067 -0.000570 0.0008 2.1075
11321 2. B(C 3,N 2) 1.3643 -0.000028 0.0001 1.3644
11322 3. B(C 3,N 1) 1.3781 0.000078 -0.0002 1.3779
11323 4. B(C 4,N 1) 1.3933 -0.000252 0.0002 1.3935
11324 5. B(H 5,C 4) 1.0770 0.000026 -0.0001 1.0769
11325 6. B(C 6,C 4) 1.3550 -0.000114 0.0002 1.3552
11326 7. B(C 6,N 2) 1.3790 -0.000274 0.0001 1.3791
11327 8. B(H 7,C 6) 1.0778 0.000052 -0.0001 1.0777
11328 9. B(B 8,N 2) 1.5655 -0.000168 0.0008 1.5663
11329 10. B(C 9,N 1) 1.5027 -0.000121 0.0003 1.5030
11330 11. B(C 10,C 9) 1.5190 -0.000118 0.0001 1.5191
11331 12. B(C 11,C 9) 1.5383 -0.000086 -0.0001 1.5382
11332 13. B(C 12,C 9) 1.5366 -0.000052 -0.0001 1.5365
11333 14. B(N 14,B 8) 1.5655 -0.000175 0.0008 1.5663
11334 15. B(C 15,Mn 0) 2.1067 -0.000514 0.0007 2.1074
11335 16. B(C 15,N 14) 1.3643 -0.000013 0.0001 1.3644
11336 17. B(C 15,N 13) 1.3781 0.000129 -0.0002 1.3779
11337 18. B(C 16,N 13) 1.3933 -0.000249 0.0002 1.3935
11338 19. B(H 17,C 16) 1.0770 0.000027 -0.0001 1.0769
11339 20. B(C 18,C 16) 1.3551 -0.000128 0.0002 1.3553
11340 21. B(C 18,N 14) 1.3790 -0.000263 0.0001 1.3791
11341 22. B(H 19,C 18) 1.0779 0.000048 -0.0001 1.0778
11342 23. B(C 20,N 13) 1.5028 -0.000109 0.0002 1.5030
11343 24. B(C 21,C 20) 1.5190 -0.000147 0.0002 1.5192
11344 25. B(C 22,C 20) 1.5383 -0.000080 -0.0001 1.5382
11345 26. B(C 23,C 20) 1.5366 -0.000058 -0.0001 1.5365
11346 27. B(H 24,C 23) 1.0946 -0.000013 0.0000 1.0947
11347 28. B(H 25,C 23) 1.0946 0.000023 -0.0000 1.0945
11348 29. B(H 26,C 23) 1.0944 0.000000 0.0000 1.0944
11349 30. B(H 27,C 22) 1.0948 0.000016 -0.0000 1.0948
11350 31. B(H 28,C 22) 1.0943 -0.000021 0.0000 1.0944
11351 32. B(H 29,C 22) 1.0933 -0.000013 0.0000 1.0933
11352 33. B(H 30,C 21) 1.0914 0.000000 0.0001 1.0915
11353 34. B(H 31,C 21) 1.0893 0.000018 -0.0001 1.0893
11354 35. B(H 32,C 21) 1.0944 -0.000019 0.0001 1.0944
11355 36. B(H 33,C 12) 1.0946 -0.000014 0.0000 1.0947
11356 37. B(H 34,C 12) 1.0944 0.000004 0.0000 1.0944
11357 38. B(H 35,C 12) 1.0946 0.000025 -0.0000 1.0945
11358 39. B(H 36,C 10) 1.0914 -0.000000 0.0001 1.0915
11359 40. B(H 37,C 10) 1.0944 -0.000016 0.0001 1.0944
11360 41. B(H 38,C 10) 1.0893 0.000025 -0.0001 1.0892
11361 42. B(H 39,C 11) 1.0948 0.000016 -0.0000 1.0948
11362 43. B(H 40,C 11) 1.0933 -0.000009 0.0000 1.0933
11363 44. B(H 41,C 11) 1.0943 -0.000019 0.0000 1.0944
11364 45. B(C 42,Mn 0) 1.8054 -0.000359 0.0005 1.8059
11365 46. B(C 43,Mn 0) 1.8055 -0.000348 0.0005 1.8060
11366 47. B(O 44,C 42) 1.1623 0.000484 -0.0002 1.1621
11367 48. B(O 45,C 43) 1.1623 0.000482 -0.0002 1.1621
11368 49. B(C 47,H 46) 1.0875 0.000022 -0.0001 1.0874
11369 50. B(C 48,C 47) 1.3978 -0.000074 -0.0000 1.3978
11370 51. B(H 49,C 48) 1.0878 0.000019 -0.0000 1.0878
11371 52. B(C 50,C 48) 1.4037 0.000017 0.0000 1.4037
11372 53. B(C 50,B 8) 1.6196 0.000075 -0.0006 1.6190
11373 54. B(C 51,C 50) 1.4091 -0.000241 0.0003 1.4094
11374 55. B(H 52,C 51) 1.0887 0.000054 -0.0001 1.0886
11375 56. B(C 53,C 51) 1.3955 -0.000042 -0.0000 1.3955
11376 57. B(H 54,C 53) 1.0875 0.000036 -0.0001 1.0874
11377 58. B(C 55,C 53) 1.3969 -0.000169 0.0001 1.3970
11378 59. B(C 55,C 47) 1.3949 -0.000130 0.0001 1.3951
11379 60. B(H 56,C 55) 1.0870 0.000028 -0.0001 1.0870
11380 61. B(C 58,H 57) 1.0866 0.000036 -0.0001 1.0865
11381 62. B(C 59,C 58) 1.3962 -0.000097 0.0001 1.3963
11382 63. B(H 60,C 59) 1.0869 0.000027 -0.0001 1.0868
11383 64. B(C 61,C 59) 1.3962 -0.000103 0.0001 1.3963
11384 65. B(H 62,C 61) 1.0866 0.000035 -0.0001 1.0865
11385 66. B(C 63,C 61) 1.3938 -0.000056 -0.0000 1.3938
11386 67. B(H 64,C 63) 1.0875 0.000054 -0.0001 1.0873
11387 68. B(C 65,C 63) 1.4138 -0.000145 0.0001 1.4139
11388 69. B(C 65,B 8) 1.6256 0.000092 -0.0005 1.6250
11389 70. B(C 65,Mn 0) 2.5978 0.000022 -0.0012 2.5966
11390 71. B(C 66,C 65) 1.4138 -0.000145 0.0001 1.4139
11391 72. B(C 66,C 58) 1.3938 -0.000045 -0.0000 1.3938
11392 73. B(H 67,C 66) 1.0875 0.000064 -0.0002 1.0873
11393 74. B(C 68,Mn 0) 1.7604 -0.000276 0.0005 1.7609
11394 75. B(O 69,C 68) 1.1678 0.000249 -0.0001 1.1677
11395 76. A(C 3,Mn 0,C 42) 170.08 0.000029 0.03 170.11
11396 77. A(C 15,Mn 0,C 65) 79.75 0.000037 0.03 79.78
11397 78. A(C 3,Mn 0,C 68) 103.71 -0.000103 0.05 103.76
11398 79. A(C 42,Mn 0,C 43) 92.41 -0.000001 0.00 92.41
11399 80. A(C 43,Mn 0,C 68) 86.11 0.000071 -0.08 86.04
11400 81. A(C 3,Mn 0,C 15) 86.64 0.000019 -0.03 86.61
11401 82. A(C 15,Mn 0,C 42) 89.69 -0.000003 0.02 89.71
11402 83. A(C 42,Mn 0,C 68) 86.11 0.000073 -0.08 86.03
11403 84. A(C 3,Mn 0,C 65) 79.74 0.000039 0.03 79.77
11404 85. A(C 42,Mn 0,C 65) 90.54 -0.000011 0.01 90.55
11405 86. A(C 3,Mn 0,C 43) 89.69 -0.000007 0.02 89.71
11406 87. A(C 43,Mn 0,C 65) 90.52 -0.000016 0.02 90.54
11407 88. A(C 15,Mn 0,C 43) 170.07 0.000022 0.04 170.11
11408 89. A(C 15,Mn 0,C 68) 103.72 -0.000095 0.03 103.75
11409 90. A(C 3,N 1,C 4) 109.91 -0.000093 0.01 109.92
11410 91. A(C 3,N 1,C 9) 132.01 0.000185 -0.03 131.98
11411 92. A(C 4,N 1,C 9) 118.04 -0.000092 0.02 118.06
11412 93. A(C 3,N 2,B 8) 120.16 -0.000040 -0.01 120.15
11413 94. A(C 6,N 2,B 8) 128.51 0.000055 0.01 128.53
11414 95. A(C 3,N 2,C 6) 111.23 -0.000013 -0.00 111.23
11415 96. A(N 1,C 3,N 2) 104.64 -0.000010 0.00 104.65
11416 97. A(Mn 0,C 3,N 1) 144.31 -0.000072 0.04 144.36
11417 98. A(Mn 0,C 3,N 2) 110.07 0.000082 -0.02 110.04
11418 99. A(N 1,C 4,C 6) 107.23 0.000089 -0.01 107.22
11419 100. A(H 5,C 4,C 6) 130.40 -0.000079 0.02 130.42
11420 101. A(N 1,C 4,H 5) 122.37 -0.000010 -0.01 122.36
11421 102. A(N 2,C 6,C 4) 106.98 0.000028 0.00 106.98
11422 103. A(N 2,C 6,H 7) 122.46 -0.000091 0.01 122.48
11423 104. A(C 4,C 6,H 7) 130.56 0.000063 -0.01 130.54
11424 105. A(C 50,B 8,C 65) 112.65 -0.000025 0.02 112.67
11425 106. A(N 14,B 8,C 50) 111.16 0.000023 -0.01 111.15
11426 107. A(N 2,B 8,C 65) 107.66 -0.000005 0.03 107.69
11427 108. A(N 14,B 8,C 65) 107.67 0.000003 0.03 107.70
11428 109. A(N 2,B 8,N 14) 106.24 -0.000029 -0.06 106.18
11429 110. A(N 2,B 8,C 50) 111.16 0.000032 -0.01 111.15
11430 111. A(N 1,C 9,C 10) 111.71 0.000013 -0.01 111.70
11431 112. A(C 11,C 9,C 12) 110.83 0.000001 0.00 110.84
11432 113. A(N 1,C 9,C 12) 107.70 -0.000001 0.01 107.71
11433 114. A(N 1,C 9,C 11) 108.19 0.000018 -0.01 108.18
11434 115. A(C 10,C 9,C 12) 109.90 -0.000005 -0.00 109.89
11435 116. A(C 10,C 9,C 11) 108.51 -0.000024 0.01 108.52
11436 117. A(H 36,C 10,H 37) 108.23 0.000118 -0.06 108.17
11437 118. A(H 37,C 10,H 38) 107.87 0.000126 -0.07 107.80
11438 119. A(C 9,C 10,H 38) 111.58 -0.000155 0.07 111.66
11439 120. A(C 9,C 10,H 37) 108.25 -0.000072 0.03 108.27
11440 121. A(C 9,C 10,H 36) 111.13 -0.000133 0.06 111.20
11441 122. A(H 36,C 10,H 38) 109.65 0.000130 -0.04 109.61
11442 123. A(H 39,C 11,H 40) 108.67 0.000131 -0.05 108.62
11443 124. A(H 40,C 11,H 41) 107.75 0.000118 -0.06 107.70
11444 125. A(H 39,C 11,H 41) 108.54 0.000133 -0.06 108.48
11445 126. A(C 9,C 11,H 41) 108.92 -0.000112 0.04 108.96
11446 127. A(C 9,C 11,H 40) 112.42 -0.000106 0.05 112.47
11447 128. A(C 9,C 11,H 39) 110.43 -0.000149 0.07 110.50
11448 129. A(C 9,C 12,H 33) 109.62 -0.000053 0.02 109.64
11449 130. A(H 33,C 12,H 35) 108.56 0.000117 -0.06 108.50
11450 131. A(H 34,C 12,H 35) 108.52 0.000134 -0.04 108.48
11451 132. A(C 9,C 12,H 35) 110.41 -0.000158 0.07 110.49
11452 133. A(H 33,C 12,H 34) 108.23 0.000109 -0.06 108.17
11453 134. A(C 9,C 12,H 34) 111.42 -0.000135 0.06 111.49
11454 135. A(C 15,N 13,C 16) 109.91 -0.000089 0.01 109.92
11455 136. A(C 16,N 13,C 20) 118.04 -0.000153 0.03 118.08
11456 137. A(C 15,N 13,C 20) 132.02 0.000241 -0.05 131.97
11457 138. A(C 15,N 14,C 18) 111.23 0.000001 -0.01 111.23
11458 139. A(B 8,N 14,C 18) 128.51 0.000038 0.02 128.53
11459 140. A(B 8,N 14,C 15) 120.17 -0.000037 -0.02 120.15
11460 141. A(N 13,C 15,N 14) 104.64 -0.000036 0.01 104.65
11461 142. A(Mn 0,C 15,N 13) 144.32 -0.000031 0.04 144.36
11462 143. A(Mn 0,C 15,N 14) 110.06 0.000067 -0.01 110.05
11463 144. A(N 13,C 16,H 17) 122.37 -0.000015 -0.00 122.36
11464 145. A(H 17,C 16,C 18) 130.40 -0.000080 0.02 130.42
11465 146. A(N 13,C 16,C 18) 107.23 0.000095 -0.01 107.22
11466 147. A(C 16,C 18,H 19) 130.56 0.000065 -0.01 130.55
11467 148. A(N 14,C 18,H 19) 122.46 -0.000095 0.01 122.47
11468 149. A(N 14,C 18,C 16) 106.98 0.000030 0.00 106.98
11469 150. A(C 22,C 20,C 23) 110.84 0.000006 0.01 110.84
11470 151. A(C 21,C 20,C 23) 109.89 -0.000014 0.00 109.90
11471 152. A(N 13,C 20,C 23) 107.69 -0.000005 0.01 107.71
11472 153. A(C 21,C 20,C 22) 108.51 -0.000026 0.01 108.52
11473 154. A(N 13,C 20,C 22) 108.19 0.000016 -0.01 108.18
11474 155. A(N 13,C 20,C 21) 111.72 0.000024 -0.02 111.70
11475 156. A(H 31,C 21,H 32) 107.87 0.000127 -0.07 107.80
11476 157. A(H 30,C 21,H 32) 108.23 0.000117 -0.06 108.16
11477 158. A(C 20,C 21,H 32) 108.24 -0.000078 0.03 108.27
11478 159. A(H 30,C 21,H 31) 109.65 0.000137 -0.04 109.61
11479 160. A(C 20,C 21,H 31) 111.59 -0.000160 0.07 111.66
11480 161. A(C 20,C 21,H 30) 111.13 -0.000130 0.06 111.20
11481 162. A(H 28,C 22,H 29) 107.76 0.000118 -0.06 107.70
11482 163. A(H 27,C 22,H 29) 108.67 0.000130 -0.05 108.62
11483 164. A(C 20,C 22,H 29) 112.41 -0.000104 0.05 112.47
11484 165. A(H 27,C 22,H 28) 108.54 0.000133 -0.06 108.48
11485 166. A(C 20,C 22,H 28) 108.92 -0.000113 0.04 108.96
11486 167. A(C 20,C 22,H 27) 110.43 -0.000149 0.07 110.50
11487 168. A(H 25,C 23,H 26) 108.52 0.000136 -0.04 108.48
11488 169. A(H 24,C 23,H 26) 108.23 0.000109 -0.06 108.17
11489 170. A(C 20,C 23,H 26) 111.43 -0.000137 0.06 111.49
11490 171. A(H 24,C 23,H 25) 108.56 0.000117 -0.06 108.50
11491 172. A(C 20,C 23,H 25) 110.41 -0.000160 0.07 110.49
11492 173. A(C 20,C 23,H 24) 109.61 -0.000052 0.02 109.63
11493 174. L(Mn 0,C 42,O 44,C 65, 2) 178.33 0.000374 -0.08 178.25
11494 175. L(Mn 0,C 42,O 44,C 65, 1) 184.19 -0.000148 0.07 184.26
11495 176. L(Mn 0,C 43,O 45,C 65, 2) 181.66 -0.000382 0.08 181.74
11496 177. L(Mn 0,C 43,O 45,C 65, 1) 184.19 -0.000160 0.07 184.26
11497 178. A(C 48,C 47,C 55) 120.07 -0.000021 0.01 120.08
11498 179. A(H 46,C 47,C 55) 120.02 -0.000005 -0.00 120.02
11499 180. A(H 46,C 47,C 48) 119.91 0.000026 -0.01 119.90
11500 181. A(H 49,C 48,C 50) 119.30 0.000001 0.00 119.30
11501 182. A(C 47,C 48,C 50) 121.98 -0.000022 0.01 121.99
11502 183. A(C 47,C 48,H 49) 118.72 0.000021 -0.01 118.71
11503 184. A(C 48,C 50,C 51) 116.67 0.000031 -0.03 116.64
11504 185. A(B 8,C 50,C 51) 121.20 0.000060 -0.04 121.17
11505 186. A(B 8,C 50,C 48) 122.13 -0.000092 0.07 122.20
11506 187. A(H 52,C 51,C 53) 118.49 -0.000067 0.01 118.51
11507 188. A(C 50,C 51,C 53) 121.97 -0.000050 0.03 122.00
11508 189. A(C 50,C 51,H 52) 119.54 0.000116 -0.04 119.49
11509 190. A(H 54,C 53,C 55) 120.04 -0.000046 0.01 120.05
11510 191. A(C 51,C 53,C 55) 120.01 0.000060 -0.02 119.99
11511 192. A(C 51,C 53,H 54) 119.96 -0.000014 0.00 119.96
11512 193. A(C 53,C 55,H 56) 120.30 -0.000018 0.00 120.30
11513 194. A(C 47,C 55,H 56) 120.40 0.000016 -0.00 120.40
11514 195. A(C 47,C 55,C 53) 119.30 0.000002 -0.00 119.30
11515 196. A(H 57,C 58,C 59) 120.10 0.000011 -0.00 120.09
11516 197. A(C 59,C 58,C 66) 119.81 0.000001 -0.01 119.81
11517 198. A(H 57,C 58,C 66) 120.09 -0.000012 0.01 120.10
11518 199. A(H 60,C 59,C 61) 120.03 0.000009 -0.00 120.03
11519 200. A(C 58,C 59,C 61) 119.94 -0.000021 0.00 119.94
11520 201. A(C 58,C 59,H 60) 120.03 0.000012 -0.00 120.03
11521 202. A(H 62,C 61,C 63) 120.09 -0.000011 0.01 120.09
11522 203. A(C 59,C 61,C 63) 119.81 -0.000004 -0.01 119.80
11523 204. A(C 59,C 61,H 62) 120.10 0.000015 -0.00 120.10
11524 205. A(H 64,C 63,C 65) 118.94 0.000017 -0.02 118.92
11525 206. A(C 61,C 63,C 65) 121.88 0.000024 0.01 121.89
11526 207. A(C 61,C 63,H 64) 119.18 -0.000040 0.01 119.19
11527 208. A(Mn 0,C 65,B 8) 85.17 -0.000105 0.04 85.21
11528 209. A(C 63,C 65,C 66) 116.68 -0.000012 -0.01 116.67
11529 210. A(B 8,C 65,C 66) 121.04 -0.000002 0.00 121.05
11530 211. A(Mn 0,C 65,C 66) 98.09 0.000056 -0.01 98.08
11531 212. A(B 8,C 65,C 63) 121.05 0.000010 0.00 121.06
11532 213. A(Mn 0,C 65,C 63) 98.06 0.000066 -0.01 98.05
11533 214. A(C 65,C 66,H 67) 118.92 0.000009 -0.02 118.91
11534 215. A(C 58,C 66,H 67) 119.19 -0.000021 0.01 119.20
11535 216. A(C 58,C 66,C 65) 121.87 0.000012 0.01 121.88
11536 217. A(Mn 0,C 68,O 69) 171.90 0.000818 -0.22 171.69
11537 218. D(Mn 0,C 3,N 2,C 6) -170.53 -0.000024 -0.08 -170.61
11538 219. D(N 2,C 3,Mn 0,C 42) 11.96 0.000021 -0.18 11.78
11539 220. D(N 1,C 3,N 2,B 8) 177.75 -0.000001 0.08 177.83
11540 221. D(N 1,C 3,N 2,C 6) 1.05 -0.000034 0.02 1.07
11541 222. D(Mn 0,C 3,N 1,C 9) -12.29 0.000021 0.25 -12.04
11542 223. D(N 2,C 3,N 1,C 9) -178.64 0.000006 0.10 -178.55
11543 224. D(N 1,C 3,Mn 0,C 68) 34.24 0.000075 -0.23 34.01
11544 225. D(N 2,C 3,Mn 0,C 65) 23.66 0.000022 -0.01 23.65
11545 226. D(N 2,C 3,Mn 0,C 68) -159.83 0.000082 -0.07 -159.90
11546 227. D(Mn 0,C 3,N 1,C 4) 165.41 0.000010 0.21 165.62
11547 228. D(Mn 0,C 3,N 2,B 8) 6.17 0.000010 -0.02 6.15
11548 229. D(N 1,C 3,Mn 0,C 43) -51.69 0.000001 -0.16 -51.84
11549 230. D(N 2,C 3,Mn 0,C 15) -56.52 -0.000011 -0.04 -56.57
11550 231. D(N 2,C 3,Mn 0,C 43) 114.24 0.000008 0.01 114.25
11551 232. D(N 1,C 3,Mn 0,C 15) 137.54 -0.000018 -0.20 137.34
11552 233. D(N 1,C 3,Mn 0,C 42) -153.97 0.000014 -0.34 -154.31
11553 234. D(N 1,C 3,Mn 0,C 65) -142.27 0.000015 -0.17 -142.44
11554 235. D(N 2,C 3,N 1,C 4) -0.94 -0.000004 0.06 -0.88
11555 236. D(C 6,C 4,N 1,C 9) 178.57 0.000040 -0.15 178.42
11556 237. D(H 5,C 4,N 1,C 9) -1.44 0.000014 -0.07 -1.51
11557 238. D(C 6,C 4,N 1,C 3) 0.51 0.000042 -0.12 0.39
11558 239. D(H 5,C 4,N 1,C 3) -179.50 0.000016 -0.04 -179.54
11559 240. D(H 7,C 6,C 4,H 5) 0.71 0.000018 -0.05 0.66
11560 241. D(N 2,C 6,C 4,H 5) -179.84 -0.000032 0.04 -179.81
11561 242. D(N 2,C 6,C 4,N 1) 0.14 -0.000061 0.13 0.27
11562 243. D(C 4,C 6,N 2,C 3) -0.76 0.000061 -0.10 -0.86
11563 244. D(H 7,C 6,C 4,N 1) -179.30 -0.000011 0.04 -179.26
11564 245. D(H 7,C 6,N 2,C 3) 178.74 0.000017 -0.02 178.72
11565 246. D(H 7,C 6,N 2,B 8) 2.39 -0.000016 -0.09 2.30
11566 247. D(C 4,C 6,N 2,B 8) -177.12 0.000028 -0.17 -177.28
11567 248. D(N 14,B 8,N 2,C 3) 59.89 -0.000059 0.08 59.96
11568 249. D(C 65,B 8,N 2,C 3) -55.24 -0.000045 0.06 -55.18
11569 250. D(C 65,B 8,N 2,C 6) 120.83 -0.000009 0.14 120.97
11570 251. D(C 50,B 8,N 2,C 6) -2.99 0.000006 0.10 -2.89
11571 252. D(N 14,B 8,N 2,C 6) -124.04 -0.000022 0.15 -123.89
11572 253. D(C 50,B 8,N 2,C 3) -179.06 -0.000031 0.02 -179.04
11573 254. D(C 12,C 9,N 1,C 4) -66.45 0.000016 -0.02 -66.48
11574 255. D(C 12,C 9,N 1,C 3) 111.10 0.000005 -0.06 111.04
11575 256. D(C 11,C 9,N 1,C 4) 53.40 0.000026 -0.02 53.38
11576 257. D(C 11,C 9,N 1,C 3) -129.05 0.000015 -0.06 -129.10
11577 258. D(C 10,C 9,N 1,C 4) 172.78 0.000016 -0.02 172.76
11578 259. D(C 10,C 9,N 1,C 3) -9.67 0.000005 -0.06 -9.73
11579 260. D(H 37,C 10,C 9,N 1) -176.14 0.000001 -0.07 -176.21
11580 261. D(H 38,C 10,C 9,C 12) -54.17 -0.000019 -0.04 -54.21
11581 262. D(H 37,C 10,C 9,C 11) -56.96 0.000015 -0.08 -57.04
11582 263. D(H 37,C 10,C 9,C 12) 64.38 -0.000002 -0.07 64.31
11583 264. D(H 38,C 10,C 9,C 11) -175.51 -0.000002 -0.05 -175.56
11584 265. D(H 36,C 10,C 9,C 11) 61.77 0.000036 -0.10 61.67
11585 266. D(H 36,C 10,C 9,N 1) -57.42 0.000022 -0.09 -57.51
11586 267. D(H 36,C 10,C 9,C 12) -176.89 0.000019 -0.09 -176.99
11587 268. D(H 38,C 10,C 9,N 1) 65.31 -0.000016 -0.04 65.27
11588 269. D(H 41,C 11,C 9,C 12) -64.98 0.000009 -0.02 -65.00
11589 270. D(H 41,C 11,C 9,N 1) 177.15 -0.000001 -0.03 177.13
11590 271. D(H 40,C 11,C 9,C 12) 54.36 0.000016 -0.03 54.33
11591 272. D(H 40,C 11,C 9,C 10) 175.12 -0.000006 -0.02 175.10
11592 273. D(H 40,C 11,C 9,N 1) -63.50 0.000006 -0.03 -63.54
11593 274. D(H 39,C 11,C 9,C 10) -63.33 -0.000017 0.00 -63.33
11594 275. D(H 41,C 11,C 9,C 10) 55.78 -0.000012 -0.01 55.76
11595 276. D(H 39,C 11,C 9,C 12) 175.91 0.000005 -0.00 175.91
11596 277. D(H 39,C 11,C 9,N 1) 58.05 -0.000005 -0.01 58.03
11597 278. D(H 33,C 12,C 9,C 11) 62.03 -0.000019 0.02 62.05
11598 279. D(H 33,C 12,C 9,C 10) -57.90 0.000014 0.00 -57.90
11599 280. D(H 33,C 12,C 9,N 1) -179.80 0.000003 0.01 -179.79
11600 281. D(H 35,C 12,C 9,N 1) -60.25 0.000015 -0.01 -60.26
11601 282. D(H 35,C 12,C 9,C 10) 61.65 0.000027 -0.02 61.63
11602 283. D(H 35,C 12,C 9,C 11) -178.41 -0.000006 -0.00 -178.42
11603 284. D(H 34,C 12,C 9,C 11) -57.74 -0.000034 0.03 -57.71
11604 285. D(H 34,C 12,C 9,C 10) -177.67 -0.000001 0.02 -177.66
11605 286. D(H 34,C 12,C 9,N 1) 60.42 -0.000013 0.03 60.45
11606 287. D(C 18,N 14,B 8,C 65) -120.86 -0.000001 -0.11 -120.98
11607 288. D(C 18,N 14,B 8,C 50) 2.96 -0.000017 -0.08 2.89
11608 289. D(C 18,N 14,B 8,N 2) 124.02 0.000017 -0.13 123.89
11609 290. D(C 15,N 14,B 8,C 65) 55.24 0.000043 -0.05 55.19
11610 291. D(C 15,N 14,B 8,C 50) 179.06 0.000028 -0.01 179.05
11611 292. D(C 15,N 14,B 8,N 2) -59.88 0.000062 -0.06 -59.94
11612 293. D(N 13,C 15,N 14,C 18) -1.02 0.000045 -0.08 -1.10
11613 294. D(N 13,C 15,N 14,B 8) -177.75 0.000005 -0.14 -177.88
11614 295. D(Mn 0,C 15,N 14,B 8) -6.18 -0.000001 0.00 -6.18
11615 296. D(N 14,C 15,N 13,C 20) 178.61 -0.000027 -0.02 178.59
11616 297. D(N 14,C 15,N 13,C 16) 0.92 -0.000009 0.01 0.92
11617 298. D(Mn 0,C 15,N 13,C 16) -165.42 -0.000016 -0.21 -165.63
11618 299. D(N 14,C 15,Mn 0,C 68) 159.83 -0.000096 0.10 159.92
11619 300. D(N 14,C 15,Mn 0,C 65) -23.65 -0.000030 0.02 -23.63
11620 301. D(N 14,C 15,Mn 0,C 43) -11.94 -0.000017 0.19 -11.75
11621 302. D(N 14,C 15,Mn 0,C 42) -114.25 -0.000019 0.02 -114.23
11622 303. D(Mn 0,C 15,N 13,C 20) 12.28 -0.000034 -0.24 12.04
11623 304. D(N 14,C 15,Mn 0,C 3) 56.53 0.000006 0.06 56.58
11624 305. D(N 13,C 15,Mn 0,C 68) -34.26 -0.000097 0.32 -33.94
11625 306. D(N 13,C 15,Mn 0,C 65) 142.26 -0.000031 0.25 142.51
11626 307. D(Mn 0,C 15,N 14,C 18) 170.54 0.000039 0.06 170.60
11627 308. D(N 13,C 15,Mn 0,C 43) 153.97 -0.000018 0.42 154.39
11628 309. D(N 13,C 15,Mn 0,C 42) 51.66 -0.000020 0.24 51.90
11629 310. D(N 13,C 15,Mn 0,C 3) -137.56 0.000005 0.28 -137.28
11630 311. D(H 17,C 16,N 13,C 20) 1.45 -0.000008 0.04 1.50
11631 312. D(C 18,C 16,N 13,C 20) -178.55 -0.000026 0.10 -178.45
11632 313. D(C 18,C 16,N 13,C 15) -0.49 -0.000031 0.07 -0.42
11633 314. D(H 17,C 16,N 13,C 15) 179.51 -0.000014 0.02 179.53
11634 315. D(H 19,C 18,C 16,H 17) -0.72 -0.000013 0.05 -0.67
11635 316. D(H 19,C 18,C 16,N 13) 179.29 0.000007 -0.01 179.27
11636 317. D(H 19,C 18,N 14,B 8) -2.36 0.000020 0.10 -2.26
11637 318. D(H 19,C 18,N 14,C 15) -178.74 -0.000020 0.03 -178.71
11638 319. D(N 14,C 18,C 16,N 13) -0.15 0.000057 -0.12 -0.26
11639 320. D(N 14,C 18,C 16,H 17) 179.85 0.000037 -0.06 179.79
11640 321. D(C 16,C 18,N 14,C 15) 0.75 -0.000064 0.13 0.88
11641 322. D(C 16,C 18,N 14,B 8) 177.13 -0.000024 0.19 177.32
11642 323. D(C 23,C 20,N 13,C 16) 66.41 -0.000023 0.07 66.48
11643 324. D(C 23,C 20,N 13,C 15) -111.13 -0.000005 0.10 -111.03
11644 325. D(C 22,C 20,N 13,C 16) -53.44 -0.000036 0.06 -53.38
11645 326. D(C 22,C 20,N 13,C 15) 129.01 -0.000018 0.09 129.11
11646 327. D(C 21,C 20,N 13,C 16) -172.82 -0.000028 0.07 -172.75
11647 328. D(C 21,C 20,N 13,C 15) 9.64 -0.000011 0.10 9.73
11648 329. D(H 32,C 21,C 20,C 23) -64.38 0.000001 0.08 -64.30
11649 330. D(H 32,C 21,C 20,N 13) 176.15 0.000001 0.07 176.22
11650 331. D(H 31,C 21,C 20,C 23) 54.17 0.000013 0.05 54.23
11651 332. D(H 31,C 21,C 20,C 22) 175.51 -0.000004 0.07 175.58
11652 333. D(H 31,C 21,C 20,N 13) -65.30 0.000014 0.05 -65.25
11653 334. D(H 30,C 21,C 20,C 23) 176.91 -0.000018 0.10 177.01
11654 335. D(H 32,C 21,C 20,C 22) 56.96 -0.000016 0.09 57.05
11655 336. D(H 30,C 21,C 20,C 22) -61.75 -0.000035 0.11 -61.64
11656 337. D(H 30,C 21,C 20,N 13) 57.43 -0.000017 0.10 57.53
11657 338. D(H 28,C 22,C 20,C 23) 64.96 -0.000011 0.02 64.98
11658 339. D(H 28,C 22,C 20,C 21) -55.79 0.000019 0.01 -55.79
11659 340. D(H 28,C 22,C 20,N 13) -177.18 -0.000005 0.03 -177.14
11660 341. D(H 27,C 22,C 20,C 23) -175.93 -0.000007 0.01 -175.92
11661 342. D(H 27,C 22,C 20,C 21) 63.31 0.000023 -0.01 63.31
11662 343. D(H 29,C 22,C 20,N 13) 63.48 -0.000012 0.04 63.52
11663 344. D(H 27,C 22,C 20,N 13) -58.07 -0.000000 0.02 -58.05
11664 345. D(H 29,C 22,C 20,C 23) -54.38 -0.000018 0.03 -54.36
11665 346. D(H 29,C 22,C 20,C 21) -175.14 0.000012 0.02 -175.12
11666 347. D(H 26,C 23,C 20,C 22) 57.72 0.000034 -0.03 57.69
11667 348. D(H 26,C 23,C 20,C 21) 177.65 -0.000003 -0.01 177.64
11668 349. D(H 26,C 23,C 20,N 13) -60.44 0.000015 -0.03 -60.47
11669 350. D(H 25,C 23,C 20,C 22) 178.40 0.000006 0.00 178.40
11670 351. D(H 25,C 23,C 20,C 21) -61.67 -0.000031 0.02 -61.64
11671 352. D(H 25,C 23,C 20,N 13) 60.24 -0.000013 0.01 60.24
11672 353. D(H 24,C 23,C 20,C 22) -62.05 0.000019 -0.01 -62.06
11673 354. D(H 24,C 23,C 20,C 21) 57.88 -0.000018 0.01 57.89
11674 355. D(H 24,C 23,C 20,N 13) 179.79 0.000000 -0.01 179.78
11675 356. D(C 50,C 48,C 47,C 55) -0.00 -0.000000 0.00 0.00
11676 357. D(C 50,C 48,C 47,H 46) 179.99 0.000002 -0.01 179.99
11677 358. D(H 49,C 48,C 47,C 55) -180.00 -0.000002 0.01 -179.99
11678 359. D(H 49,C 48,C 47,H 46) -0.00 0.000001 -0.00 -0.01
11679 360. D(C 51,C 50,C 48,H 49) -180.00 0.000001 -0.00 -180.00
11680 361. D(B 8,C 50,C 48,H 49) -0.00 -0.000002 0.01 0.01
11681 362. D(B 8,C 50,C 48,C 47) -180.00 -0.000004 0.02 -179.98
11682 363. D(C 51,C 50,B 8,C 65) -179.96 0.000000 -0.00 -179.96
11683 364. D(C 51,C 50,B 8,N 14) 59.10 -0.000002 -0.05 59.05
11684 365. D(C 51,C 50,B 8,N 2) -59.02 -0.000001 0.04 -58.98
11685 366. D(C 48,C 50,B 8,C 65) 0.05 0.000003 -0.02 0.03
11686 367. D(C 51,C 50,C 48,C 47) 0.00 -0.000001 0.00 0.00
11687 368. D(C 48,C 50,B 8,N 14) -120.90 0.000001 -0.06 -120.96
11688 369. D(C 48,C 50,B 8,N 2) 120.98 0.000002 0.03 121.01
11689 370. D(C 53,C 51,C 50,C 48) -0.00 0.000002 -0.01 -0.01
11690 371. D(C 53,C 51,C 50,B 8) 180.00 0.000005 -0.02 179.98
11691 372. D(H 52,C 51,C 50,C 48) -179.99 -0.000001 0.00 -179.98
11692 373. D(H 52,C 51,C 50,B 8) 0.01 0.000002 -0.01 0.00
11693 374. D(C 55,C 53,C 51,H 52) 179.99 0.000001 -0.00 179.98
11694 375. D(C 55,C 53,C 51,C 50) 0.00 -0.000002 0.01 0.01
11695 376. D(H 54,C 53,C 51,H 52) -0.01 0.000002 -0.01 -0.02
11696 377. D(H 54,C 53,C 51,C 50) -180.00 -0.000002 0.01 -179.99
11697 378. D(H 56,C 55,C 53,H 54) -0.00 -0.000001 0.00 0.00
11698 379. D(H 56,C 55,C 53,C 51) -180.00 -0.000000 0.00 -180.00
11699 380. D(C 47,C 55,C 53,H 54) 180.00 0.000000 -0.00 180.00
11700 381. D(C 47,C 55,C 53,C 51) -0.00 0.000001 -0.00 -0.00
11701 382. D(H 56,C 55,C 47,C 48) 180.00 0.000001 -0.00 179.99
11702 383. D(H 56,C 55,C 47,H 46) 0.00 -0.000001 0.01 0.01
11703 384. D(C 53,C 55,C 47,C 48) -0.00 0.000000 -0.00 -0.00
11704 385. D(C 53,C 55,C 47,H 46) -179.99 -0.000002 0.01 -179.99
11705 386. D(C 61,C 59,C 58,C 66) -0.04 0.000002 -0.00 -0.05
11706 387. D(C 61,C 59,C 58,H 57) 179.37 0.000009 0.01 179.37
11707 388. D(H 60,C 59,C 58,C 66) -179.84 -0.000013 0.03 -179.81
11708 389. D(H 60,C 59,C 58,H 57) -0.43 -0.000006 0.04 -0.39
11709 390. D(C 63,C 61,C 59,H 60) 179.84 0.000012 -0.03 179.81
11710 391. D(C 63,C 61,C 59,C 58) 0.04 -0.000004 0.01 0.05
11711 392. D(H 62,C 61,C 59,H 60) 0.43 0.000006 -0.04 0.39
11712 393. D(H 62,C 61,C 59,C 58) -179.37 -0.000009 -0.01 -179.37
11713 394. D(C 65,C 63,C 61,H 62) 179.72 -0.000011 0.01 179.73
11714 395. D(C 65,C 63,C 61,C 59) 0.32 -0.000017 -0.01 0.31
11715 396. D(H 64,C 63,C 61,H 62) -1.23 0.000007 0.04 -1.18
11716 397. D(H 64,C 63,C 61,C 59) 179.37 0.000002 0.03 179.40
11717 398. D(C 66,C 65,C 63,C 61) -0.64 0.000037 0.01 -0.63
11718 399. D(B 8,C 65,C 63,H 64) -12.20 0.000003 -0.05 -12.25
11719 400. D(B 8,C 65,C 63,C 61) 166.85 0.000021 -0.01 166.84
11720 401. D(Mn 0,C 65,C 63,C 61) -103.95 -0.000061 0.03 -103.92
11721 402. D(C 66,C 65,B 8,C 50) 83.46 -0.000005 -0.01 83.44
11722 403. D(C 66,C 65,B 8,N 14) -153.63 0.000009 0.01 -153.62
11723 404. D(C 63,C 65,B 8,C 50) -83.48 0.000012 0.00 -83.48
11724 405. D(C 63,C 65,B 8,N 14) 39.43 0.000026 0.03 39.46
11725 406. D(C 63,C 65,B 8,N 2) 153.60 -0.000008 -0.02 153.59
11726 407. D(Mn 0,C 65,B 8,C 50) -179.99 -0.000002 -0.00 -180.00
11727 408. D(Mn 0,C 65,B 8,N 14) -57.08 0.000012 0.02 -57.06
11728 409. D(Mn 0,C 65,B 8,N 2) 57.09 -0.000023 -0.02 57.07
11729 410. D(C 66,C 65,Mn 0,C 43) -13.09 -0.000012 0.01 -13.08
11730 411. D(C 66,C 65,Mn 0,C 42) -105.50 -0.000010 0.01 -105.50
11731 412. D(C 66,C 65,Mn 0,C 15) 164.91 -0.000009 -0.01 164.89
11732 413. D(C 66,C 65,Mn 0,C 3) 76.50 -0.000016 0.03 76.53
11733 414. D(C 63,C 65,Mn 0,C 43) 105.48 0.000006 -0.01 105.47
11734 415. D(C 66,C 65,B 8,N 2) -39.45 -0.000026 -0.04 -39.49
11735 416. D(C 63,C 65,Mn 0,C 42) 13.07 0.000007 -0.01 13.05
11736 417. D(C 63,C 65,Mn 0,C 15) -76.53 0.000008 -0.03 -76.56
11737 418. D(C 63,C 65,Mn 0,C 3) -164.93 0.000001 0.01 -164.92
11738 419. D(Mn 0,C 65,C 63,H 64) 76.99 -0.000079 -0.01 76.99
11739 420. D(B 8,C 65,Mn 0,C 43) -133.80 0.000003 -0.00 -133.80
11740 421. D(B 8,C 65,Mn 0,C 42) 133.79 0.000004 -0.00 133.78
11741 422. D(B 8,C 65,Mn 0,C 15) 44.20 0.000005 -0.02 44.17
11742 423. D(C 66,C 65,C 63,H 64) -179.69 0.000019 -0.03 -179.72
11743 424. D(B 8,C 65,Mn 0,C 3) -44.21 -0.000001 0.02 -44.19
11744 425. D(H 67,C 66,C 65,C 63) 179.69 -0.000019 0.03 179.71
11745 426. D(H 67,C 66,C 65,B 8) 12.20 -0.000004 0.04 12.24
11746 427. D(H 67,C 66,C 65,Mn 0) -77.02 0.000085 0.00 -77.02
11747 428. D(C 58,C 66,C 65,C 63) 0.64 -0.000038 -0.00 0.63
11748 429. D(C 58,C 66,C 65,B 8) -166.85 -0.000024 0.01 -166.84
11749 430. D(C 58,C 66,C 65,Mn 0) 103.93 0.000065 -0.03 103.90
11750 431. D(H 67,C 66,C 58,C 59) -179.36 -0.000000 -0.03 -179.39
11751 432. D(H 67,C 66,C 58,H 57) 1.23 -0.000007 -0.04 1.19
11752 433. D(C 65,C 66,C 58,C 59) -0.31 0.000020 0.00 -0.31
11753 434. D(C 65,C 66,C 58,H 57) -179.72 0.000013 -0.01 -179.73
11754 435. D(O 69,C 68,C 65,C 66) -59.04 -0.000001 -0.05 -59.09
11755 436. D(O 69,C 68,C 65,C 63) 59.08 0.000020 -0.07 59.00
11756 437. D(O 69,C 68,C 65,B 8) -179.98 0.000016 -0.06 -180.04
11757 438. D(O 69,C 68,Mn 0,C 43) -46.35 -0.000001 -0.01 -46.36
11758 439. D(O 69,C 68,Mn 0,C 42) 46.33 -0.000012 0.00 46.34
11759 440. D(O 69,C 68,Mn 0,C 15) 135.07 0.000009 0.00 135.07
11760 441. D(O 69,C 68,Mn 0,C 3) -135.08 -0.000018 -0.01 -135.09
11761 ----------------------------------------------------------------------------
11762
11763 *************************************************************
11764 * GEOMETRY OPTIMIZATION CYCLE 8 *
11765 *************************************************************
11766---------------------------------
11767CARTESIAN COORDINATES (ANGSTROEM)
11768---------------------------------
11769 Mn 1.169708 0.000800 0.751769
11770 N 0.674676 -2.642420 -1.204881
11771 N -0.931824 -1.252096 -0.760806
11772 C 0.406530 -1.444821 -0.578326
11773 C -0.498230 -3.171126 -1.740295
11774 H -0.518987 -4.109166 -2.268799
11775 C -1.497072 -2.300381 -1.456128
11776 H -2.549816 -2.343711 -1.682784
11777 B -1.638295 -0.000105 -0.138913
11778 C 1.940632 -3.439367 -1.350773
11779 C 3.154198 -2.657627 -0.877535
11780 C 2.126664 -3.776210 -2.840041
11781 C 1.785503 -4.719944 -0.515975
11782 N 0.672998 2.643541 -1.205026
11783 N -0.932783 1.252630 -0.760322
11784 C 0.405450 1.446071 -0.578069
11785 C -0.500336 3.171947 -1.739785
11786 H -0.521599 4.109961 -2.268323
11787 C -1.498757 2.300775 -1.455333
11788 H -2.551631 2.343593 -1.681572
11789 C 1.938871 3.440464 -1.351759
11790 C 3.152687 2.658636 -0.879174
11791 C 2.124012 3.777135 -2.841173
11792 C 1.784303 4.721104 -0.516948
11793 H 2.693522 5.325239 -0.598423
11794 H 1.624718 4.474174 0.537350
11795 H 0.940477 5.325946 -0.863138
11796 H 2.161182 2.861080 -3.439575
11797 H 3.069002 4.313919 -2.969572
11798 H 1.324414 4.414608 -3.227980
11799 H 3.252413 1.717724 -1.423317
11800 H 3.111070 2.459543 0.190922
11801 H 4.045605 3.261096 -1.072967
11802 H 2.694625 -5.324281 -0.597030
11803 H 0.941681 -5.324605 -0.862506
11804 H 1.625504 -4.472928 0.538236
11805 H 3.254135 -1.716580 -1.421408
11806 H 4.047246 -3.260016 -1.070921
11807 H 3.111959 -2.458736 0.192563
11808 H 2.163918 -2.860247 -3.438579
11809 H 1.327479 -4.413983 -3.227194
11810 H 3.071875 -4.312751 -2.967820
11811 C 1.524882 1.304366 1.950107
11812 C 1.525873 -1.302798 1.949843
11813 O 1.841256 2.121106 2.713828
11814 O 1.842828 -2.119596 2.713263
11815 H -6.289694 -0.001688 1.066071
11816 C -5.564755 -0.001448 0.255544
11817 C -4.197001 -0.000658 0.543963
11818 H -3.882582 -0.000205 1.585321
11819 C -3.223648 -0.000607 -0.467428
11820 C -3.693147 -0.001302 -1.796350
11821 H -2.978223 -0.001564 -2.617320
11822 C -5.055373 -0.002210 -2.099415
11823 H -5.380888 -0.002885 -3.136985
11824 C -5.999757 -0.002245 -1.069954
11825 H -7.062054 -0.002964 -1.300183
11826 H -1.325880 -2.152154 4.133065
11827 C -1.333070 -1.209890 3.592114
11828 C -1.337062 -0.001205 4.291249
11829 H -1.339360 -0.001528 5.378050
11830 C -1.333099 1.207882 3.592841
11831 H -1.325927 2.149861 4.134279
11832 C -1.326173 1.202808 2.199039
11833 H -1.333120 2.150108 1.665274
11834 C -1.329373 -0.000400 1.456483
11835 C -1.326095 -1.204085 2.198334
11836 H -1.333144 -2.150971 1.663839
11837 C 2.899464 0.001795 0.421871
11838 O 4.066062 0.002478 0.371250
11839
11840----------------------------
11841CARTESIAN COORDINATES (A.U.)
11842----------------------------
11843 NO LB ZA FRAG MASS X Y Z
11844 0 Mn 25.0000 0 54.940 2.210428 0.001512 1.420637
11845 1 N 7.0000 0 14.007 1.274954 -4.993450 -2.276894
11846 2 N 7.0000 0 14.007 -1.760892 -2.366118 -1.437716
11847 3 C 6.0000 0 12.011 0.768230 -2.730315 -1.092878
11848 4 C 6.0000 0 12.011 -0.941518 -5.992560 -3.288681
11849 5 H 1.0000 0 1.008 -0.980743 -7.765199 -4.287408
11850 6 C 6.0000 0 12.011 -2.829056 -4.347089 -2.751683
11851 7 H 1.0000 0 1.008 -4.818454 -4.428972 -3.180000
11852 8 B 5.0000 0 10.810 -3.095928 -0.000198 -0.262508
11853 9 C 6.0000 0 12.011 3.667264 -6.499463 -2.552591
11854 10 C 6.0000 0 12.011 5.960569 -5.022187 -1.658300
11855 11 C 6.0000 0 12.011 4.018813 -7.136002 -5.366900
11856 12 C 6.0000 0 12.011 3.374112 -8.919401 -0.975051
11857 13 N 7.0000 0 14.007 1.271782 4.995568 -2.277170
11858 14 N 7.0000 0 14.007 -1.762704 2.367128 -1.436799
11859 15 C 6.0000 0 12.011 0.766190 2.732678 -1.092393
11860 16 C 6.0000 0 12.011 -0.945497 5.994111 -3.287717
11861 17 H 1.0000 0 1.008 -0.985679 7.766702 -4.286510
11862 18 C 6.0000 0 12.011 -2.832240 4.347835 -2.750181
11863 19 H 1.0000 0 1.008 -4.821885 4.428750 -3.177711
11864 20 C 6.0000 0 12.011 3.663935 6.501535 -2.554455
11865 21 C 6.0000 0 12.011 5.957715 5.024094 -1.661398
11866 22 C 6.0000 0 12.011 4.013800 7.137751 -5.369038
11867 23 C 6.0000 0 12.011 3.371845 8.921593 -0.976890
11868 24 H 1.0000 0 1.008 5.090019 10.063244 -1.130856
11869 25 H 1.0000 0 1.008 3.070271 8.454964 1.015445
11870 26 H 1.0000 0 1.008 1.777245 10.064580 -1.631094
11871 27 H 1.0000 0 1.008 4.084043 5.406658 -6.499854
11872 28 H 1.0000 0 1.008 5.799573 8.152125 -5.611678
11873 29 H 1.0000 0 1.008 2.502781 8.342400 -6.099997
11874 30 H 1.0000 0 1.008 6.146169 3.246028 -2.689679
11875 31 H 1.0000 0 1.008 5.879070 4.647863 0.360790
11876 32 H 1.0000 0 1.008 7.645085 6.162579 -2.027614
11877 33 H 1.0000 0 1.008 5.092104 -10.061432 -1.128223
11878 34 H 1.0000 0 1.008 1.779520 -10.062045 -1.629901
11879 35 H 1.0000 0 1.008 3.071758 -8.452609 1.017119
11880 36 H 1.0000 0 1.008 6.149423 -3.243866 -2.686073
11881 37 H 1.0000 0 1.008 7.648187 -6.160537 -2.023747
11882 38 H 1.0000 0 1.008 5.880750 -4.646338 0.363891
11883 39 H 1.0000 0 1.008 4.089213 -5.405084 -6.497972
11884 40 H 1.0000 0 1.008 2.508571 -8.341218 -6.098513
11885 41 H 1.0000 0 1.008 5.805002 -8.149918 -5.608368
11886 42 C 6.0000 0 12.011 2.881610 2.464894 3.685169
11887 43 C 6.0000 0 12.011 2.883482 -2.461932 3.684670
11888 44 O 8.0000 0 15.999 3.479470 4.008309 5.128392
11889 45 O 8.0000 0 15.999 3.482439 -4.005455 5.127324
11890 46 H 1.0000 0 1.008 -11.885799 -0.003190 2.014582
11891 47 C 6.0000 0 12.011 -10.515862 -0.002736 0.482909
11892 48 C 6.0000 0 12.011 -7.931183 -0.001244 1.027942
11893 49 H 1.0000 0 1.008 -7.337017 -0.000388 2.995823
11894 50 C 6.0000 0 12.011 -6.091813 -0.001146 -0.883310
11895 51 C 6.0000 0 12.011 -6.979037 -0.002460 -3.394610
11896 52 H 1.0000 0 1.008 -5.628025 -0.002955 -4.946018
11897 53 C 6.0000 0 12.011 -9.553271 -0.004176 -3.967320
11898 54 H 1.0000 0 1.008 -10.168406 -0.005452 -5.928043
11899 55 C 6.0000 0 12.011 -11.337897 -0.004243 -2.021921
11900 56 H 1.0000 0 1.008 -13.345348 -0.005600 -2.456990
11901 57 H 1.0000 0 1.008 -2.505550 -4.066982 7.810361
11902 58 C 6.0000 0 12.011 -2.519137 -2.286361 6.788113
11903 59 C 6.0000 0 12.011 -2.526680 -0.002276 8.109285
11904 60 H 1.0000 0 1.008 -2.531023 -0.002887 10.163042
11905 61 C 6.0000 0 12.011 -2.519191 2.282565 6.789486
11906 62 H 1.0000 0 1.008 -2.505638 4.062648 7.812654
11907 63 C 6.0000 0 12.011 -2.506104 2.272979 4.155581
11908 64 H 1.0000 0 1.008 -2.519231 4.063115 3.146912
11909 65 C 6.0000 0 12.011 -2.512150 -0.000756 2.752353
11910 66 C 6.0000 0 12.011 -2.505956 -2.275391 4.154248
11911 67 H 1.0000 0 1.008 -2.519277 -4.064747 3.144199
11912 68 C 6.0000 0 12.011 5.479194 0.003392 0.797220
11913 69 O 8.0000 0 15.999 7.683743 0.004682 0.701561
11914
11915--------------------------------
11916INTERNAL COORDINATES (ANGSTROEM)
11917--------------------------------
11918 Mn 0 0 0 0.000000000000 0.00000000 0.00000000
11919 N 1 0 0 3.325679788219 0.00000000 0.00000000
11920 N 2 1 0 2.170494717874 58.71411309 0.00000000
11921 C 3 2 1 1.364416651236 37.89556301 5.78679734
11922 C 2 1 3 1.393523577974 130.75934692 351.60974373
11923 H 5 2 1 1.076878040621 122.36251837 187.41124255
11924 C 5 2 1 1.355224965802 107.21831651 7.34125978
11925 H 7 5 2 1.077738600463 130.54220559 180.73957321
11926 B 3 2 1 1.566311834046 157.98492529 0.77948909
11927 C 2 1 3 1.503015025982 110.68063288 180.01616911
11928 C 10 2 1 1.519148804931 111.70075671 345.55113104
11929 C 10 2 1 1.538177568580 108.17753660 226.17452996
11930 C 10 2 1 1.536499146131 107.70642084 106.31541043
11931 N 1 2 3 3.325634628727 105.25844018 296.08500090
11932 N 9 3 2 1.566282658388 106.17797894 63.51592285
11933 C 15 9 3 1.364368522681 120.14631562 300.05665839
11934 C 14 1 2 1.393517922837 130.75906962 72.35123768
11935 H 17 14 1 1.076882414676 122.36162198 172.57954495
11936 C 17 14 1 1.355248628614 107.21816644 352.63180824
11937 H 19 17 14 1.077758050945 130.54916942 179.27144379
11938 C 14 1 2 1.503013984742 110.67035433 243.94710736
11939 C 21 14 1 1.519190730404 111.69645966 14.45382440
11940 C 21 14 1 1.538173477505 108.17718677 133.82787676
11941 C 21 14 1 1.536501914622 107.70743621 253.69035932
11942 H 24 21 14 1.094667148653 109.63299157 179.77536289
11943 H 24 21 14 1.094525684365 110.48622381 60.24304914
11944 H 24 21 14 1.094405904633 111.48967420 299.53027497
11945 H 23 21 14 1.094816588610 110.49945880 301.95012628
11946 H 23 21 14 1.094362414219 108.95970469 182.85605102
11947 H 23 21 14 1.093319055831 112.46798836 63.51910696
11948 H 22 21 14 1.091490675773 111.19580561 57.52737594
11949 H 22 21 14 1.089254391290 111.66276316 294.74576118
11950 H 22 21 14 1.094447862953 108.26974020 176.21919227
11951 H 13 10 2 1.094666869057 109.63576577 180.20860072
11952 H 13 10 2 1.094410590095 111.48673742 60.45251299
11953 H 13 10 2 1.094521318656 110.48531815 299.74298191
11954 H 11 10 2 1.091492492197 111.19735882 302.49353955
11955 H 11 10 2 1.094443148137 108.27433979 183.79256233
11956 H 11 10 2 1.089242870079 111.65546263 65.26774376
11957 H 12 10 2 1.094816214105 110.50077396 58.03395030
11958 H 12 10 2 1.093315735064 112.46922394 296.46259062
11959 H 12 10 2 1.094361389266 108.95790086 177.12744527
11960 C 1 2 3 1.805947439564 173.39676399 130.10381896
11961 C 1 2 3 1.805991497114 81.13900434 117.70821805
11962 O 43 1 44 1.162078615855 175.51909029 71.88286324
11963 O 44 1 2 1.162079072642 175.52174806 106.59722961
11964 H 9 3 2 4.804945461387 122.40730877 211.18458348
11965 C 47 9 3 1.087423465917 33.66671281 288.74580346
11966 C 48 47 9 1.397832372907 119.90206808 0.00000000
11967 H 49 48 47 1.087789406121 118.70828747 0.00000000
11968 C 49 48 47 1.403683566800 121.99449421 179.98627891
11969 C 51 49 48 1.409419884845 116.63998489 0.00000000
11970 H 52 51 49 1.088627292125 119.49173299 180.01642341
11971 C 52 51 49 1.395531876753 122.00074380 0.00000000
11972 H 54 52 51 1.087433425177 119.96090281 180.00957300
11973 C 48 47 9 1.395053471458 120.02156353 179.96990144
11974 H 56 48 47 1.086959738026 120.39725266 0.00000000
11975 H 46 44 1 3.472406284553 91.50757189 156.94969024
11976 C 58 46 44 1.086526813084 78.13166551 342.50251132
11977 C 59 58 46 1.396325681335 120.09423683 249.07901764
11978 H 60 59 58 1.086804254022 120.02932513 359.61146915
11979 C 60 59 58 1.396308692519 119.94090258 179.37472832
11980 H 62 60 59 1.086522498340 120.09852569 180.62557494
11981 C 62 60 59 1.393829013393 119.80397982 0.04775382
11982 H 64 62 60 1.087349395924 119.18781063 179.39735575
11983 C 64 62 60 1.413898839862 121.88792236 0.30548300
11984 C 59 58 46 1.393810517896 120.09528903 68.49746773
11985 H 67 59 58 1.087348997073 119.20185818 1.19019311
11986 C 1 2 3 1.760934509269 92.08846435 203.37263924
11987 O 69 1 2 1.167695245067 171.68685322 232.67312964
11988
11989---------------------------
11990INTERNAL COORDINATES (A.U.)
11991---------------------------
11992 Mn 0 0 0 0.000000000000 0.00000000 0.00000000
11993 N 1 0 0 6.284624008851 0.00000000 0.00000000
11994 N 2 1 0 4.101640591904 58.71411309 0.00000000
11995 C 3 2 1 2.578373803398 37.89556301 5.78679734
11996 C 2 1 3 2.633377923533 130.75934692 351.60974373
11997 H 5 2 1 2.035004576407 122.36251837 187.41124255
11998 C 5 2 1 2.561004035218 107.21831651 7.34125978
11999 H 7 5 2 2.036630798831 130.54220559 180.73957321
12000 B 3 2 1 2.959900406667 157.98492529 0.77948909
12001 C 2 1 3 2.840286774275 110.68063288 180.01616911
12002 C 10 2 1 2.870775197994 111.70075671 345.55113104
12003 C 10 2 1 2.906734349957 108.17753660 226.17452996
12004 C 10 2 1 2.903562591191 107.70642084 106.31541043
12005 N 1 2 3 6.284538669779 105.25844018 296.08500090
12006 N 9 3 2 2.959845272663 106.17797894 63.51592285
12007 C 15 9 3 2.578282853609 120.14631562 300.05665839
12008 C 14 1 2 2.633367236872 130.75906962 72.35123768
12009 H 17 14 1 2.035012842173 122.36162198 172.57954495
12010 C 17 14 1 2.561048751453 107.21816644 352.63180824
12011 H 19 17 14 2.036667554914 130.54916942 179.27144379
12012 C 14 1 2 2.840284806617 110.67035433 243.94710736
12013 C 21 14 1 2.870854425656 111.69645966 14.45382440
12014 C 21 14 1 2.906726618946 108.17718677 133.82787676
12015 C 21 14 1 2.903567822881 107.70743621 253.69035932
12016 H 24 21 14 2.068621118754 109.63299157 179.77536289
12017 H 24 21 14 2.068353789993 110.48622381 60.24304914
12018 H 24 21 14 2.068127439102 111.48967420 299.53027497
12019 H 23 21 14 2.068903519347 110.49945880 301.95012628
12020 H 23 21 14 2.068045254132 108.95970469 182.85605102
12021 H 23 21 14 2.066073592517 112.46798836 63.51910696
12022 H 22 21 14 2.062618454940 111.19580561 57.52737594
12023 H 22 21 14 2.058392489709 111.66276316 294.74576118
12024 H 22 21 14 2.068206728837 108.26974020 176.21919227
12025 H 13 10 2 2.068620590395 109.63576577 180.20860072
12026 H 13 10 2 2.068136293342 111.48673742 60.45251299
12027 H 13 10 2 2.068345539998 110.48531815 299.74298191
12028 H 11 10 2 2.062621887483 111.19735882 302.49353955
12029 H 11 10 2 2.068197819126 108.27433979 183.79256233
12030 H 11 10 2 2.058370717777 111.65546263 65.26774376
12031 H 12 10 2 2.068902811635 110.50077396 58.03395030
12032 H 12 10 2 2.066067317178 112.46922394 296.46259062
12033 H 12 10 2 2.068043317250 108.95790086 177.12744527
12034 C 1 2 3 3.412746073033 173.39676399 130.10381896
12035 C 1 2 3 3.412829329736 81.13900434 117.70821805
12036 O 43 1 44 2.196010330053 175.51909029 71.88286324
12037 O 44 1 2 2.196011193255 175.52174806 106.59722961
12038 H 9 3 2 9.080031010449 122.40730877 211.18458348
12039 C 47 9 3 2.054932542182 33.66671281 288.74580346
12040 C 48 47 9 2.641520365924 119.90206808 0.00000000
12041 H 49 48 47 2.055624068950 118.70828747 0.00000000
12042 C 49 48 47 2.652577519938 121.99449421 179.98627891
12043 C 51 49 48 2.663417590059 116.63998489 0.00000000
12044 H 52 51 49 2.057207444028 119.49173299 180.01642341
12045 C 52 51 49 2.637173058220 122.00074380 0.00000000
12046 H 54 52 51 2.054951362456 119.96090281 180.00957300
12047 C 48 47 9 2.636269003232 120.02156353 179.96990144
12048 H 56 48 47 2.054056223469 120.39725266 0.00000000
12049 H 46 44 1 6.561896903513 91.50757189 156.94969024
12050 C 58 46 44 2.053238113891 78.13166551 342.50251132
12051 C 59 58 46 2.638673131483 120.09423683 249.07901764
12052 H 60 59 58 2.053762401283 120.02932513 359.61146915
12053 C 60 59 58 2.638641027274 119.94090258 179.37472832
12054 H 62 60 59 2.053229960207 120.09852569 180.62557494
12055 C 62 60 59 2.633955112827 119.80397982 0.04775382
12056 H 64 62 60 2.054792570181 119.18781063 179.39735575
12057 C 64 62 60 2.671881588409 121.88792236 0.30548300
12058 C 59 58 46 2.633920161402 120.09528903 68.49746773
12059 H 67 59 58 2.054791816461 119.20185818 1.19019311
12060 C 1 2 3 3.327683962290 92.08846435 203.37263924
12061 O 69 1 2 2.206624221059 171.68685322 232.67312964
12062
12063
12064
12065 ************************************************************
12066 * Program running with 16 parallel MPI-processes *
12067 * working on a common directory *
12068 ************************************************************
12069 One Electron integrals ... done
12070 Pre-screening matrix ... done
12071
12072
12073 ************************************************************
12074 * Program running with 16 parallel MPI-processes *
12075 * working on a common directory *
12076 ************************************************************
12077
12078Diagonalization of the overlap matrix:
12079Smallest eigenvalue ... 4.373e-06
12080Time for diagonalization ... 0.308 sec
12081Threshold for overlap eigenvalues ... 1.000e-08
12082Number of eigenvalues below threshold ... 0
12083Time for construction of square roots ... 0.284 sec
12084Total time needed ... 0.600 sec
12085
12086-------------------
12087DFT GRID GENERATION
12088-------------------
12089
12090General Integration Accuracy IntAcc ... 5.010
12091Radial Grid Type RadialGrid ... Gauss-Chebyshev
12092Angular Grid (max. acc.) AngularGrid ... Lebedev-434
12093Angular grid pruning method GridPruning ... 3 (G Style)
12094Weight generation scheme WeightScheme... Becke
12095Basis function cutoff BFCut ... 1.0000e-11
12096Integration weight cutoff WCut ... 1.0000e-14
12097Grids for H and He will be reduced by one unit
12098
12099# of grid points (after initial pruning) ... 625848 ( 0.0 sec)
12100# of grid points (after weights+screening) ... 521447 ( 1.9 sec)
12101nearest neighbour list constructed ... 0.0 sec
12102Grid point re-assignment to atoms done ... 0.1 sec
12103Grid point division into batches done ... 3.2 sec
12104Reduced shell lists constructed in 4.6 sec
12105
12106Total number of grid points ... 521447
12107Total number of batches ... 8184
12108Average number of points per batch ... 63
12109Average number of grid points per atom ... 7449
12110Average number of shells per batch ... 273.23 (49.68%)
12111Average number of basis functions per batch ... 681.29 (49.23%)
12112Average number of large shells per batch ... 177.29 (64.89%)
12113Average number of large basis fcns per batch ... 439.46 (64.50%)
12114Maximum spatial batch extension ... 7.27, 16.12, 11.27 au
12115Average spatial batch extension ... 0.06, 0.06, 0.06 au
12116
12117Time for grid setup = 6.688 sec
12118
12119
12120------------------------------------------------------------------------------
12121 CPCM SOLVATION MODEL
12122------------------------------------------------------------------------------
12123CPCM parameters:
12124 Epsilon ... 7.2500
12125 Refrac ... 1.4070
12126 Rsolv ... 1.3000
12127 Surface type ... GEPOL SES
12128 Epsilon function type ... CPCM
12129Solvent: ... THF
12130SMD-CDS solvent descriptors:
12131 Soln ... 1.4050
12132 Soln25 ... 1.4044
12133 Sola ... 0.0000
12134 Solb ... 0.4800
12135 Solg ... 39.4400
12136 Solc ... 0.0000
12137 Solh ... 0.0000
12138Radii:
12139 Radius for Mn used is 3.7228 Bohr (= 1.9700 Ang.)
12140 Radius for N used is 3.5716 Bohr (= 1.8900 Ang.)
12141 Radius for C used is 3.4960 Bohr (= 1.8500 Ang.)
12142 Radius for H used is 2.2677 Bohr (= 1.2000 Ang.)
12143 Radius for B used is 3.6283 Bohr (= 1.9200 Ang.)
12144 Radius for O used is 4.3350 Bohr (= 2.2940 Ang.)
12145Calculating surface ... done! ( 0.5s)
12146GEPOL surface points ... 2394
12147GEPOL Volume ... 4155.9393
12148GEPOL Surface-area ... 1709.8643
12149Calculating surface distance matrix ... done! ( 0.1s)
12150Performing Cholesky decomposition & store ... done! ( 0.3s)
12151Overall time for CPCM initialization ... 0.9s
12152--------------
12153SCF ITERATIONS
12154--------------
12155ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
12156 *** Starting incremental Fock matrix formation ***
12157 0 -2745.9934722851 0.000000000000 0.00117062 0.00000611 0.0034109 0.7000
12158 1 -2745.9934921799 -0.000019894730 0.00115267 0.00000545 0.0026210 0.7000
12159 ***Turning on DIIS***
12160 2 -2745.9935074597 -0.000015279876 0.00274053 0.00001409 0.0018993 0.0000
12161 3 -2745.9935434808 -0.000036021048 0.00056072 0.00000373 0.0001816 0.0000
12162 4 -2745.9935382295 0.000005251318 0.00023089 0.00000099 0.0019557 0.0000
12163 5 -2745.9935424716 -0.000004242177 0.00029176 0.00000170 0.0008310 0.0000
12164 6 -2745.9935432988 -0.000000827150 0.00027717 0.00000144 0.0004346 0.0000
12165 7 -2745.9935435226 -0.000000223796 0.00050691 0.00000208 0.0000167 0.0000
12166 8 -2745.9935435807 -0.000000058091 0.00058006 0.00000191 0.0000266 0.0000
12167 9 -2745.9935434548 0.000000125905 0.00012310 0.00000071 0.0000101 0.0000
12168 10 -2745.9935435454 -0.000000090666 0.00023130 0.00000123 0.0000034 0.0000
12169 11 -2745.9935434800 0.000000065465 0.00016972 0.00000069 0.0000012 0.0000
12170 ***DIIS convergence achieved***
12171
12172 *****************************************************
12173 * SUCCESS *
12174 * SCF CONVERGED AFTER 12 CYCLES *
12175 *****************************************************
12176
12177
12178SMD CDS free energy correction energy : -8.10100 Kcal/mol
12179Total Energy after SMD CDS correction = -2746.006453298 Eh
12180Total Energy : -2746.00645330 Eh -74722.63442 eV
12181 Last Energy change ... -5.4644e-08 Tolerance : 1.0000e-08
12182 Last MAX-Density change ... 7.4935e-05 Tolerance : 1.0000e-07
12183 **** THE GBW FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.gbw) ****
12184 **** DENSITY FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.scfp.tmp) ****
12185 **** ENERGY FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.en.tmp) ****
12186Total SCF time: 0 days 0 hours 2 min 47 sec
12187
12188
12189-------------------------------------------------------------------------------
12190 DFT DISPERSION CORRECTION
12191
12192 DFTD3 V3.1 Rev 1
12193 USING Becke-Johnson damping
12194-------------------------------------------------------------------------------
12195------------------------- ----------------
12196Dispersion correction -0.156694191
12197------------------------- ----------------
12198
12199
12200------------------------- --------------------
12201FINAL SINGLE POINT ENERGY -2746.163147489523
12202------------------------- --------------------
12203
12204
12205
12206 ************************************************************
12207 * Program running with 16 parallel MPI-processes *
12208 * working on a common directory *
12209 ************************************************************
12210------------------------------------------------------------------------------
12211 ORCA SCF GRADIENT CALCULATION
12212------------------------------------------------------------------------------
12213
12214Gradient of the Kohn-Sham DFT energy:
12215Kohn-Sham wavefunction type ... RKS
12216Hartree-Fock exchange scaling ... 0.000
12217Number of operators ... 1
12218Number of atoms ... 70
12219Basis set dimensions ... 1384
12220Integral neglect threshold ... 2.5e-11
12221Integral primitive cutoff ... 2.5e-12
12222
12223Nuclear repulsion gradient ... done
12224One Electron Gradient ... done
12225Pre-screening matrix ... done
12226RI-J gradient ... done
12227Exchange-correlation gradient ... done
12228Dispersion correction ... done
12229
12230------------------
12231CARTESIAN GRADIENT
12232------------------
12233
12234 1 Mn : -0.000401598 -0.000007004 -0.000910350
12235 2 N : 0.000005478 -0.000125077 0.000057232
12236 3 N : -0.000134647 -0.000205640 -0.000185407
12237 4 C : 0.000189321 0.000366894 0.000232178
12238 5 C : 0.000174057 0.000093746 -0.000062761
12239 6 H : -0.000034073 0.000041196 0.000008193
12240 7 C : 0.000014219 0.000023980 0.000080938
12241 8 H : -0.000000085 0.000039292 0.000054260
12242 9 B : -0.000089922 -0.000004036 0.000064886
12243 10 C : -0.000133798 -0.000087745 -0.000017523
12244 11 C : -0.000009592 -0.000038095 0.000029056
12245 12 C : 0.000000075 -0.000006189 0.000004173
12246 13 C : 0.000044415 -0.000006515 -0.000015179
12247 14 N : 0.000002228 0.000093439 0.000019618
12248 15 N : -0.000110462 0.000169249 -0.000225105
12249 16 C : 0.000126392 -0.000295581 0.000277210
12250 17 C : 0.000169673 -0.000082662 -0.000030644
12251 18 H : -0.000032025 -0.000041214 0.000005617
12252 19 C : 0.000018864 -0.000019287 0.000098933
12253 20 H : 0.000005485 -0.000041493 0.000053107
12254 21 C : -0.000136569 0.000087635 -0.000044313
12255 22 C : 0.000000867 -0.000001949 0.000042989
12256 23 C : 0.000007871 0.000005009 -0.000000149
12257 24 C : 0.000031974 0.000006989 -0.000014621
12258 25 H : -0.000026987 -0.000015387 -0.000004981
12259 26 H : -0.000003371 0.000001141 -0.000020147
12260 27 H : 0.000002783 0.000005466 0.000005093
12261 28 H : -0.000007899 0.000004942 -0.000004346
12262 29 H : -0.000026981 -0.000016436 0.000001016
12263 30 H : -0.000004022 -0.000005233 -0.000014861
12264 31 H : 0.000000662 -0.000001471 -0.000021129
12265 32 H : 0.000018829 -0.000026038 -0.000021527
12266 33 H : -0.000018209 -0.000023358 0.000003511
12267 34 H : -0.000028002 0.000011977 -0.000003587
12268 35 H : -0.000003632 -0.000003485 0.000002343
12269 36 H : -0.000002726 -0.000002815 -0.000020503
12270 37 H : -0.000008924 -0.000001229 -0.000016587
12271 38 H : -0.000016768 0.000021879 0.000006340
12272 39 H : 0.000009904 -0.000010385 -0.000041114
12273 40 H : -0.000008754 -0.000005343 -0.000005977
12274 41 H : -0.000001344 0.000005139 -0.000015890
12275 42 H : -0.000027547 0.000017925 0.000003584
12276 43 C : 0.000116152 -0.000692847 0.000245233
12277 44 C : 0.000114213 0.000691807 0.000261737
12278 45 O : -0.000071150 0.000375894 -0.000157543
12279 46 O : -0.000069705 -0.000380063 -0.000173138
12280 47 H : -0.000005761 -0.000008888 -0.000027480
12281 48 C : 0.000069158 0.000009384 0.000058017
12282 49 C : -0.000153919 0.000003508 -0.000020888
12283 50 H : -0.000019754 -0.000001772 -0.000020534
12284 51 C : 0.000131182 0.000004007 -0.000017682
12285 52 C : 0.000012698 0.000004690 0.000122526
12286 53 H : -0.000049626 -0.000003245 -0.000003564
12287 54 C : -0.000035454 -0.000007487 0.000005353
12288 55 H : -0.000012966 -0.000000456 0.000022180
12289 56 C : 0.000028697 0.000001265 -0.000031915
12290 57 H : 0.000007205 0.000000230 -0.000003968
12291 58 H : -0.000017189 0.000020349 -0.000017027
12292 59 C : 0.000040321 -0.000064090 -0.000032431
12293 60 C : -0.000007414 -0.000003032 -0.000006202
12294 61 H : 0.000002218 -0.000000468 -0.000019666
12295 62 C : 0.000048161 0.000067147 -0.000027767
12296 63 H : -0.000018644 -0.000019333 -0.000018030
12297 64 C : -0.000181702 -0.000084717 0.000019520
12298 65 H : 0.000062362 -0.000030200 0.000019064
12299 66 C : 0.000103011 0.000002277 0.000123171
12300 67 C : -0.000178559 0.000083639 0.000027374
12301 68 H : 0.000057740 0.000035460 0.000020581
12302 69 C : -0.000118780 0.000044712 0.000246851
12303 70 O : 0.000013290 0.000026980 -0.000201964
12304
12305Difference to translation invariance:
12306 : -0.0005790568 -0.0000030158 -0.0002546142
12307
12308Norm of the cartesian gradient ... 0.0018964563
12309RMS gradient ... 0.0001308679
12310MAX gradient ... 0.0009103501
12311
12312-------
12313TIMINGS
12314-------
12315
12316Total SCF gradient time ... 60.649 sec
12317
12318One electron gradient .... 2.410 sec ( 4.0%)
12319Prescreening matrices .... 0.722 sec ( 1.2%)
12320RI-J Coulomb gradient .... 10.634 sec ( 17.5%)
12321XC gradient .... 26.281 sec ( 43.3%)
12322CPCM gradient .... 19.884 sec ( 32.8%)
12323 A-Matrix (El+Nuc) .... 0.222 sec ( 0.4%)
12324 Potential .... 19.662 sec ( 32.4%)
12325------------------------------------------------------------------------------
12326 ORCA GEOMETRY RELAXATION STEP
12327------------------------------------------------------------------------------
12328
12329Reading the OPT-File .... done
12330Getting information on internals .... done
12331Copying old internal coords+grads .... done
12332Making the new internal coordinates .... (new redundants).... done
12333Validating the new internal coordinates .... (new redundants).... done
12334Calculating the B-matrix .... done
12335Calculating the G,G- and P matrices .... done
12336Transforming gradient to internals .... done
12337Projecting the internal gradient .... done
12338Number of atoms .... 70
12339Number of internal coordinates .... 441
12340Current Energy .... -2746.163147490 Eh
12341Current gradient norm .... 0.001896456 Eh/bohr
12342Maximum allowed component of the step .... 0.300
12343Current trust radius .... 0.300
12344Updating the Hessian (BFGS) .... done
12345Forming the augmented Hessian .... done
12346Diagonalizing the augmented Hessian .... done
12347Last element of RFO vector .... 0.999909917
12348Lowest eigenvalues of augmented Hessian:
12349 -0.000006020 0.004748229 0.006699799 0.008362640 0.009416783
12350Length of the computed step .... 0.013423528
12351The final length of the internal step .... 0.013423528
12352Converting the step to cartesian space:
12353 Initial RMS(Int)= 0.0006392156
12354Transforming coordinates:
12355 Iter 0: RMS(Cart)= 0.0029370799 RMS(Int)= 0.5983521392
12356 Iter 1: RMS(Cart)= 0.0000429117 RMS(Int)= 0.0000176571
12357 Iter 2: RMS(Cart)= 0.0000214037 RMS(Int)= 0.0000087826
12358 Iter 3: RMS(Cart)= 0.0000106940 RMS(Int)= 0.0000043881
12359 Iter 4: RMS(Cart)= 0.0000053431 RMS(Int)= 0.0000021924
12360 Iter 5: RMS(Cart)= 0.0000026696 RMS(Int)= 0.0000010954
12361 Iter 6: RMS(Cart)= 0.0000013338 RMS(Int)= 0.0000005473
12362 Iter 7: RMS(Cart)= 0.0000006664 RMS(Int)= 0.0000002735
12363 Iter 8: RMS(Cart)= 0.0000003330 RMS(Int)= 0.0000001366
12364 Iter 9: RMS(Cart)= 0.0000001664 RMS(Int)= 0.0000000683
12365 Iter 10: RMS(Cart)= 0.0000000831 RMS(Int)= 0.0000000341
12366done
12367Storing new coordinates .... done
12368
12369 .--------------------.
12370 ----------------------|Geometry convergence|-------------------------
12371 Item value Tolerance Converged
12372 ---------------------------------------------------------------------
12373 Energy change -0.0000150405 0.0000010000 NO
12374 RMS gradient 0.0000542002 0.0000300000 NO
12375 MAX gradient 0.0004316416 0.0001000000 NO
12376 RMS step 0.0006392156 0.0006000000 NO
12377 MAX step 0.0051331276 0.0010000000 NO
12378 ........................................................
12379 Max(Bonds) 0.0010 Max(Angles) 0.11
12380 Max(Dihed) 0.29 Max(Improp) 0.00
12381 ---------------------------------------------------------------------
12382
12383The optimization has not yet converged - more geometry cycles are needed
12384
12385
12386 ---------------------------------------------------------------------------
12387 Redundant Internal Coordinates
12388 (Angstroem and degrees)
12389
12390 Definition Value dE/dq Step New-Value
12391 ----------------------------------------------------------------------------
12392 1. B(C 3,Mn 0) 2.1075 -0.000343 0.0009 2.1084
12393 2. B(C 3,N 2) 1.3644 0.000054 -0.0001 1.3644
12394 3. B(C 3,N 1) 1.3779 0.000121 -0.0002 1.3777
12395 4. B(C 4,N 1) 1.3935 -0.000106 0.0002 1.3937
12396 5. B(H 5,C 4) 1.0769 -0.000041 0.0000 1.0769
12397 6. B(C 6,C 4) 1.3552 0.000016 0.0001 1.3553
12398 7. B(C 6,N 2) 1.3791 -0.000184 0.0002 1.3793
12399 8. B(H 7,C 6) 1.0777 -0.000023 -0.0000 1.0777
12400 9. B(B 8,N 2) 1.5663 0.000059 0.0001 1.5664
12401 10. B(C 9,N 1) 1.5030 0.000006 0.0001 1.5031
12402 11. B(C 10,C 9) 1.5191 -0.000002 0.0000 1.5192
12403 12. B(C 11,C 9) 1.5382 -0.000013 -0.0000 1.5382
12404 13. B(C 12,C 9) 1.5365 -0.000011 -0.0000 1.5365
12405 14. B(N 14,B 8) 1.5663 0.000093 0.0002 1.5664
12406 15. B(C 15,Mn 0) 2.1075 -0.000432 0.0010 2.1085
12407 16. B(C 15,N 14) 1.3644 0.000006 0.0001 1.3644
12408 17. B(C 15,N 13) 1.3779 -0.000002 -0.0001 1.3778
12409 18. B(C 16,N 13) 1.3935 -0.000116 0.0002 1.3937
12410 19. B(H 17,C 16) 1.0769 -0.000040 0.0000 1.0769
12411 20. B(C 18,C 16) 1.3552 0.000057 0.0000 1.3553
12412 21. B(C 18,N 14) 1.3791 -0.000167 0.0002 1.3793
12413 22. B(H 19,C 18) 1.0778 -0.000028 -0.0000 1.0778
12414 23. B(C 20,N 13) 1.5030 -0.000016 0.0001 1.5031
12415 24. B(C 21,C 20) 1.5192 0.000069 -0.0001 1.5191
12416 25. B(C 22,C 20) 1.5382 -0.000009 -0.0000 1.5382
12417 26. B(C 23,C 20) 1.5365 -0.000010 -0.0000 1.5365
12418 27. B(H 24,C 23) 1.0947 -0.000024 0.0000 1.0947
12419 28. B(H 25,C 23) 1.0945 -0.000014 0.0000 1.0945
12420 29. B(H 26,C 23) 1.0944 -0.000009 0.0000 1.0944
12421 30. B(H 27,C 22) 1.0948 -0.000006 0.0000 1.0948
12422 31. B(H 28,C 22) 1.0944 -0.000022 0.0000 1.0944
12423 32. B(H 29,C 22) 1.0933 -0.000006 0.0000 1.0933
12424 33. B(H 30,C 21) 1.0915 0.000008 0.0000 1.0915
12425 34. B(H 31,C 21) 1.0893 -0.000009 -0.0000 1.0892
12426 35. B(H 32,C 21) 1.0944 -0.000022 0.0001 1.0945
12427 36. B(H 33,C 12) 1.0947 -0.000023 0.0000 1.0947
12428 37. B(H 34,C 12) 1.0944 -0.000005 0.0000 1.0944
12429 38. B(H 35,C 12) 1.0945 -0.000016 0.0000 1.0945
12430 39. B(H 36,C 10) 1.0915 0.000003 0.0000 1.0915
12431 40. B(H 37,C 10) 1.0944 -0.000021 0.0000 1.0945
12432 41. B(H 38,C 10) 1.0892 -0.000035 0.0000 1.0893
12433 42. B(H 39,C 11) 1.0948 -0.000004 0.0000 1.0948
12434 43. B(H 40,C 11) 1.0933 -0.000007 0.0000 1.0933
12435 44. B(H 41,C 11) 1.0944 -0.000024 0.0000 1.0944
12436 45. B(C 42,Mn 0) 1.8059 -0.000150 0.0002 1.8062
12437 46. B(C 43,Mn 0) 1.8060 -0.000145 0.0002 1.8062
12438 47. B(O 44,C 42) 1.1621 0.000147 -0.0001 1.1620
12439 48. B(O 45,C 43) 1.1621 0.000140 -0.0001 1.1620
12440 49. B(C 47,H 46) 1.0874 -0.000025 0.0000 1.0874
12441 50. B(C 48,C 47) 1.3978 -0.000074 0.0001 1.3979
12442 51. B(H 49,C 48) 1.0878 -0.000025 0.0000 1.0878
12443 52. B(C 50,C 48) 1.4037 0.000056 -0.0001 1.4036
12444 53. B(C 50,B 8) 1.6190 -0.000079 -0.0001 1.6190
12445 54. B(C 51,C 50) 1.4094 -0.000082 0.0002 1.4096
12446 55. B(H 52,C 51) 1.0886 -0.000022 -0.0000 1.0886
12447 56. B(C 53,C 51) 1.3955 -0.000029 0.0000 1.3955
12448 57. B(H 54,C 53) 1.0874 -0.000017 -0.0000 1.0874
12449 58. B(C 55,C 53) 1.3970 -0.000086 0.0001 1.3971
12450 59. B(C 55,C 47) 1.3951 -0.000008 0.0000 1.3951
12451 60. B(H 56,C 55) 1.0870 -0.000014 -0.0000 1.0870
12452 61. B(C 58,H 57) 1.0865 -0.000025 -0.0000 1.0865
12453 62. B(C 59,C 58) 1.3963 -0.000000 0.0000 1.3964
12454 63. B(H 60,C 59) 1.0868 -0.000018 -0.0000 1.0868
12455 64. B(C 61,C 59) 1.3963 0.000004 0.0000 1.3963
12456 65. B(H 62,C 61) 1.0865 -0.000025 -0.0000 1.0865
12457 66. B(C 63,C 61) 1.3938 -0.000052 0.0000 1.3939
12458 67. B(H 64,C 63) 1.0873 -0.000037 -0.0000 1.0873
12459 68. B(C 65,C 63) 1.4139 -0.000072 0.0001 1.4140
12460 69. B(C 65,B 8) 1.6250 0.000025 -0.0002 1.6248
12461 70. B(C 65,Mn 0) 2.5965 0.000015 -0.0007 2.5958
12462 71. B(C 66,C 65) 1.4139 -0.000073 0.0001 1.4141
12463 72. B(C 66,C 58) 1.3938 -0.000058 0.0000 1.3939
12464 73. B(H 67,C 66) 1.0873 -0.000042 -0.0000 1.0873
12465 74. B(C 68,Mn 0) 1.7609 -0.000101 0.0002 1.7611
12466 75. B(O 69,C 68) 1.1677 0.000029 -0.0000 1.1677
12467 76. A(C 3,Mn 0,C 42) 170.11 0.000070 0.00 170.11
12468 77. A(C 15,Mn 0,C 65) 79.78 0.000067 -0.00 79.78
12469 78. A(C 3,Mn 0,C 68) 103.76 -0.000085 0.01 103.78
12470 79. A(C 42,Mn 0,C 43) 92.41 0.000003 0.01 92.42
12471 80. A(C 43,Mn 0,C 68) 86.04 0.000037 -0.04 86.01
12472 81. A(C 3,Mn 0,C 15) 86.61 0.000054 -0.03 86.58
12473 82. A(C 15,Mn 0,C 42) 89.71 -0.000019 0.01 89.72
12474 83. A(C 42,Mn 0,C 68) 86.03 0.000015 -0.02 86.01
12475 84. A(C 3,Mn 0,C 65) 79.77 0.000064 -0.01 79.77
12476 85. A(C 42,Mn 0,C 65) 90.55 0.000004 0.02 90.56
12477 86. A(C 3,Mn 0,C 43) 89.71 -0.000017 0.01 89.72
12478 87. A(C 43,Mn 0,C 65) 90.54 -0.000003 0.00 90.54
12479 88. A(C 15,Mn 0,C 43) 170.11 0.000067 -0.01 170.11
12480 89. A(C 15,Mn 0,C 68) 103.75 -0.000103 0.04 103.78
12481 90. A(C 3,N 1,C 4) 109.92 -0.000051 0.01 109.92
12482 91. A(C 3,N 1,C 9) 131.98 0.000139 -0.04 131.94
12483 92. A(C 4,N 1,C 9) 118.06 -0.000088 0.03 118.10
12484 93. A(C 3,N 2,B 8) 120.15 -0.000066 -0.00 120.15
12485 94. A(C 6,N 2,B 8) 128.53 0.000033 0.01 128.54
12486 95. A(C 3,N 2,C 6) 111.23 0.000033 -0.00 111.23
12487 96. A(N 1,C 3,N 2) 104.65 -0.000040 0.01 104.65
12488 97. A(Mn 0,C 3,N 1) 144.36 0.000004 0.02 144.38
12489 98. A(Mn 0,C 3,N 2) 110.04 0.000035 -0.00 110.04
12490 99. A(N 1,C 4,C 6) 107.22 0.000051 -0.01 107.21
12491 100. A(H 5,C 4,C 6) 130.42 -0.000051 0.01 130.43
12492 101. A(N 1,C 4,H 5) 122.36 0.000000 -0.00 122.36
12493 102. A(N 2,C 6,C 4) 106.98 0.000006 -0.00 106.98
12494 103. A(N 2,C 6,H 7) 122.48 -0.000062 0.02 122.49
12495 104. A(C 4,C 6,H 7) 130.54 0.000056 -0.01 130.53
12496 105. A(C 50,B 8,C 65) 112.67 -0.000011 0.00 112.67
12497 106. A(N 14,B 8,C 50) 111.15 0.000015 0.00 111.15
12498 107. A(N 2,B 8,C 65) 107.69 0.000019 0.00 107.70
12499 108. A(N 14,B 8,C 65) 107.70 0.000011 0.01 107.70
12500 109. A(N 2,B 8,N 14) 106.18 -0.000041 -0.02 106.16
12501 110. A(N 2,B 8,C 50) 111.15 0.000005 0.00 111.16
12502 111. A(N 1,C 9,C 10) 111.70 -0.000003 -0.01 111.69
12503 112. A(C 11,C 9,C 12) 110.84 0.000002 0.00 110.84
12504 113. A(N 1,C 9,C 12) 107.71 0.000027 -0.01 107.70
12505 114. A(N 1,C 9,C 11) 108.18 -0.000002 -0.00 108.17
12506 115. A(C 10,C 9,C 12) 109.89 -0.000021 0.01 109.90
12507 116. A(C 10,C 9,C 11) 108.52 -0.000002 0.01 108.54
12508 117. A(H 36,C 10,H 37) 108.17 -0.000008 -0.02 108.15
12509 118. A(H 37,C 10,H 38) 107.80 -0.000020 -0.02 107.78
12510 119. A(C 9,C 10,H 38) 111.66 0.000016 0.02 111.68
12511 120. A(C 9,C 10,H 37) 108.27 0.000022 0.01 108.28
12512 121. A(C 9,C 10,H 36) 111.20 -0.000011 0.03 111.22
12513 122. A(H 36,C 10,H 38) 109.61 0.000001 -0.02 109.60
12514 123. A(H 39,C 11,H 40) 108.62 -0.000009 -0.02 108.60
12515 124. A(H 40,C 11,H 41) 107.70 0.000000 -0.02 107.68
12516 125. A(H 39,C 11,H 41) 108.48 0.000001 -0.02 108.46
12517 126. A(C 9,C 11,H 41) 108.96 -0.000019 0.02 108.98
12518 127. A(C 9,C 11,H 40) 112.47 0.000025 0.01 112.48
12519 128. A(C 9,C 11,H 39) 110.50 0.000001 0.03 110.53
12520 129. A(C 9,C 12,H 33) 109.64 0.000000 0.01 109.64
12521 130. A(H 33,C 12,H 35) 108.50 -0.000001 -0.02 108.48
12522 131. A(H 34,C 12,H 35) 108.48 -0.000003 -0.02 108.46
12523 132. A(C 9,C 12,H 35) 110.49 -0.000004 0.03 110.51
12524 133. A(H 33,C 12,H 34) 108.17 -0.000005 -0.02 108.15
12525 134. A(C 9,C 12,H 34) 111.49 0.000013 0.02 111.51
12526 135. A(C 15,N 13,C 16) 109.92 -0.000045 0.01 109.93
12527 136. A(C 16,N 13,C 20) 118.08 0.000080 0.01 118.08
12528 137. A(C 15,N 13,C 20) 131.97 -0.000034 -0.02 131.95
12529 138. A(C 15,N 14,C 18) 111.23 -0.000014 0.00 111.23
12530 139. A(B 8,N 14,C 18) 128.53 0.000093 -0.01 128.53
12531 140. A(B 8,N 14,C 15) 120.15 -0.000080 0.01 120.16
12532 141. A(N 13,C 15,N 14) 104.65 0.000029 -0.00 104.65
12533 142. A(Mn 0,C 15,N 13) 144.36 -0.000101 0.03 144.39
12534 143. A(Mn 0,C 15,N 14) 110.04 0.000070 -0.02 110.03
12535 144. A(N 13,C 16,H 17) 122.36 0.000012 -0.00 122.36
12536 145. A(H 17,C 16,C 18) 130.42 -0.000036 0.01 130.43
12537 146. A(N 13,C 16,C 18) 107.22 0.000024 -0.01 107.21
12538 147. A(C 16,C 18,H 19) 130.55 0.000057 -0.02 130.53
12539 148. A(N 14,C 18,H 19) 122.47 -0.000063 0.02 122.49
12540 149. A(N 14,C 18,C 16) 106.98 0.000006 -0.00 106.98
12541 150. A(C 22,C 20,C 23) 110.84 -0.000008 -0.00 110.84
12542 151. A(C 21,C 20,C 23) 109.90 0.000001 0.00 109.90
12543 152. A(N 13,C 20,C 23) 107.71 0.000029 -0.01 107.70
12544 153. A(C 21,C 20,C 22) 108.52 -0.000003 0.01 108.54
12545 154. A(N 13,C 20,C 22) 108.18 0.000020 -0.01 108.17
12546 155. A(N 13,C 20,C 21) 111.70 -0.000040 0.01 111.70
12547 156. A(H 31,C 21,H 32) 107.80 -0.000025 -0.02 107.78
12548 157. A(H 30,C 21,H 32) 108.16 -0.000012 -0.02 108.14
12549 158. A(C 20,C 21,H 32) 108.27 0.000016 0.01 108.28
12550 159. A(H 30,C 21,H 31) 109.61 -0.000020 -0.01 109.60
12551 160. A(C 20,C 21,H 31) 111.66 0.000052 0.01 111.68
12552 161. A(C 20,C 21,H 30) 111.20 -0.000013 0.03 111.22
12553 162. A(H 28,C 22,H 29) 107.70 0.000000 -0.02 107.68
12554 163. A(H 27,C 22,H 29) 108.62 -0.000007 -0.02 108.60
12555 164. A(C 20,C 22,H 29) 112.47 0.000021 0.02 112.48
12556 165. A(H 27,C 22,H 28) 108.48 0.000001 -0.02 108.46
12557 166. A(C 20,C 22,H 28) 108.96 -0.000015 0.02 108.98
12558 167. A(C 20,C 22,H 27) 110.50 -0.000001 0.03 110.53
12559 168. A(H 25,C 23,H 26) 108.48 -0.000005 -0.02 108.46
12560 169. A(H 24,C 23,H 26) 108.17 -0.000007 -0.02 108.15
12561 170. A(C 20,C 23,H 26) 111.49 0.000022 0.02 111.51
12562 171. A(H 24,C 23,H 25) 108.50 0.000001 -0.02 108.48
12563 172. A(C 20,C 23,H 25) 110.49 -0.000006 0.03 110.51
12564 173. A(C 20,C 23,H 24) 109.63 -0.000006 0.01 109.64
12565 174. L(Mn 0,C 42,O 44,C 65, 2) 178.25 0.000324 -0.06 178.19
12566 175. L(Mn 0,C 42,O 44,C 65, 1) 184.26 -0.000064 0.03 184.29
12567 176. L(Mn 0,C 43,O 45,C 65, 2) 181.74 -0.000336 0.06 181.80
12568 177. L(Mn 0,C 43,O 45,C 65, 1) 184.26 -0.000050 0.03 184.29
12569 178. A(C 48,C 47,C 55) 120.08 -0.000001 0.00 120.08
12570 179. A(H 46,C 47,C 55) 120.02 -0.000021 0.00 120.03
12571 180. A(H 46,C 47,C 48) 119.90 0.000022 -0.01 119.90
12572 181. A(H 49,C 48,C 50) 119.30 0.000001 0.00 119.30
12573 182. A(C 47,C 48,C 50) 121.99 0.000012 0.00 122.00
12574 183. A(C 47,C 48,H 49) 118.71 -0.000013 -0.00 118.71
12575 184. A(C 48,C 50,C 51) 116.64 -0.000053 -0.00 116.64
12576 185. A(B 8,C 50,C 51) 121.17 -0.000082 -0.00 121.16
12577 186. A(B 8,C 50,C 48) 122.19 0.000135 0.00 122.20
12578 187. A(H 52,C 51,C 53) 118.51 -0.000056 0.02 118.52
12579 188. A(C 50,C 51,C 53) 122.00 0.000048 0.00 122.00
12580 189. A(C 50,C 51,H 52) 119.49 0.000008 -0.02 119.47
12581 190. A(H 54,C 53,C 55) 120.05 -0.000003 0.01 120.06
12582 191. A(C 51,C 53,C 55) 119.99 -0.000007 -0.01 119.98
12583 192. A(C 51,C 53,H 54) 119.96 0.000010 -0.00 119.96
12584 193. A(C 53,C 55,H 56) 120.30 -0.000015 0.00 120.31
12585 194. A(C 47,C 55,H 56) 120.40 0.000013 -0.00 120.39
12586 195. A(C 47,C 55,C 53) 119.30 0.000001 -0.00 119.30
12587 196. A(H 57,C 58,C 59) 120.09 0.000016 -0.00 120.09
12588 197. A(C 59,C 58,C 66) 119.81 -0.000026 0.00 119.81
12589 198. A(H 57,C 58,C 66) 120.10 0.000010 0.00 120.10
12590 199. A(H 60,C 59,C 61) 120.03 0.000003 -0.00 120.03
12591 200. A(C 58,C 59,C 61) 119.94 -0.000005 0.00 119.94
12592 201. A(C 58,C 59,H 60) 120.03 0.000002 -0.00 120.03
12593 202. A(H 62,C 61,C 63) 120.09 0.000009 0.00 120.10
12594 203. A(C 59,C 61,C 63) 119.80 -0.000027 0.00 119.81
12595 204. A(C 59,C 61,H 62) 120.10 0.000018 -0.00 120.09
12596 205. A(H 64,C 63,C 65) 118.92 -0.000016 -0.00 118.91
12597 206. A(C 61,C 63,C 65) 121.89 0.000039 -0.00 121.89
12598 207. A(C 61,C 63,H 64) 119.19 -0.000023 0.01 119.19
12599 208. A(Mn 0,C 65,B 8) 85.21 -0.000077 0.04 85.25
12600 209. A(C 63,C 65,C 66) 116.67 -0.000023 -0.00 116.67
12601 210. A(B 8,C 65,C 66) 121.04 0.000020 0.00 121.05
12602 211. A(Mn 0,C 65,C 66) 98.08 0.000055 -0.03 98.05
12603 212. A(B 8,C 65,C 63) 121.06 0.000000 0.00 121.06
12604 213. A(Mn 0,C 65,C 63) 98.05 0.000038 -0.03 98.02
12605 214. A(C 65,C 66,H 67) 118.91 -0.000018 -0.00 118.90
12606 215. A(C 58,C 66,H 67) 119.20 -0.000023 0.01 119.21
12607 216. A(C 58,C 66,C 65) 121.88 0.000042 -0.00 121.88
12608 217. A(Mn 0,C 68,O 69) 171.69 0.000423 -0.11 171.58
12609 218. D(Mn 0,C 3,N 2,C 6) -170.61 -0.000022 -0.03 -170.64
12610 219. D(N 2,C 3,Mn 0,C 42) 11.78 0.000016 -0.17 11.61
12611 220. D(N 1,C 3,N 2,B 8) 177.83 -0.000018 0.09 177.92
12612 221. D(N 1,C 3,N 2,C 6) 1.07 -0.000023 0.05 1.12
12613 222. D(Mn 0,C 3,N 1,C 9) -12.04 0.000036 0.08 -11.97
12614 223. D(N 2,C 3,N 1,C 9) -178.55 0.000036 -0.04 -178.59
12615 224. D(N 1,C 3,Mn 0,C 68) 34.01 0.000060 -0.18 33.83
12616 225. D(N 2,C 3,Mn 0,C 65) 23.65 0.000018 -0.02 23.63
12617 226. D(N 2,C 3,Mn 0,C 68) -159.90 0.000054 -0.05 -159.95
12618 227. D(Mn 0,C 3,N 1,C 4) 165.62 0.000050 0.03 165.65
12619 228. D(Mn 0,C 3,N 2,B 8) 6.15 -0.000017 0.01 6.16
12620 229. D(N 1,C 3,Mn 0,C 43) -51.84 0.000024 -0.14 -51.99
12621 230. D(N 2,C 3,Mn 0,C 15) -56.57 -0.000039 -0.02 -56.59
12622 231. D(N 2,C 3,Mn 0,C 43) 114.25 0.000018 -0.02 114.23
12623 232. D(N 1,C 3,Mn 0,C 15) 137.34 -0.000033 -0.15 137.19
12624 233. D(N 1,C 3,Mn 0,C 42) -154.32 0.000022 -0.29 -154.61
12625 234. D(N 1,C 3,Mn 0,C 65) -142.44 0.000024 -0.14 -142.59
12626 235. D(N 2,C 3,N 1,C 4) -0.88 0.000050 -0.09 -0.97
12627 236. D(C 6,C 4,N 1,C 9) 178.42 -0.000041 0.06 178.48
12628 237. D(H 5,C 4,N 1,C 9) -1.51 -0.000001 -0.01 -1.51
12629 238. D(C 6,C 4,N 1,C 3) 0.39 -0.000058 0.10 0.49
12630 239. D(H 5,C 4,N 1,C 3) -179.54 -0.000019 0.03 -179.51
12631 240. D(H 7,C 6,C 4,H 5) 0.66 -0.000007 0.00 0.66
12632 241. D(N 2,C 6,C 4,H 5) -179.81 -0.000001 0.01 -179.80
12633 242. D(N 2,C 6,C 4,N 1) 0.27 0.000042 -0.07 0.20
12634 243. D(C 4,C 6,N 2,C 3) -0.86 -0.000013 0.01 -0.85
12635 244. D(H 7,C 6,C 4,N 1) -179.26 0.000036 -0.07 -179.33
12636 245. D(H 7,C 6,N 2,C 3) 178.72 -0.000006 0.01 178.73
12637 246. D(H 7,C 6,N 2,B 8) 2.30 -0.000007 -0.02 2.27
12638 247. D(C 4,C 6,N 2,B 8) -177.28 -0.000014 -0.03 -177.31
12639 248. D(N 14,B 8,N 2,C 3) 59.96 -0.000022 0.02 59.99
12640 249. D(C 65,B 8,N 2,C 3) -55.18 -0.000024 0.03 -55.15
12641 250. D(C 65,B 8,N 2,C 6) 120.97 -0.000019 0.07 121.03
12642 251. D(C 50,B 8,N 2,C 6) -2.89 -0.000022 0.06 -2.83
12643 252. D(N 14,B 8,N 2,C 6) -123.90 -0.000018 0.07 -123.83
12644 253. D(C 50,B 8,N 2,C 3) -179.04 -0.000027 0.02 -179.02
12645 254. D(C 12,C 9,N 1,C 4) -66.48 -0.000007 -0.00 -66.48
12646 255. D(C 12,C 9,N 1,C 3) 111.04 0.000010 -0.05 110.98
12647 256. D(C 11,C 9,N 1,C 4) 53.38 0.000010 -0.01 53.38
12648 257. D(C 11,C 9,N 1,C 3) -129.10 0.000026 -0.06 -129.16
12649 258. D(C 10,C 9,N 1,C 4) 172.76 0.000004 -0.00 172.76
12650 259. D(C 10,C 9,N 1,C 3) -9.72 0.000020 -0.05 -9.78
12651 260. D(H 37,C 10,C 9,N 1) -176.21 0.000008 -0.02 -176.23
12652 261. D(H 38,C 10,C 9,C 12) -54.21 -0.000008 0.00 -54.21
12653 262. D(H 37,C 10,C 9,C 11) -57.04 0.000002 -0.02 -57.06
12654 263. D(H 37,C 10,C 9,C 12) 64.31 -0.000010 -0.01 64.30
12655 264. D(H 38,C 10,C 9,C 11) -175.56 0.000003 -0.01 -175.57
12656 265. D(H 36,C 10,C 9,C 11) 61.67 -0.000000 -0.03 61.64
12657 266. D(H 36,C 10,C 9,N 1) -57.51 0.000006 -0.03 -57.53
12658 267. D(H 36,C 10,C 9,C 12) -176.99 -0.000012 -0.01 -177.00
12659 268. D(H 38,C 10,C 9,N 1) 65.27 0.000010 -0.01 65.26
12660 269. D(H 41,C 11,C 9,C 12) -65.00 0.000015 -0.01 -65.01
12661 270. D(H 41,C 11,C 9,N 1) 177.13 -0.000018 -0.00 177.13
12662 271. D(H 40,C 11,C 9,C 12) 54.33 0.000018 -0.02 54.32
12663 272. D(H 40,C 11,C 9,C 10) 175.10 -0.000008 -0.00 175.10
12664 273. D(H 40,C 11,C 9,N 1) -63.54 -0.000015 -0.01 -63.54
12665 274. D(H 39,C 11,C 9,C 10) -63.33 -0.000002 0.00 -63.32
12666 275. D(H 41,C 11,C 9,C 10) 55.76 -0.000011 0.01 55.77
12667 276. D(H 39,C 11,C 9,C 12) 175.91 0.000025 -0.01 175.89
12668 277. D(H 39,C 11,C 9,N 1) 58.03 -0.000008 -0.00 58.03
12669 278. D(H 33,C 12,C 9,C 11) 62.05 -0.000008 0.01 62.06
12670 279. D(H 33,C 12,C 9,C 10) -57.90 0.000007 -0.01 -57.91
12671 280. D(H 33,C 12,C 9,N 1) -179.79 0.000006 0.01 -179.79
12672 281. D(H 35,C 12,C 9,N 1) -60.26 0.000003 0.00 -60.26
12673 282. D(H 35,C 12,C 9,C 10) 61.63 0.000003 -0.01 61.62
12674 283. D(H 35,C 12,C 9,C 11) -178.42 -0.000012 0.01 -178.41
12675 284. D(H 34,C 12,C 9,C 11) -57.71 -0.000010 0.02 -57.69
12676 285. D(H 34,C 12,C 9,C 10) -177.66 0.000005 -0.00 -177.66
12677 286. D(H 34,C 12,C 9,N 1) 60.45 0.000004 0.01 60.46
12678 287. D(C 18,N 14,B 8,C 65) -120.97 0.000039 -0.11 -121.08
12679 288. D(C 18,N 14,B 8,C 50) 2.89 0.000043 -0.10 2.79
12680 289. D(C 18,N 14,B 8,N 2) 123.89 0.000032 -0.10 123.79
12681 290. D(C 15,N 14,B 8,C 65) 55.19 0.000027 -0.04 55.15
12682 291. D(C 15,N 14,B 8,C 50) 179.05 0.000031 -0.04 179.02
12683 292. D(C 15,N 14,B 8,N 2) -59.94 0.000020 -0.04 -59.98
12684 293. D(N 13,C 15,N 14,C 18) -1.10 0.000010 0.03 -1.07
12685 294. D(N 13,C 15,N 14,B 8) -177.88 0.000016 -0.03 -177.91
12686 295. D(Mn 0,C 15,N 14,B 8) -6.18 -0.000003 0.01 -6.17
12687 296. D(N 14,C 15,N 13,C 20) 178.59 -0.000006 -0.04 178.55
12688 297. D(N 14,C 15,N 13,C 16) 0.92 -0.000029 0.00 0.92
12689 298. D(Mn 0,C 15,N 13,C 16) -165.63 -0.000038 -0.04 -165.67
12690 299. D(N 14,C 15,Mn 0,C 68) 159.93 -0.000021 0.01 159.94
12691 300. D(N 14,C 15,Mn 0,C 65) -23.63 -0.000000 0.01 -23.62
12692 301. D(N 14,C 15,Mn 0,C 43) -11.75 -0.000016 0.12 -11.63
12693 302. D(N 14,C 15,Mn 0,C 42) -114.23 -0.000008 -0.01 -114.24
12694 303. D(Mn 0,C 15,N 13,C 20) 12.04 -0.000016 -0.09 11.95
12695 304. D(N 14,C 15,Mn 0,C 3) 56.58 0.000053 0.00 56.59
12696 305. D(N 13,C 15,Mn 0,C 68) -33.94 -0.000016 0.06 -33.88
12697 306. D(N 13,C 15,Mn 0,C 65) 142.51 0.000005 0.06 142.56
12698 307. D(Mn 0,C 15,N 14,C 18) 170.60 -0.000008 0.06 170.67
12699 308. D(N 13,C 15,Mn 0,C 43) 154.39 -0.000011 0.17 154.56
12700 309. D(N 13,C 15,Mn 0,C 42) 51.90 -0.000003 0.04 51.94
12701 310. D(N 13,C 15,Mn 0,C 3) -137.28 0.000059 0.05 -137.23
12702 311. D(H 17,C 16,N 13,C 20) 1.50 -0.000003 0.03 1.52
12703 312. D(C 18,C 16,N 13,C 20) -178.45 0.000020 0.00 -178.45
12704 313. D(C 18,C 16,N 13,C 15) -0.42 0.000036 -0.03 -0.45
12705 314. D(H 17,C 16,N 13,C 15) 179.53 0.000013 -0.01 179.52
12706 315. D(H 19,C 18,C 16,H 17) -0.67 -0.000002 0.01 -0.66
12707 316. D(H 19,C 18,C 16,N 13) 179.27 -0.000028 0.04 179.31
12708 317. D(H 19,C 18,N 14,B 8) -2.26 -0.000004 0.02 -2.24
12709 318. D(H 19,C 18,N 14,C 15) -178.71 0.000010 -0.04 -178.75
12710 319. D(N 14,C 18,C 16,N 13) -0.26 -0.000029 0.05 -0.22
12711 320. D(N 14,C 18,C 16,H 17) 179.79 -0.000002 0.02 179.81
12712 321. D(C 16,C 18,N 14,C 15) 0.87 0.000011 -0.05 0.83
12713 322. D(C 16,C 18,N 14,B 8) 177.32 -0.000003 0.01 177.33
12714 323. D(C 23,C 20,N 13,C 16) 66.48 0.000023 -0.07 66.41
12715 324. D(C 23,C 20,N 13,C 15) -111.03 0.000002 -0.03 -111.06
12716 325. D(C 22,C 20,N 13,C 16) -53.38 0.000004 -0.06 -53.44
12717 326. D(C 22,C 20,N 13,C 15) 129.11 -0.000017 -0.01 129.09
12718 327. D(C 21,C 20,N 13,C 16) -172.75 0.000019 -0.07 -172.83
12719 328. D(C 21,C 20,N 13,C 15) 9.73 -0.000002 -0.03 9.70
12720 329. D(H 32,C 21,C 20,C 23) -64.30 0.000006 -0.01 -64.31
12721 330. D(H 32,C 21,C 20,N 13) 176.22 -0.000006 -0.01 176.21
12722 331. D(H 31,C 21,C 20,C 23) 54.23 0.000017 -0.03 54.20
12723 332. D(H 31,C 21,C 20,C 22) 175.58 0.000006 -0.02 175.55
12724 333. D(H 31,C 21,C 20,N 13) -65.25 0.000004 -0.02 -65.28
12725 334. D(H 30,C 21,C 20,C 23) 177.01 0.000018 -0.01 176.99
12726 335. D(H 32,C 21,C 20,C 22) 57.05 -0.000004 -0.01 57.04
12727 336. D(H 30,C 21,C 20,C 22) -61.64 0.000008 -0.01 -61.65
12728 337. D(H 30,C 21,C 20,N 13) 57.53 0.000006 -0.01 57.52
12729 338. D(H 28,C 22,C 20,C 23) 64.98 -0.000012 0.02 65.00
12730 339. D(H 28,C 22,C 20,C 21) -55.79 -0.000007 0.01 -55.78
12731 340. D(H 28,C 22,C 20,N 13) -177.14 0.000031 -0.00 -177.15
12732 341. D(H 27,C 22,C 20,C 23) -175.92 -0.000021 0.02 -175.91
12733 342. D(H 27,C 22,C 20,C 21) 63.31 -0.000016 0.01 63.32
12734 343. D(H 29,C 22,C 20,N 13) 63.52 0.000028 0.00 63.52
12735 344. D(H 27,C 22,C 20,N 13) -58.05 0.000022 -0.00 -58.05
12736 345. D(H 29,C 22,C 20,C 23) -54.36 -0.000016 0.02 -54.33
12737 346. D(H 29,C 22,C 20,C 21) -175.12 -0.000011 0.01 -175.11
12738 347. D(H 26,C 23,C 20,C 22) 57.69 0.000013 -0.01 57.68
12739 348. D(H 26,C 23,C 20,C 21) 177.64 0.000006 0.00 177.64
12740 349. D(H 26,C 23,C 20,N 13) -60.47 -0.000024 0.00 -60.46
12741 350. D(H 25,C 23,C 20,C 22) 178.40 0.000018 -0.00 178.40
12742 351. D(H 25,C 23,C 20,C 21) -61.64 0.000010 0.01 -61.63
12743 352. D(H 25,C 23,C 20,N 13) 60.24 -0.000020 0.01 60.26
12744 353. D(H 24,C 23,C 20,C 22) -62.06 0.000011 -0.01 -62.07
12745 354. D(H 24,C 23,C 20,C 21) 57.89 0.000004 0.01 57.90
12746 355. D(H 24,C 23,C 20,N 13) 179.78 -0.000026 0.01 179.79
12747 356. D(C 50,C 48,C 47,C 55) 0.00 -0.000000 0.00 0.00
12748 357. D(C 50,C 48,C 47,H 46) 179.99 -0.000005 0.01 180.00
12749 358. D(H 49,C 48,C 47,C 55) -179.99 0.000003 -0.01 -180.00
12750 359. D(H 49,C 48,C 47,H 46) -0.01 -0.000002 0.00 -0.00
12751 360. D(C 51,C 50,C 48,H 49) 180.00 -0.000003 0.01 180.00
12752 361. D(B 8,C 50,C 48,H 49) 0.01 0.000001 -0.00 0.01
12753 362. D(B 8,C 50,C 48,C 47) -179.98 0.000005 -0.01 -179.99
12754 363. D(C 51,C 50,B 8,C 65) -179.96 0.000002 -0.02 -179.98
12755 364. D(C 51,C 50,B 8,N 14) 59.06 -0.000016 -0.03 59.02
12756 365. D(C 51,C 50,B 8,N 2) -58.98 0.000023 -0.01 -58.99
12757 366. D(C 48,C 50,B 8,C 65) 0.03 -0.000002 -0.01 0.02
12758 367. D(C 51,C 50,C 48,C 47) 0.00 0.000001 0.00 0.01
12759 368. D(C 48,C 50,B 8,N 14) -120.96 -0.000020 -0.02 -120.98
12760 369. D(C 48,C 50,B 8,N 2) 121.01 0.000019 0.00 121.01
12761 370. D(C 53,C 51,C 50,C 48) -0.01 -0.000001 -0.00 -0.01
12762 371. D(C 53,C 51,C 50,B 8) 179.98 -0.000005 0.01 179.99
12763 372. D(H 52,C 51,C 50,C 48) -179.98 0.000003 -0.01 -179.99
12764 373. D(H 52,C 51,C 50,B 8) 0.00 -0.000001 0.00 0.01
12765 374. D(C 55,C 53,C 51,H 52) 179.98 -0.000002 0.01 179.99
12766 375. D(C 55,C 53,C 51,C 50) 0.01 0.000002 -0.00 0.01
12767 376. D(H 54,C 53,C 51,H 52) -0.02 -0.000002 0.00 -0.01
12768 377. D(H 54,C 53,C 51,C 50) -179.99 0.000002 -0.00 -179.99
12769 378. D(H 56,C 55,C 53,H 54) 0.00 0.000001 -0.00 -0.00
12770 379. D(H 56,C 55,C 53,C 51) -180.00 0.000001 -0.00 -180.00
12771 380. D(C 47,C 55,C 53,H 54) 180.00 -0.000001 0.00 180.00
12772 381. D(C 47,C 55,C 53,C 51) -0.00 -0.000001 0.00 -0.00
12773 382. D(H 56,C 55,C 47,C 48) 179.99 -0.000002 0.00 180.00
12774 383. D(H 56,C 55,C 47,H 46) 0.01 0.000003 -0.01 0.00
12775 384. D(C 53,C 55,C 47,C 48) -0.00 0.000000 -0.00 -0.00
12776 385. D(C 53,C 55,C 47,H 46) -179.99 0.000005 -0.01 -180.00
12777 386. D(C 61,C 59,C 58,C 66) -0.05 -0.000000 0.01 -0.04
12778 387. D(C 61,C 59,C 58,H 57) 179.37 0.000007 -0.00 179.37
12779 388. D(H 60,C 59,C 58,C 66) -179.81 -0.000002 0.01 -179.80
12780 389. D(H 60,C 59,C 58,H 57) -0.39 0.000005 0.00 -0.38
12781 390. D(C 63,C 61,C 59,H 60) 179.81 0.000004 -0.01 179.80
12782 391. D(C 63,C 61,C 59,C 58) 0.05 0.000002 -0.01 0.04
12783 392. D(H 62,C 61,C 59,H 60) 0.39 -0.000006 -0.00 0.39
12784 393. D(H 62,C 61,C 59,C 58) -179.37 -0.000009 0.00 -179.37
12785 394. D(C 65,C 63,C 61,H 62) 179.73 -0.000010 0.01 179.74
12786 395. D(C 65,C 63,C 61,C 59) 0.31 -0.000020 0.03 0.33
12787 396. D(H 64,C 63,C 61,H 62) -1.18 0.000024 -0.05 -1.23
12788 397. D(H 64,C 63,C 61,C 59) 179.40 0.000014 -0.04 179.36
12789 398. D(C 66,C 65,C 63,C 61) -0.63 0.000036 -0.04 -0.67
12790 399. D(B 8,C 65,C 63,H 64) -12.25 -0.000009 0.05 -12.20
12791 400. D(B 8,C 65,C 63,C 61) 166.84 0.000026 -0.01 166.83
12792 401. D(Mn 0,C 65,C 63,C 61) -103.92 -0.000042 0.02 -103.90
12793 402. D(C 66,C 65,B 8,C 50) 83.44 -0.000010 0.02 83.46
12794 403. D(C 66,C 65,B 8,N 14) -153.62 0.000009 0.03 -153.59
12795 404. D(C 63,C 65,B 8,C 50) -83.48 0.000006 -0.01 -83.49
12796 405. D(C 63,C 65,B 8,N 14) 39.46 0.000025 0.00 39.46
12797 406. D(C 63,C 65,B 8,N 2) 153.58 -0.000007 -0.02 153.57
12798 407. D(Mn 0,C 65,B 8,C 50) -180.00 0.000007 0.00 -179.99
12799 408. D(Mn 0,C 65,B 8,N 14) -57.06 0.000027 0.01 -57.05
12800 409. D(Mn 0,C 65,B 8,N 2) 57.07 -0.000006 -0.01 57.06
12801 410. D(C 66,C 65,Mn 0,C 43) -13.08 0.000004 0.02 -13.07
12802 411. D(C 66,C 65,Mn 0,C 42) -105.50 0.000001 0.00 -105.50
12803 412. D(C 66,C 65,Mn 0,C 15) 164.89 0.000020 -0.01 164.88
12804 413. D(C 66,C 65,Mn 0,C 3) 76.53 -0.000013 0.03 76.55
12805 414. D(C 63,C 65,Mn 0,C 43) 105.47 0.000003 -0.00 105.47
12806 415. D(C 66,C 65,B 8,N 2) -39.49 -0.000023 0.01 -39.48
12807 416. D(C 63,C 65,Mn 0,C 42) 13.05 -0.000000 -0.02 13.04
12808 417. D(C 63,C 65,Mn 0,C 15) -76.56 0.000019 -0.02 -76.58
12809 418. D(C 63,C 65,Mn 0,C 3) -164.92 -0.000014 0.01 -164.91
12810 419. D(Mn 0,C 65,C 63,H 64) 76.99 -0.000076 0.08 77.07
12811 420. D(B 8,C 65,Mn 0,C 43) -133.80 -0.000006 0.01 -133.79
12812 421. D(B 8,C 65,Mn 0,C 42) 133.78 -0.000009 -0.01 133.78
12813 422. D(B 8,C 65,Mn 0,C 15) 44.17 0.000010 -0.01 44.16
12814 423. D(C 66,C 65,C 63,H 64) -179.72 0.000001 0.02 -179.70
12815 424. D(B 8,C 65,Mn 0,C 3) -44.19 -0.000023 0.02 -44.17
12816 425. D(H 67,C 66,C 65,C 63) 179.71 -0.000002 -0.02 179.69
12817 426. D(H 67,C 66,C 65,B 8) 12.24 0.000011 -0.05 12.19
12818 427. D(H 67,C 66,C 65,Mn 0) -77.02 0.000066 -0.07 -77.09
12819 428. D(C 58,C 66,C 65,C 63) 0.63 -0.000034 0.03 0.67
12820 429. D(C 58,C 66,C 65,B 8) -166.84 -0.000021 0.01 -166.83
12821 430. D(C 58,C 66,C 65,Mn 0) 103.90 0.000034 -0.02 103.88
12822 431. D(H 67,C 66,C 58,C 59) -179.39 -0.000015 0.03 -179.36
12823 432. D(H 67,C 66,C 58,H 57) 1.19 -0.000023 0.04 1.23
12824 433. D(C 65,C 66,C 58,C 59) -0.31 0.000017 -0.02 -0.33
12825 434. D(C 65,C 66,C 58,H 57) -179.73 0.000009 -0.01 -179.74
12826 435. D(O 69,C 68,C 65,C 66) -59.09 -0.000020 0.11 -58.98
12827 436. D(O 69,C 68,C 65,C 63) 59.01 -0.000021 0.10 59.10
12828 437. D(O 69,C 68,C 65,B 8) 179.96 -0.000031 0.10 180.07
12829 438. D(O 69,C 68,Mn 0,C 43) -46.36 0.000013 -0.00 -46.36
12830 439. D(O 69,C 68,Mn 0,C 42) 46.34 0.000012 0.02 46.35
12831 440. D(O 69,C 68,Mn 0,C 15) 135.07 0.000004 0.02 135.09
12832 441. D(O 69,C 68,Mn 0,C 3) -135.09 0.000016 -0.00 -135.10
12833 ----------------------------------------------------------------------------
12834
12835 *************************************************************
12836 * GEOMETRY OPTIMIZATION CYCLE 9 *
12837 *************************************************************
12838---------------------------------
12839CARTESIAN COORDINATES (ANGSTROEM)
12840---------------------------------
12841 Mn 1.169151 0.000015 0.753750
12842 N 0.674135 -2.642229 -1.205635
12843 N -0.932505 -1.252683 -0.760181
12844 C 0.405706 -1.445780 -0.577478
12845 C -0.498915 -3.171385 -1.740774
12846 H -0.519337 -4.109074 -2.269916
12847 C -1.497749 -2.300551 -1.456526
12848 H -2.550333 -2.343732 -1.683881
12849 B -1.638759 -0.000480 -0.138225
12850 C 1.940989 -3.437807 -1.352275
12851 C 3.153734 -2.654751 -0.878967
12852 C 2.126770 -3.773880 -2.841735
12853 C 1.787290 -4.718808 -0.517929
12854 N 0.673156 2.642274 -1.205825
12855 N -0.932805 1.251950 -0.760202
12856 C 0.405430 1.445576 -0.577681
12857 C -0.500059 3.170365 -1.741653
12858 H -0.520913 4.107876 -2.271099
12859 C -1.498498 2.299171 -1.457178
12860 H -2.551128 2.341669 -1.684589
12861 C 1.939234 3.439195 -1.352173
12862 C 3.152596 2.658437 -0.876839
12863 C 2.125858 3.773699 -2.841865
12864 C 1.783185 4.721030 -0.519542
12865 H 2.692240 5.325534 -0.600731
12866 H 1.622431 4.476195 0.535070
12867 H 0.939684 5.325326 -0.867531
12868 H 2.163855 2.857036 -3.439286
12869 H 3.070874 4.310485 -2.970442
12870 H 1.326737 4.410561 -3.230687
12871 H 3.253603 1.716495 -1.418989
12872 H 3.110090 2.461253 0.193543
12873 H 4.045765 3.260658 -1.070510
12874 H 2.696975 -5.322340 -0.599259
12875 H 0.944160 -5.324512 -0.864351
12876 H 1.627267 -4.472854 0.536531
12877 H 3.253062 -1.713423 -1.422511
12878 H 4.047568 -3.256033 -1.072442
12879 H 3.111777 -2.456005 0.191179
12880 H 2.162814 -2.857912 -3.440340
12881 H 1.328292 -4.412469 -3.229034
12882 H 3.072495 -4.309371 -2.970494
12883 C 1.524450 1.303996 1.951947
12884 C 1.524324 -1.303792 1.952230
12885 O 1.841559 2.120098 2.715851
12886 O 1.841302 -2.119857 2.716235
12887 H -6.289977 -0.000548 1.067228
12888 C -5.565186 -0.000672 0.256562
12889 C -4.197349 -0.000409 0.544877
12890 H -3.882888 -0.000052 1.586234
12891 C -3.224087 -0.000616 -0.466520
12892 C -3.693773 -0.000988 -1.795569
12893 H -2.978664 -0.001303 -2.616355
12894 C -5.056025 -0.001354 -2.098596
12895 H -5.381562 -0.001748 -3.136145
12896 C -6.000367 -0.001186 -1.068925
12897 H -7.062701 -0.001446 -1.298948
12898 H -1.325956 -2.151949 4.133970
12899 C -1.333096 -1.209809 3.592814
12900 C -1.336823 -0.000978 4.291765
12901 H -1.338890 -0.001132 5.378562
12902 C -1.332792 1.208037 3.593170
12903 H -1.325386 2.150053 4.134529
12904 C -1.325854 1.202807 2.199329
12905 H -1.333346 2.149974 1.665361
12906 C -1.329634 -0.000607 1.456887
12907 C -1.326153 -1.204275 2.198989
12908 H -1.333980 -2.151199 1.664589
12909 C 2.899452 -0.000339 0.425690
12910 O 4.066155 -0.000541 0.378604
12911
12912----------------------------
12913CARTESIAN COORDINATES (A.U.)
12914----------------------------
12915 NO LB ZA FRAG MASS X Y Z
12916 0 Mn 25.0000 0 54.940 2.209376 0.000028 1.424382
12917 1 N 7.0000 0 14.007 1.273930 -4.993089 -2.278320
12918 2 N 7.0000 0 14.007 -1.762180 -2.367227 -1.436535
12919 3 C 6.0000 0 12.011 0.766673 -2.732128 -1.091276
12920 4 C 6.0000 0 12.011 -0.942813 -5.993048 -3.289586
12921 5 H 1.0000 0 1.008 -0.981405 -7.765025 -4.289520
12922 6 C 6.0000 0 12.011 -2.830336 -4.347411 -2.752436
12923 7 H 1.0000 0 1.008 -4.819432 -4.429011 -3.182074
12924 8 B 5.0000 0 10.810 -3.096805 -0.000908 -0.261208
12925 9 C 6.0000 0 12.011 3.667937 -6.496514 -2.555429
12926 10 C 6.0000 0 12.011 5.959693 -5.016753 -1.661007
12927 11 C 6.0000 0 12.011 4.019013 -7.131599 -5.370101
12928 12 C 6.0000 0 12.011 3.377488 -8.917255 -0.978744
12929 13 N 7.0000 0 14.007 1.272081 4.993173 -2.278680
12930 14 N 7.0000 0 14.007 -1.762746 2.365842 -1.436573
12931 15 C 6.0000 0 12.011 0.766151 2.731742 -1.091659
12932 16 C 6.0000 0 12.011 -0.944974 5.991121 -3.291248
12933 17 H 1.0000 0 1.008 -0.984383 7.762761 -4.291756
12934 18 C 6.0000 0 12.011 -2.831751 4.344804 -2.753667
12935 19 H 1.0000 0 1.008 -4.820932 4.425113 -3.183412
12936 20 C 6.0000 0 12.011 3.664621 6.499137 -2.555236
12937 21 C 6.0000 0 12.011 5.957543 5.023717 -1.656985
12938 22 C 6.0000 0 12.011 4.017290 7.131259 -5.370347
12939 23 C 6.0000 0 12.011 3.369731 8.921454 -0.981792
12940 24 H 1.0000 0 1.008 5.087596 10.063801 -1.135217
12941 25 H 1.0000 0 1.008 3.065950 8.458783 1.011136
12942 26 H 1.0000 0 1.008 1.775746 10.063409 -1.639395
12943 27 H 1.0000 0 1.008 4.089093 5.399015 -6.499309
12944 28 H 1.0000 0 1.008 5.803110 8.145636 -5.613322
12945 29 H 1.0000 0 1.008 2.507170 8.334753 -6.105113
12946 30 H 1.0000 0 1.008 6.148419 3.243706 -2.681500
12947 31 H 1.0000 0 1.008 5.877218 4.651093 0.365744
12948 32 H 1.0000 0 1.008 7.645389 6.161750 -2.022970
12949 33 H 1.0000 0 1.008 5.096545 -10.057766 -1.132436
12950 34 H 1.0000 0 1.008 1.784204 -10.061870 -1.633387
12951 35 H 1.0000 0 1.008 3.075089 -8.452468 1.013896
12952 36 H 1.0000 0 1.008 6.147396 -3.237900 -2.688156
12953 37 H 1.0000 0 1.008 7.648795 -6.153010 -2.026622
12954 38 H 1.0000 0 1.008 5.880406 -4.641176 0.361276
12955 39 H 1.0000 0 1.008 4.087127 -5.400671 -6.501300
12956 40 H 1.0000 0 1.008 2.510107 -8.338359 -6.101990
12957 41 H 1.0000 0 1.008 5.806174 -8.143531 -5.613421
12958 42 C 6.0000 0 12.011 2.880792 2.464196 3.688645
12959 43 C 6.0000 0 12.011 2.880555 -2.463810 3.689181
12960 44 O 8.0000 0 15.999 3.480043 4.006405 5.132214
12961 45 O 8.0000 0 15.999 3.479556 -4.005949 5.132939
12962 46 H 1.0000 0 1.008 -11.886334 -0.001035 2.016769
12963 47 C 6.0000 0 12.011 -10.516678 -0.001269 0.484832
12964 48 C 6.0000 0 12.011 -7.931841 -0.000773 1.029668
12965 49 H 1.0000 0 1.008 -7.337595 -0.000098 2.997549
12966 50 C 6.0000 0 12.011 -6.092641 -0.001164 -0.881596
12967 51 C 6.0000 0 12.011 -6.980220 -0.001866 -3.393134
12968 52 H 1.0000 0 1.008 -5.628860 -0.002461 -4.944194
12969 53 C 6.0000 0 12.011 -9.554503 -0.002559 -3.965771
12970 54 H 1.0000 0 1.008 -10.169678 -0.003303 -5.926454
12971 55 C 6.0000 0 12.011 -11.339050 -0.002241 -2.019976
12972 56 H 1.0000 0 1.008 -13.346570 -0.002733 -2.454655
12973 57 H 1.0000 0 1.008 -2.505694 -4.066595 7.812071
12974 58 C 6.0000 0 12.011 -2.519187 -2.286208 6.789435
12975 59 C 6.0000 0 12.011 -2.526230 -0.001848 8.110260
12976 60 H 1.0000 0 1.008 -2.530136 -0.002138 10.164008
12977 61 C 6.0000 0 12.011 -2.518612 2.282859 6.790107
12978 62 H 1.0000 0 1.008 -2.504617 4.063011 7.813127
12979 63 C 6.0000 0 12.011 -2.505501 2.272976 4.156129
12980 64 H 1.0000 0 1.008 -2.519659 4.062861 3.147075
12981 65 C 6.0000 0 12.011 -2.512645 -0.001147 2.753117
12982 66 C 6.0000 0 12.011 -2.506066 -2.275749 4.155488
12983 67 H 1.0000 0 1.008 -2.520857 -4.065177 3.145617
12984 68 C 6.0000 0 12.011 5.479170 -0.000640 0.804437
12985 69 O 8.0000 0 15.999 7.683919 -0.001022 0.715457
12986
12987--------------------------------
12988INTERNAL COORDINATES (ANGSTROEM)
12989--------------------------------
12990 Mn 0 0 0 0.000000000000 0.00000000 0.00000000
12991 N 1 0 0 3.326512233602 0.00000000 0.00000000
12992 N 2 1 0 2.170382373782 58.71676406 0.00000000
12993 C 3 2 1 1.364359147489 37.88946195 5.73575877
12994 C 2 1 3 1.393709348168 130.76731909 351.56119951
12995 H 5 2 1 1.076879962244 122.35951606 187.43076350
12996 C 5 2 1 1.355292417710 107.20652766 7.42705687
12997 H 7 5 2 1.077723673730 130.52705668 180.66926786
12998 B 3 2 1 1.566408039225 157.98152708 0.92284553
12999 C 2 1 3 1.503119109599 110.63750773 179.98966145
13000 C 10 2 1 1.519192985818 111.69069629 345.53044540
13001 C 10 2 1 1.538164686364 108.17422285 226.14684570
13002 C 10 2 1 1.536463211749 107.69774316 106.29285457
13003 N 1 2 3 3.326782051996 105.17244993 296.03748065
13004 N 9 3 2 1.566462893026 106.15880388 63.40236901
13005 C 15 9 3 1.364433273823 120.15624980 300.01720590
13006 C 14 1 2 1.393709547876 130.76130687 72.35107906
13007 H 17 14 1 1.076882528517 122.35698688 172.59831517
13008 C 17 14 1 1.355280402445 107.21051864 352.62461235
13009 H 19 17 14 1.077752663803 130.53349062 179.30916737
13010 C 14 1 2 1.503148003075 110.66180412 243.93806686
13011 C 21 14 1 1.519135451370 111.70355773 14.39048447
13012 C 21 14 1 1.538150247468 108.16681651 133.77798907
13013 C 21 14 1 1.536465524263 107.69799442 253.62625854
13014 H 24 21 14 1.094713702027 109.64306466 179.78726364
13015 H 24 21 14 1.094528630797 110.51471076 60.25785726
13016 H 24 21 14 1.094423431941 111.50740479 299.53524319
13017 H 23 21 14 1.094818648605 110.52502918 301.94777091
13018 H 23 21 14 1.094405941411 108.97879951 182.85420017
13019 H 23 21 14 1.093329779464 112.48382738 63.52278233
13020 H 22 21 14 1.091504451150 111.22445687 57.51980239
13021 H 22 21 14 1.089222822171 111.67598189 294.72357233
13022 H 22 21 14 1.094500220090 108.27885036 176.21287687
13023 H 13 10 2 1.094711788199 109.64435102 180.21369533
13024 H 13 10 2 1.094419240726 111.50642603 60.46473527
13025 H 13 10 2 1.094525702130 110.51340062 299.74388826
13026 H 11 10 2 1.091515012096 111.22429712 302.46794113
13027 H 11 10 2 1.094491515575 108.28161467 183.77226355
13028 H 11 10 2 1.089253677861 111.67776499 65.25692715
13029 H 12 10 2 1.094816696873 110.52582585 58.03208070
13030 H 12 10 2 1.093327512276 112.48417501 296.45569343
13031 H 12 10 2 1.094406652987 108.97802575 177.12561366
13032 C 1 2 3 1.806178234160 173.44900666 130.34676738
13033 C 1 2 3 1.806215523457 81.18382753 117.65214809
13034 O 43 1 44 1.161950713177 175.47792244 71.45819036
13035 O 44 1 2 1.161954607560 175.48105591 107.04497936
13036 H 9 3 2 4.804888102532 122.41566940 211.06269478
13037 C 47 9 3 1.087428643220 33.67149811 288.75518679
13038 C 48 47 9 1.397892562163 119.89620192 0.00000000
13039 H 49 48 47 1.087801085286 118.70553596 0.00000000
13040 C 49 48 47 1.403625528606 121.99653189 179.99702258
13041 C 51 49 48 1.409601259356 116.63736032 0.00000000
13042 H 52 51 49 1.088609450356 119.47256961 180.00862051
13043 C 52 51 49 1.395548473414 122.00443585 0.00000000
13044 H 54 52 51 1.087419695385 119.96053316 180.00685295
13045 C 48 47 9 1.395098304585 120.02522055 179.99062352
13046 H 56 48 47 1.086951269395 120.39330697 0.00000000
13047 H 46 44 1 3.470233963252 91.49779110 156.49642717
13048 C 58 46 44 1.086521125576 78.14119321 342.47201206
13049 C 59 58 46 1.396358872691 120.09107085 249.10817903
13050 H 60 59 58 1.086798900978 120.02871123 359.61598630
13051 C 60 59 58 1.396340976771 119.94234219 179.37444887
13052 H 62 60 59 1.086516855552 120.09495659 180.62727779
13053 C 62 60 59 1.393867823518 119.80568112 0.03787355
13054 H 64 62 60 1.087337500625 119.19389529 179.36112377
13055 C 64 62 60 1.414015403842 121.88588495 0.33056138
13056 C 59 58 46 1.393853421073 120.09682579 68.51861899
13057 H 67 59 58 1.087341114985 119.20729061 1.23271604
13058 C 1 2 3 1.761125832360 92.08162648 203.27862187
13059 O 69 1 2 1.167652421082 171.57540473 232.62924817
13060
13061---------------------------
13062INTERNAL COORDINATES (A.U.)
13063---------------------------
13064 Mn 0 0 0 0.000000000000 0.00000000 0.00000000
13065 N 1 0 0 6.286197102647 0.00000000 0.00000000
13066 N 2 1 0 4.101428292338 58.71676406 0.00000000
13067 C 3 2 1 2.578265137065 37.88946195 5.73575877
13068 C 2 1 3 2.633728978323 130.76731909 351.56119951
13069 H 5 2 1 2.035008207748 122.35951606 187.43076350
13070 C 5 2 1 2.561131500852 107.20652766 7.42705687
13071 H 7 5 2 2.036602591392 130.52705668 180.66926786
13072 B 3 2 1 2.960082208108 157.98152708 0.92284553
13073 C 2 1 3 2.840483463805 110.63750773 179.98966145
13074 C 10 2 1 2.870858687770 111.69069629 345.53044540
13075 C 10 2 1 2.906710006096 108.17422285 226.14684570
13076 C 10 2 1 2.903494685051 107.69774316 106.29285457
13077 N 1 2 3 6.286706985517 105.17244993 296.03748065
13078 N 9 3 2 2.960185866769 106.15880388 63.40236901
13079 C 15 9 3 2.578405215536 120.15624980 300.01720590
13080 C 14 1 2 2.633729355716 130.76130687 72.35107906
13081 H 17 14 1 2.035013057302 122.35698688 172.59831517
13082 C 17 14 1 2.561108795291 107.21051864 352.62461235
13083 H 19 17 14 2.036657374691 130.53349062 179.30916737
13084 C 14 1 2 2.840538064563 110.66180412 243.93806686
13085 C 21 14 1 2.870749963420 111.70355773 14.39048447
13086 C 21 14 1 2.906682720538 108.16681651 133.77798907
13087 C 21 14 1 2.903499055068 107.69799442 253.62625854
13088 H 24 21 14 2.068709091881 109.64306466 179.78726364
13089 H 24 21 14 2.068359357942 110.51471076 60.25785726
13090 H 24 21 14 2.068160560915 111.50740479 299.53524319
13091 H 23 21 14 2.068907412173 110.52502918 301.94777091
13092 H 23 21 14 2.068127508603 108.97879951 182.85420017
13093 H 23 21 14 2.066093857247 112.48382738 63.52278233
13094 H 22 21 14 2.062644486630 111.22445687 57.51980239
13095 H 22 21 14 2.058332832720 111.67598189 294.72357233
13096 H 22 21 14 2.068305669486 108.27885036 176.21287687
13097 H 13 10 2 2.068705475272 109.64435102 180.21369533
13098 H 13 10 2 2.068152640666 111.50642603 60.46473527
13099 H 13 10 2 2.068353823563 110.51340062 299.74388826
13100 H 11 10 2 2.062664443925 111.22429712 302.46794113
13101 H 11 10 2 2.068289220337 108.28161467 183.77226355
13102 H 11 10 2 2.058391141524 111.67776499 65.25692715
13103 H 12 10 2 2.068903723934 110.52582585 58.03208070
13104 H 12 10 2 2.066089572883 112.48417501 296.45569343
13105 H 12 10 2 2.068128853287 108.97802575 177.12561366
13106 C 1 2 3 3.413182211612 173.44900666 130.34676738
13107 C 1 2 3 3.413252678170 81.18382753 117.65214809
13108 O 43 1 44 2.195768629020 175.47792244 71.45819036
13109 O 44 1 2 2.195775988336 175.48105591 107.04497936
13110 H 9 3 2 9.079922617922 122.41566940 211.06269478
13111 C 47 9 3 2.054942325868 33.67149811 288.75518679
13112 C 48 47 9 2.641634107134 119.89620192 0.00000000
13113 H 49 48 47 2.055646139372 118.70553596 0.00000000
13114 C 49 48 47 2.652467843647 121.99653189 179.99702258
13115 C 51 49 48 2.663760338212 116.63736032 0.00000000
13116 H 52 51 49 2.057173727972 119.47256961 180.00862051
13117 C 52 51 49 2.637204421363 122.00443585 0.00000000
13118 H 54 52 51 2.054925416910 119.96053316 180.00685295
13119 C 48 47 9 2.636353725564 120.02522055 179.99062352
13120 H 56 48 47 2.054040220074 120.39330697 0.00000000
13121 H 46 44 1 6.557791811178 91.49779110 156.49642717
13122 C 58 46 44 2.053227366059 78.14119321 342.47201206
13123 C 59 58 46 2.638735854058 120.09107085 249.10817903
13124 H 60 59 58 2.053752285495 120.02871123 359.61598630
13125 C 60 59 58 2.638702035669 119.94234219 179.37444887
13126 H 62 60 59 2.053219296883 120.09495659 180.62727779
13127 C 62 60 59 2.634028453334 119.80568112 0.03787355
13128 H 64 62 60 2.054770091324 119.19389529 179.36112377
13129 C 64 62 60 2.672101862407 121.88588495 0.33056138
13130 C 59 58 46 2.634001236657 120.09682579 68.51861899
13131 H 67 59 58 2.054776921474 119.20729061 1.23271604
13132 C 1 2 3 3.328045510535 92.08162648 203.27862187
13133 O 69 1 2 2.206543295455 171.57540473 232.62924817
13134
13135
13136
13137 ************************************************************
13138 * Program running with 16 parallel MPI-processes *
13139 * working on a common directory *
13140 ************************************************************
13141 One Electron integrals ... done
13142 Pre-screening matrix ... done
13143
13144
13145 ************************************************************
13146 * Program running with 16 parallel MPI-processes *
13147 * working on a common directory *
13148 ************************************************************
13149
13150Diagonalization of the overlap matrix:
13151Smallest eigenvalue ... 4.371e-06
13152Time for diagonalization ... 0.309 sec
13153Threshold for overlap eigenvalues ... 1.000e-08
13154Number of eigenvalues below threshold ... 0
13155Time for construction of square roots ... 0.290 sec
13156Total time needed ... 0.607 sec
13157
13158-------------------
13159DFT GRID GENERATION
13160-------------------
13161
13162General Integration Accuracy IntAcc ... 5.010
13163Radial Grid Type RadialGrid ... Gauss-Chebyshev
13164Angular Grid (max. acc.) AngularGrid ... Lebedev-434
13165Angular grid pruning method GridPruning ... 3 (G Style)
13166Weight generation scheme WeightScheme... Becke
13167Basis function cutoff BFCut ... 1.0000e-11
13168Integration weight cutoff WCut ... 1.0000e-14
13169Grids for H and He will be reduced by one unit
13170
13171# of grid points (after initial pruning) ... 625848 ( 0.0 sec)
13172# of grid points (after weights+screening) ... 521458 ( 1.6 sec)
13173nearest neighbour list constructed ... 0.0 sec
13174Grid point re-assignment to atoms done ... 0.1 sec
13175Grid point division into batches done ... 3.2 sec
13176Reduced shell lists constructed in 4.6 sec
13177
13178Total number of grid points ... 521458
13179Total number of batches ... 8184
13180Average number of points per batch ... 63
13181Average number of grid points per atom ... 7449
13182Average number of shells per batch ... 273.29 (49.69%)
13183Average number of basis functions per batch ... 681.75 (49.26%)
13184Average number of large shells per batch ... 177.19 (64.83%)
13185Average number of large basis fcns per batch ... 439.27 (64.43%)
13186Maximum spatial batch extension ... 7.28, 16.11, 11.27 au
13187Average spatial batch extension ... 0.06, 0.06, 0.06 au
13188
13189Time for grid setup = 6.478 sec
13190
13191
13192------------------------------------------------------------------------------
13193 CPCM SOLVATION MODEL
13194------------------------------------------------------------------------------
13195CPCM parameters:
13196 Epsilon ... 7.2500
13197 Refrac ... 1.4070
13198 Rsolv ... 1.3000
13199 Surface type ... GEPOL SES
13200 Epsilon function type ... CPCM
13201Solvent: ... THF
13202SMD-CDS solvent descriptors:
13203 Soln ... 1.4050
13204 Soln25 ... 1.4044
13205 Sola ... 0.0000
13206 Solb ... 0.4800
13207 Solg ... 39.4400
13208 Solc ... 0.0000
13209 Solh ... 0.0000
13210Radii:
13211 Radius for Mn used is 3.7228 Bohr (= 1.9700 Ang.)
13212 Radius for N used is 3.5716 Bohr (= 1.8900 Ang.)
13213 Radius for C used is 3.4960 Bohr (= 1.8500 Ang.)
13214 Radius for H used is 2.2677 Bohr (= 1.2000 Ang.)
13215 Radius for B used is 3.6283 Bohr (= 1.9200 Ang.)
13216 Radius for O used is 4.3350 Bohr (= 2.2940 Ang.)
13217Calculating surface ... done! ( 0.5s)
13218GEPOL surface points ... 2396
13219GEPOL Volume ... 4156.7959
13220GEPOL Surface-area ... 1710.3192
13221Calculating surface distance matrix ... done! ( 0.1s)
13222Performing Cholesky decomposition & store ... done! ( 0.3s)
13223Overall time for CPCM initialization ... 0.9s
13224--------------
13225SCF ITERATIONS
13226--------------
13227ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
13228 *** Starting incremental Fock matrix formation ***
13229 0 -2745.9935237328 0.000000000000 0.00038566 0.00000339 0.0018815 0.7000
13230 1 -2745.9935294226 -0.000005689873 0.00033806 0.00000298 0.0014472 0.7000
13231 ***Turning on DIIS***
13232 2 -2745.9935337402 -0.000004317505 0.00081139 0.00000766 0.0010493 0.0000
13233 3 -2745.9935441377 -0.000010397568 0.00042237 0.00000209 0.0000989 0.0000
13234 4 -2745.9935440106 0.000000127104 0.00019145 0.00000093 0.0004872 0.0000
13235 5 -2745.9935440425 -0.000000031905 0.00019027 0.00000110 0.0003967 0.0000
13236 6 -2745.9935442354 -0.000000192856 0.00048931 0.00000233 0.0000250 0.0000
13237 7 -2745.9935442295 0.000000005836 0.00041973 0.00000157 0.0000267 0.0000
13238 8 -2745.9935443463 -0.000000116790 0.00024117 0.00000099 0.0000048 0.0000
13239 9 -2745.9935442259 0.000000120422 0.00038190 0.00000161 0.0000025 0.0000
13240 ***DIIS convergence achieved***
13241
13242 *****************************************************
13243 * SUCCESS *
13244 * SCF CONVERGED AFTER 10 CYCLES *
13245 *****************************************************
13246
13247
13248SMD CDS free energy correction energy : -8.11200 Kcal/mol
13249Total Energy after SMD CDS correction = -2746.006471477 Eh
13250Total Energy : -2746.00647148 Eh -74722.63491 eV
13251 Last Energy change ... 4.2816e-08 Tolerance : 1.0000e-08
13252 Last MAX-Density change ... 1.7972e-04 Tolerance : 1.0000e-07
13253 **** THE GBW FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.gbw) ****
13254 **** DENSITY FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.scfp.tmp) ****
13255 **** ENERGY FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.en.tmp) ****
13256Total SCF time: 0 days 0 hours 2 min 23 sec
13257
13258
13259-------------------------------------------------------------------------------
13260 DFT DISPERSION CORRECTION
13261
13262 DFTD3 V3.1 Rev 1
13263 USING Becke-Johnson damping
13264-------------------------------------------------------------------------------
13265------------------------- ----------------
13266Dispersion correction -0.156679996
13267------------------------- ----------------
13268
13269
13270------------------------- --------------------
13271FINAL SINGLE POINT ENERGY -2746.163151472372
13272------------------------- --------------------
13273
13274
13275
13276 ************************************************************
13277 * Program running with 16 parallel MPI-processes *
13278 * working on a common directory *
13279 ************************************************************
13280------------------------------------------------------------------------------
13281 ORCA SCF GRADIENT CALCULATION
13282------------------------------------------------------------------------------
13283
13284Gradient of the Kohn-Sham DFT energy:
13285Kohn-Sham wavefunction type ... RKS
13286Hartree-Fock exchange scaling ... 0.000
13287Number of operators ... 1
13288Number of atoms ... 70
13289Basis set dimensions ... 1384
13290Integral neglect threshold ... 2.5e-11
13291Integral primitive cutoff ... 2.5e-12
13292
13293Nuclear repulsion gradient ... done
13294One Electron Gradient ... done
13295Pre-screening matrix ... done
13296RI-J gradient ... done
13297Exchange-correlation gradient ... done
13298Dispersion correction ... done
13299
13300------------------
13301CARTESIAN GRADIENT
13302------------------
13303
13304 1 Mn : -0.000300252 0.000020082 -0.000720837
13305 2 N : -0.000014162 0.000049152 -0.000040642
13306 3 N : -0.000006289 -0.000098714 -0.000172421
13307 4 C : 0.000146400 0.000135270 0.000255070
13308 5 C : 0.000059654 -0.000085909 0.000001471
13309 6 H : -0.000030475 0.000037321 0.000017907
13310 7 C : -0.000099784 0.000028492 -0.000001466
13311 8 H : 0.000018623 0.000025259 0.000020919
13312 9 B : -0.000152940 -0.000001196 0.000172575
13313 10 C : -0.000034446 -0.000100818 -0.000046000
13314 11 C : -0.000100095 0.000009362 0.000026660
13315 12 C : -0.000042026 0.000032761 0.000083468
13316 13 C : -0.000021549 0.000105311 -0.000049343
13317 14 N : -0.000007266 -0.000002848 -0.000009218
13318 15 N : -0.000041721 0.000138993 -0.000144459
13319 16 C : 0.000201318 -0.000214323 0.000191625
13320 17 C : 0.000058263 0.000061049 -0.000036399
13321 18 H : -0.000029254 -0.000035638 0.000016477
13322 19 C : -0.000093128 -0.000028477 -0.000005482
13323 20 H : 0.000010298 -0.000029947 0.000018492
13324 21 C : -0.000027049 0.000101040 -0.000013926
13325 22 C : -0.000127847 0.000047239 0.000024128
13326 23 C : -0.000052301 -0.000038917 0.000095628
13327 24 C : -0.000008276 -0.000109401 -0.000051849
13328 25 H : -0.000024325 0.000015344 0.000013755
13329 26 H : -0.000000865 0.000055577 -0.000012787
13330 27 H : 0.000001801 0.000037039 0.000028671
13331 28 H : 0.000002309 0.000036830 -0.000045691
13332 29 H : -0.000019987 -0.000006482 -0.000041913
13333 30 H : 0.000024664 -0.000000201 -0.000055746
13334 31 H : 0.000038872 -0.000003739 -0.000003611
13335 32 H : 0.000054390 0.000008569 -0.000067808
13336 33 H : 0.000020870 -0.000032749 0.000020108
13337 34 H : -0.000024750 -0.000010974 0.000012020
13338 35 H : 0.000009322 -0.000038412 0.000034514
13339 36 H : -0.000002160 -0.000055397 -0.000009171
13340 37 H : 0.000042546 0.000008233 -0.000003497
13341 38 H : 0.000014293 0.000036833 0.000020606
13342 39 H : 0.000066829 0.000045983 -0.000018578
13343 40 H : 0.000001448 -0.000037275 -0.000044684
13344 41 H : 0.000025050 0.000001501 -0.000054961
13345 42 H : -0.000018782 0.000005544 -0.000045025
13346 43 C : 0.000126919 -0.000376069 0.000413457
13347 44 C : 0.000140781 0.000381432 0.000422749
13348 45 O : -0.000102900 0.000176501 -0.000288210
13349 46 O : -0.000115210 -0.000181417 -0.000289972
13350 47 H : -0.000001179 -0.000001747 -0.000017114
13351 48 C : 0.000044750 0.000002792 0.000095638
13352 49 C : -0.000111802 0.000000086 -0.000034654
13353 50 H : -0.000017658 0.000001397 -0.000016267
13354 51 C : 0.000191318 -0.000005495 0.000122016
13355 52 C : 0.000000973 0.000006743 0.000002782
13356 53 H : -0.000027720 0.000004785 0.000025338
13357 54 C : -0.000046482 0.000004115 -0.000084291
13358 55 H : -0.000003013 0.000000053 0.000025650
13359 56 C : -0.000044819 -0.000002285 -0.000026744
13360 57 H : 0.000009181 0.000000627 0.000005785
13361 58 H : -0.000015919 0.000025260 -0.000013379
13362 59 C : 0.000027827 -0.000092374 -0.000019555
13363 60 C : -0.000016914 -0.000002773 0.000038404
13364 61 H : 0.000011406 -0.000000314 -0.000021587
13365 62 C : 0.000024400 0.000093236 -0.000020159
13366 63 H : -0.000015424 -0.000024679 -0.000014612
13367 64 C : -0.000098525 -0.000000557 0.000026164
13368 65 H : 0.000031214 -0.000035853 0.000015733
13369 66 C : 0.000034616 -0.000005950 -0.000010158
13370 67 C : -0.000092536 -0.000002605 0.000027165
13371 68 H : 0.000030461 0.000038294 0.000016188
13372 69 C : 0.000032236 -0.000072190 0.000091520
13373 70 O : -0.000096602 -0.000035119 -0.000090649
13374
13375Difference to translation invariance:
13376 : -0.0005833998 0.0000072618 -0.0002601828
13377
13378Norm of the cartesian gradient ... 0.0015125140
13379RMS gradient ... 0.0001043734
13380MAX gradient ... 0.0007208375
13381
13382-------
13383TIMINGS
13384-------
13385
13386Total SCF gradient time ... 60.507 sec
13387
13388One electron gradient .... 2.419 sec ( 4.0%)
13389Prescreening matrices .... 0.721 sec ( 1.2%)
13390RI-J Coulomb gradient .... 10.583 sec ( 17.5%)
13391XC gradient .... 26.248 sec ( 43.4%)
13392CPCM gradient .... 19.890 sec ( 32.9%)
13393 A-Matrix (El+Nuc) .... 0.222 sec ( 0.4%)
13394 Potential .... 19.668 sec ( 32.5%)
13395------------------------------------------------------------------------------
13396 ORCA GEOMETRY RELAXATION STEP
13397------------------------------------------------------------------------------
13398
13399Reading the OPT-File .... done
13400Getting information on internals .... done
13401Copying old internal coords+grads .... done
13402Making the new internal coordinates .... (new redundants).... done
13403Validating the new internal coordinates .... (new redundants).... done
13404Calculating the B-matrix .... done
13405Calculating the G,G- and P matrices .... done
13406Transforming gradient to internals .... done
13407Projecting the internal gradient .... done
13408Number of atoms .... 70
13409Number of internal coordinates .... 441
13410Current Energy .... -2746.163151472 Eh
13411Current gradient norm .... 0.001512514 Eh/bohr
13412Maximum allowed component of the step .... 0.300
13413Current trust radius .... 0.300
13414Updating the Hessian (BFGS) .... done
13415Forming the augmented Hessian .... done
13416Diagonalizing the augmented Hessian .... done
13417Last element of RFO vector .... 0.999921217
13418Lowest eigenvalues of augmented Hessian:
13419 -0.000004030 0.004457074 0.006719064 0.008593402 0.009595800
13420Length of the computed step .... 0.012553273
13421The final length of the internal step .... 0.012553273
13422Converting the step to cartesian space:
13423 Initial RMS(Int)= 0.0005977749
13424Transforming coordinates:
13425 Iter 0: RMS(Cart)= 0.0029606702 RMS(Int)= 0.6689819585
13426 Iter 1: RMS(Cart)= 0.0000480765 RMS(Int)= 0.0000198148
13427 Iter 2: RMS(Cart)= 0.0000240616 RMS(Int)= 0.0000098789
13428 Iter 3: RMS(Cart)= 0.0000120237 RMS(Int)= 0.0000049365
13429 Iter 4: RMS(Cart)= 0.0000060083 RMS(Int)= 0.0000024668
13430 Iter 5: RMS(Cart)= 0.0000030024 RMS(Int)= 0.0000012327
13431 Iter 6: RMS(Cart)= 0.0000015003 RMS(Int)= 0.0000006160
13432 Iter 7: RMS(Cart)= 0.0000007497 RMS(Int)= 0.0000003078
13433 Iter 8: RMS(Cart)= 0.0000003746 RMS(Int)= 0.0000001538
13434 Iter 9: RMS(Cart)= 0.0000001872 RMS(Int)= 0.0000000769
13435 Iter 10: RMS(Cart)= 0.0000000935 RMS(Int)= 0.0000000384
13436done
13437Storing new coordinates .... done
13438
13439 .--------------------.
13440 ----------------------|Geometry convergence|-------------------------
13441 Item value Tolerance Converged
13442 ---------------------------------------------------------------------
13443 Energy change -0.0000039828 0.0000010000 NO
13444 RMS gradient 0.0000436308 0.0000300000 NO
13445 MAX gradient 0.0003079206 0.0001000000 NO
13446 RMS step 0.0005977749 0.0006000000 YES
13447 MAX step 0.0045271373 0.0010000000 NO
13448 ........................................................
13449 Max(Bonds) 0.0010 Max(Angles) 0.09
13450 Max(Dihed) 0.26 Max(Improp) 0.00
13451 ---------------------------------------------------------------------
13452
13453The optimization has not yet converged - more geometry cycles are needed
13454
13455
13456 ---------------------------------------------------------------------------
13457 Redundant Internal Coordinates
13458 (Angstroem and degrees)
13459
13460 Definition Value dE/dq Step New-Value
13461 ----------------------------------------------------------------------------
13462 1. B(C 3,Mn 0) 2.1084 -0.000308 0.0010 2.1094
13463 2. B(C 3,N 2) 1.3644 0.000016 -0.0000 1.3644
13464 3. B(C 3,N 1) 1.3777 -0.000047 -0.0001 1.3776
13465 4. B(C 4,N 1) 1.3937 0.000018 0.0001 1.3938
13466 5. B(H 5,C 4) 1.0769 -0.000042 0.0001 1.0769
13467 6. B(C 6,C 4) 1.3553 0.000105 -0.0000 1.3553
13468 7. B(C 6,N 2) 1.3793 -0.000017 0.0001 1.3794
13469 8. B(H 7,C 6) 1.0777 -0.000034 0.0000 1.0778
13470 9. B(B 8,N 2) 1.5664 0.000134 -0.0001 1.5663
13471 10. B(C 9,N 1) 1.5031 0.000037 0.0000 1.5031
13472 11. B(C 10,C 9) 1.5192 0.000117 -0.0001 1.5191
13473 12. B(C 11,C 9) 1.5382 0.000035 -0.0000 1.5381
13474 13. B(C 12,C 9) 1.5365 0.000007 -0.0000 1.5365
13475 14. B(N 14,B 8) 1.5665 0.000075 -0.0001 1.5663
13476 15. B(C 15,Mn 0) 2.1085 -0.000149 0.0009 2.1094
13477 16. B(C 15,N 14) 1.3644 0.000076 -0.0001 1.3643
13478 17. B(C 15,N 13) 1.3778 0.000140 -0.0002 1.3776
13479 18. B(C 16,N 13) 1.3937 0.000025 0.0001 1.3938
13480 19. B(H 17,C 16) 1.0769 -0.000040 0.0000 1.0769
13481 20. B(C 18,C 16) 1.3553 0.000036 0.0000 1.3553
13482 21. B(C 18,N 14) 1.3793 -0.000058 0.0002 1.3795
13483 22. B(H 19,C 18) 1.0778 -0.000025 0.0000 1.0778
13484 23. B(C 20,N 13) 1.5031 0.000070 -0.0000 1.5031
13485 24. B(C 21,C 20) 1.5191 0.000011 -0.0000 1.5191
13486 25. B(C 22,C 20) 1.5382 0.000018 -0.0000 1.5381
13487 26. B(C 23,C 20) 1.5365 0.000000 -0.0000 1.5365
13488 27. B(H 24,C 23) 1.0947 -0.000006 0.0000 1.0947
13489 28. B(H 25,C 23) 1.0945 -0.000020 0.0000 1.0946
13490 29. B(H 26,C 23) 1.0944 0.000001 0.0000 1.0944
13491 30. B(H 27,C 22) 1.0948 -0.000009 0.0000 1.0948
13492 31. B(H 28,C 22) 1.0944 -0.000006 0.0000 1.0944
13493 32. B(H 29,C 22) 1.0933 -0.000010 0.0000 1.0933
13494 33. B(H 30,C 21) 1.0915 0.000005 0.0000 1.0915
13495 34. B(H 31,C 21) 1.0892 -0.000062 0.0001 1.0893
13496 35. B(H 32,C 21) 1.0945 0.000001 0.0000 1.0945
13497 36. B(H 33,C 12) 1.0947 -0.000009 0.0000 1.0947
13498 37. B(H 34,C 12) 1.0944 -0.000005 0.0000 1.0944
13499 38. B(H 35,C 12) 1.0945 -0.000016 0.0000 1.0945
13500 39. B(H 36,C 10) 1.0915 0.000009 -0.0000 1.0915
13501 40. B(H 37,C 10) 1.0945 -0.000006 0.0000 1.0945
13502 41. B(H 38,C 10) 1.0893 -0.000005 0.0000 1.0893
13503 42. B(H 39,C 11) 1.0948 -0.000010 0.0000 1.0948
13504 43. B(H 40,C 11) 1.0933 -0.000011 0.0000 1.0933
13505 44. B(H 41,C 11) 1.0944 -0.000004 0.0000 1.0944
13506 45. B(C 42,Mn 0) 1.8062 -0.000045 0.0002 1.8063
13507 46. B(C 43,Mn 0) 1.8062 -0.000039 0.0002 1.8064
13508 47. B(O 44,C 42) 1.1620 -0.000088 -0.0000 1.1619
13509 48. B(O 45,C 43) 1.1620 -0.000089 -0.0000 1.1619
13510 49. B(C 47,H 46) 1.0874 -0.000020 0.0000 1.0875
13511 50. B(C 48,C 47) 1.3979 -0.000033 0.0001 1.3980
13512 51. B(H 49,C 48) 1.0878 -0.000021 0.0000 1.0878
13513 52. B(C 50,C 48) 1.4036 0.000036 -0.0001 1.4036
13514 53. B(C 50,B 8) 1.6190 -0.000105 0.0002 1.6191
13515 54. B(C 51,C 50) 1.4096 0.000028 0.0001 1.4097
13516 55. B(H 52,C 51) 1.0886 -0.000029 0.0000 1.0886
13517 56. B(C 53,C 51) 1.3955 0.000024 -0.0000 1.3955
13518 57. B(H 54,C 53) 1.0874 -0.000024 0.0000 1.0874
13519 58. B(C 55,C 53) 1.3971 0.000004 0.0001 1.3972
13520 59. B(C 55,C 47) 1.3951 0.000055 -0.0000 1.3951
13521 60. B(H 56,C 55) 1.0870 -0.000018 0.0000 1.0870
13522 61. B(C 58,H 57) 1.0865 -0.000028 0.0000 1.0866
13523 62. B(C 59,C 58) 1.3964 0.000039 -0.0000 1.3963
13524 63. B(H 60,C 59) 1.0868 -0.000020 0.0000 1.0868
13525 64. B(C 61,C 59) 1.3963 0.000044 -0.0000 1.3963
13526 65. B(H 62,C 61) 1.0865 -0.000028 0.0000 1.0865
13527 66. B(C 63,C 61) 1.3939 -0.000019 0.0000 1.3939
13528 67. B(H 64,C 63) 1.0873 -0.000040 0.0000 1.0874
13529 68. B(C 65,C 63) 1.4140 0.000003 0.0001 1.4141
13530 69. B(C 65,B 8) 1.6248 -0.000014 -0.0001 1.6247
13531 70. B(C 65,Mn 0) 2.5958 0.000009 -0.0007 2.5951
13532 71. B(C 66,C 65) 1.4141 0.000007 0.0001 1.4141
13533 72. B(C 66,C 58) 1.3939 -0.000021 0.0000 1.3939
13534 73. B(H 67,C 66) 1.0873 -0.000042 0.0000 1.0874
13535 74. B(C 68,Mn 0) 1.7611 -0.000052 0.0001 1.7613
13536 75. B(O 69,C 68) 1.1677 -0.000086 0.0000 1.1677
13537 76. A(C 3,Mn 0,C 42) 170.12 0.000043 -0.01 170.10
13538 77. A(C 15,Mn 0,C 65) 79.78 0.000055 -0.02 79.76
13539 78. A(C 3,Mn 0,C 68) 103.77 -0.000080 0.03 103.80
13540 79. A(C 42,Mn 0,C 43) 92.42 0.000014 0.02 92.44
13541 80. A(C 43,Mn 0,C 68) 86.00 0.000010 -0.02 85.99
13542 81. A(C 3,Mn 0,C 15) 86.58 0.000051 -0.04 86.54
13543 82. A(C 15,Mn 0,C 42) 89.72 -0.000024 0.01 89.73
13544 83. A(C 42,Mn 0,C 68) 86.01 0.000037 -0.02 85.99
13545 84. A(C 3,Mn 0,C 65) 79.76 0.000060 -0.01 79.75
13546 85. A(C 42,Mn 0,C 65) 90.56 -0.000019 0.01 90.57
13547 86. A(C 3,Mn 0,C 43) 89.72 -0.000028 0.01 89.74
13548 87. A(C 43,Mn 0,C 65) 90.54 -0.000015 0.02 90.56
13549 88. A(C 15,Mn 0,C 43) 170.10 0.000041 -0.00 170.10
13550 89. A(C 15,Mn 0,C 68) 103.79 -0.000050 0.01 103.80
13551 90. A(C 3,N 1,C 4) 109.93 0.000001 0.01 109.93
13552 91. A(C 3,N 1,C 9) 131.94 -0.000142 -0.01 131.93
13553 92. A(C 4,N 1,C 9) 118.10 0.000141 0.00 118.10
13554 93. A(C 3,N 2,B 8) 120.15 -0.000066 0.01 120.16
13555 94. A(C 6,N 2,B 8) 128.54 0.000064 -0.01 128.53
13556 95. A(C 3,N 2,C 6) 111.23 0.000001 -0.00 111.22
13557 96. A(N 1,C 3,N 2) 104.65 0.000031 0.00 104.65
13558 97. A(Mn 0,C 3,N 1) 144.37 -0.000079 0.02 144.39
13559 98. A(Mn 0,C 3,N 2) 110.04 0.000047 -0.01 110.03
13560 99. A(N 1,C 4,C 6) 107.21 -0.000014 -0.01 107.20
13561 100. A(H 5,C 4,C 6) 130.43 -0.000014 0.01 130.45
13562 101. A(N 1,C 4,H 5) 122.36 0.000027 -0.01 122.35
13563 102. A(N 2,C 6,C 4) 106.98 -0.000019 0.00 106.98
13564 103. A(N 2,C 6,H 7) 122.49 -0.000019 0.01 122.51
13565 104. A(C 4,C 6,H 7) 130.53 0.000038 -0.02 130.51
13566 105. A(C 50,B 8,C 65) 112.67 -0.000002 -0.01 112.66
13567 106. A(N 14,B 8,C 50) 111.15 -0.000016 0.02 111.17
13568 107. A(N 2,B 8,C 65) 107.70 0.000014 -0.01 107.69
13569 108. A(N 14,B 8,C 65) 107.71 0.000030 -0.01 107.69
13570 109. A(N 2,B 8,N 14) 106.16 -0.000039 0.00 106.16
13571 110. A(N 2,B 8,C 50) 111.16 0.000012 0.01 111.17
13572 111. A(N 1,C 9,C 10) 111.69 -0.000047 0.01 111.70
13573 112. A(C 11,C 9,C 12) 110.84 -0.000010 -0.00 110.84
13574 113. A(N 1,C 9,C 12) 107.70 0.000011 -0.01 107.69
13575 114. A(N 1,C 9,C 11) 108.17 0.000033 -0.01 108.16
13576 115. A(C 10,C 9,C 12) 109.90 0.000019 0.00 109.91
13577 116. A(C 10,C 9,C 11) 108.54 -0.000006 0.01 108.55
13578 117. A(H 36,C 10,H 37) 108.15 -0.000052 0.00 108.15
13579 118. A(H 37,C 10,H 38) 107.78 -0.000071 0.00 107.78
13580 119. A(C 9,C 10,H 38) 111.68 0.000108 -0.01 111.67
13581 120. A(C 9,C 10,H 37) 108.28 0.000043 -0.00 108.28
13582 121. A(C 9,C 10,H 36) 111.22 0.000034 0.01 111.23
13583 122. A(H 36,C 10,H 38) 109.60 -0.000069 0.00 109.60
13584 123. A(H 39,C 11,H 40) 108.60 -0.000058 -0.00 108.60
13585 124. A(H 40,C 11,H 41) 107.68 -0.000050 -0.00 107.67
13586 125. A(H 39,C 11,H 41) 108.46 -0.000049 -0.00 108.46
13587 126. A(C 9,C 11,H 41) 108.98 0.000026 0.01 108.99
13588 127. A(C 9,C 11,H 40) 112.48 0.000070 -0.01 112.48
13589 128. A(C 9,C 11,H 39) 110.53 0.000054 0.00 110.53
13590 129. A(C 9,C 12,H 33) 109.64 0.000009 0.00 109.65
13591 130. A(H 33,C 12,H 35) 108.48 -0.000042 -0.00 108.48
13592 131. A(H 34,C 12,H 35) 108.46 -0.000056 -0.00 108.46
13593 132. A(C 9,C 12,H 35) 110.51 0.000058 0.00 110.52
13594 133. A(H 33,C 12,H 34) 108.15 -0.000043 -0.00 108.15
13595 134. A(C 9,C 12,H 34) 111.51 0.000068 -0.00 111.50
13596 135. A(C 15,N 13,C 16) 109.93 -0.000012 0.01 109.93
13597 136. A(C 16,N 13,C 20) 118.08 -0.000113 0.03 118.11
13598 137. A(C 15,N 13,C 20) 131.95 0.000125 -0.04 131.92
13599 138. A(C 15,N 14,C 18) 111.23 0.000071 -0.01 111.22
13600 139. A(B 8,N 14,C 18) 128.52 -0.000034 0.01 128.53
13601 140. A(B 8,N 14,C 15) 120.16 -0.000037 0.00 120.16
13602 141. A(N 13,C 15,N 14) 104.65 -0.000071 0.01 104.66
13603 142. A(Mn 0,C 15,N 13) 144.39 0.000085 0.00 144.39
13604 143. A(Mn 0,C 15,N 14) 110.03 -0.000013 0.00 110.03
13605 144. A(N 13,C 16,H 17) 122.36 0.000005 -0.00 122.35
13606 145. A(H 17,C 16,C 18) 130.43 -0.000032 0.01 130.45
13607 146. A(N 13,C 16,C 18) 107.21 0.000027 -0.01 107.20
13608 147. A(C 16,C 18,H 19) 130.53 0.000040 -0.02 130.52
13609 148. A(N 14,C 18,H 19) 122.49 -0.000026 0.02 122.50
13610 149. A(N 14,C 18,C 16) 106.98 -0.000014 0.00 106.98
13611 150. A(C 22,C 20,C 23) 110.84 0.000010 -0.00 110.84
13612 151. A(C 21,C 20,C 23) 109.90 -0.000014 0.01 109.91
13613 152. A(N 13,C 20,C 23) 107.70 0.000001 -0.01 107.69
13614 153. A(C 21,C 20,C 22) 108.54 -0.000012 0.02 108.55
13615 154. A(N 13,C 20,C 22) 108.17 -0.000000 -0.01 108.16
13616 155. A(N 13,C 20,C 21) 111.70 0.000016 -0.01 111.69
13617 156. A(H 31,C 21,H 32) 107.78 -0.000064 0.00 107.78
13618 157. A(H 30,C 21,H 32) 108.14 -0.000052 0.00 108.15
13619 158. A(C 20,C 21,H 32) 108.28 0.000050 -0.00 108.28
13620 159. A(H 30,C 21,H 31) 109.60 -0.000040 -0.01 109.60
13621 160. A(C 20,C 21,H 31) 111.68 0.000057 -0.01 111.67
13622 161. A(C 20,C 21,H 30) 111.22 0.000043 0.01 111.23
13623 162. A(H 28,C 22,H 29) 107.68 -0.000048 -0.00 107.67
13624 163. A(H 27,C 22,H 29) 108.60 -0.000058 -0.00 108.60
13625 164. A(C 20,C 22,H 29) 112.48 0.000071 -0.01 112.48
13626 165. A(H 27,C 22,H 28) 108.46 -0.000048 -0.00 108.46
13627 166. A(C 20,C 22,H 28) 108.98 0.000020 0.01 108.99
13628 167. A(C 20,C 22,H 27) 110.53 0.000056 0.00 110.53
13629 168. A(H 25,C 23,H 26) 108.46 -0.000053 -0.00 108.46
13630 169. A(H 24,C 23,H 26) 108.15 -0.000041 -0.00 108.15
13631 170. A(C 20,C 23,H 26) 111.51 0.000057 -0.00 111.51
13632 171. A(H 24,C 23,H 25) 108.48 -0.000044 -0.00 108.48
13633 172. A(C 20,C 23,H 25) 110.51 0.000058 0.01 110.52
13634 173. A(C 20,C 23,H 24) 109.64 0.000017 0.00 109.65
13635 174. L(Mn 0,C 42,O 44,C 65, 2) 178.19 0.000284 -0.07 178.13
13636 175. L(Mn 0,C 42,O 44,C 65, 1) 184.29 -0.000012 0.02 184.31
13637 176. L(Mn 0,C 43,O 45,C 65, 2) 181.80 -0.000291 0.07 181.87
13638 177. L(Mn 0,C 43,O 45,C 65, 1) 184.29 -0.000037 0.02 184.31
13639 178. A(C 48,C 47,C 55) 120.08 0.000009 0.00 120.08
13640 179. A(H 46,C 47,C 55) 120.03 -0.000016 0.01 120.03
13641 180. A(H 46,C 47,C 48) 119.90 0.000007 -0.01 119.89
13642 181. A(H 49,C 48,C 50) 119.30 -0.000005 0.00 119.30
13643 182. A(C 47,C 48,C 50) 122.00 0.000022 -0.00 121.99
13644 183. A(C 47,C 48,H 49) 118.71 -0.000018 0.00 118.71
13645 184. A(C 48,C 50,C 51) 116.64 -0.000050 0.01 116.64
13646 185. A(B 8,C 50,C 51) 121.16 -0.000105 0.02 121.18
13647 186. A(B 8,C 50,C 48) 122.20 0.000154 -0.02 122.18
13648 187. A(H 52,C 51,C 53) 118.52 -0.000021 0.01 118.54
13649 188. A(C 50,C 51,C 53) 122.00 0.000052 -0.01 122.00
13650 189. A(C 50,C 51,H 52) 119.47 -0.000030 -0.01 119.47
13651 190. A(H 54,C 53,C 55) 120.06 0.000019 0.00 120.06
13652 191. A(C 51,C 53,C 55) 119.98 -0.000032 0.00 119.99
13653 192. A(C 51,C 53,H 54) 119.96 0.000014 -0.00 119.96
13654 193. A(C 53,C 55,H 56) 120.31 -0.000004 0.00 120.31
13655 194. A(C 47,C 55,H 56) 120.39 0.000005 -0.00 120.39
13656 195. A(C 47,C 55,C 53) 119.30 -0.000001 0.00 119.30
13657 196. A(H 57,C 58,C 59) 120.09 0.000008 -0.00 120.09
13658 197. A(C 59,C 58,C 66) 119.81 -0.000021 0.00 119.81
13659 198. A(H 57,C 58,C 66) 120.10 0.000013 -0.00 120.10
13660 199. A(H 60,C 59,C 61) 120.03 -0.000001 -0.00 120.03
13661 200. A(C 58,C 59,C 61) 119.94 0.000004 -0.00 119.94
13662 201. A(C 58,C 59,H 60) 120.03 -0.000003 0.00 120.03
13663 202. A(H 62,C 61,C 63) 120.10 0.000011 -0.00 120.10
13664 203. A(C 59,C 61,C 63) 119.81 -0.000018 0.00 119.81
13665 204. A(C 59,C 61,H 62) 120.09 0.000008 -0.00 120.09
13666 205. A(H 64,C 63,C 65) 118.91 -0.000014 -0.00 118.91
13667 206. A(C 61,C 63,C 65) 121.89 0.000024 -0.01 121.88
13668 207. A(C 61,C 63,H 64) 119.19 -0.000010 0.00 119.20
13669 208. A(Mn 0,C 65,B 8) 85.25 -0.000051 0.05 85.30
13670 209. A(C 63,C 65,C 66) 116.67 -0.000017 0.00 116.67
13671 210. A(B 8,C 65,C 66) 121.05 -0.000006 0.00 121.05
13672 211. A(Mn 0,C 65,C 66) 98.05 0.000020 -0.03 98.01
13673 212. A(B 8,C 65,C 63) 121.06 0.000022 -0.00 121.06
13674 213. A(Mn 0,C 65,C 63) 98.02 0.000038 -0.04 97.98
13675 214. A(C 65,C 66,H 67) 118.90 -0.000017 0.00 118.90
13676 215. A(C 58,C 66,H 67) 119.21 -0.000011 0.00 119.21
13677 216. A(C 58,C 66,C 65) 121.88 0.000028 -0.01 121.88
13678 217. A(Mn 0,C 68,O 69) 171.58 0.000186 -0.09 171.49
13679 218. D(Mn 0,C 3,N 2,C 6) -170.64 0.000009 -0.04 -170.68
13680 219. D(N 2,C 3,Mn 0,C 42) 11.61 0.000013 -0.15 11.46
13681 220. D(N 1,C 3,N 2,B 8) 177.92 -0.000017 0.04 177.95
13682 221. D(N 1,C 3,N 2,C 6) 1.12 -0.000006 -0.01 1.10
13683 222. D(Mn 0,C 3,N 1,C 9) -11.97 -0.000000 0.04 -11.92
13684 223. D(N 2,C 3,N 1,C 9) -178.59 -0.000006 0.00 -178.59
13685 224. D(N 1,C 3,Mn 0,C 68) 33.83 -0.000017 -0.05 33.77
13686 225. D(N 2,C 3,Mn 0,C 65) 23.63 -0.000007 -0.01 23.62
13687 226. D(N 2,C 3,Mn 0,C 68) -159.96 -0.000013 -0.01 -159.97
13688 227. D(Mn 0,C 3,N 1,C 4) 165.65 0.000001 0.04 165.69
13689 228. D(Mn 0,C 3,N 2,B 8) 6.16 -0.000002 0.01 6.17
13690 229. D(N 1,C 3,Mn 0,C 43) -51.99 -0.000021 -0.04 -52.03
13691 230. D(N 2,C 3,Mn 0,C 15) -56.59 -0.000052 -0.00 -56.59
13692 231. D(N 2,C 3,Mn 0,C 43) 114.23 -0.000017 0.00 114.23
13693 232. D(N 1,C 3,Mn 0,C 15) 137.20 -0.000056 -0.05 137.15
13694 233. D(N 1,C 3,Mn 0,C 42) -154.61 0.000009 -0.19 -154.80
13695 234. D(N 1,C 3,Mn 0,C 65) -142.58 -0.000011 -0.06 -142.64
13696 235. D(N 2,C 3,N 1,C 4) -0.97 -0.000005 0.00 -0.97
13697 236. D(C 6,C 4,N 1,C 9) 178.48 0.000008 0.01 178.49
13698 237. D(H 5,C 4,N 1,C 9) -1.51 0.000001 -0.01 -1.52
13699 238. D(C 6,C 4,N 1,C 3) 0.49 0.000013 0.01 0.50
13700 239. D(H 5,C 4,N 1,C 3) -179.51 0.000007 -0.01 -179.51
13701 240. D(H 7,C 6,C 4,H 5) 0.67 0.000011 -0.01 0.66
13702 241. D(N 2,C 6,C 4,H 5) -179.80 -0.000009 0.00 -179.80
13703 242. D(N 2,C 6,C 4,N 1) 0.20 -0.000017 -0.02 0.18
13704 243. D(C 4,C 6,N 2,C 3) -0.85 0.000015 0.02 -0.82
13705 244. D(H 7,C 6,C 4,N 1) -179.33 0.000003 -0.03 -179.36
13706 245. D(H 7,C 6,N 2,C 3) 178.74 -0.000003 0.03 178.77
13707 246. D(H 7,C 6,N 2,B 8) 2.27 0.000016 -0.03 2.25
13708 247. D(C 4,C 6,N 2,B 8) -177.31 0.000033 -0.04 -177.35
13709 248. D(N 14,B 8,N 2,C 3) 59.99 0.000009 0.01 60.00
13710 249. D(C 65,B 8,N 2,C 3) -55.15 -0.000013 0.03 -55.12
13711 250. D(C 65,B 8,N 2,C 6) 121.03 -0.000030 0.09 121.12
13712 251. D(C 50,B 8,N 2,C 6) -2.83 -0.000045 0.10 -2.73
13713 252. D(N 14,B 8,N 2,C 6) -123.83 -0.000008 0.08 -123.75
13714 253. D(C 50,B 8,N 2,C 3) -179.02 -0.000028 0.04 -178.98
13715 254. D(C 12,C 9,N 1,C 4) -66.48 -0.000011 0.04 -66.44
13716 255. D(C 12,C 9,N 1,C 3) 110.98 -0.000012 0.04 111.02
13717 256. D(C 11,C 9,N 1,C 4) 53.38 0.000002 0.02 53.40
13718 257. D(C 11,C 9,N 1,C 3) -129.16 0.000001 0.02 -129.14
13719 258. D(C 10,C 9,N 1,C 4) 172.76 -0.000012 0.04 172.80
13720 259. D(C 10,C 9,N 1,C 3) -9.78 -0.000014 0.04 -9.74
13721 260. D(H 37,C 10,C 9,N 1) -176.23 -0.000005 0.03 -176.20
13722 261. D(H 38,C 10,C 9,C 12) -54.21 -0.000005 0.04 -54.17
13723 262. D(H 37,C 10,C 9,C 11) -57.06 0.000003 0.03 -57.03
13724 263. D(H 37,C 10,C 9,C 12) 64.30 -0.000001 0.03 64.33
13725 264. D(H 38,C 10,C 9,C 11) -175.57 -0.000001 0.03 -175.54
13726 265. D(H 36,C 10,C 9,C 11) 61.64 -0.000014 0.03 61.67
13727 266. D(H 36,C 10,C 9,N 1) -57.53 -0.000022 0.03 -57.50
13728 267. D(H 36,C 10,C 9,C 12) -177.00 -0.000018 0.04 -176.96
13729 268. D(H 38,C 10,C 9,N 1) 65.26 -0.000009 0.03 65.29
13730 269. D(H 41,C 11,C 9,C 12) -65.01 0.000001 -0.01 -65.02
13731 270. D(H 41,C 11,C 9,N 1) 177.13 -0.000027 0.02 177.14
13732 271. D(H 40,C 11,C 9,C 12) 54.32 -0.000001 -0.01 54.31
13733 272. D(H 40,C 11,C 9,C 10) 175.10 0.000012 0.00 175.10
13734 273. D(H 40,C 11,C 9,N 1) -63.54 -0.000028 0.01 -63.53
13735 274. D(H 39,C 11,C 9,C 10) -63.32 0.000025 -0.00 -63.33
13736 275. D(H 41,C 11,C 9,C 10) 55.77 0.000014 0.00 55.77
13737 276. D(H 39,C 11,C 9,C 12) 175.89 0.000012 -0.01 175.88
13738 277. D(H 39,C 11,C 9,N 1) 58.03 -0.000016 0.01 58.04
13739 278. D(H 33,C 12,C 9,C 11) 62.06 -0.000012 0.01 62.07
13740 279. D(H 33,C 12,C 9,C 10) -57.91 -0.000010 -0.01 -57.91
13741 280. D(H 33,C 12,C 9,N 1) -179.79 0.000029 -0.01 -179.80
13742 281. D(H 35,C 12,C 9,N 1) -60.26 0.000020 -0.01 -60.27
13743 282. D(H 35,C 12,C 9,C 10) 61.62 -0.000019 -0.00 61.62
13744 283. D(H 35,C 12,C 9,C 11) -178.41 -0.000021 0.01 -178.39
13745 284. D(H 34,C 12,C 9,C 11) -57.69 -0.000008 0.01 -57.67
13746 285. D(H 34,C 12,C 9,C 10) -177.66 -0.000006 -0.00 -177.66
13747 286. D(H 34,C 12,C 9,N 1) 60.46 0.000033 -0.01 60.45
13748 287. D(C 18,N 14,B 8,C 65) -121.08 0.000004 -0.06 -121.15
13749 288. D(C 18,N 14,B 8,C 50) 2.79 0.000012 -0.07 2.72
13750 289. D(C 18,N 14,B 8,N 2) 123.79 -0.000007 -0.05 123.74
13751 290. D(C 15,N 14,B 8,C 65) 55.15 0.000008 -0.01 55.14
13752 291. D(C 15,N 14,B 8,C 50) 179.02 0.000016 -0.02 179.00
13753 292. D(C 15,N 14,B 8,N 2) -59.98 -0.000003 0.00 -59.98
13754 293. D(N 13,C 15,N 14,C 18) -1.07 0.000015 -0.04 -1.11
13755 294. D(N 13,C 15,N 14,B 8) -177.91 0.000015 -0.08 -177.99
13756 295. D(Mn 0,C 15,N 14,B 8) -6.17 0.000030 -0.03 -6.20
13757 296. D(N 14,C 15,N 13,C 20) 178.55 -0.000029 0.06 178.61
13758 297. D(N 14,C 15,N 13,C 16) 0.92 -0.000018 0.06 0.98
13759 298. D(Mn 0,C 15,N 13,C 16) -165.67 -0.000013 -0.03 -165.70
13760 299. D(N 14,C 15,Mn 0,C 68) 159.93 -0.000036 0.04 159.97
13761 300. D(N 14,C 15,Mn 0,C 65) -23.62 -0.000017 0.02 -23.60
13762 301. D(N 14,C 15,Mn 0,C 43) -11.63 -0.000010 0.16 -11.46
13763 302. D(N 14,C 15,Mn 0,C 42) -114.24 -0.000002 0.02 -114.22
13764 303. D(Mn 0,C 15,N 13,C 20) 11.95 -0.000024 -0.03 11.92
13765 304. D(N 14,C 15,Mn 0,C 3) 56.59 0.000034 0.02 56.60
13766 305. D(N 13,C 15,Mn 0,C 68) -33.88 -0.000044 0.14 -33.74
13767 306. D(N 13,C 15,Mn 0,C 65) 142.57 -0.000025 0.12 142.69
13768 307. D(Mn 0,C 15,N 14,C 18) 170.67 0.000030 0.02 170.68
13769 308. D(N 13,C 15,Mn 0,C 43) 154.56 -0.000018 0.26 154.82
13770 309. D(N 13,C 15,Mn 0,C 42) 51.94 -0.000010 0.12 52.06
13771 310. D(N 13,C 15,Mn 0,C 3) -137.23 0.000025 0.12 -137.11
13772 311. D(H 17,C 16,N 13,C 20) 1.52 0.000006 -0.01 1.51
13773 312. D(C 18,C 16,N 13,C 20) -178.45 0.000016 -0.06 -178.51
13774 313. D(C 18,C 16,N 13,C 15) -0.45 0.000013 -0.06 -0.51
13775 314. D(H 17,C 16,N 13,C 15) 179.52 0.000003 -0.02 179.51
13776 315. D(H 19,C 18,C 16,H 17) -0.66 0.000004 -0.00 -0.66
13777 316. D(H 19,C 18,C 16,N 13) 179.31 -0.000008 0.05 179.36
13778 317. D(H 19,C 18,N 14,B 8) -2.24 -0.000003 0.04 -2.21
13779 318. D(H 19,C 18,N 14,C 15) -178.75 -0.000003 -0.01 -178.76
13780 319. D(N 14,C 18,C 16,N 13) -0.22 -0.000003 0.04 -0.18
13781 320. D(N 14,C 18,C 16,H 17) 179.81 0.000008 -0.02 179.80
13782 321. D(C 16,C 18,N 14,C 15) 0.83 -0.000007 0.00 0.83
13783 322. D(C 16,C 18,N 14,B 8) 177.33 -0.000007 0.05 177.38
13784 323. D(C 23,C 20,N 13,C 16) 66.41 -0.000007 -0.00 66.41
13785 324. D(C 23,C 20,N 13,C 15) -111.06 0.000003 -0.00 -111.06
13786 325. D(C 22,C 20,N 13,C 16) -53.44 -0.000019 0.01 -53.43
13787 326. D(C 22,C 20,N 13,C 15) 129.09 -0.000009 0.01 129.10
13788 327. D(C 21,C 20,N 13,C 16) -172.83 -0.000013 -0.00 -172.83
13789 328. D(C 21,C 20,N 13,C 15) 9.70 -0.000004 -0.00 9.70
13790 329. D(H 32,C 21,C 20,C 23) -64.31 0.000006 -0.02 -64.34
13791 330. D(H 32,C 21,C 20,N 13) 176.21 0.000003 -0.01 176.20
13792 331. D(H 31,C 21,C 20,C 23) 54.20 -0.000008 -0.02 54.17
13793 332. D(H 31,C 21,C 20,C 22) 175.55 -0.000012 -0.01 175.54
13794 333. D(H 31,C 21,C 20,N 13) -65.28 -0.000010 -0.01 -65.29
13795 334. D(H 30,C 21,C 20,C 23) 176.99 0.000013 -0.03 176.96
13796 335. D(H 32,C 21,C 20,C 22) 57.04 0.000002 -0.01 57.03
13797 336. D(H 30,C 21,C 20,C 22) -61.65 0.000009 -0.02 -61.66
13798 337. D(H 30,C 21,C 20,N 13) 57.52 0.000010 -0.02 57.50
13799 338. D(H 28,C 22,C 20,C 23) 65.00 -0.000004 0.01 65.01
13800 339. D(H 28,C 22,C 20,C 21) -55.78 0.000015 -0.01 -55.79
13801 340. D(H 28,C 22,C 20,N 13) -177.15 0.000002 -0.00 -177.15
13802 341. D(H 27,C 22,C 20,C 23) -175.91 -0.000016 0.02 -175.89
13803 342. D(H 27,C 22,C 20,C 21) 63.32 0.000002 -0.00 63.31
13804 343. D(H 29,C 22,C 20,N 13) 63.52 0.000005 -0.00 63.52
13805 344. D(H 27,C 22,C 20,N 13) -58.05 -0.000010 0.00 -58.05
13806 345. D(H 29,C 22,C 20,C 23) -54.33 -0.000002 0.01 -54.32
13807 346. D(H 29,C 22,C 20,C 21) -175.11 0.000017 -0.01 -175.12
13808 347. D(H 26,C 23,C 20,C 22) 57.68 0.000003 -0.01 57.67
13809 348. D(H 26,C 23,C 20,C 21) 177.64 -0.000015 0.01 177.66
13810 349. D(H 26,C 23,C 20,N 13) -60.46 -0.000003 0.00 -60.46
13811 350. D(H 25,C 23,C 20,C 22) 178.40 0.000014 -0.01 178.39
13812 351. D(H 25,C 23,C 20,C 21) -61.63 -0.000004 0.01 -61.62
13813 352. D(H 25,C 23,C 20,N 13) 60.26 0.000008 0.00 60.26
13814 353. D(H 24,C 23,C 20,C 22) -62.07 0.000006 -0.01 -62.08
13815 354. D(H 24,C 23,C 20,C 21) 57.90 -0.000012 0.02 57.91
13816 355. D(H 24,C 23,C 20,N 13) 179.79 0.000001 0.01 179.79
13817 356. D(C 50,C 48,C 47,C 55) 0.00 -0.000002 0.01 0.01
13818 357. D(C 50,C 48,C 47,H 46) 180.00 -0.000002 0.01 180.01
13819 358. D(H 49,C 48,C 47,C 55) -180.00 -0.000002 0.00 -180.00
13820 359. D(H 49,C 48,C 47,H 46) -0.00 -0.000002 0.01 0.01
13821 360. D(C 51,C 50,C 48,H 49) -180.00 0.000003 -0.00 -180.00
13822 361. D(B 8,C 50,C 48,H 49) 0.01 -0.000003 0.01 0.02
13823 362. D(B 8,C 50,C 48,C 47) -179.99 -0.000003 0.01 -179.99
13824 363. D(C 51,C 50,B 8,C 65) -179.98 -0.000010 0.07 -179.91
13825 364. D(C 51,C 50,B 8,N 14) 59.02 -0.000036 0.08 59.10
13826 365. D(C 51,C 50,B 8,N 2) -58.99 0.000015 0.06 -58.93
13827 366. D(C 48,C 50,B 8,C 65) 0.02 -0.000003 0.05 0.07
13828 367. D(C 51,C 50,C 48,C 47) 0.01 0.000003 -0.01 -0.00
13829 368. D(C 48,C 50,B 8,N 14) -120.98 -0.000030 0.06 -120.92
13830 369. D(C 48,C 50,B 8,N 2) 121.01 0.000022 0.04 121.05
13831 370. D(C 53,C 51,C 50,C 48) -0.01 -0.000001 0.01 -0.00
13832 371. D(C 53,C 51,C 50,B 8) 179.99 0.000005 -0.01 179.98
13833 372. D(H 52,C 51,C 50,C 48) -179.99 -0.000005 0.01 -179.98
13834 373. D(H 52,C 51,C 50,B 8) 0.01 0.000001 -0.00 0.00
13835 374. D(C 55,C 53,C 51,H 52) 179.99 0.000003 -0.00 179.99
13836 375. D(C 55,C 53,C 51,C 50) 0.01 -0.000001 -0.00 0.01
13837 376. D(H 54,C 53,C 51,H 52) -0.01 0.000003 -0.00 -0.02
13838 377. D(H 54,C 53,C 51,C 50) -179.99 -0.000001 -0.00 -179.99
13839 378. D(H 56,C 55,C 53,H 54) -0.00 0.000000 -0.00 -0.00
13840 379. D(H 56,C 55,C 53,C 51) 180.00 0.000000 -0.00 180.00
13841 380. D(C 47,C 55,C 53,H 54) -180.00 0.000002 -0.00 -180.00
13842 381. D(C 47,C 55,C 53,C 51) -0.00 0.000002 -0.00 -0.00
13843 382. D(H 56,C 55,C 47,C 48) 180.00 0.000001 -0.00 180.00
13844 383. D(H 56,C 55,C 47,H 46) 0.00 0.000001 -0.01 -0.01
13845 384. D(C 53,C 55,C 47,C 48) -0.00 -0.000001 0.00 -0.00
13846 385. D(C 53,C 55,C 47,H 46) -180.00 -0.000001 -0.01 -180.01
13847 386. D(C 61,C 59,C 58,C 66) -0.04 -0.000000 0.01 -0.03
13848 387. D(C 61,C 59,C 58,H 57) 179.37 0.000007 -0.01 179.37
13849 388. D(H 60,C 59,C 58,C 66) -179.80 0.000002 0.00 -179.80
13850 389. D(H 60,C 59,C 58,H 57) -0.38 0.000009 -0.02 -0.40
13851 390. D(C 63,C 61,C 59,H 60) 179.80 -0.000003 -0.00 179.80
13852 391. D(C 63,C 61,C 59,C 58) 0.04 -0.000001 -0.01 0.03
13853 392. D(H 62,C 61,C 59,H 60) 0.39 -0.000008 0.02 0.40
13854 393. D(H 62,C 61,C 59,C 58) -179.37 -0.000006 0.01 -179.37
13855 394. D(C 65,C 63,C 61,H 62) 179.74 -0.000004 0.01 179.75
13856 395. D(C 65,C 63,C 61,C 59) 0.33 -0.000009 0.03 0.36
13857 396. D(H 64,C 63,C 61,H 62) -1.23 0.000014 -0.07 -1.30
13858 397. D(H 64,C 63,C 61,C 59) 179.36 0.000009 -0.05 179.31
13859 398. D(C 66,C 65,C 63,C 61) -0.67 0.000019 -0.04 -0.71
13860 399. D(B 8,C 65,C 63,H 64) -12.20 -0.000005 0.06 -12.14
13861 400. D(B 8,C 65,C 63,C 61) 166.83 0.000013 -0.02 166.82
13862 401. D(Mn 0,C 65,C 63,C 61) -103.90 -0.000021 0.02 -103.88
13863 402. D(C 66,C 65,B 8,C 50) 83.46 0.000004 0.01 83.47
13864 403. D(C 66,C 65,B 8,N 14) -153.59 0.000004 0.01 -153.58
13865 404. D(C 63,C 65,B 8,C 50) -83.49 0.000010 -0.02 -83.51
13866 405. D(C 63,C 65,B 8,N 14) 39.46 0.000010 -0.01 39.44
13867 406. D(C 63,C 65,B 8,N 2) 153.57 -0.000013 -0.02 153.55
13868 407. D(Mn 0,C 65,B 8,C 50) -179.99 -0.000003 -0.01 -180.00
13869 408. D(Mn 0,C 65,B 8,N 14) -57.05 -0.000003 0.00 -57.05
13870 409. D(Mn 0,C 65,B 8,N 2) 57.06 -0.000026 -0.01 57.06
13871 410. D(C 66,C 65,Mn 0,C 43) -13.07 0.000004 0.02 -13.05
13872 411. D(C 66,C 65,Mn 0,C 42) -105.50 -0.000009 -0.00 -105.50
13873 412. D(C 66,C 65,Mn 0,C 15) 164.89 0.000011 -0.01 164.88
13874 413. D(C 66,C 65,Mn 0,C 3) 76.55 -0.000021 0.03 76.58
13875 414. D(C 63,C 65,Mn 0,C 43) 105.47 0.000000 0.00 105.47
13876 415. D(C 66,C 65,B 8,N 2) -39.48 -0.000020 0.01 -39.47
13877 416. D(C 63,C 65,Mn 0,C 42) 13.04 -0.000013 -0.01 13.03
13878 417. D(C 63,C 65,Mn 0,C 15) -76.58 0.000007 -0.02 -76.60
13879 418. D(C 63,C 65,Mn 0,C 3) -164.91 -0.000025 0.01 -164.90
13880 419. D(Mn 0,C 65,C 63,H 64) 77.07 -0.000039 0.10 77.16
13881 420. D(B 8,C 65,Mn 0,C 43) -133.79 0.000016 0.01 -133.79
13882 421. D(B 8,C 65,Mn 0,C 42) 133.78 0.000003 -0.01 133.77
13883 422. D(B 8,C 65,Mn 0,C 15) 44.16 0.000023 -0.02 44.14
13884 423. D(C 66,C 65,C 63,H 64) -179.70 0.000001 0.04 -179.66
13885 424. D(B 8,C 65,Mn 0,C 3) -44.17 -0.000009 0.02 -44.16
13886 425. D(H 67,C 66,C 65,C 63) 179.69 -0.000002 -0.03 179.66
13887 426. D(H 67,C 66,C 65,B 8) 12.19 -0.000001 -0.06 12.13
13888 427. D(H 67,C 66,C 65,Mn 0) -77.09 0.000047 -0.09 -77.18
13889 428. D(C 58,C 66,C 65,C 63) 0.67 -0.000020 0.04 0.71
13890 429. D(C 58,C 66,C 65,B 8) -166.83 -0.000018 0.02 -166.82
13891 430. D(C 58,C 66,C 65,Mn 0) 103.88 0.000030 -0.02 103.86
13892 431. D(H 67,C 66,C 58,C 59) -179.36 -0.000006 0.05 -179.31
13893 432. D(H 67,C 66,C 58,H 57) 1.23 -0.000013 0.07 1.30
13894 433. D(C 65,C 66,C 58,C 59) -0.33 0.000011 -0.03 -0.36
13895 434. D(C 65,C 66,C 58,H 57) -179.74 0.000004 -0.01 -179.75
13896 435. D(O 69,C 68,C 65,C 66) -58.98 0.000034 -0.10 -59.08
13897 436. D(O 69,C 68,C 65,C 63) 59.10 0.000029 -0.11 58.99
13898 437. D(O 69,C 68,C 65,B 8) -179.94 0.000046 -0.11 -180.04
13899 438. D(O 69,C 68,Mn 0,C 43) -46.36 -0.000025 -0.01 -46.37
13900 439. D(O 69,C 68,Mn 0,C 42) 46.35 -0.000014 0.01 46.36
13901 440. D(O 69,C 68,Mn 0,C 15) 135.09 -0.000026 0.01 135.10
13902 441. D(O 69,C 68,Mn 0,C 3) -135.09 -0.000004 -0.02 -135.11
13903 ----------------------------------------------------------------------------
13904
13905 *************************************************************
13906 * GEOMETRY OPTIMIZATION CYCLE 10 *
13907 *************************************************************
13908---------------------------------
13909CARTESIAN COORDINATES (ANGSTROEM)
13910---------------------------------
13911 Mn 1.168727 0.000675 0.755856
13912 N 0.674431 -2.641020 -1.206238
13913 N -0.932424 -1.252030 -0.760089
13914 C 0.405724 -1.445302 -0.577041
13915 C -0.498395 -3.169851 -1.742476
13916 H -0.518317 -4.107029 -2.272650
13917 C -1.497307 -2.299224 -1.458039
13918 H -2.549694 -2.342224 -1.686492
13919 B -1.639054 -0.000141 -0.138164
13920 C 1.941512 -3.436252 -1.352979
13921 C 3.153856 -2.654073 -0.877573
13922 C 2.128099 -3.770227 -2.842769
13923 C 1.786915 -4.718456 -0.520671
13924 N 0.672902 2.642083 -1.206049
13925 N -0.933278 1.252437 -0.759643
13926 C 0.404769 1.446348 -0.576741
13927 C -0.500223 3.170482 -1.742058
13928 H -0.520601 4.107667 -2.272197
13929 C -1.498756 2.299404 -1.457536
13930 H -2.551237 2.341919 -1.685745
13931 C 1.939850 3.437460 -1.353090
13932 C 3.152180 2.655580 -0.877028
13933 C 2.126564 3.770583 -2.843063
13934 C 1.785028 4.720119 -0.521500
13935 H 2.694653 5.323764 -0.603150
13936 H 1.623996 4.476386 0.533353
13937 H 0.942112 5.324928 -0.870024
13938 H 2.163381 2.853439 -3.439843
13939 H 3.072120 4.306297 -2.972404
13940 H 1.328007 4.408013 -3.232148
13941 H 3.251960 1.712864 -1.418060
13942 H 3.109393 2.459598 0.193648
13943 H 4.046139 3.256451 -1.071383
13944 H 2.696539 -5.322131 -0.602144
13945 H 0.943938 -5.323459 -0.868714
13946 H 1.626063 -4.474124 0.534063
13947 H 3.253505 -1.711617 -1.419098
13948 H 4.047829 -3.254993 -1.071723
13949 H 3.111191 -2.457545 0.192967
13950 H 2.164555 -2.853448 -3.440127
13951 H 1.329687 -4.408158 -3.231336
13952 H 3.073798 -4.305736 -2.971899
13953 C 1.522935 1.304882 1.954377
13954 C 1.523855 -1.303462 1.954227
13955 O 1.839897 2.120282 2.719021
13956 O 1.841384 -2.118828 2.718682
13957 H -6.289589 0.000268 1.069241
13958 C -5.565293 -0.000601 0.258097
13959 C -4.197227 0.000155 0.545684
13960 H -3.882171 0.001525 1.586890
13961 C -3.224599 -0.000709 -0.466227
13962 C -3.694939 -0.002477 -1.795137
13963 H -2.980101 -0.003516 -2.616191
13964 C -5.057355 -0.003407 -2.097375
13965 H -5.383456 -0.004873 -3.134769
13966 C -6.001187 -0.002417 -1.067132
13967 H -7.063676 -0.003075 -1.296517
13968 H -1.325842 -2.151937 4.133863
13969 C -1.333205 -1.209751 3.592726
13970 C -1.337158 -0.000998 4.291777
13971 H -1.339440 -0.001246 5.378594
13972 C -1.333279 1.208061 3.593303
13973 H -1.325953 2.150027 4.134818
13974 C -1.326037 1.203050 2.199419
13975 H -1.334516 2.150278 1.665492
13976 C -1.329930 -0.000375 1.456853
13977 C -1.325963 -1.204190 2.198853
13978 H -1.334422 -2.151093 1.664328
13979 C 2.899485 0.001610 0.429458
13980 O 4.066310 0.002250 0.385302
13981
13982----------------------------
13983CARTESIAN COORDINATES (A.U.)
13984----------------------------
13985 NO LB ZA FRAG MASS X Y Z
13986 0 Mn 25.0000 0 54.940 2.208574 0.001275 1.428360
13987 1 N 7.0000 0 14.007 1.274491 -4.990805 -2.279460
13988 2 N 7.0000 0 14.007 -1.762027 -2.365994 -1.436361
13989 3 C 6.0000 0 12.011 0.766707 -2.731224 -1.090449
13990 4 C 6.0000 0 12.011 -0.941830 -5.990150 -3.292803
13991 5 H 1.0000 0 1.008 -0.979476 -7.761160 -4.294686
13992 6 C 6.0000 0 12.011 -2.829501 -4.344903 -2.755294
13993 7 H 1.0000 0 1.008 -4.818223 -4.426161 -3.187008
13994 8 B 5.0000 0 10.810 -3.097362 -0.000266 -0.261092
13995 9 C 6.0000 0 12.011 3.668926 -6.493576 -2.556759
13996 10 C 6.0000 0 12.011 5.959924 -5.015471 -1.658372
13997 11 C 6.0000 0 12.011 4.021524 -7.124697 -5.372055
13998 12 C 6.0000 0 12.011 3.376781 -8.916590 -0.983925
13999 13 N 7.0000 0 14.007 1.271600 4.992814 -2.279102
14000 14 N 7.0000 0 14.007 -1.763639 2.366763 -1.435517
14001 15 C 6.0000 0 12.011 0.764903 2.733202 -1.089883
14002 16 C 6.0000 0 12.011 -0.945284 5.991342 -3.292013
14003 17 H 1.0000 0 1.008 -0.983793 7.762366 -4.293830
14004 18 C 6.0000 0 12.011 -2.832239 4.345243 -2.754345
14005 19 H 1.0000 0 1.008 -4.821139 4.425585 -3.185597
14006 20 C 6.0000 0 12.011 3.665785 6.495858 -2.556969
14007 21 C 6.0000 0 12.011 5.956758 5.018318 -1.657342
14008 22 C 6.0000 0 12.011 4.018624 7.125369 -5.372611
14009 23 C 6.0000 0 12.011 3.373214 8.919732 -0.985492
14010 24 H 1.0000 0 1.008 5.092156 10.060456 -1.139787
14011 25 H 1.0000 0 1.008 3.068907 8.459143 1.007891
14012 26 H 1.0000 0 1.008 1.780333 10.062655 -1.644108
14013 27 H 1.0000 0 1.008 4.088197 5.392218 -6.500361
14014 28 H 1.0000 0 1.008 5.805466 8.137721 -5.617029
14015 29 H 1.0000 0 1.008 2.509570 8.329937 -6.107875
14016 30 H 1.0000 0 1.008 6.145314 3.236844 -2.679746
14017 31 H 1.0000 0 1.008 5.875902 4.647967 0.365942
14018 32 H 1.0000 0 1.008 7.646095 6.153800 -2.024620
14019 33 H 1.0000 0 1.008 5.095720 -10.057371 -1.137887
14020 34 H 1.0000 0 1.008 1.783783 -10.059879 -1.641631
14021 35 H 1.0000 0 1.008 3.072814 -8.454870 1.009234
14022 36 H 1.0000 0 1.008 6.148233 -3.234488 -2.681706
14023 37 H 1.0000 0 1.008 7.649289 -6.151045 -2.025263
14024 38 H 1.0000 0 1.008 5.879300 -4.644088 0.364655
14025 39 H 1.0000 0 1.008 4.090417 -5.392235 -6.500898
14026 40 H 1.0000 0 1.008 2.512745 -8.330211 -6.106340
14027 41 H 1.0000 0 1.008 5.808637 -8.136662 -5.616075
14028 42 C 6.0000 0 12.011 2.877931 2.465869 3.693238
14029 43 C 6.0000 0 12.011 2.879670 -2.463186 3.692954
14030 44 O 8.0000 0 15.999 3.476902 4.006753 5.138205
14031 45 O 8.0000 0 15.999 3.479711 -4.004004 5.137564
14032 46 H 1.0000 0 1.008 -11.885601 0.000507 2.020573
14033 47 C 6.0000 0 12.011 -10.516879 -0.001135 0.487732
14034 48 C 6.0000 0 12.011 -7.931609 0.000293 1.031193
14035 49 H 1.0000 0 1.008 -7.336240 0.002883 2.998787
14036 50 C 6.0000 0 12.011 -6.093609 -0.001340 -0.881041
14037 51 C 6.0000 0 12.011 -6.982422 -0.004681 -3.392318
14038 52 H 1.0000 0 1.008 -5.631575 -0.006645 -4.943885
14039 53 C 6.0000 0 12.011 -9.557016 -0.006439 -3.963464
14040 54 H 1.0000 0 1.008 -10.173258 -0.009208 -5.923855
14041 55 C 6.0000 0 12.011 -11.340599 -0.004567 -2.016587
14042 56 H 1.0000 0 1.008 -13.348413 -0.005810 -2.450061
14043 57 H 1.0000 0 1.008 -2.505479 -4.066571 7.811870
14044 58 C 6.0000 0 12.011 -2.519392 -2.286099 6.789267
14045 59 C 6.0000 0 12.011 -2.526862 -0.001886 8.110283
14046 60 H 1.0000 0 1.008 -2.531174 -0.002355 10.164070
14047 61 C 6.0000 0 12.011 -2.519533 2.282905 6.790358
14048 62 H 1.0000 0 1.008 -2.505688 4.062961 7.813674
14049 63 C 6.0000 0 12.011 -2.505846 2.273436 4.156299
14050 64 H 1.0000 0 1.008 -2.521869 4.063437 3.147324
14051 65 C 6.0000 0 12.011 -2.513204 -0.000709 2.753053
14052 66 C 6.0000 0 12.011 -2.505706 -2.275590 4.155229
14053 67 H 1.0000 0 1.008 -2.521693 -4.064976 3.145124
14054 68 C 6.0000 0 12.011 5.479233 0.003042 0.811558
14055 69 O 8.0000 0 15.999 7.684212 0.004252 0.728116
14056
14057--------------------------------
14058INTERNAL COORDINATES (ANGSTROEM)
14059--------------------------------
14060 Mn 0 0 0 0.000000000000 0.00000000 0.00000000
14061 N 1 0 0 3.327565560084 0.00000000 0.00000000
14062 N 2 1 0 2.170328713965 58.71401150 0.00000000
14063 C 3 2 1 1.364368580499 37.88685276 5.71695403
14064 C 2 1 3 1.393820455573 130.77223366 351.58310093
14065 H 5 2 1 1.076932640234 122.35341055 187.40338944
14066 C 5 2 1 1.355257193028 107.20069791 7.42007301
14067 H 7 5 2 1.077755578830 130.51118439 180.63727848
14068 B 3 2 1 1.566315165174 157.99540273 0.99832615
14069 C 2 1 3 1.503136722500 110.63097454 179.99408626
14070 C 10 2 1 1.519076713374 111.70242347 345.58377173
14071 C 10 2 1 1.538125512158 108.16083156 226.18513094
14072 C 10 2 1 1.536451586830 107.68612407 106.34993631
14073 N 1 2 3 3.327454117367 105.09399929 296.01748448
14074 N 9 3 2 1.566303622247 106.16104546 63.34654993
14075 C 15 9 3 1.364340316532 120.15785637 300.01710294
14076 C 14 1 2 1.393819023200 130.77553214 72.41550451
14077 H 17 14 1 1.076930269205 122.35353454 172.59512960
14078 C 17 14 1 1.355285530853 107.20069736 352.57471528
14079 H 19 17 14 1.077776641791 130.51686071 179.36006102
14080 C 14 1 2 1.503131063937 110.61761243 244.01627508
14081 C 21 14 1 1.519117244637 111.69401220 14.37519647
14082 C 21 14 1 1.538133387433 108.16034601 133.77238669
14083 C 21 14 1 1.536465101655 107.68959475 253.61154076
14084 H 24 21 14 1.094747639553 109.64694474 179.79232493
14085 H 24 21 14 1.094555824984 110.52001140 60.26004491
14086 H 24 21 14 1.094427013382 111.50536942 299.53795574
14087 H 23 21 14 1.094830862521 110.52870420 301.95086898
14088 H 23 21 14 1.094437811805 108.98786374 182.85056827
14089 H 23 21 14 1.093342334485 112.47804888 63.52104442
14090 H 22 21 14 1.091505989746 111.23235468 57.50076043
14091 H 22 21 14 1.089305256204 111.67093078 294.70977882
14092 H 22 21 14 1.094523786974 108.27680323 176.20025296
14093 H 13 10 2 1.094749285382 109.64917212 180.19908612
14094 H 13 10 2 1.094428273892 111.50343628 60.45202717
14095 H 13 10 2 1.094548224467 110.51805951 299.73227519
14096 H 11 10 2 1.091513409027 111.23434950 302.50165784
14097 H 11 10 2 1.094526259104 108.27858508 183.79876716
14098 H 11 10 2 1.089265416422 111.66736948 65.29048724
14099 H 12 10 2 1.094829114125 110.52961641 58.04262915
14100 H 12 10 2 1.093343544388 112.47805433 296.47063018
14101 H 12 10 2 1.094436736629 108.98642569 177.14279199
14102 C 1 2 3 1.806342529534 173.49384786 130.32937550
14103 C 1 2 3 1.806373058008 81.21248242 117.64718024
14104 O 43 1 44 1.161904520872 175.44307521 70.90719055
14105 O 44 1 2 1.161910781169 175.44415774 107.59292449
14106 H 9 3 2 4.804717363585 122.44653851 211.04532380
14107 C 47 9 3 1.087456252767 33.68313472 288.80309533
14108 C 48 47 9 1.397966797326 119.89109687 0.00000000
14109 H 49 48 47 1.087828649992 118.70670060 0.00000000
14110 C 49 48 47 1.403555574612 121.99442207 180.00969387
14111 C 51 49 48 1.409690117905 116.64369820 0.00000000
14112 H 52 51 49 1.088633659316 119.46578043 180.01883502
14113 C 52 51 49 1.395538307087 121.99822645 0.00000000
14114 H 54 52 51 1.087442308888 119.95824067 180.00623621
14115 C 48 47 9 1.395076242281 120.03027883 180.00023468
14116 H 56 48 47 1.086968719440 120.38990646 0.00000000
14117 H 46 44 1 3.469172184734 91.46643381 155.96475316
14118 C 58 46 44 1.086553342817 78.15574826 342.43564379
14119 C 59 58 46 1.396342706898 120.08792933 249.14738655
14120 H 60 59 58 1.086819863070 120.02895058 359.60008433
14121 C 60 59 58 1.396318799456 119.94233461 179.36820952
14122 H 62 60 59 1.086549964962 120.09164695 180.63314224
14123 C 62 60 59 1.393911567285 119.80945604 0.02692118
14124 H 64 62 60 1.087377648221 119.19874738 179.30895184
14125 C 64 62 60 1.414090643006 121.88077817 0.35810953
14126 C 59 58 46 1.393902873277 120.09565319 68.54080657
14127 H 67 59 58 1.087387764760 119.21201169 1.29845205
14128 C 1 2 3 1.761266965458 92.12732040 203.26055914
14129 O 69 1 2 1.167659864809 171.48738588 232.59033744
14130
14131---------------------------
14132INTERNAL COORDINATES (A.U.)
14133---------------------------
14134 Mn 0 0 0 0.000000000000 0.00000000 0.00000000
14135 N 1 0 0 6.288187601227 0.00000000 0.00000000
14136 N 2 1 0 4.101326889980 58.71401150 0.00000000
14137 C 3 2 1 2.578282962871 37.88685276 5.71695403
14138 C 2 1 3 2.633938940890 130.77223366 351.58310093
14139 H 5 2 1 2.035107754722 122.35341055 187.40338944
14140 C 5 2 1 2.561064935849 107.20069791 7.42007301
14141 H 7 5 2 2.036662883294 130.51118439 180.63727848
14142 B 3 2 1 2.959906701587 157.99540273 0.99832615
14143 C 2 1 3 2.840516747365 110.63097454 179.99408626
14144 C 10 2 1 2.870638964695 111.70242347 345.58377173
14145 C 10 2 1 2.906635977575 108.16083156 226.18513094
14146 C 10 2 1 2.903472717137 107.68612407 106.34993631
14147 N 1 2 3 6.287977005012 105.09399929 296.01748448
14148 N 9 3 2 2.959884888616 106.16104546 63.34654993
14149 C 15 9 3 2.578229551713 120.15785637 300.01710294
14150 C 14 1 2 2.633936234098 130.77553214 72.41550451
14151 H 17 14 1 2.035103274128 122.35353454 172.59512960
14152 C 17 14 1 2.561118486579 107.20069736 352.57471528
14153 H 19 17 14 2.036702686523 130.51686071 179.36006102
14154 C 14 1 2 2.840506054230 110.61761243 244.01627508
14155 C 21 14 1 2.870715557681 111.69401220 14.37519647
14156 C 21 14 1 2.906650859689 108.16034601 133.77238669
14157 C 21 14 1 2.903498256456 107.68959475 253.61154076
14158 H 24 21 14 2.068773224511 109.64694474 179.79232493
14159 H 24 21 14 2.068410747508 110.52001140 60.26004491
14160 H 24 21 14 2.068167328858 111.50536942 299.53795574
14161 H 23 21 14 2.068930493130 110.52870420 301.95086898
14162 H 23 21 14 2.068187734920 108.98786374 182.85056827
14163 H 23 21 14 2.066117582799 112.47804888 63.52104442
14164 H 22 21 14 2.062647394155 111.23235468 57.50076043
14165 H 22 21 14 2.058488610466 111.67093078 294.70977882
14166 H 22 21 14 2.068350204442 108.27680323 176.20025296
14167 H 13 10 2 2.068776334677 109.64917212 180.19908612
14168 H 13 10 2 2.068169710876 111.50343628 60.45202717
14169 H 13 10 2 2.068396384613 110.51805951 299.73227519
14170 H 11 10 2 2.062661414564 111.23434950 302.50165784
14171 H 11 10 2 2.068354876091 108.27858508 183.79876716
14172 H 11 10 2 2.058413324189 111.66736948 65.29048724
14173 H 12 10 2 2.068927189140 110.52961641 58.04262915
14174 H 12 10 2 2.066119869184 112.47805433 296.47063018
14175 H 12 10 2 2.068185703132 108.98642569 177.14279199
14176 C 1 2 3 3.413492684874 173.49384786 130.32937550
14177 C 1 2 3 3.413550375329 81.21248242 117.64718024
14178 O 43 1 44 2.195681338212 175.44307521 70.90719055
14179 O 44 1 2 2.195693168459 175.44415774 107.59292449
14180 H 9 3 2 9.079599968072 122.44653851 211.04532380
14181 C 47 9 3 2.054994500351 33.68313472 288.80309533
14182 C 48 47 9 2.641774391261 119.89109687 0.00000000
14183 H 49 48 47 2.055698229119 118.70670060 0.00000000
14184 C 49 48 47 2.652335649755 121.99442207 180.00969387
14185 C 51 49 48 2.663928256535 116.64369820 0.00000000
14186 H 52 51 49 2.057219476276 119.46578043 180.01883502
14187 C 52 51 49 2.637185209790 121.99822645 0.00000000
14188 H 54 52 51 2.054968150236 119.95824067 180.00623621
14189 C 48 47 9 2.636312033851 120.03027883 180.00023468
14190 H 56 48 47 2.054073195880 120.38990646 0.00000000
14191 H 46 44 1 6.555785340564 91.46643381 155.96475316
14192 C 58 46 44 2.053288247820 78.15574826 342.43564379
14193 C 59 58 46 2.638705305135 120.08792933 249.14738655
14194 H 60 59 58 2.053791898108 120.02895058 359.60008433
14195 C 60 59 58 2.638660126617 119.94233461 179.36820952
14196 H 62 60 59 2.053281864599 120.09164695 180.63314224
14197 C 62 60 59 2.634111117074 119.80945604 0.02692118
14198 H 64 62 60 2.054845959284 119.19874738 179.30895184
14199 C 64 62 60 2.672244043822 121.88077817 0.35810953
14200 C 59 58 46 2.634094687779 120.09565319 68.54080657
14201 H 67 59 58 2.054865076773 119.21201169 1.29845205
14202 C 1 2 3 3.328312213437 92.12732040 203.26055914
14203 O 69 1 2 2.206557362061 171.48738588 232.59033744
14204
14205
14206
14207 ************************************************************
14208 * Program running with 16 parallel MPI-processes *
14209 * working on a common directory *
14210 ************************************************************
14211 One Electron integrals ... done
14212 Pre-screening matrix ... done
14213
14214
14215 ************************************************************
14216 * Program running with 16 parallel MPI-processes *
14217 * working on a common directory *
14218 ************************************************************
14219
14220Diagonalization of the overlap matrix:
14221Smallest eigenvalue ... 4.368e-06
14222Time for diagonalization ... 0.307 sec
14223Threshold for overlap eigenvalues ... 1.000e-08
14224Number of eigenvalues below threshold ... 0
14225Time for construction of square roots ... 0.274 sec
14226Total time needed ... 0.590 sec
14227
14228-------------------
14229DFT GRID GENERATION
14230-------------------
14231
14232General Integration Accuracy IntAcc ... 5.010
14233Radial Grid Type RadialGrid ... Gauss-Chebyshev
14234Angular Grid (max. acc.) AngularGrid ... Lebedev-434
14235Angular grid pruning method GridPruning ... 3 (G Style)
14236Weight generation scheme WeightScheme... Becke
14237Basis function cutoff BFCut ... 1.0000e-11
14238Integration weight cutoff WCut ... 1.0000e-14
14239Grids for H and He will be reduced by one unit
14240
14241# of grid points (after initial pruning) ... 625848 ( 0.0 sec)
14242# of grid points (after weights+screening) ... 521474 ( 1.6 sec)
14243nearest neighbour list constructed ... 0.0 sec
14244Grid point re-assignment to atoms done ... 0.1 sec
14245Grid point division into batches done ... 3.2 sec
14246Reduced shell lists constructed in 4.7 sec
14247
14248Total number of grid points ... 521474
14249Total number of batches ... 8185
14250Average number of points per batch ... 63
14251Average number of grid points per atom ... 7450
14252Average number of shells per batch ... 273.38 (49.71%)
14253Average number of basis functions per batch ... 681.72 (49.26%)
14254Average number of large shells per batch ... 177.31 (64.86%)
14255Average number of large basis fcns per batch ... 439.35 (64.45%)
14256Maximum spatial batch extension ... 5.12, 4.63, 7.73 au
14257Average spatial batch extension ... 0.06, 0.06, 0.06 au
14258
14259Time for grid setup = 6.348 sec
14260
14261
14262------------------------------------------------------------------------------
14263 CPCM SOLVATION MODEL
14264------------------------------------------------------------------------------
14265CPCM parameters:
14266 Epsilon ... 7.2500
14267 Refrac ... 1.4070
14268 Rsolv ... 1.3000
14269 Surface type ... GEPOL SES
14270 Epsilon function type ... CPCM
14271Solvent: ... THF
14272SMD-CDS solvent descriptors:
14273 Soln ... 1.4050
14274 Soln25 ... 1.4044
14275 Sola ... 0.0000
14276 Solb ... 0.4800
14277 Solg ... 39.4400
14278 Solc ... 0.0000
14279 Solh ... 0.0000
14280Radii:
14281 Radius for Mn used is 3.7228 Bohr (= 1.9700 Ang.)
14282 Radius for N used is 3.5716 Bohr (= 1.8900 Ang.)
14283 Radius for C used is 3.4960 Bohr (= 1.8500 Ang.)
14284 Radius for H used is 2.2677 Bohr (= 1.2000 Ang.)
14285 Radius for B used is 3.6283 Bohr (= 1.9200 Ang.)
14286 Radius for O used is 4.3350 Bohr (= 2.2940 Ang.)
14287Calculating surface ... done! ( 0.5s)
14288GEPOL surface points ... 2428
14289GEPOL Volume ... 4157.8982
14290GEPOL Surface-area ... 1710.3649
14291Calculating surface distance matrix ... done! ( 0.1s)
14292Performing Cholesky decomposition & store ... done! ( 0.3s)
14293Overall time for CPCM initialization ... 1.0s
14294--------------
14295SCF ITERATIONS
14296--------------
14297ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
14298 *** Starting incremental Fock matrix formation ***
14299 0 -2745.9935162576 0.000000000000 0.00044778 0.00000346 0.0016032 0.7000
14300 1 -2745.9935214928 -0.000005235250 0.00041060 0.00000303 0.0012095 0.7000
14301 ***Turning on DIIS***
14302 2 -2745.9935254647 -0.000003971836 0.00114727 0.00000786 0.0008773 0.0000
14303 3 -2745.9935351324 -0.000009667731 0.00049057 0.00000179 0.0000882 0.0000
14304 4 -2745.9935349492 0.000000183178 0.00017636 0.00000085 0.0004272 0.0000
14305 5 -2745.9935349348 0.000000014408 0.00027693 0.00000124 0.0004078 0.0000
14306 6 -2745.9935352023 -0.000000267538 0.00023837 0.00000130 0.0000331 0.0000
14307 7 -2745.9935352966 -0.000000094283 0.00045098 0.00000155 0.0000237 0.0000
14308 8 -2745.9935353898 -0.000000093122 0.00042015 0.00000172 0.0000058 0.0000
14309 9 -2745.9935353900 -0.000000000288 0.00025778 0.00000098 0.0000055 0.0000
14310 10 -2745.9935353828 0.000000007218 0.00023069 0.00000062 0.0000021 0.0000
14311 ***DIIS convergence achieved***
14312
14313 *****************************************************
14314 * SUCCESS *
14315 * SCF CONVERGED AFTER 11 CYCLES *
14316 *****************************************************
14317
14318
14319SMD CDS free energy correction energy : -8.11900 Kcal/mol
14320Total Energy after SMD CDS correction = -2746.006473856 Eh
14321Total Energy : -2746.00647386 Eh -74722.63498 eV
14322 Last Energy change ... -2.4423e-08 Tolerance : 1.0000e-08
14323 Last MAX-Density change ... 1.7998e-04 Tolerance : 1.0000e-07
14324 **** THE GBW FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.gbw) ****
14325 **** DENSITY FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.scfp.tmp) ****
14326 **** ENERGY FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.en.tmp) ****
14327Total SCF time: 0 days 0 hours 2 min 33 sec
14328
14329
14330-------------------------------------------------------------------------------
14331 DFT DISPERSION CORRECTION
14332
14333 DFTD3 V3.1 Rev 1
14334 USING Becke-Johnson damping
14335-------------------------------------------------------------------------------
14336------------------------- ----------------
14337Dispersion correction -0.156673820
14338------------------------- ----------------
14339
14340
14341------------------------- --------------------
14342FINAL SINGLE POINT ENERGY -2746.163147675569
14343------------------------- --------------------
14344
14345
14346
14347 ************************************************************
14348 * Program running with 16 parallel MPI-processes *
14349 * working on a common directory *
14350 ************************************************************
14351------------------------------------------------------------------------------
14352 ORCA SCF GRADIENT CALCULATION
14353------------------------------------------------------------------------------
14354
14355Gradient of the Kohn-Sham DFT energy:
14356Kohn-Sham wavefunction type ... RKS
14357Hartree-Fock exchange scaling ... 0.000
14358Number of operators ... 1
14359Number of atoms ... 70
14360Basis set dimensions ... 1384
14361Integral neglect threshold ... 2.5e-11
14362Integral primitive cutoff ... 2.5e-12
14363
14364Nuclear repulsion gradient ... done
14365One Electron Gradient ... done
14366Pre-screening matrix ... done
14367RI-J gradient ... done
14368Exchange-correlation gradient ... done
14369Dispersion correction ... done
14370
14371------------------
14372CARTESIAN GRADIENT
14373------------------
14374
14375 1 Mn : -0.000159852 -0.000013029 -0.000496849
14376 2 N : -0.000026011 0.000086665 -0.000051661
14377 3 N : 0.000047238 0.000000614 -0.000061001
14378 4 C : 0.000139455 0.000037300 0.000157491
14379 5 C : -0.000036754 -0.000113654 0.000009213
14380 6 H : -0.000016758 0.000001424 -0.000001147
14381 7 C : -0.000111647 -0.000004392 -0.000046522
14382 8 H : -0.000003923 0.000012221 -0.000013821
14383 9 B : -0.000096802 0.000000215 0.000145047
14384 10 C : 0.000063630 -0.000058238 -0.000013977
14385 11 C : -0.000149653 -0.000031544 -0.000014881
14386 12 C : -0.000070492 0.000051676 0.000120124
14387 13 C : -0.000051581 0.000142486 -0.000065652
14388 14 N : -0.000029476 -0.000110863 -0.000066236
14389 15 N : 0.000065039 -0.000016577 -0.000064505
14390 16 C : 0.000119824 0.000002329 0.000150441
14391 17 C : -0.000037509 0.000125033 0.000018583
14392 18 H : -0.000020339 -0.000006689 0.000003148
14393 19 C : -0.000111942 0.000016486 -0.000042888
14394 20 H : 0.000007596 -0.000003838 -0.000012091
14395 21 C : 0.000053480 0.000063839 -0.000024970
14396 22 C : -0.000137594 -0.000004596 -0.000010874
14397 23 C : -0.000069628 -0.000047583 0.000112770
14398 24 C : -0.000051836 -0.000136467 -0.000062632
14399 25 H : -0.000010509 0.000025386 0.000011994
14400 26 H : -0.000004781 0.000060708 0.000004304
14401 27 H : 0.000001378 0.000040694 0.000030373
14402 28 H : 0.000000212 0.000034053 -0.000053896
14403 29 H : -0.000006670 0.000005648 -0.000053730
14404 30 H : 0.000023489 0.000003814 -0.000058466
14405 31 H : 0.000047939 -0.000010035 0.000014664
14406 32 H : 0.000055229 -0.000032650 -0.000002996
14407 33 H : 0.000026172 -0.000022935 0.000014702
14408 34 H : -0.000010140 -0.000026084 0.000012055
14409 35 H : 0.000000248 -0.000040339 0.000029784
14410 36 H : -0.000004082 -0.000060293 0.000002453
14411 37 H : 0.000041771 -0.000005988 0.000005703
14412 38 H : 0.000029900 0.000018945 0.000015357
14413 39 H : 0.000053739 0.000002581 -0.000036462
14414 40 H : 0.000000125 -0.000034367 -0.000052755
14415 41 H : 0.000016087 -0.000005701 -0.000055667
14416 42 H : -0.000006775 -0.000005468 -0.000052771
14417 43 C : 0.000116858 -0.000158407 0.000457176
14418 44 C : 0.000104679 0.000178318 0.000470068
14419 45 O : -0.000112913 0.000072174 -0.000307804
14420 46 O : -0.000109686 -0.000083127 -0.000314111
14421 47 H : -0.000000712 0.000013024 0.000013237
14422 48 C : 0.000000220 -0.000013967 0.000051812
14423 49 C : -0.000030359 -0.000012558 -0.000040866
14424 50 H : -0.000004551 0.000002333 0.000004025
14425 51 C : 0.000105576 0.000013265 0.000163667
14426 52 C : -0.000045163 -0.000014448 -0.000071510
14427 53 H : -0.000000028 -0.000007628 0.000022216
14428 54 C : -0.000006665 -0.000005251 -0.000085471
14429 55 H : -0.000000806 0.000000598 0.000010189
14430 56 C : -0.000063768 0.000000157 -0.000000353
14431 57 H : -0.000004982 0.000000414 0.000012632
14432 58 H : -0.000005550 0.000009479 -0.000000679
14433 59 C : -0.000008028 -0.000046575 -0.000006236
14434 60 C : -0.000011833 0.000001928 0.000035478
14435 61 H : 0.000009872 0.000000491 -0.000006470
14436 62 C : -0.000006925 0.000045613 -0.000005481
14437 63 H : -0.000005397 -0.000008587 -0.000000447
14438 64 C : 0.000009980 0.000045638 0.000014555
14439 65 H : -0.000012407 -0.000009675 -0.000002525
14440 66 C : -0.000021893 0.000003410 -0.000071756
14441 67 C : -0.000000156 -0.000045266 0.000014298
14442 68 H : -0.000010042 0.000008227 -0.000002747
14443 69 C : 0.000069633 0.000044606 -0.000037358
14444 70 O : -0.000110258 0.000020130 -0.000022101
14445
14446Difference to translation invariance:
14447 : -0.0005875051 -0.0000049012 -0.0002648039
14448
14449Norm of the cartesian gradient ... 0.0012402718
14450RMS gradient ... 0.0000855869
14451MAX gradient ... 0.0004968491
14452
14453-------
14454TIMINGS
14455-------
14456
14457Total SCF gradient time ... 60.981 sec
14458
14459One electron gradient .... 2.440 sec ( 4.0%)
14460Prescreening matrices .... 0.839 sec ( 1.4%)
14461RI-J Coulomb gradient .... 10.671 sec ( 17.5%)
14462XC gradient .... 25.952 sec ( 42.6%)
14463CPCM gradient .... 20.068 sec ( 32.9%)
14464 A-Matrix (El+Nuc) .... 0.229 sec ( 0.4%)
14465 Potential .... 19.839 sec ( 32.5%)
14466------------------------------------------------------------------------------
14467 ORCA GEOMETRY RELAXATION STEP
14468------------------------------------------------------------------------------
14469
14470Reading the OPT-File .... done
14471Getting information on internals .... done
14472Copying old internal coords+grads .... done
14473Making the new internal coordinates .... (new redundants).... done
14474Validating the new internal coordinates .... (new redundants).... done
14475Calculating the B-matrix .... done
14476Calculating the G,G- and P matrices .... done
14477Transforming gradient to internals .... done
14478Projecting the internal gradient .... done
14479Number of atoms .... 70
14480Number of internal coordinates .... 441
14481Current Energy .... -2746.163147676 Eh
14482Current gradient norm .... 0.001240272 Eh/bohr
14483Maximum allowed component of the step .... 0.300
14484Current trust radius .... 0.300
14485Updating the Hessian (BFGS) .... done
14486Forming the augmented Hessian .... done
14487Diagonalizing the augmented Hessian .... done
14488Last element of RFO vector .... 0.999935021
14489Lowest eigenvalues of augmented Hessian:
14490 -0.000002708 0.004129560 0.006912541 0.008785582 0.009702981
14491Length of the computed step .... 0.011400441
14492The final length of the internal step .... 0.011400441
14493Converting the step to cartesian space:
14494 Initial RMS(Int)= 0.0005428781
14495Transforming coordinates:
14496 Iter 0: RMS(Cart)= 0.0028540265 RMS(Int)= 0.8462101972
14497 Iter 1: RMS(Cart)= 0.0000499354 RMS(Int)= 0.0000205745
14498 Iter 2: RMS(Cart)= 0.0000250168 RMS(Int)= 0.0000102755
14499 Iter 3: RMS(Cart)= 0.0000125027 RMS(Int)= 0.0000051354
14500 Iter 4: RMS(Cart)= 0.0000062486 RMS(Int)= 0.0000025666
14501 Iter 5: RMS(Cart)= 0.0000031229 RMS(Int)= 0.0000012827
14502 Iter 6: RMS(Cart)= 0.0000015607 RMS(Int)= 0.0000006411
14503 Iter 7: RMS(Cart)= 0.0000007800 RMS(Int)= 0.0000003204
14504 Iter 8: RMS(Cart)= 0.0000003898 RMS(Int)= 0.0000001601
14505 Iter 9: RMS(Cart)= 0.0000001948 RMS(Int)= 0.0000000800
14506 Iter 10: RMS(Cart)= 0.0000000974 RMS(Int)= 0.0000000400
14507done
14508Storing new coordinates .... done
14509
14510 .--------------------.
14511 ----------------------|Geometry convergence|-------------------------
14512 Item value Tolerance Converged
14513 ---------------------------------------------------------------------
14514 Energy change 0.0000037968 0.0000010000 NO
14515 RMS gradient 0.0000359723 0.0000300000 NO
14516 MAX gradient 0.0002437997 0.0001000000 NO
14517 RMS step 0.0005428781 0.0006000000 YES
14518 MAX step 0.0034962710 0.0010000000 NO
14519 ........................................................
14520 Max(Bonds) 0.0007 Max(Angles) 0.07
14521 Max(Dihed) 0.20 Max(Improp) 0.00
14522 ---------------------------------------------------------------------
14523
14524The optimization has not yet converged - more geometry cycles are needed
14525
14526
14527 ---------------------------------------------------------------------------
14528 Redundant Internal Coordinates
14529 (Angstroem and degrees)
14530
14531 Definition Value dE/dq Step New-Value
14532 ----------------------------------------------------------------------------
14533 1. B(C 3,Mn 0) 2.1094 -0.000038 0.0006 2.1101
14534 2. B(C 3,N 2) 1.3644 0.000046 -0.0000 1.3643
14535 3. B(C 3,N 1) 1.3776 0.000077 -0.0001 1.3775
14536 4. B(C 4,N 1) 1.3938 0.000085 -0.0000 1.3938
14537 5. B(H 5,C 4) 1.0769 -0.000002 0.0000 1.0770
14538 6. B(C 6,C 4) 1.3553 0.000023 -0.0000 1.3552
14539 7. B(C 6,N 2) 1.3794 0.000056 0.0001 1.3795
14540 8. B(H 7,C 6) 1.0778 -0.000004 0.0000 1.0778
14541 9. B(B 8,N 2) 1.5663 0.000031 -0.0002 1.5661
14542 10. B(C 9,N 1) 1.5031 0.000065 -0.0001 1.5030
14543 11. B(C 10,C 9) 1.5191 0.000003 -0.0001 1.5190
14544 12. B(C 11,C 9) 1.5381 0.000011 -0.0000 1.5381
14545 13. B(C 12,C 9) 1.5365 -0.000009 0.0000 1.5365
14546 14. B(N 14,B 8) 1.5663 0.000100 -0.0003 1.5660
14547 15. B(C 15,Mn 0) 2.1094 -0.000148 0.0007 2.1100
14548 16. B(C 15,N 14) 1.3643 0.000010 -0.0000 1.3643
14549 17. B(C 15,N 13) 1.3776 -0.000062 -0.0001 1.3775
14550 18. B(C 16,N 13) 1.3938 0.000080 -0.0000 1.3938
14551 19. B(H 17,C 16) 1.0769 -0.000009 0.0000 1.0770
14552 20. B(C 18,C 16) 1.3553 0.000071 -0.0001 1.3552
14553 21. B(C 18,N 14) 1.3795 0.000097 0.0000 1.3795
14554 22. B(H 19,C 18) 1.0778 -0.000015 0.0000 1.0778
14555 23. B(C 20,N 13) 1.5031 0.000036 -0.0001 1.5031
14556 24. B(C 21,C 20) 1.5191 0.000074 -0.0001 1.5190
14557 25. B(C 22,C 20) 1.5381 0.000023 -0.0000 1.5381
14558 26. B(C 23,C 20) 1.5365 0.000001 0.0000 1.5365
14559 27. B(H 24,C 23) 1.0947 0.000011 0.0000 1.0947
14560 28. B(H 25,C 23) 1.0946 -0.000004 0.0000 1.0946
14561 29. B(H 26,C 23) 1.0944 0.000003 -0.0000 1.0944
14562 30. B(H 27,C 22) 1.0948 -0.000003 0.0000 1.0948
14563 31. B(H 28,C 22) 1.0944 0.000013 -0.0000 1.0944
14564 32. B(H 29,C 22) 1.0933 -0.000005 0.0000 1.0934
14565 33. B(H 30,C 21) 1.0915 0.000002 -0.0000 1.0915
14566 34. B(H 31,C 21) 1.0893 0.000009 0.0000 1.0893
14567 35. B(H 32,C 21) 1.0945 0.000012 -0.0000 1.0945
14568 36. B(H 33,C 12) 1.0947 0.000012 0.0000 1.0948
14569 37. B(H 34,C 12) 1.0944 0.000004 -0.0000 1.0944
14570 38. B(H 35,C 12) 1.0945 -0.000006 0.0000 1.0946
14571 39. B(H 36,C 10) 1.0915 -0.000007 0.0000 1.0915
14572 40. B(H 37,C 10) 1.0945 0.000017 -0.0000 1.0945
14573 41. B(H 38,C 10) 1.0893 -0.000030 0.0001 1.0893
14574 42. B(H 39,C 11) 1.0948 -0.000003 0.0000 1.0948
14575 43. B(H 40,C 11) 1.0933 -0.000000 0.0000 1.0934
14576 44. B(H 41,C 11) 1.0944 0.000013 -0.0000 1.0944
14577 45. B(C 42,Mn 0) 1.8063 0.000049 0.0001 1.8064
14578 46. B(C 43,Mn 0) 1.8064 0.000046 0.0001 1.8065
14579 47. B(O 44,C 42) 1.1619 -0.000177 0.0000 1.1620
14580 48. B(O 45,C 43) 1.1619 -0.000173 0.0000 1.1620
14581 49. B(C 47,H 46) 1.0875 0.000002 0.0000 1.0875
14582 50. B(C 48,C 47) 1.3980 0.000006 0.0000 1.3980
14583 51. B(H 49,C 48) 1.0878 0.000003 0.0000 1.0878
14584 52. B(C 50,C 48) 1.4036 -0.000010 -0.0000 1.4035
14585 53. B(C 50,B 8) 1.6191 -0.000058 0.0003 1.6194
14586 54. B(C 51,C 50) 1.4097 0.000084 -0.0000 1.4097
14587 55. B(H 52,C 51) 1.0886 -0.000009 0.0000 1.0887
14588 56. B(C 53,C 51) 1.3955 0.000019 -0.0000 1.3955
14589 57. B(H 54,C 53) 1.0874 -0.000010 0.0000 1.0875
14590 58. B(C 55,C 53) 1.3972 0.000063 -0.0000 1.3972
14591 59. B(C 55,C 47) 1.3951 0.000060 -0.0001 1.3950
14592 60. B(H 56,C 55) 1.0870 -0.000006 0.0000 1.0870
14593 61. B(C 58,H 57) 1.0866 -0.000007 0.0000 1.0866
14594 62. B(C 59,C 58) 1.3963 0.000039 -0.0000 1.3963
14595 63. B(H 60,C 59) 1.0868 -0.000005 0.0000 1.0868
14596 64. B(C 61,C 59) 1.3963 0.000037 -0.0001 1.3963
14597 65. B(H 62,C 61) 1.0865 -0.000007 0.0000 1.0866
14598 66. B(C 63,C 61) 1.3939 0.000014 0.0000 1.3939
14599 67. B(H 64,C 63) 1.0874 -0.000008 0.0000 1.0874
14600 68. B(C 65,C 63) 1.4141 0.000049 0.0000 1.4141
14601 69. B(C 65,B 8) 1.6247 -0.000038 0.0000 1.6247
14602 70. B(C 65,Mn 0) 2.5951 -0.000007 -0.0006 2.5945
14603 71. B(C 66,C 65) 1.4141 0.000049 0.0000 1.4141
14604 72. B(C 66,C 58) 1.3939 0.000014 0.0000 1.3939
14605 73. B(H 67,C 66) 1.0874 -0.000007 0.0000 1.0874
14606 74. B(C 68,Mn 0) 1.7613 -0.000018 0.0001 1.7614
14607 75. B(O 69,C 68) 1.1677 -0.000102 0.0000 1.1677
14608 76. A(C 3,Mn 0,C 42) 170.10 0.000008 -0.00 170.10
14609 77. A(C 15,Mn 0,C 65) 79.76 0.000036 -0.01 79.75
14610 78. A(C 3,Mn 0,C 68) 103.81 -0.000041 0.02 103.83
14611 79. A(C 42,Mn 0,C 43) 92.44 0.000025 0.01 92.45
14612 80. A(C 43,Mn 0,C 68) 85.99 0.000057 -0.02 85.97
14613 81. A(C 3,Mn 0,C 15) 86.54 0.000038 -0.04 86.50
14614 82. A(C 15,Mn 0,C 42) 89.73 -0.000031 0.02 89.75
14615 83. A(C 42,Mn 0,C 68) 85.98 0.000033 -0.02 85.96
14616 84. A(C 3,Mn 0,C 65) 79.75 0.000031 -0.01 79.74
14617 85. A(C 42,Mn 0,C 65) 90.57 -0.000024 0.02 90.58
14618 86. A(C 3,Mn 0,C 43) 89.74 -0.000031 0.02 89.76
14619 87. A(C 43,Mn 0,C 65) 90.56 -0.000032 0.01 90.58
14620 88. A(C 15,Mn 0,C 43) 170.10 0.000004 -0.00 170.10
14621 89. A(C 15,Mn 0,C 68) 103.80 -0.000061 0.02 103.82
14622 90. A(C 3,N 1,C 4) 109.93 0.000027 0.00 109.93
14623 91. A(C 3,N 1,C 9) 131.93 0.000066 -0.02 131.91
14624 92. A(C 4,N 1,C 9) 118.10 -0.000093 0.02 118.12
14625 93. A(C 3,N 2,B 8) 120.16 -0.000002 0.00 120.16
14626 94. A(C 6,N 2,B 8) 128.53 -0.000060 0.01 128.54
14627 95. A(C 3,N 2,C 6) 111.22 0.000062 -0.01 111.21
14628 96. A(N 1,C 3,N 2) 104.65 -0.000062 0.01 104.66
14629 97. A(Mn 0,C 3,N 1) 144.39 0.000097 -0.01 144.39
14630 98. A(Mn 0,C 3,N 2) 110.03 -0.000033 0.00 110.03
14631 99. A(N 1,C 4,C 6) 107.20 -0.000004 -0.00 107.20
14632 100. A(H 5,C 4,C 6) 130.45 -0.000003 0.01 130.45
14633 101. A(N 1,C 4,H 5) 122.35 0.000007 -0.00 122.35
14634 102. A(N 2,C 6,C 4) 106.98 -0.000023 0.00 106.98
14635 103. A(N 2,C 6,H 7) 122.51 0.000008 0.01 122.52
14636 104. A(C 4,C 6,H 7) 130.51 0.000015 -0.01 130.50
14637 105. A(C 50,B 8,C 65) 112.66 -0.000006 -0.01 112.65
14638 106. A(N 14,B 8,C 50) 111.17 0.000019 0.01 111.18
14639 107. A(N 2,B 8,C 65) 107.69 0.000022 -0.02 107.67
14640 108. A(N 14,B 8,C 65) 107.69 0.000009 -0.02 107.68
14641 109. A(N 2,B 8,N 14) 106.16 -0.000023 0.02 106.18
14642 110. A(N 2,B 8,C 50) 111.16 -0.000021 0.02 111.19
14643 111. A(N 1,C 9,C 10) 111.70 0.000029 -0.01 111.70
14644 112. A(C 11,C 9,C 12) 110.84 0.000012 -0.00 110.83
14645 113. A(N 1,C 9,C 12) 107.69 -0.000020 0.00 107.69
14646 114. A(N 1,C 9,C 11) 108.16 -0.000005 -0.01 108.15
14647 115. A(C 10,C 9,C 12) 109.91 -0.000004 0.00 109.91
14648 116. A(C 10,C 9,C 11) 108.55 -0.000011 0.01 108.56
14649 117. A(H 36,C 10,H 37) 108.15 -0.000050 0.02 108.17
14650 118. A(H 37,C 10,H 38) 107.78 -0.000061 0.02 107.80
14651 119. A(C 9,C 10,H 38) 111.67 0.000062 -0.02 111.64
14652 120. A(C 9,C 10,H 37) 108.28 0.000038 -0.01 108.27
14653 121. A(C 9,C 10,H 36) 111.23 0.000051 -0.01 111.23
14654 122. A(H 36,C 10,H 38) 109.60 -0.000046 0.01 109.60
14655 123. A(H 39,C 11,H 40) 108.60 -0.000059 0.01 108.61
14656 124. A(H 40,C 11,H 41) 107.67 -0.000052 0.01 107.68
14657 125. A(H 39,C 11,H 41) 108.46 -0.000054 0.02 108.47
14658 126. A(C 9,C 11,H 41) 108.99 0.000035 -0.00 108.98
14659 127. A(C 9,C 11,H 40) 112.48 0.000061 -0.02 112.46
14660 128. A(C 9,C 11,H 39) 110.53 0.000061 -0.01 110.52
14661 129. A(C 9,C 12,H 33) 109.65 0.000015 0.00 109.65
14662 130. A(H 33,C 12,H 35) 108.48 -0.000048 0.01 108.49
14663 131. A(H 34,C 12,H 35) 108.46 -0.000058 0.01 108.47
14664 132. A(C 9,C 12,H 35) 110.52 0.000069 -0.01 110.50
14665 133. A(H 33,C 12,H 34) 108.15 -0.000043 0.01 108.16
14666 134. A(C 9,C 12,H 34) 111.50 0.000058 -0.02 111.49
14667 135. A(C 15,N 13,C 16) 109.93 0.000037 0.00 109.93
14668 136. A(C 16,N 13,C 20) 118.11 0.000107 0.00 118.11
14669 137. A(C 15,N 13,C 20) 131.92 -0.000145 -0.00 131.91
14670 138. A(C 15,N 14,C 18) 111.22 0.000000 -0.00 111.22
14671 139. A(B 8,N 14,C 18) 128.53 0.000033 0.00 128.53
14672 140. A(B 8,N 14,C 15) 120.16 -0.000034 0.01 120.17
14673 141. A(N 13,C 15,N 14) 104.66 0.000017 0.00 104.66
14674 142. A(Mn 0,C 15,N 13) 144.39 -0.000032 0.00 144.39
14675 143. A(Mn 0,C 15,N 14) 110.03 0.000014 -0.00 110.02
14676 144. A(N 13,C 16,H 17) 122.35 0.000026 -0.01 122.35
14677 145. A(H 17,C 16,C 18) 130.45 0.000008 0.01 130.45
14678 146. A(N 13,C 16,C 18) 107.20 -0.000034 -0.00 107.20
14679 147. A(C 16,C 18,H 19) 130.52 0.000006 -0.01 130.51
14680 148. A(N 14,C 18,H 19) 122.50 0.000015 0.01 122.51
14681 149. A(N 14,C 18,C 16) 106.98 -0.000021 0.00 106.98
14682 150. A(C 22,C 20,C 23) 110.84 -0.000006 -0.00 110.83
14683 151. A(C 21,C 20,C 23) 109.91 0.000013 0.00 109.91
14684 152. A(N 13,C 20,C 23) 107.69 -0.000006 -0.00 107.69
14685 153. A(C 21,C 20,C 22) 108.55 0.000004 0.01 108.56
14686 154. A(N 13,C 20,C 22) 108.16 0.000021 -0.01 108.15
14687 155. A(N 13,C 20,C 21) 111.69 -0.000026 0.01 111.70
14688 156. A(H 31,C 21,H 32) 107.78 -0.000062 0.02 107.80
14689 157. A(H 30,C 21,H 32) 108.15 -0.000054 0.02 108.16
14690 158. A(C 20,C 21,H 32) 108.28 0.000036 -0.01 108.27
14691 159. A(H 30,C 21,H 31) 109.60 -0.000068 0.01 109.61
14692 160. A(C 20,C 21,H 31) 111.67 0.000077 -0.02 111.65
14693 161. A(C 20,C 21,H 30) 111.23 0.000064 -0.01 111.22
14694 162. A(H 28,C 22,H 29) 107.67 -0.000056 0.01 107.69
14695 163. A(H 27,C 22,H 29) 108.60 -0.000062 0.01 108.61
14696 164. A(C 20,C 22,H 29) 112.48 0.000068 -0.02 112.46
14697 165. A(H 27,C 22,H 28) 108.46 -0.000054 0.02 108.47
14698 166. A(C 20,C 22,H 28) 108.99 0.000034 -0.00 108.99
14699 167. A(C 20,C 22,H 27) 110.53 0.000062 -0.01 110.51
14700 168. A(H 25,C 23,H 26) 108.46 -0.000060 0.01 108.47
14701 169. A(H 24,C 23,H 26) 108.15 -0.000043 0.01 108.16
14702 170. A(C 20,C 23,H 26) 111.51 0.000060 -0.02 111.49
14703 171. A(H 24,C 23,H 25) 108.48 -0.000049 0.01 108.49
14704 172. A(C 20,C 23,H 25) 110.52 0.000070 -0.01 110.51
14705 173. A(C 20,C 23,H 24) 109.65 0.000015 -0.00 109.65
14706 174. L(Mn 0,C 42,O 44,C 65, 2) 178.13 0.000234 -0.07 178.06
14707 175. L(Mn 0,C 42,O 44,C 65, 1) 184.31 -0.000007 0.02 184.32
14708 176. L(Mn 0,C 43,O 45,C 65, 2) 181.87 -0.000244 0.07 181.94
14709 177. L(Mn 0,C 43,O 45,C 65, 1) 184.31 0.000003 0.02 184.32
14710 178. A(C 48,C 47,C 55) 120.08 0.000009 -0.00 120.08
14711 179. A(H 46,C 47,C 55) 120.03 0.000006 0.00 120.03
14712 180. A(H 46,C 47,C 48) 119.89 -0.000014 -0.00 119.89
14713 181. A(H 49,C 48,C 50) 119.30 -0.000009 0.00 119.30
14714 182. A(C 47,C 48,C 50) 121.99 0.000017 -0.00 121.99
14715 183. A(C 47,C 48,H 49) 118.71 -0.000008 0.00 118.71
14716 184. A(C 48,C 50,C 51) 116.64 -0.000020 0.01 116.65
14717 185. A(B 8,C 50,C 51) 121.18 -0.000063 0.02 121.21
14718 186. A(B 8,C 50,C 48) 122.18 0.000084 -0.03 122.14
14719 187. A(H 52,C 51,C 53) 118.54 0.000009 0.01 118.54
14720 188. A(C 50,C 51,C 53) 122.00 0.000029 -0.01 121.99
14721 189. A(C 50,C 51,H 52) 119.47 -0.000038 0.00 119.47
14722 190. A(H 54,C 53,C 55) 120.06 0.000025 -0.00 120.05
14723 191. A(C 51,C 53,C 55) 119.99 -0.000031 0.01 119.99
14724 192. A(C 51,C 53,H 54) 119.96 0.000006 -0.00 119.96
14725 193. A(C 53,C 55,H 56) 120.31 0.000007 0.00 120.31
14726 194. A(C 47,C 55,H 56) 120.39 -0.000004 -0.00 120.39
14727 195. A(C 47,C 55,C 53) 119.30 -0.000003 0.00 119.30
14728 196. A(H 57,C 58,C 59) 120.09 -0.000004 -0.00 120.09
14729 197. A(C 59,C 58,C 66) 119.81 -0.000002 0.00 119.82
14730 198. A(H 57,C 58,C 66) 120.10 0.000007 -0.00 120.09
14731 199. A(H 60,C 59,C 61) 120.03 -0.000003 0.00 120.03
14732 200. A(C 58,C 59,C 61) 119.94 0.000006 -0.00 119.94
14733 201. A(C 58,C 59,H 60) 120.03 -0.000003 0.00 120.03
14734 202. A(H 62,C 61,C 63) 120.10 0.000007 -0.00 120.09
14735 203. A(C 59,C 61,C 63) 119.81 -0.000003 0.00 119.81
14736 204. A(C 59,C 61,H 62) 120.09 -0.000005 -0.00 120.09
14737 205. A(H 64,C 63,C 65) 118.91 -0.000007 0.00 118.91
14738 206. A(C 61,C 63,C 65) 121.88 0.000002 -0.00 121.88
14739 207. A(C 61,C 63,H 64) 119.20 0.000004 0.00 119.20
14740 208. A(Mn 0,C 65,B 8) 85.30 -0.000023 0.04 85.33
14741 209. A(C 63,C 65,C 66) 116.67 -0.000005 0.00 116.68
14742 210. A(B 8,C 65,C 66) 121.05 0.000008 0.00 121.05
14743 211. A(Mn 0,C 65,C 66) 98.01 0.000014 -0.03 97.98
14744 212. A(B 8,C 65,C 63) 121.06 -0.000002 -0.00 121.06
14745 213. A(Mn 0,C 65,C 63) 97.98 0.000010 -0.02 97.96
14746 214. A(C 65,C 66,H 67) 118.90 -0.000006 0.00 118.91
14747 215. A(C 58,C 66,H 67) 119.21 0.000004 0.00 119.21
14748 216. A(C 58,C 66,C 65) 121.88 0.000002 -0.00 121.87
14749 217. A(Mn 0,C 68,O 69) 171.49 0.000036 -0.07 171.42
14750 218. D(Mn 0,C 3,N 2,C 6) -170.68 -0.000020 -0.02 -170.70
14751 219. D(N 2,C 3,Mn 0,C 42) 11.46 0.000009 -0.17 11.29
14752 220. D(N 1,C 3,N 2,B 8) 177.96 -0.000002 0.06 178.01
14753 221. D(N 1,C 3,N 2,C 6) 1.10 0.000003 -0.00 1.10
14754 222. D(Mn 0,C 3,N 1,C 9) -11.92 0.000009 0.01 -11.91
14755 223. D(N 2,C 3,N 1,C 9) -178.59 0.000007 -0.02 -178.61
14756 224. D(N 1,C 3,Mn 0,C 68) 33.78 0.000035 -0.07 33.72
14757 225. D(N 2,C 3,Mn 0,C 65) 23.62 0.000011 -0.03 23.59
14758 226. D(N 2,C 3,Mn 0,C 68) -159.96 0.000036 -0.04 -159.99
14759 227. D(Mn 0,C 3,N 1,C 4) 165.69 -0.000012 0.06 165.75
14760 228. D(Mn 0,C 3,N 2,B 8) 6.17 -0.000025 0.04 6.22
14761 229. D(N 1,C 3,Mn 0,C 43) -52.03 -0.000017 -0.05 -52.07
14762 230. D(N 2,C 3,Mn 0,C 15) -56.59 -0.000018 -0.02 -56.61
14763 231. D(N 2,C 3,Mn 0,C 43) 114.24 -0.000017 -0.02 114.22
14764 232. D(N 1,C 3,Mn 0,C 15) 137.15 -0.000019 -0.06 137.09
14765 233. D(N 1,C 3,Mn 0,C 42) -154.80 0.000008 -0.20 -155.00
14766 234. D(N 1,C 3,Mn 0,C 65) -142.64 0.000010 -0.06 -142.70
14767 235. D(N 2,C 3,N 1,C 4) -0.97 -0.000014 0.02 -0.95
14768 236. D(C 6,C 4,N 1,C 9) 178.49 0.000007 -0.00 178.49
14769 237. D(H 5,C 4,N 1,C 9) -1.52 -0.000007 0.02 -1.51
14770 238. D(C 6,C 4,N 1,C 3) 0.50 0.000021 -0.04 0.46
14771 239. D(H 5,C 4,N 1,C 3) -179.51 0.000007 -0.02 -179.54
14772 240. D(H 7,C 6,C 4,H 5) 0.66 0.000001 -0.01 0.64
14773 241. D(N 2,C 6,C 4,H 5) -179.80 -0.000003 0.02 -179.78
14774 242. D(N 2,C 6,C 4,N 1) 0.18 -0.000019 0.04 0.22
14775 243. D(C 4,C 6,N 2,C 3) -0.83 0.000010 -0.02 -0.85
14776 244. D(H 7,C 6,C 4,N 1) -179.36 -0.000015 0.01 -179.35
14777 245. D(H 7,C 6,N 2,C 3) 178.77 0.000007 0.00 178.77
14778 246. D(H 7,C 6,N 2,B 8) 2.24 0.000009 -0.06 2.18
14779 247. D(C 4,C 6,N 2,B 8) -177.35 0.000012 -0.09 -177.43
14780 248. D(N 14,B 8,N 2,C 3) 60.00 0.000010 -0.02 59.97
14781 249. D(C 65,B 8,N 2,C 3) -55.12 0.000001 -0.00 -55.13
14782 250. D(C 65,B 8,N 2,C 6) 121.13 -0.000000 0.06 121.19
14783 251. D(C 50,B 8,N 2,C 6) -2.73 0.000006 0.07 -2.66
14784 252. D(N 14,B 8,N 2,C 6) -123.75 0.000009 0.04 -123.71
14785 253. D(C 50,B 8,N 2,C 3) -178.98 0.000007 0.01 -178.97
14786 254. D(C 12,C 9,N 1,C 4) -66.44 0.000014 -0.02 -66.46
14787 255. D(C 12,C 9,N 1,C 3) 111.02 -0.000006 0.03 111.05
14788 256. D(C 11,C 9,N 1,C 4) 53.40 0.000014 -0.03 53.37
14789 257. D(C 11,C 9,N 1,C 3) -129.14 -0.000005 0.02 -129.12
14790 258. D(C 10,C 9,N 1,C 4) 172.80 0.000014 -0.02 172.77
14791 259. D(C 10,C 9,N 1,C 3) -9.74 -0.000005 0.03 -9.72
14792 260. D(H 37,C 10,C 9,N 1) -176.20 -0.000009 0.03 -176.17
14793 261. D(H 38,C 10,C 9,C 12) -54.17 0.000014 0.03 -54.14
14794 262. D(H 37,C 10,C 9,C 11) -57.03 -0.000005 0.03 -57.00
14795 263. D(H 37,C 10,C 9,C 12) 64.34 0.000000 0.03 64.37
14796 264. D(H 38,C 10,C 9,C 11) -175.54 0.000009 0.02 -175.52
14797 265. D(H 36,C 10,C 9,C 11) 61.67 -0.000013 0.04 61.71
14798 266. D(H 36,C 10,C 9,N 1) -57.50 -0.000017 0.04 -57.45
14799 267. D(H 36,C 10,C 9,C 12) -176.96 -0.000008 0.05 -176.92
14800 268. D(H 38,C 10,C 9,N 1) 65.29 0.000005 0.03 65.32
14801 269. D(H 41,C 11,C 9,C 12) -65.02 -0.000007 0.00 -65.02
14802 270. D(H 41,C 11,C 9,N 1) 177.14 0.000013 0.01 177.15
14803 271. D(H 40,C 11,C 9,C 12) 54.31 -0.000011 0.00 54.31
14804 272. D(H 40,C 11,C 9,C 10) 175.10 -0.000016 0.01 175.12
14805 273. D(H 40,C 11,C 9,N 1) -63.53 0.000009 0.01 -63.52
14806 274. D(H 39,C 11,C 9,C 10) -63.33 -0.000005 0.00 -63.32
14807 275. D(H 41,C 11,C 9,C 10) 55.77 -0.000012 0.01 55.79
14808 276. D(H 39,C 11,C 9,C 12) 175.88 -0.000000 -0.01 175.87
14809 277. D(H 39,C 11,C 9,N 1) 58.04 0.000020 -0.00 58.04
14810 278. D(H 33,C 12,C 9,C 11) 62.07 0.000001 0.00 62.08
14811 279. D(H 33,C 12,C 9,C 10) -57.91 0.000010 -0.01 -57.92
14812 280. D(H 33,C 12,C 9,N 1) -179.80 -0.000010 -0.00 -179.81
14813 281. D(H 35,C 12,C 9,N 1) -60.27 -0.000017 0.00 -60.27
14814 282. D(H 35,C 12,C 9,C 10) 61.62 0.000004 -0.01 61.61
14815 283. D(H 35,C 12,C 9,C 11) -178.39 -0.000006 0.01 -178.38
14816 284. D(H 34,C 12,C 9,C 11) -57.67 0.000007 0.00 -57.67
14817 285. D(H 34,C 12,C 9,C 10) -177.66 0.000016 -0.01 -177.67
14818 286. D(H 34,C 12,C 9,N 1) 60.45 -0.000004 -0.01 60.44
14819 287. D(C 18,N 14,B 8,C 65) -121.14 0.000015 -0.07 -121.22
14820 288. D(C 18,N 14,B 8,C 50) 2.72 0.000027 -0.10 2.62
14821 289. D(C 18,N 14,B 8,N 2) 123.74 -0.000003 -0.06 123.68
14822 290. D(C 15,N 14,B 8,C 65) 55.14 0.000002 0.00 55.14
14823 291. D(C 15,N 14,B 8,C 50) 179.00 0.000014 -0.02 178.98
14824 292. D(C 15,N 14,B 8,N 2) -59.98 -0.000016 0.02 -59.96
14825 293. D(N 13,C 15,N 14,C 18) -1.11 0.000005 -0.00 -1.11
14826 294. D(N 13,C 15,N 14,B 8) -177.99 0.000014 -0.07 -178.06
14827 295. D(Mn 0,C 15,N 14,B 8) -6.20 0.000010 -0.04 -6.24
14828 296. D(N 14,C 15,N 13,C 20) 178.61 -0.000005 0.05 178.65
14829 297. D(N 14,C 15,N 13,C 16) 0.98 0.000012 -0.02 0.96
14830 298. D(Mn 0,C 15,N 13,C 16) -165.70 0.000007 -0.06 -165.76
14831 299. D(N 14,C 15,Mn 0,C 68) 159.98 -0.000007 0.04 160.02
14832 300. D(N 14,C 15,Mn 0,C 65) -23.60 0.000002 0.03 -23.57
14833 301. D(N 14,C 15,Mn 0,C 43) -11.46 -0.000010 0.16 -11.30
14834 302. D(N 14,C 15,Mn 0,C 42) -114.22 0.000021 0.02 -114.21
14835 303. D(Mn 0,C 15,N 13,C 20) 11.92 -0.000010 0.01 11.93
14836 304. D(N 14,C 15,Mn 0,C 3) 56.60 0.000026 0.02 56.63
14837 305. D(N 13,C 15,Mn 0,C 68) -33.73 -0.000002 0.08 -33.66
14838 306. D(N 13,C 15,Mn 0,C 65) 142.68 0.000007 0.07 142.75
14839 307. D(Mn 0,C 15,N 14,C 18) 170.68 0.000001 0.02 170.71
14840 308. D(N 13,C 15,Mn 0,C 43) 154.82 -0.000005 0.20 155.02
14841 309. D(N 13,C 15,Mn 0,C 42) 52.06 0.000026 0.06 52.12
14842 310. D(N 13,C 15,Mn 0,C 3) -137.11 0.000031 0.06 -137.05
14843 311. D(H 17,C 16,N 13,C 20) 1.51 0.000010 -0.03 1.48
14844 312. D(C 18,C 16,N 13,C 20) -178.51 -0.000003 -0.03 -178.53
14845 313. D(C 18,C 16,N 13,C 15) -0.51 -0.000023 0.03 -0.48
14846 314. D(H 17,C 16,N 13,C 15) 179.51 -0.000011 0.02 179.53
14847 315. D(H 19,C 18,C 16,H 17) -0.66 -0.000006 0.01 -0.65
14848 316. D(H 19,C 18,C 16,N 13) 179.36 0.000009 0.00 179.36
14849 317. D(H 19,C 18,N 14,B 8) -2.21 -0.000018 0.07 -2.14
14850 318. D(H 19,C 18,N 14,C 15) -178.76 -0.000004 -0.01 -178.77
14851 319. D(N 14,C 18,C 16,N 13) -0.18 0.000025 -0.03 -0.21
14852 320. D(N 14,C 18,C 16,H 17) 179.80 0.000011 -0.02 179.78
14853 321. D(C 16,C 18,N 14,C 15) 0.83 -0.000020 0.02 0.85
14854 322. D(C 16,C 18,N 14,B 8) 177.38 -0.000033 0.09 177.47
14855 323. D(C 23,C 20,N 13,C 16) 66.41 -0.000015 0.07 66.47
14856 324. D(C 23,C 20,N 13,C 15) -111.06 0.000004 -0.00 -111.06
14857 325. D(C 22,C 20,N 13,C 16) -53.43 -0.000016 0.08 -53.35
14858 326. D(C 22,C 20,N 13,C 15) 129.10 0.000003 0.01 129.11
14859 327. D(C 21,C 20,N 13,C 16) -172.83 -0.000019 0.08 -172.75
14860 328. D(C 21,C 20,N 13,C 15) 9.70 -0.000000 0.00 9.71
14861 329. D(H 32,C 21,C 20,C 23) -64.34 -0.000002 -0.03 -64.37
14862 330. D(H 32,C 21,C 20,N 13) 176.20 0.000014 -0.03 176.17
14863 331. D(H 31,C 21,C 20,C 23) 54.17 -0.000009 -0.02 54.15
14864 332. D(H 31,C 21,C 20,C 22) 175.54 -0.000006 -0.02 175.52
14865 333. D(H 31,C 21,C 20,N 13) -65.29 0.000007 -0.03 -65.32
14866 334. D(H 30,C 21,C 20,C 23) 176.96 0.000004 -0.04 176.92
14867 335. D(H 32,C 21,C 20,C 22) 57.03 0.000001 -0.03 57.01
14868 336. D(H 30,C 21,C 20,C 22) -61.66 0.000007 -0.04 -61.70
14869 337. D(H 30,C 21,C 20,N 13) 57.50 0.000020 -0.04 57.46
14870 338. D(H 28,C 22,C 20,C 23) 65.01 0.000007 -0.00 65.01
14871 339. D(H 28,C 22,C 20,C 21) -55.79 -0.000008 -0.01 -55.80
14872 340. D(H 28,C 22,C 20,N 13) -177.15 0.000009 -0.01 -177.16
14873 341. D(H 27,C 22,C 20,C 23) -175.89 -0.000001 0.01 -175.88
14874 342. D(H 27,C 22,C 20,C 21) 63.31 -0.000016 0.00 63.31
14875 343. D(H 29,C 22,C 20,N 13) 63.52 0.000013 -0.01 63.51
14876 344. D(H 27,C 22,C 20,N 13) -58.05 0.000001 -0.00 -58.05
14877 345. D(H 29,C 22,C 20,C 23) -54.32 0.000011 -0.00 -54.32
14878 346. D(H 29,C 22,C 20,C 21) -175.12 -0.000003 -0.01 -175.13
14879 347. D(H 26,C 23,C 20,C 22) 57.67 -0.000003 -0.00 57.67
14880 348. D(H 26,C 23,C 20,C 21) 177.66 0.000006 0.01 177.67
14881 349. D(H 26,C 23,C 20,N 13) -60.46 -0.000022 0.02 -60.44
14882 350. D(H 25,C 23,C 20,C 22) 178.39 0.000009 -0.01 178.38
14883 351. D(H 25,C 23,C 20,C 21) -61.62 0.000019 -0.00 -61.62
14884 352. D(H 25,C 23,C 20,N 13) 60.26 -0.000010 0.01 60.27
14885 353. D(H 24,C 23,C 20,C 22) -62.08 0.000003 -0.00 -62.08
14886 354. D(H 24,C 23,C 20,C 21) 57.91 0.000012 0.01 57.92
14887 355. D(H 24,C 23,C 20,N 13) 179.79 -0.000016 0.02 179.81
14888 356. D(C 50,C 48,C 47,C 55) 0.01 0.000005 -0.01 -0.00
14889 357. D(C 50,C 48,C 47,H 46) -179.99 0.000009 -0.02 -180.01
14890 358. D(H 49,C 48,C 47,C 55) -180.00 -0.000001 -0.00 -180.00
14891 359. D(H 49,C 48,C 47,H 46) 0.01 0.000004 -0.01 -0.00
14892 360. D(C 51,C 50,C 48,H 49) -180.00 -0.000001 0.01 -179.99
14893 361. D(B 8,C 50,C 48,H 49) 0.02 0.000009 -0.03 -0.01
14894 362. D(B 8,C 50,C 48,C 47) -179.99 0.000004 -0.01 -180.00
14895 363. D(C 51,C 50,B 8,C 65) -179.91 0.000022 -0.10 -180.01
14896 364. D(C 51,C 50,B 8,N 14) 59.10 0.000000 -0.07 59.03
14897 365. D(C 51,C 50,B 8,N 2) -58.93 0.000031 -0.11 -59.05
14898 366. D(C 48,C 50,B 8,C 65) 0.07 0.000011 -0.07 0.00
14899 367. D(C 51,C 50,C 48,C 47) -0.00 -0.000007 0.02 0.01
14900 368. D(C 48,C 50,B 8,N 14) -120.91 -0.000011 -0.04 -120.96
14901 369. D(C 48,C 50,B 8,N 2) 121.05 0.000020 -0.08 120.97
14902 370. D(C 53,C 51,C 50,C 48) -0.00 0.000004 -0.01 -0.02
14903 371. D(C 53,C 51,C 50,B 8) 179.98 -0.000007 0.02 180.00
14904 372. D(H 52,C 51,C 50,C 48) -179.98 0.000008 -0.02 -180.00
14905 373. D(H 52,C 51,C 50,B 8) 0.00 -0.000002 0.01 0.01
14906 374. D(C 55,C 53,C 51,H 52) 179.99 -0.000003 0.01 179.99
14907 375. D(C 55,C 53,C 51,C 50) 0.01 0.000001 -0.00 0.01
14908 376. D(H 54,C 53,C 51,H 52) -0.02 -0.000005 0.01 -0.01
14909 377. D(H 54,C 53,C 51,C 50) -179.99 -0.000000 0.00 -179.99
14910 378. D(H 56,C 55,C 53,H 54) -0.00 -0.000002 0.00 0.00
14911 379. D(H 56,C 55,C 53,C 51) 180.00 -0.000003 0.01 180.00
14912 380. D(C 47,C 55,C 53,H 54) 180.00 -0.000002 0.00 180.00
14913 381. D(C 47,C 55,C 53,C 51) -0.00 -0.000003 0.01 0.00
14914 382. D(H 56,C 55,C 47,C 48) 180.00 0.000000 -0.00 180.00
14915 383. D(H 56,C 55,C 47,H 46) -0.01 -0.000005 0.01 0.00
14916 384. D(C 53,C 55,C 47,C 48) -0.00 0.000000 -0.00 -0.00
14917 385. D(C 53,C 55,C 47,H 46) 179.99 -0.000004 0.01 180.00
14918 386. D(C 61,C 59,C 58,C 66) -0.03 0.000003 0.00 -0.02
14919 387. D(C 61,C 59,C 58,H 57) 179.37 0.000003 -0.01 179.36
14920 388. D(H 60,C 59,C 58,C 66) -179.80 0.000004 -0.01 -179.81
14921 389. D(H 60,C 59,C 58,H 57) -0.40 0.000005 -0.02 -0.42
14922 390. D(C 63,C 61,C 59,H 60) 179.80 -0.000004 0.01 179.81
14923 391. D(C 63,C 61,C 59,C 58) 0.03 -0.000003 -0.00 0.02
14924 392. D(H 62,C 61,C 59,H 60) 0.40 -0.000005 0.02 0.42
14925 393. D(H 62,C 61,C 59,C 58) -179.37 -0.000004 0.01 -179.36
14926 394. D(C 65,C 63,C 61,H 62) 179.75 0.000001 0.00 179.75
14927 395. D(C 65,C 63,C 61,C 59) 0.36 -0.000000 0.02 0.37
14928 396. D(H 64,C 63,C 61,H 62) -1.30 -0.000004 -0.04 -1.34
14929 397. D(H 64,C 63,C 61,C 59) 179.31 -0.000005 -0.03 179.28
14930 398. D(C 66,C 65,C 63,C 61) -0.71 0.000003 -0.03 -0.73
14931 399. D(B 8,C 65,C 63,H 64) -12.14 0.000010 0.03 -12.10
14932 400. D(B 8,C 65,C 63,C 61) 166.82 0.000006 -0.01 166.80
14933 401. D(Mn 0,C 65,C 63,C 61) -103.88 -0.000017 0.02 -103.87
14934 402. D(C 66,C 65,B 8,C 50) 83.47 -0.000015 0.02 83.49
14935 403. D(C 66,C 65,B 8,N 14) -153.58 0.000012 0.01 -153.57
14936 404. D(C 63,C 65,B 8,C 50) -83.51 -0.000016 0.01 -83.50
14937 405. D(C 63,C 65,B 8,N 14) 39.44 0.000011 -0.01 39.44
14938 406. D(C 63,C 65,B 8,N 2) 153.55 -0.000001 -0.01 153.54
14939 407. D(Mn 0,C 65,B 8,C 50) 180.00 -0.000014 0.01 180.01
14940 408. D(Mn 0,C 65,B 8,N 14) -57.05 0.000014 -0.00 -57.05
14941 409. D(Mn 0,C 65,B 8,N 2) 57.05 0.000002 0.00 57.06
14942 410. D(C 66,C 65,Mn 0,C 43) -13.05 0.000014 0.01 -13.05
14943 411. D(C 66,C 65,Mn 0,C 42) -105.50 -0.000010 -0.00 -105.50
14944 412. D(C 66,C 65,Mn 0,C 15) 164.88 0.000017 -0.01 164.86
14945 413. D(C 66,C 65,Mn 0,C 3) 76.58 -0.000011 0.02 76.60
14946 414. D(C 63,C 65,Mn 0,C 43) 105.47 0.000015 -0.00 105.47
14947 415. D(C 66,C 65,B 8,N 2) -39.47 0.000000 0.01 -39.46
14948 416. D(C 63,C 65,Mn 0,C 42) 13.03 -0.000009 -0.01 13.02
14949 417. D(C 63,C 65,Mn 0,C 15) -76.60 0.000017 -0.02 -76.62
14950 418. D(C 63,C 65,Mn 0,C 3) -164.90 -0.000011 0.01 -164.88
14951 419. D(Mn 0,C 65,C 63,H 64) 77.16 -0.000013 0.06 77.23
14952 420. D(B 8,C 65,Mn 0,C 43) -133.79 0.000009 0.00 -133.78
14953 421. D(B 8,C 65,Mn 0,C 42) 133.77 -0.000015 -0.01 133.76
14954 422. D(B 8,C 65,Mn 0,C 15) 44.14 0.000012 -0.02 44.12
14955 423. D(C 66,C 65,C 63,H 64) -179.66 0.000007 0.02 -179.64
14956 424. D(B 8,C 65,Mn 0,C 3) -44.15 -0.000016 0.02 -44.14
14957 425. D(H 67,C 66,C 65,C 63) 179.66 -0.000006 -0.02 179.64
14958 426. D(H 67,C 66,C 65,B 8) 12.13 -0.000007 -0.03 12.10
14959 427. D(H 67,C 66,C 65,Mn 0) -77.18 0.000011 -0.06 -77.24
14960 428. D(C 58,C 66,C 65,C 63) 0.71 -0.000003 0.03 0.73
14961 429. D(C 58,C 66,C 65,B 8) -166.82 -0.000004 0.01 -166.81
14962 430. D(C 58,C 66,C 65,Mn 0) 103.87 0.000014 -0.02 103.85
14963 431. D(H 67,C 66,C 58,C 59) -179.31 0.000003 0.03 -179.28
14964 432. D(H 67,C 66,C 58,H 57) 1.30 0.000003 0.04 1.34
14965 433. D(C 65,C 66,C 58,C 59) -0.36 -0.000000 -0.01 -0.37
14966 434. D(C 65,C 66,C 58,H 57) -179.75 -0.000001 -0.00 -179.76
14967 435. D(O 69,C 68,C 65,C 66) -59.08 -0.000020 0.04 -59.04
14968 436. D(O 69,C 68,C 65,C 63) 58.99 -0.000019 0.03 59.02
14969 437. D(O 69,C 68,C 65,B 8) 179.96 -0.000025 0.03 180.00
14970 438. D(O 69,C 68,Mn 0,C 43) -46.38 0.000002 -0.00 -46.38
14971 439. D(O 69,C 68,Mn 0,C 42) 46.36 0.000020 0.01 46.36
14972 440. D(O 69,C 68,Mn 0,C 15) 135.09 0.000001 0.02 135.11
14973 441. D(O 69,C 68,Mn 0,C 3) -135.12 0.000017 -0.02 -135.13
14974 ----------------------------------------------------------------------------
14975
14976 *************************************************************
14977 * GEOMETRY OPTIMIZATION CYCLE 11 *
14978 *************************************************************
14979---------------------------------
14980CARTESIAN COORDINATES (ANGSTROEM)
14981---------------------------------
14982 Mn 1.168206 0.000459 0.757885
14983 N 0.674758 -2.640460 -1.206209
14984 N -0.932588 -1.252213 -0.759677
14985 C 0.405470 -1.445400 -0.576320
14986 C -0.497574 -3.168981 -1.743815
14987 H -0.516830 -4.105614 -2.275056
14988 C -1.496876 -2.299109 -1.458664
14989 H -2.549150 -2.342387 -1.687708
14990 B -1.639339 -0.000412 -0.138269
14991 C 1.942378 -3.434617 -1.353085
14992 C 3.153778 -2.651943 -0.876294
14993 C 2.129725 -3.767042 -2.843107
14994 C 1.788262 -4.717762 -0.522084
14995 N 0.672983 2.641168 -1.206188
14996 N -0.933485 1.252129 -0.759083
14997 C 0.404491 1.446079 -0.575977
14998 C -0.499812 3.169085 -1.743381
14999 H -0.519692 4.105648 -2.274731
15000 C -1.498574 2.298633 -1.458049
15001 H -2.550971 2.341208 -1.686824
15002 C 1.940252 3.435695 -1.354279
15003 C 3.152359 2.653602 -0.878338
15004 C 2.126154 3.767703 -2.844579
15005 C 1.786416 4.719063 -0.523562
15006 H 2.696235 5.322283 -0.606209
15007 H 1.625804 4.475915 0.531513
15008 H 0.943446 5.323691 -0.872254
15009 H 2.162097 2.849980 -3.440541
15010 H 3.071808 4.303011 -2.974850
15011 H 1.327364 4.405106 -3.233270
15012 H 3.250816 1.710190 -1.418395
15013 H 3.109861 2.458982 0.192641
15014 H 4.046457 3.253779 -1.074140
15015 H 2.698314 -5.320767 -0.603763
15016 H 0.945732 -5.322721 -0.871277
15017 H 1.626704 -4.474286 0.532764
15018 H 3.252397 -1.708562 -1.416418
15019 H 4.048292 -3.251818 -1.071128
15020 H 3.110205 -2.457098 0.194580
15021 H 2.165701 -2.849519 -3.439373
15022 H 1.331645 -4.405037 -3.232268
15023 H 3.075781 -4.301887 -2.972345
15024 C 1.521975 1.304824 1.956520
15025 C 1.522849 -1.303846 1.956369
15026 O 1.839185 2.119523 2.721879
15027 O 1.840607 -2.118488 2.721572
15028 H -6.289189 -0.001702 1.071081
15029 C -5.565376 -0.001272 0.259486
15030 C -4.197091 -0.001065 0.546273
15031 H -3.881374 -0.001310 1.587290
15032 C -3.225156 -0.000685 -0.466260
15033 C -3.696164 -0.000233 -1.794904
15034 H -2.981794 0.000088 -2.616403
15035 C -5.058769 -0.000476 -2.096204
15036 H -5.385547 -0.000247 -3.133419
15037 C -6.002003 -0.001025 -1.065428
15038 H -7.064648 -0.001258 -1.294191
15039 H -1.326425 -2.152337 4.133783
15040 C -1.333875 -1.210114 3.592644
15041 C -1.338064 -0.001429 4.291716
15042 H -1.340812 -0.001709 5.378554
15043 C -1.334106 1.207603 3.593296
15044 H -1.326806 2.149572 4.134871
15045 C -1.326478 1.202701 2.199393
15046 H -1.335384 2.149975 1.665476
15047 C -1.330379 -0.000722 1.456817
15048 C -1.326261 -1.204580 2.198749
15049 H -1.335039 -2.151501 1.664180
15050 C 2.899415 0.001171 0.433165
15051 O 4.066380 0.001658 0.391485
15052
15053----------------------------
15054CARTESIAN COORDINATES (A.U.)
15055----------------------------
15056 NO LB ZA FRAG MASS X Y Z
15057 0 Mn 25.0000 0 54.940 2.207589 0.000867 1.432195
15058 1 N 7.0000 0 14.007 1.275108 -4.989747 -2.279405
15059 2 N 7.0000 0 14.007 -1.762337 -2.366339 -1.435582
15060 3 C 6.0000 0 12.011 0.766227 -2.731411 -1.089086
15061 4 C 6.0000 0 12.011 -0.940279 -5.988506 -3.295334
15062 5 H 1.0000 0 1.008 -0.976667 -7.758485 -4.299232
15063 6 C 6.0000 0 12.011 -2.828685 -4.344687 -2.756476
15064 7 H 1.0000 0 1.008 -4.817195 -4.426471 -3.189306
15065 8 B 5.0000 0 10.810 -3.097903 -0.000779 -0.261291
15066 9 C 6.0000 0 12.011 3.670563 -6.490486 -2.556960
15067 10 C 6.0000 0 12.011 5.959777 -5.011445 -1.655956
15068 11 C 6.0000 0 12.011 4.024597 -7.118677 -5.372694
15069 12 C 6.0000 0 12.011 3.379326 -8.915279 -0.986596
15070 13 N 7.0000 0 14.007 1.271754 4.991083 -2.279366
15071 14 N 7.0000 0 14.007 -1.764032 2.366181 -1.434459
15072 15 C 6.0000 0 12.011 0.764377 2.732693 -1.088438
15073 16 C 6.0000 0 12.011 -0.944508 5.988702 -3.294513
15074 17 H 1.0000 0 1.008 -0.982076 7.758550 -4.298620
15075 18 C 6.0000 0 12.011 -2.831895 4.343786 -2.755314
15076 19 H 1.0000 0 1.008 -4.820636 4.424243 -3.187635
15077 20 C 6.0000 0 12.011 3.666545 6.492523 -2.559216
15078 21 C 6.0000 0 12.011 5.957095 5.014580 -1.659819
15079 22 C 6.0000 0 12.011 4.017848 7.119927 -5.375475
15080 23 C 6.0000 0 12.011 3.375838 8.917737 -0.989389
15081 24 H 1.0000 0 1.008 5.095147 10.057656 -1.145568
15082 25 H 1.0000 0 1.008 3.072325 8.458254 1.004415
15083 26 H 1.0000 0 1.008 1.782855 10.060318 -1.648321
15084 27 H 1.0000 0 1.008 4.085771 5.385682 -6.501679
15085 28 H 1.0000 0 1.008 5.804876 8.131513 -5.621653
15086 29 H 1.0000 0 1.008 2.508355 8.324444 -6.109994
15087 30 H 1.0000 0 1.008 6.143153 3.231791 -2.680379
15088 31 H 1.0000 0 1.008 5.876785 4.646803 0.364039
15089 32 H 1.0000 0 1.008 7.646696 6.148751 -2.029830
15090 33 H 1.0000 0 1.008 5.099075 -10.054792 -1.140948
15091 34 H 1.0000 0 1.008 1.787175 -10.058484 -1.646475
15092 35 H 1.0000 0 1.008 3.074025 -8.455175 1.006778
15093 36 H 1.0000 0 1.008 6.146139 -3.228714 -2.676641
15094 37 H 1.0000 0 1.008 7.650163 -6.145045 -2.024139
15095 38 H 1.0000 0 1.008 5.877435 -4.643242 0.367703
15096 39 H 1.0000 0 1.008 4.092583 -5.384811 -6.499473
15097 40 H 1.0000 0 1.008 2.516444 -8.324314 -6.108102
15098 41 H 1.0000 0 1.008 5.812383 -8.129388 -5.616918
15099 42 C 6.0000 0 12.011 2.876115 2.465760 3.697287
15100 43 C 6.0000 0 12.011 2.877768 -2.463911 3.697002
15101 44 O 8.0000 0 15.999 3.475556 4.005319 5.143606
15102 45 O 8.0000 0 15.999 3.478243 -4.003362 5.143025
15103 46 H 1.0000 0 1.008 -11.884845 -0.003216 2.024050
15104 47 C 6.0000 0 12.011 -10.517036 -0.002403 0.490358
15105 48 C 6.0000 0 12.011 -7.931353 -0.002012 1.032306
15106 49 H 1.0000 0 1.008 -7.334735 -0.002476 2.999544
15107 50 C 6.0000 0 12.011 -6.094662 -0.001295 -0.881104
15108 51 C 6.0000 0 12.011 -6.984737 -0.000440 -3.391877
15109 52 H 1.0000 0 1.008 -5.634773 0.000167 -4.944285
15110 53 C 6.0000 0 12.011 -9.559688 -0.000900 -3.961252
15111 54 H 1.0000 0 1.008 -10.177208 -0.000466 -5.921305
15112 55 C 6.0000 0 12.011 -11.342142 -0.001936 -2.013368
15113 56 H 1.0000 0 1.008 -13.350250 -0.002378 -2.445666
15114 57 H 1.0000 0 1.008 -2.506580 -4.067328 7.811718
15115 58 C 6.0000 0 12.011 -2.520659 -2.286784 6.789113
15116 59 C 6.0000 0 12.011 -2.528575 -0.002701 8.110168
15117 60 H 1.0000 0 1.008 -2.533767 -0.003229 10.163993
15118 61 C 6.0000 0 12.011 -2.521095 2.282038 6.790344
15119 62 H 1.0000 0 1.008 -2.507299 4.062103 7.813774
15120 63 C 6.0000 0 12.011 -2.506680 2.272775 4.156251
15121 64 H 1.0000 0 1.008 -2.523509 4.062864 3.147294
15122 65 C 6.0000 0 12.011 -2.514052 -0.001365 2.752985
15123 66 C 6.0000 0 12.011 -2.506270 -2.276327 4.155033
15124 67 H 1.0000 0 1.008 -2.522858 -4.065748 3.144844
15125 68 C 6.0000 0 12.011 5.479099 0.002213 0.818564
15126 69 O 8.0000 0 15.999 7.684344 0.003133 0.739799
15127
15128--------------------------------
15129INTERNAL COORDINATES (ANGSTROEM)
15130--------------------------------
15131 Mn 0 0 0 0.000000000000 0.00000000 0.00000000
15132 N 1 0 0 3.328003763040 0.00000000 0.00000000
15133 N 2 1 0 2.170296121575 58.72060087 0.00000000
15134 C 3 2 1 1.364309734396 37.88118650 5.70570268
15135 C 2 1 3 1.393813791296 130.78702859 351.62611904
15136 H 5 2 1 1.076971684478 122.34907770 187.36016476
15137 C 5 2 1 1.355208895362 107.19695419 7.35745236
15138 H 7 5 2 1.077782055579 130.49917103 180.64631466
15139 B 3 2 1 1.566093689311 157.99497955 1.11725094
15140 C 2 1 3 1.503036481025 110.60399586 179.97710041
15141 C 10 2 1 1.519012703025 111.69511905 345.61268366
15142 C 10 2 1 1.538106333814 108.15472743 226.20888769
15143 C 10 2 1 1.536481732085 107.68629340 106.37875480
15144 N 1 2 3 3.328088450829 105.02814984 295.98913318
15145 N 9 3 2 1.566045607860 106.17673464 63.23147655
15146 C 15 9 3 1.364303563842 120.16705216 300.04197044
15147 C 14 1 2 1.393815795628 130.78215812 72.40807270
15148 H 17 14 1 1.076976623668 122.34788375 172.64554978
15149 C 17 14 1 1.355221917395 107.19896578 352.63176933
15150 H 19 17 14 1.077816637375 130.50622615 179.36083798
15151 C 14 1 2 1.503055262431 110.61688237 244.08645286
15152 C 21 14 1 1.519010344924 111.69994160 14.38365799
15153 C 21 14 1 1.538109924832 108.14782726 133.78478429
15154 C 21 14 1 1.536485921510 107.68848342 253.61195703
15155 H 24 21 14 1.094748873584 109.64635930 179.80770080
15156 H 24 21 14 1.094578016611 110.50540048 60.26903570
15157 H 24 21 14 1.094421813158 111.48828344 299.55581636
15158 H 23 21 14 1.094841405435 110.51483153 301.94778746
15159 H 23 21 14 1.094434643886 108.98633558 182.83774861
15160 H 23 21 14 1.093356342218 112.45696272 63.50634745
15161 H 22 21 14 1.091503729967 111.22100939 57.45681005
15162 H 22 21 14 1.089348277270 111.64744569 294.67976666
15163 H 22 21 14 1.094514738745 108.26807544 176.16542514
15164 H 13 10 2 1.094751487330 109.64923543 180.19429520
15165 H 13 10 2 1.094425253551 111.48614709 60.44432665
15166 H 13 10 2 1.094571449027 110.50320195 299.73383256
15167 H 11 10 2 1.091524831203 111.22640815 302.54506060
15168 H 11 10 2 1.094515782088 108.26996871 183.83122104
15169 H 11 10 2 1.089327757744 111.64325696 65.31776401
15170 H 12 10 2 1.094839851224 110.51598835 58.04090961
15171 H 12 10 2 1.093350950853 112.45836893 296.47916444
15172 H 12 10 2 1.094433023044 108.98402857 177.15023246
15173 C 1 2 3 1.806446015759 173.52592758 130.47184064
15174 C 1 2 3 1.806473596731 81.23969421 117.62508245
15175 O 43 1 44 1.161952220346 175.40985732 70.34349392
15176 O 44 1 2 1.161957900641 175.41021242 108.17239594
15177 H 9 3 2 4.804543055370 122.43983370 211.00247746
15178 C 47 9 3 1.087470704697 33.69339832 288.67058005
15179 C 48 47 9 1.398015934130 119.89030725 0.00000000
15180 H 49 48 47 1.087839611324 118.70892996 0.00000000
15181 C 49 48 47 1.403524619667 121.99043842 179.99170923
15182 C 51 49 48 1.409660279058 116.65243761 0.00000000
15183 H 52 51 49 1.088662349483 119.47045635 179.99908465
15184 C 52 51 49 1.395519476927 121.98820216 0.00000000
15185 H 54 52 51 1.087473624202 119.95584962 180.00818941
15186 C 48 47 9 1.395006313510 120.03242563 179.99234757
15187 H 56 48 47 1.086989983801 120.38870564 0.00000000
15188 H 46 44 1 3.467791666582 91.44845344 155.40182490
15189 C 58 46 44 1.086587233243 78.16971478 342.39242368
15190 C 59 58 46 1.396294280230 120.08674592 249.18422330
15191 H 60 59 58 1.086841291426 120.02950824 359.57766382
15192 C 60 59 58 1.396268302404 119.94147832 179.35911298
15193 H 62 60 59 1.086583503351 120.09039339 180.64273857
15194 C 62 60 59 1.393931741461 119.81259555 0.02364312
15195 H 64 62 60 1.087416990492 119.20113879 179.27962264
15196 C 64 62 60 1.414093678039 121.87661375 0.37358531
15197 C 59 58 46 1.393926557638 120.09341173 68.56585932
15198 H 67 59 58 1.087428249897 119.21432844 1.34043506
15199 C 1 2 3 1.761399236243 92.13481468 203.21017781
15200 O 69 1 2 1.167709637453 171.42215300 232.56193074
15201
15202---------------------------
15203INTERNAL COORDINATES (A.U.)
15204---------------------------
15205 Mn 0 0 0 0.000000000000 0.00000000 0.00000000
15206 N 1 0 0 6.289015684805 0.00000000 0.00000000
15207 N 2 1 0 4.101265299288 58.72060087 0.00000000
15208 C 3 2 1 2.578171759852 37.88118650 5.70570268
15209 C 2 1 3 2.633926347232 130.78702859 351.62611904
15210 H 5 2 1 2.035181537652 122.34907770 187.36016476
15211 C 5 2 1 2.560973666489 107.19695419 7.35745236
15212 H 7 5 2 2.036712917098 130.49917103 180.64631466
15213 B 3 2 1 2.959488172860 157.99497955 1.11725094
15214 C 2 1 3 2.840327318430 110.60399586 179.97710041
15215 C 10 2 1 2.870518002665 111.69511905 345.61268366
15216 C 10 2 1 2.906599735758 108.15472743 226.20888769
15217 C 10 2 1 2.903529683413 107.68629340 106.37875480
15218 N 1 2 3 6.289175721534 105.02814984 295.98913318
15219 N 9 3 2 2.959397312086 106.17673464 63.23147655
15220 C 15 9 3 2.578160099194 120.16705216 300.04197044
15221 C 14 1 2 2.633930134870 130.78215812 72.40807270
15222 H 17 14 1 2.035190871367 122.34788375 172.64554978
15223 C 17 14 1 2.560998274564 107.19896578 352.63176933
15224 H 19 17 14 2.036778267223 130.50622615 179.36083798
15225 C 14 1 2 2.840362810144 110.61688237 244.08645286
15226 C 21 14 1 2.870513546499 111.69994160 14.38365799
15227 C 21 14 1 2.906606521798 108.14782726 133.78478429
15228 C 21 14 1 2.903537600280 107.68848342 253.61195703
15229 H 24 21 14 2.068775556493 109.64635930 179.80770080
15230 H 24 21 14 2.068452683605 110.50540048 60.26903570
15231 H 24 21 14 2.068157501859 111.48828344 299.55581636
15232 H 23 21 14 2.068950416349 110.51483153 301.94778746
15233 H 23 21 14 2.068181748421 108.98633558 182.83774861
15234 H 23 21 14 2.066144053577 112.45696272 63.50634745
15235 H 22 21 14 2.062643123791 111.22100939 57.45681005
15236 H 22 21 14 2.058569908500 111.64744569 294.67976666
15237 H 22 21 14 2.068333105768 108.26807544 176.16542514
15238 H 13 10 2 2.068780495756 109.64923543 180.19429520
15239 H 13 10 2 2.068164003259 111.48614709 60.44432665
15240 H 13 10 2 2.068440272671 110.50320195 299.73383256
15241 H 11 10 2 2.062682999347 111.22640815 302.54506060
15242 H 11 10 2 2.068335077401 108.26996871 183.83122104
15243 H 11 10 2 2.058531132215 111.64325696 65.31776401
15244 H 12 10 2 2.068947479317 110.51598835 58.04090961
15245 H 12 10 2 2.066133865375 112.45836893 296.47916444
15246 H 12 10 2 2.068178685473 108.98402857 177.15023246
15247 C 1 2 3 3.413688245497 173.52592758 130.47184064
15248 C 1 2 3 3.413740365981 81.23969421 117.62508245
15249 O 43 1 44 2.195771477155 175.40985732 70.34349392
15250 O 44 1 2 2.195782211357 175.41021242 108.17239594
15251 H 9 3 2 9.079270573282 122.43983370 211.00247746
15252 C 47 9 3 2.055021810539 33.69339832 288.67058005
15253 C 48 47 9 2.641867246363 119.89030725 0.00000000
15254 H 49 48 47 2.055718943034 118.70892996 0.00000000
15255 C 49 48 47 2.652277153387 121.99043842 179.99170923
15256 C 51 49 48 2.663871869287 116.65243761 0.00000000
15257 H 52 51 49 2.057273692835 119.47045635 179.99908465
15258 C 52 51 49 2.637149625945 121.98820216 0.00000000
15259 H 54 52 51 2.055027327605 119.95584962 180.00818941
15260 C 48 47 9 2.636179887624 120.03242563 179.99234757
15261 H 56 48 47 2.054113379699 120.38870564 0.00000000
15262 H 46 44 1 6.553176539334 91.44845344 155.40182490
15263 C 58 46 44 2.053352291444 78.16971478 342.39242368
15264 C 59 58 46 2.638613791995 120.08674592 249.18422330
15265 H 60 59 58 2.053832391833 120.02950824 359.57766382
15266 C 60 59 58 2.638564701019 119.94147832 179.35911298
15267 H 62 60 59 2.053345242969 120.09039339 180.64273857
15268 C 62 60 59 2.634149240740 119.81259555 0.02364312
15269 H 64 62 60 2.054920305404 119.20113879 179.27962264
15270 C 64 62 60 2.672249779204 121.87661375 0.37358531
15271 C 59 58 46 2.634139444736 120.09341173 68.56585932
15272 H 67 59 58 2.054941582595 119.21432844 1.34043506
15273 C 1 2 3 3.328562168998 92.13481468 203.21017781
15274 O 69 1 2 2.206651418727 171.42215300 232.56193074
15275
15276
15277
15278 ************************************************************
15279 * Program running with 16 parallel MPI-processes *
15280 * working on a common directory *
15281 ************************************************************
15282 One Electron integrals ... done
15283 Pre-screening matrix ... done
15284
15285
15286 ************************************************************
15287 * Program running with 16 parallel MPI-processes *
15288 * working on a common directory *
15289 ************************************************************
15290
15291Diagonalization of the overlap matrix:
15292Smallest eigenvalue ... 4.364e-06
15293Time for diagonalization ... 0.307 sec
15294Threshold for overlap eigenvalues ... 1.000e-08
15295Number of eigenvalues below threshold ... 0
15296Time for construction of square roots ... 0.287 sec
15297Total time needed ... 0.602 sec
15298
15299-------------------
15300DFT GRID GENERATION
15301-------------------
15302
15303General Integration Accuracy IntAcc ... 5.010
15304Radial Grid Type RadialGrid ... Gauss-Chebyshev
15305Angular Grid (max. acc.) AngularGrid ... Lebedev-434
15306Angular grid pruning method GridPruning ... 3 (G Style)
15307Weight generation scheme WeightScheme... Becke
15308Basis function cutoff BFCut ... 1.0000e-11
15309Integration weight cutoff WCut ... 1.0000e-14
15310Grids for H and He will be reduced by one unit
15311
15312# of grid points (after initial pruning) ... 625848 ( 0.0 sec)
15313# of grid points (after weights+screening) ... 521468 ( 1.6 sec)
15314nearest neighbour list constructed ... 0.0 sec
15315Grid point re-assignment to atoms done ... 0.2 sec
15316Grid point division into batches done ... 3.2 sec
15317Reduced shell lists constructed in 4.6 sec
15318
15319Total number of grid points ... 521468
15320Total number of batches ... 8186
15321Average number of points per batch ... 63
15322Average number of grid points per atom ... 7450
15323Average number of shells per batch ... 273.38 (49.71%)
15324Average number of basis functions per batch ... 681.65 (49.25%)
15325Average number of large shells per batch ... 177.33 (64.87%)
15326Average number of large basis fcns per batch ... 439.61 (64.49%)
15327Maximum spatial batch extension ... 5.12, 4.63, 7.73 au
15328Average spatial batch extension ... 0.06, 0.06, 0.06 au
15329
15330Time for grid setup = 6.329 sec
15331
15332
15333------------------------------------------------------------------------------
15334 CPCM SOLVATION MODEL
15335------------------------------------------------------------------------------
15336CPCM parameters:
15337 Epsilon ... 7.2500
15338 Refrac ... 1.4070
15339 Rsolv ... 1.3000
15340 Surface type ... GEPOL SES
15341 Epsilon function type ... CPCM
15342Solvent: ... THF
15343SMD-CDS solvent descriptors:
15344 Soln ... 1.4050
15345 Soln25 ... 1.4044
15346 Sola ... 0.0000
15347 Solb ... 0.4800
15348 Solg ... 39.4400
15349 Solc ... 0.0000
15350 Solh ... 0.0000
15351Radii:
15352 Radius for Mn used is 3.7228 Bohr (= 1.9700 Ang.)
15353 Radius for N used is 3.5716 Bohr (= 1.8900 Ang.)
15354 Radius for C used is 3.4960 Bohr (= 1.8500 Ang.)
15355 Radius for H used is 2.2677 Bohr (= 1.2000 Ang.)
15356 Radius for B used is 3.6283 Bohr (= 1.9200 Ang.)
15357 Radius for O used is 4.3350 Bohr (= 2.2940 Ang.)
15358Calculating surface ... done! ( 0.5s)
15359GEPOL surface points ... 2477
15360GEPOL Volume ... 4158.0611
15361GEPOL Surface-area ... 1709.5798
15362Calculating surface distance matrix ... done! ( 0.1s)
15363Performing Cholesky decomposition & store ... done! ( 0.4s)
15364Overall time for CPCM initialization ... 1.0s
15365--------------
15366SCF ITERATIONS
15367--------------
15368ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
15369 *** Starting incremental Fock matrix formation ***
15370 0 -2745.9934945834 0.000000000000 0.00041643 0.00000336 0.0016827 0.7000
15371 1 -2745.9934995328 -0.000004949381 0.00036940 0.00000289 0.0011785 0.7000
15372 ***Turning on DIIS***
15373 2 -2745.9935033188 -0.000003786079 0.00102772 0.00000739 0.0008250 0.0000
15374 3 -2745.9935124690 -0.000009150161 0.00055782 0.00000192 0.0000692 0.0000
15375 4 -2745.9935124881 -0.000000019107 0.00016947 0.00000086 0.0002411 0.0000
15376 5 -2745.9935120562 0.000000431849 0.00014606 0.00000082 0.0005627 0.0000
15377 6 -2745.9935125218 -0.000000465564 0.00033117 0.00000169 0.0000166 0.0000
15378 7 -2745.9935127179 -0.000000196051 0.00019226 0.00000113 0.0000254 0.0000
15379 8 -2745.9935128181 -0.000000100238 0.00029383 0.00000161 0.0000049 0.0000
15380 9 -2745.9935128485 -0.000000030420 0.00019452 0.00000106 0.0000033 0.0000
15381 10 -2745.9935128015 0.000000047065 0.00019808 0.00000081 0.0000012 0.0000
15382 11 -2745.9935128181 -0.000000016597 0.00012420 0.00000052 0.0000023 0.0000
15383 ***DIIS convergence achieved***
15384
15385 *****************************************************
15386 * SUCCESS *
15387 * SCF CONVERGED AFTER 12 CYCLES *
15388 *****************************************************
15389
15390
15391SMD CDS free energy correction energy : -8.12400 Kcal/mol
15392Total Energy after SMD CDS correction = -2746.006459264 Eh
15393Total Energy : -2746.00645926 Eh -74722.63458 eV
15394 Last Energy change ... -2.9703e-08 Tolerance : 1.0000e-08
15395 Last MAX-Density change ... 2.7115e-04 Tolerance : 1.0000e-07
15396 **** THE GBW FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.gbw) ****
15397 **** DENSITY FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.scfp.tmp) ****
15398 **** ENERGY FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.en.tmp) ****
15399Total SCF time: 0 days 0 hours 2 min 43 sec
15400
15401
15402-------------------------------------------------------------------------------
15403 DFT DISPERSION CORRECTION
15404
15405 DFTD3 V3.1 Rev 1
15406 USING Becke-Johnson damping
15407-------------------------------------------------------------------------------
15408------------------------- ----------------
15409Dispersion correction -0.156671016
15410------------------------- ----------------
15411
15412
15413------------------------- --------------------
15414FINAL SINGLE POINT ENERGY -2746.163130280905
15415------------------------- --------------------
15416
15417
15418
15419 ************************************************************
15420 * Program running with 16 parallel MPI-processes *
15421 * working on a common directory *
15422 ************************************************************
15423------------------------------------------------------------------------------
15424 ORCA SCF GRADIENT CALCULATION
15425------------------------------------------------------------------------------
15426
15427Gradient of the Kohn-Sham DFT energy:
15428Kohn-Sham wavefunction type ... RKS
15429Hartree-Fock exchange scaling ... 0.000
15430Number of operators ... 1
15431Number of atoms ... 70
15432Basis set dimensions ... 1384
15433Integral neglect threshold ... 2.5e-11
15434Integral primitive cutoff ... 2.5e-12
15435
15436Nuclear repulsion gradient ... done
15437One Electron Gradient ... done
15438Pre-screening matrix ... done
15439RI-J gradient ... done
15440Exchange-correlation gradient ... done
15441Dispersion correction ... done
15442
15443------------------
15444CARTESIAN GRADIENT
15445------------------
15446
15447 1 Mn : -0.000093678 -0.000007402 -0.000302273
15448 2 N : -0.000047641 0.000058004 0.000003182
15449 3 N : 0.000066180 0.000102384 0.000017430
15450 4 C : 0.000066595 -0.000067458 0.000024693
15451 5 C : -0.000068343 -0.000024432 -0.000043870
15452 6 H : -0.000001244 -0.000017285 -0.000026028
15453 7 C : -0.000047659 -0.000084080 0.000014918
15454 8 H : -0.000009623 -0.000017277 -0.000017500
15455 9 B : 0.000014881 0.000004492 0.000026395
15456 10 C : 0.000088973 -0.000019330 0.000013605
15457 11 C : -0.000110534 -0.000006878 -0.000049961
15458 12 C : -0.000056261 0.000037887 0.000084203
15459 13 C : -0.000044906 0.000084544 -0.000051672
15460 14 N : -0.000043159 -0.000070161 -0.000013610
15461 15 N : 0.000071052 -0.000107827 0.000010367
15462 16 C : 0.000054373 0.000081078 0.000055897
15463 17 C : -0.000068309 0.000038226 -0.000023491
15464 18 H : 0.000001830 0.000020699 -0.000031772
15465 19 C : -0.000053034 0.000057135 0.000004813
15466 20 H : -0.000022676 0.000006219 -0.000021726
15467 21 C : 0.000095982 0.000004310 0.000003169
15468 22 C : -0.000100248 0.000003985 -0.000073874
15469 23 C : -0.000056873 -0.000041783 0.000088248
15470 24 C : -0.000047227 -0.000080699 -0.000052653
15471 25 H : -0.000000378 0.000019567 -0.000000511
15472 26 H : -0.000008549 0.000027535 0.000010814
15473 27 H : -0.000002817 0.000022474 0.000012218
15474 28 H : -0.000009374 0.000009403 -0.000033204
15475 29 H : -0.000001093 0.000009521 -0.000035213
15476 30 H : -0.000019983 0.000008001 -0.000027436
15477 31 H : 0.000010625 0.000002760 0.000004826
15478 32 H : 0.000015568 -0.000012536 0.000015087
15479 33 H : 0.000010102 0.000007763 -0.000002587
15480 34 H : 0.000000619 -0.000022190 0.000001157
15481 35 H : -0.000006743 -0.000021474 0.000010266
15482 36 H : -0.000007597 -0.000027320 0.000009803
15483 37 H : 0.000015393 0.000022002 0.000005183
15484 38 H : 0.000010521 -0.000008138 -0.000001793
15485 39 H : 0.000010963 0.000003341 0.000007554
15486 40 H : -0.000009338 -0.000009806 -0.000033241
15487 41 H : -0.000009692 -0.000008148 -0.000028073
15488 42 H : -0.000001709 -0.000008610 -0.000032523
15489 43 C : 0.000057509 -0.000108131 0.000373918
15490 44 C : 0.000062405 0.000112270 0.000380961
15491 45 O : -0.000068815 0.000098947 -0.000208075
15492 46 O : -0.000068932 -0.000104494 -0.000219058
15493 47 H : -0.000000049 -0.000002998 0.000030975
15494 48 C : -0.000048440 0.000002143 -0.000024775
15495 49 C : 0.000045375 0.000013401 -0.000030052
15496 50 H : 0.000005110 -0.000000278 0.000017791
15497 51 C : -0.000037243 -0.000014713 0.000102458
15498 52 C : -0.000056391 0.000016752 -0.000079310
15499 53 H : 0.000016619 0.000012810 0.000007787
15500 54 C : 0.000010165 0.000002324 -0.000018058
15501 55 H : -0.000005599 -0.000001260 -0.000006961
15502 56 C : -0.000032170 -0.000001062 0.000030389
15503 57 H : -0.000019868 -0.000000965 0.000014881
15504 58 H : 0.000004213 -0.000008501 0.000010214
15505 59 C : -0.000026231 0.000024586 -0.000000284
15506 60 C : 0.000000432 0.000004603 0.000001389
15507 61 H : 0.000000345 0.000000842 0.000008346
15508 62 C : -0.000028399 -0.000026640 0.000003017
15509 63 H : 0.000004742 0.000008972 0.000010455
15510 64 C : 0.000060369 0.000039629 -0.000004366
15511 65 H : -0.000035780 0.000015465 -0.000017538
15512 66 C : -0.000038337 0.000004348 -0.000055412
15513 67 C : 0.000051854 -0.000039385 -0.000005913
15514 68 H : -0.000034328 -0.000017576 -0.000017984
15515 69 C : 0.000058337 0.000001684 -0.000131144
15516 70 O : -0.000050787 0.000001461 0.000036622
15517
15518Difference to translation invariance:
15519 : -0.0005889243 0.0000027311 -0.0002689111
15520
15521Norm of the cartesian gradient ... 0.0009094106
15522RMS gradient ... 0.0000627553
15523MAX gradient ... 0.0003809607
15524
15525-------
15526TIMINGS
15527-------
15528
15529Total SCF gradient time ... 61.421 sec
15530
15531One electron gradient .... 2.406 sec ( 3.9%)
15532Prescreening matrices .... 0.727 sec ( 1.2%)
15533RI-J Coulomb gradient .... 10.633 sec ( 17.3%)
15534XC gradient .... 26.101 sec ( 42.5%)
15535CPCM gradient .... 20.496 sec ( 33.4%)
15536 A-Matrix (El+Nuc) .... 0.238 sec ( 0.4%)
15537 Potential .... 20.258 sec ( 33.0%)
15538------------------------------------------------------------------------------
15539 ORCA GEOMETRY RELAXATION STEP
15540------------------------------------------------------------------------------
15541
15542Reading the OPT-File .... done
15543Getting information on internals .... done
15544Copying old internal coords+grads .... done
15545Making the new internal coordinates .... (new redundants).... done
15546Validating the new internal coordinates .... (new redundants).... done
15547Calculating the B-matrix .... done
15548Calculating the G,G- and P matrices .... done
15549Transforming gradient to internals .... done
15550Projecting the internal gradient .... done
15551Number of atoms .... 70
15552Number of internal coordinates .... 441
15553Current Energy .... -2746.163130281 Eh
15554Current gradient norm .... 0.000909411 Eh/bohr
15555Maximum allowed component of the step .... 0.300
15556Current trust radius .... 0.300
15557Updating the Hessian (BFGS) .... done
15558Forming the augmented Hessian .... done
15559Diagonalizing the augmented Hessian .... done
15560Last element of RFO vector .... 0.999985708
15561Lowest eigenvalues of augmented Hessian:
15562 -0.000001016 0.004208513 0.007331430 0.008857739 0.009676452
15563Length of the computed step .... 0.005346512
15564The final length of the internal step .... 0.005346512
15565Converting the step to cartesian space:
15566 Initial RMS(Int)= 0.0002545958
15567Transforming coordinates:
15568 Iter 0: RMS(Cart)= 0.0014355358 RMS(Int)= 0.7328336438
15569 Iter 1: RMS(Cart)= 0.0000224090 RMS(Int)= 0.0000092031
15570 Iter 2: RMS(Cart)= 0.0000111950 RMS(Int)= 0.0000045985
15571 Iter 3: RMS(Cart)= 0.0000055974 RMS(Int)= 0.0000022992
15572 Iter 4: RMS(Cart)= 0.0000027986 RMS(Int)= 0.0000011495
15573 Iter 5: RMS(Cart)= 0.0000013993 RMS(Int)= 0.0000005748
15574 Iter 6: RMS(Cart)= 0.0000006996 RMS(Int)= 0.0000002874
15575 Iter 7: RMS(Cart)= 0.0000003498 RMS(Int)= 0.0000001437
15576 Iter 8: RMS(Cart)= 0.0000001749 RMS(Int)= 0.0000000718
15577 Iter 9: RMS(Cart)= 0.0000000874 RMS(Int)= 0.0000000359
15578done
15579Storing new coordinates .... done
15580
15581 .--------------------.
15582 ----------------------|Geometry convergence|-------------------------
15583 Item value Tolerance Converged
15584 ---------------------------------------------------------------------
15585 Energy change 0.0000173947 0.0000010000 NO
15586 RMS gradient 0.0000246196 0.0000300000 YES
15587 MAX gradient 0.0001952436 0.0001000000 NO
15588 RMS step 0.0002545958 0.0006000000 YES
15589 MAX step 0.0016408037 0.0010000000 NO
15590 ........................................................
15591 Max(Bonds) 0.0001 Max(Angles) 0.03
15592 Max(Dihed) 0.09 Max(Improp) 0.00
15593 ---------------------------------------------------------------------
15594
15595The optimization has not yet converged - more geometry cycles are needed
15596
15597
15598 ---------------------------------------------------------------------------
15599 Redundant Internal Coordinates
15600 (Angstroem and degrees)
15601
15602 Definition Value dE/dq Step New-Value
15603 ----------------------------------------------------------------------------
15604 1. B(C 3,Mn 0) 2.1101 -0.000012 0.0001 2.1102
15605 2. B(C 3,N 2) 1.3643 0.000003 -0.0000 1.3643
15606 3. B(C 3,N 1) 1.3775 -0.000042 0.0000 1.3775
15607 4. B(C 4,N 1) 1.3938 0.000051 -0.0001 1.3938
15608 5. B(H 5,C 4) 1.0770 0.000026 -0.0000 1.0770
15609 6. B(C 6,C 4) 1.3552 -0.000007 -0.0000 1.3552
15610 7. B(C 6,N 2) 1.3795 0.000117 -0.0001 1.3794
15611 8. B(H 7,C 6) 1.0778 0.000004 0.0000 1.0778
15612 9. B(B 8,N 2) 1.5661 0.000023 -0.0001 1.5660
15613 10. B(C 9,N 1) 1.5030 -0.000002 -0.0000 1.5030
15614 11. B(C 10,C 9) 1.5190 -0.000025 0.0000 1.5190
15615 12. B(C 11,C 9) 1.5381 -0.000023 0.0000 1.5381
15616 13. B(C 12,C 9) 1.5365 -0.000012 0.0000 1.5365
15617 14. B(N 14,B 8) 1.5660 -0.000023 -0.0001 1.5660
15618 15. B(C 15,Mn 0) 2.1100 0.000015 0.0001 2.1101
15619 16. B(C 15,N 14) 1.3643 0.000003 0.0000 1.3643
15620 17. B(C 15,N 13) 1.3775 -0.000019 0.0000 1.3775
15621 18. B(C 16,N 13) 1.3938 0.000059 -0.0001 1.3937
15622 19. B(H 17,C 16) 1.0770 0.000032 -0.0000 1.0770
15623 20. B(C 18,C 16) 1.3552 -0.000009 -0.0000 1.3552
15624 21. B(C 18,N 14) 1.3795 0.000092 -0.0001 1.3794
15625 22. B(H 19,C 18) 1.0778 0.000017 -0.0000 1.0778
15626 23. B(C 20,N 13) 1.5031 0.000003 -0.0000 1.5030
15627 24. B(C 21,C 20) 1.5190 -0.000029 0.0000 1.5190
15628 25. B(C 22,C 20) 1.5381 -0.000028 0.0000 1.5382
15629 26. B(C 23,C 20) 1.5365 -0.000008 0.0000 1.5365
15630 27. B(H 24,C 23) 1.0947 0.000017 -0.0000 1.0947
15631 28. B(H 25,C 23) 1.0946 0.000011 -0.0000 1.0946
15632 29. B(H 26,C 23) 1.0944 0.000002 -0.0000 1.0944
15633 30. B(H 27,C 22) 1.0948 0.000006 -0.0000 1.0948
15634 31. B(H 28,C 22) 1.0944 0.000018 -0.0000 1.0944
15635 32. B(H 29,C 22) 1.0934 0.000018 -0.0000 1.0933
15636 33. B(H 30,C 21) 1.0915 -0.000007 0.0000 1.0915
15637 34. B(H 31,C 21) 1.0893 0.000025 -0.0000 1.0893
15638 35. B(H 32,C 21) 1.0945 0.000019 -0.0000 1.0945
15639 36. B(H 33,C 12) 1.0948 0.000020 -0.0000 1.0947
15640 37. B(H 34,C 12) 1.0944 0.000005 -0.0000 1.0944
15641 38. B(H 35,C 12) 1.0946 0.000009 -0.0000 1.0946
15642 39. B(H 36,C 10) 1.0915 0.000015 -0.0000 1.0915
15643 40. B(H 37,C 10) 1.0945 0.000019 -0.0000 1.0945
15644 41. B(H 38,C 10) 1.0893 0.000015 0.0000 1.0893
15645 42. B(H 39,C 11) 1.0948 0.000006 -0.0000 1.0948
15646 43. B(H 40,C 11) 1.0934 0.000010 -0.0000 1.0933
15647 44. B(H 41,C 11) 1.0944 0.000016 -0.0000 1.0944
15648 45. B(C 42,Mn 0) 1.8064 0.000113 -0.0000 1.8064
15649 46. B(C 43,Mn 0) 1.8065 0.000112 -0.0000 1.8064
15650 47. B(O 44,C 42) 1.1620 -0.000081 0.0001 1.1620
15651 48. B(O 45,C 43) 1.1620 -0.000084 0.0001 1.1620
15652 49. B(C 47,H 46) 1.0875 0.000015 -0.0000 1.0875
15653 50. B(C 48,C 47) 1.3980 0.000031 -0.0000 1.3980
15654 51. B(H 49,C 48) 1.0878 0.000018 -0.0000 1.0878
15655 52. B(C 50,C 48) 1.4035 -0.000046 0.0000 1.4036
15656 53. B(C 50,B 8) 1.6194 0.000019 0.0001 1.6194
15657 54. B(C 51,C 50) 1.4097 0.000067 -0.0001 1.4096
15658 55. B(H 52,C 51) 1.0887 0.000013 -0.0000 1.0887
15659 56. B(C 53,C 51) 1.3955 0.000007 -0.0000 1.3955
15660 57. B(H 54,C 53) 1.0875 0.000008 0.0000 1.0875
15661 58. B(C 55,C 53) 1.3972 0.000059 -0.0001 1.3971
15662 59. B(C 55,C 47) 1.3950 0.000009 -0.0000 1.3950
15663 60. B(H 56,C 55) 1.0870 0.000008 -0.0000 1.0870
15664 61. B(C 58,H 57) 1.0866 0.000014 -0.0000 1.0866
15665 62. B(C 59,C 58) 1.3963 0.000005 -0.0000 1.3963
15666 63. B(H 60,C 59) 1.0868 0.000010 -0.0000 1.0868
15667 64. B(C 61,C 59) 1.3963 -0.000001 -0.0000 1.3963
15668 65. B(H 62,C 61) 1.0866 0.000014 -0.0000 1.0866
15669 66. B(C 63,C 61) 1.3939 0.000022 -0.0000 1.3939
15670 67. B(H 64,C 63) 1.0874 0.000021 -0.0000 1.0874
15671 68. B(C 65,C 63) 1.4141 0.000037 -0.0000 1.4141
15672 69. B(C 65,B 8) 1.6247 -0.000043 0.0001 1.6248
15673 70. B(C 65,Mn 0) 2.5945 -0.000026 0.0000 2.5945
15674 71. B(C 66,C 65) 1.4141 0.000036 -0.0000 1.4141
15675 72. B(C 66,C 58) 1.3939 0.000022 -0.0000 1.3939
15676 73. B(H 67,C 66) 1.0874 0.000024 -0.0000 1.0874
15677 74. B(C 68,Mn 0) 1.7614 0.000036 0.0000 1.7614
15678 75. B(O 69,C 68) 1.1677 -0.000045 0.0000 1.1677
15679 76. A(C 3,Mn 0,C 42) 170.10 -0.000021 0.00 170.11
15680 77. A(C 15,Mn 0,C 65) 79.75 0.000008 -0.00 79.74
15681 78. A(C 3,Mn 0,C 68) 103.83 -0.000026 0.00 103.83
15682 79. A(C 42,Mn 0,C 43) 92.45 0.000021 -0.00 92.45
15683 80. A(C 43,Mn 0,C 68) 85.97 0.000044 -0.01 85.95
15684 81. A(C 3,Mn 0,C 15) 86.50 0.000015 -0.01 86.49
15685 82. A(C 15,Mn 0,C 42) 89.75 -0.000022 0.01 89.76
15686 83. A(C 42,Mn 0,C 68) 85.96 0.000047 -0.01 85.95
15687 84. A(C 3,Mn 0,C 65) 79.74 0.000010 -0.00 79.74
15688 85. A(C 42,Mn 0,C 65) 90.58 -0.000030 0.01 90.59
15689 86. A(C 3,Mn 0,C 43) 89.75 -0.000021 0.01 89.76
15690 87. A(C 43,Mn 0,C 65) 90.57 -0.000028 0.01 90.58
15691 88. A(C 15,Mn 0,C 43) 170.10 -0.000020 0.00 170.10
15692 89. A(C 15,Mn 0,C 68) 103.82 -0.000024 0.01 103.83
15693 90. A(C 3,N 1,C 4) 109.93 0.000049 -0.01 109.93
15694 91. A(C 3,N 1,C 9) 131.91 -0.000058 0.01 131.92
15695 92. A(C 4,N 1,C 9) 118.12 0.000009 -0.00 118.12
15696 93. A(C 3,N 2,B 8) 120.16 0.000003 0.00 120.16
15697 94. A(C 6,N 2,B 8) 128.54 0.000008 0.00 128.54
15698 95. A(C 3,N 2,C 6) 111.21 -0.000011 -0.00 111.21
15699 96. A(N 1,C 3,N 2) 104.66 -0.000006 0.00 104.66
15700 97. A(Mn 0,C 3,N 1) 144.39 0.000023 -0.01 144.38
15701 98. A(Mn 0,C 3,N 2) 110.03 -0.000016 0.00 110.03
15702 99. A(N 1,C 4,C 6) 107.20 -0.000030 0.00 107.20
15703 100. A(H 5,C 4,C 6) 130.45 0.000023 -0.00 130.45
15704 101. A(N 1,C 4,H 5) 122.35 0.000006 -0.00 122.35
15705 102. A(N 2,C 6,C 4) 106.98 -0.000003 0.00 106.98
15706 103. A(N 2,C 6,H 7) 122.52 0.000025 -0.00 122.51
15707 104. A(C 4,C 6,H 7) 130.50 -0.000022 0.00 130.50
15708 105. A(C 50,B 8,C 65) 112.65 -0.000017 0.00 112.65
15709 106. A(N 14,B 8,C 50) 111.18 -0.000008 0.01 111.18
15710 107. A(N 2,B 8,C 65) 107.67 0.000001 -0.01 107.67
15711 108. A(N 14,B 8,C 65) 107.68 0.000007 -0.01 107.67
15712 109. A(N 2,B 8,N 14) 106.18 -0.000006 0.01 106.19
15713 110. A(N 2,B 8,C 50) 111.19 0.000024 -0.01 111.18
15714 111. A(N 1,C 9,C 10) 111.70 -0.000004 0.00 111.70
15715 112. A(C 11,C 9,C 12) 110.83 -0.000002 -0.00 110.83
15716 113. A(N 1,C 9,C 12) 107.69 0.000000 0.00 107.69
15717 114. A(N 1,C 9,C 11) 108.15 -0.000011 0.00 108.16
15718 115. A(C 10,C 9,C 12) 109.91 0.000002 -0.00 109.91
15719 116. A(C 10,C 9,C 11) 108.56 0.000014 -0.00 108.56
15720 117. A(H 36,C 10,H 37) 108.17 -0.000017 0.01 108.17
15721 118. A(H 37,C 10,H 38) 107.80 -0.000017 0.02 107.82
15722 119. A(C 9,C 10,H 38) 111.64 0.000012 -0.01 111.63
15723 120. A(C 9,C 10,H 37) 108.27 0.000001 -0.00 108.27
15724 121. A(C 9,C 10,H 36) 111.23 0.000045 -0.02 111.21
15725 122. A(H 36,C 10,H 38) 109.60 -0.000027 0.01 109.61
15726 123. A(H 39,C 11,H 40) 108.61 -0.000026 0.01 108.62
15727 124. A(H 40,C 11,H 41) 107.68 -0.000023 0.01 107.70
15728 125. A(H 39,C 11,H 41) 108.47 -0.000026 0.01 108.48
15729 126. A(C 9,C 11,H 41) 108.98 0.000022 -0.01 108.98
15730 127. A(C 9,C 11,H 40) 112.46 0.000019 -0.01 112.45
15731 128. A(C 9,C 11,H 39) 110.52 0.000030 -0.01 110.50
15732 129. A(C 9,C 12,H 33) 109.65 0.000010 -0.00 109.65
15733 130. A(H 33,C 12,H 35) 108.49 -0.000024 0.01 108.50
15734 131. A(H 34,C 12,H 35) 108.47 -0.000029 0.01 108.48
15735 132. A(C 9,C 12,H 35) 110.50 0.000035 -0.01 110.49
15736 133. A(H 33,C 12,H 34) 108.16 -0.000022 0.01 108.17
15737 134. A(C 9,C 12,H 34) 111.49 0.000027 -0.01 111.47
15738 135. A(C 15,N 13,C 16) 109.93 0.000047 -0.00 109.93
15739 136. A(C 16,N 13,C 20) 118.12 -0.000041 0.00 118.12
15740 137. A(C 15,N 13,C 20) 131.91 -0.000006 0.00 131.92
15741 138. A(C 15,N 14,C 18) 111.22 0.000017 -0.00 111.21
15742 139. A(B 8,N 14,C 18) 128.53 -0.000040 0.00 128.54
15743 140. A(B 8,N 14,C 15) 120.17 0.000023 0.00 120.17
15744 141. A(N 13,C 15,N 14) 104.66 -0.000028 0.00 104.66
15745 142. A(Mn 0,C 15,N 13) 144.40 0.000062 -0.01 144.38
15746 143. A(Mn 0,C 15,N 14) 110.02 -0.000033 0.00 110.03
15747 144. A(N 13,C 16,H 17) 122.35 0.000001 -0.00 122.35
15748 145. A(H 17,C 16,C 18) 130.45 0.000024 -0.00 130.45
15749 146. A(N 13,C 16,C 18) 107.20 -0.000025 0.00 107.20
15750 147. A(C 16,C 18,H 19) 130.51 -0.000008 -0.00 130.51
15751 148. A(N 14,C 18,H 19) 122.51 0.000020 -0.00 122.51
15752 149. A(N 14,C 18,C 16) 106.98 -0.000012 0.00 106.98
15753 150. A(C 22,C 20,C 23) 110.83 0.000005 -0.00 110.83
15754 151. A(C 21,C 20,C 23) 109.91 0.000001 -0.00 109.91
15755 152. A(N 13,C 20,C 23) 107.69 -0.000004 0.00 107.69
15756 153. A(C 21,C 20,C 22) 108.56 0.000006 -0.00 108.56
15757 154. A(N 13,C 20,C 22) 108.15 -0.000025 0.01 108.16
15758 155. A(N 13,C 20,C 21) 111.70 0.000016 -0.00 111.70
15759 156. A(H 31,C 21,H 32) 107.80 -0.000020 0.01 107.82
15760 157. A(H 30,C 21,H 32) 108.16 -0.000014 0.01 108.17
15761 158. A(C 20,C 21,H 32) 108.27 -0.000000 -0.00 108.26
15762 159. A(H 30,C 21,H 31) 109.61 -0.000025 0.01 109.61
15763 160. A(C 20,C 21,H 31) 111.65 0.000028 -0.01 111.63
15764 161. A(C 20,C 21,H 30) 111.22 0.000028 -0.01 111.21
15765 162. A(H 28,C 22,H 29) 107.69 -0.000020 0.01 107.70
15766 163. A(H 27,C 22,H 29) 108.61 -0.000024 0.01 108.62
15767 164. A(C 20,C 22,H 29) 112.46 0.000010 -0.01 112.45
15768 165. A(H 27,C 22,H 28) 108.47 -0.000027 0.01 108.48
15769 166. A(C 20,C 22,H 28) 108.99 0.000027 -0.01 108.98
15770 167. A(C 20,C 22,H 27) 110.51 0.000030 -0.01 110.50
15771 168. A(H 25,C 23,H 26) 108.47 -0.000030 0.01 108.48
15772 169. A(H 24,C 23,H 26) 108.16 -0.000023 0.01 108.17
15773 170. A(C 20,C 23,H 26) 111.49 0.000032 -0.01 111.47
15774 171. A(H 24,C 23,H 25) 108.49 -0.000023 0.01 108.50
15775 172. A(C 20,C 23,H 25) 110.51 0.000035 -0.01 110.49
15776 173. A(C 20,C 23,H 24) 109.65 0.000006 -0.00 109.64
15777 174. L(Mn 0,C 42,O 44,C 65, 2) 178.06 0.000185 -0.03 178.03
15778 175. L(Mn 0,C 42,O 44,C 65, 1) 184.32 0.000007 0.00 184.32
15779 176. L(Mn 0,C 43,O 45,C 65, 2) 181.94 -0.000195 0.03 181.97
15780 177. L(Mn 0,C 43,O 45,C 65, 1) 184.32 0.000014 0.00 184.33
15781 178. A(C 48,C 47,C 55) 120.08 0.000003 -0.00 120.08
15782 179. A(H 46,C 47,C 55) 120.03 0.000021 -0.00 120.03
15783 180. A(H 46,C 47,C 48) 119.89 -0.000024 0.00 119.89
15784 181. A(H 49,C 48,C 50) 119.30 -0.000010 0.00 119.30
15785 182. A(C 47,C 48,C 50) 121.99 0.000007 -0.00 121.99
15786 183. A(C 47,C 48,H 49) 118.71 0.000002 0.00 118.71
15787 184. A(C 48,C 50,C 51) 116.65 0.000009 0.00 116.65
15788 185. A(B 8,C 50,C 51) 121.21 0.000008 0.01 121.21
15789 186. A(B 8,C 50,C 48) 122.14 -0.000017 -0.01 122.13
15790 187. A(H 52,C 51,C 53) 118.54 0.000031 -0.00 118.54
15791 188. A(C 50,C 51,C 53) 121.99 -0.000008 -0.00 121.99
15792 189. A(C 50,C 51,H 52) 119.47 -0.000023 0.01 119.48
15793 190. A(H 54,C 53,C 55) 120.05 0.000014 -0.00 120.05
15794 191. A(C 51,C 53,C 55) 119.99 -0.000008 0.00 120.00
15795 192. A(C 51,C 53,H 54) 119.96 -0.000006 0.00 119.96
15796 193. A(C 53,C 55,H 56) 120.31 0.000012 -0.00 120.31
15797 194. A(C 47,C 55,H 56) 120.39 -0.000009 0.00 120.39
15798 195. A(C 47,C 55,C 53) 119.30 -0.000004 0.00 119.30
15799 196. A(H 57,C 58,C 59) 120.09 -0.000012 0.00 120.09
15800 197. A(C 59,C 58,C 66) 119.82 0.000011 -0.00 119.82
15801 198. A(H 57,C 58,C 66) 120.09 0.000000 -0.00 120.09
15802 199. A(H 60,C 59,C 61) 120.03 -0.000002 0.00 120.03
15803 200. A(C 58,C 59,C 61) 119.94 0.000003 -0.00 119.94
15804 201. A(C 58,C 59,H 60) 120.03 -0.000001 0.00 120.03
15805 202. A(H 62,C 61,C 63) 120.09 0.000002 -0.00 120.09
15806 203. A(C 59,C 61,C 63) 119.81 0.000010 -0.00 119.81
15807 204. A(C 59,C 61,H 62) 120.09 -0.000012 0.00 120.09
15808 205. A(H 64,C 63,C 65) 118.91 0.000001 0.00 118.91
15809 206. A(C 61,C 63,C 65) 121.88 -0.000015 0.00 121.88
15810 207. A(C 61,C 63,H 64) 119.20 0.000014 -0.00 119.20
15811 208. A(Mn 0,C 65,B 8) 85.33 -0.000000 0.00 85.34
15812 209. A(C 63,C 65,C 66) 116.68 0.000007 -0.00 116.68
15813 210. A(B 8,C 65,C 66) 121.05 -0.000001 0.00 121.05
15814 211. A(Mn 0,C 65,C 66) 97.99 0.000004 -0.00 97.98
15815 212. A(B 8,C 65,C 63) 121.06 -0.000006 -0.00 121.06
15816 213. A(Mn 0,C 65,C 63) 97.96 -0.000007 -0.00 97.95
15817 214. A(C 65,C 66,H 67) 118.91 0.000003 0.00 118.91
15818 215. A(C 58,C 66,H 67) 119.21 0.000014 -0.00 119.21
15819 216. A(C 58,C 66,C 65) 121.87 -0.000017 0.00 121.87
15820 217. A(Mn 0,C 68,O 69) 171.42 -0.000099 0.00 171.42
15821 218. D(Mn 0,C 3,N 2,C 6) -170.70 0.000001 -0.01 -170.70
15822 219. D(N 2,C 3,Mn 0,C 42) 11.29 0.000005 -0.06 11.23
15823 220. D(N 1,C 3,N 2,B 8) 178.01 -0.000000 0.02 178.03
15824 221. D(N 1,C 3,N 2,C 6) 1.10 0.000007 -0.01 1.09
15825 222. D(Mn 0,C 3,N 1,C 9) -11.92 0.000003 -0.02 -11.94
15826 223. D(N 2,C 3,N 1,C 9) -178.61 0.000002 -0.02 -178.63
15827 224. D(N 1,C 3,Mn 0,C 68) 33.71 0.000014 -0.01 33.70
15828 225. D(N 2,C 3,Mn 0,C 65) 23.59 0.000000 -0.01 23.58
15829 226. D(N 2,C 3,Mn 0,C 68) -160.00 0.000016 -0.02 -160.02
15830 227. D(Mn 0,C 3,N 1,C 4) 165.75 0.000004 -0.01 165.74
15831 228. D(Mn 0,C 3,N 2,B 8) 6.21 -0.000006 0.02 6.24
15832 229. D(N 1,C 3,Mn 0,C 43) -52.07 -0.000026 -0.00 -52.07
15833 230. D(N 2,C 3,Mn 0,C 15) -56.61 -0.000005 -0.01 -56.63
15834 231. D(N 2,C 3,Mn 0,C 43) 114.22 -0.000024 -0.01 114.21
15835 232. D(N 1,C 3,Mn 0,C 15) 137.09 -0.000007 -0.00 137.09
15836 233. D(N 1,C 3,Mn 0,C 42) -155.00 0.000003 -0.05 -155.05
15837 234. D(N 1,C 3,Mn 0,C 65) -142.70 -0.000002 -0.01 -142.71
15838 235. D(N 2,C 3,N 1,C 4) -0.95 0.000003 0.00 -0.95
15839 236. D(C 6,C 4,N 1,C 9) 178.49 -0.000013 0.03 178.52
15840 237. D(H 5,C 4,N 1,C 9) -1.51 -0.000009 0.02 -1.48
15841 238. D(C 6,C 4,N 1,C 3) 0.46 -0.000012 0.01 0.47
15842 239. D(H 5,C 4,N 1,C 3) -179.54 -0.000008 0.01 -179.53
15843 240. D(H 7,C 6,C 4,H 5) 0.64 -0.000005 0.01 0.65
15844 241. D(N 2,C 6,C 4,H 5) -179.78 0.000011 -0.01 -179.79
15845 242. D(N 2,C 6,C 4,N 1) 0.22 0.000017 -0.02 0.20
15846 243. D(C 4,C 6,N 2,C 3) -0.85 -0.000015 0.02 -0.83
15847 244. D(H 7,C 6,C 4,N 1) -179.35 0.000000 0.00 -179.35
15848 245. D(H 7,C 6,N 2,C 3) 178.77 -0.000001 -0.00 178.77
15849 246. D(H 7,C 6,N 2,B 8) 2.18 0.000008 -0.03 2.15
15850 247. D(C 4,C 6,N 2,B 8) -177.43 -0.000007 -0.01 -177.45
15851 248. D(N 14,B 8,N 2,C 3) 59.97 0.000006 -0.02 59.95
15852 249. D(C 65,B 8,N 2,C 3) -55.13 -0.000000 -0.01 -55.14
15853 250. D(C 65,B 8,N 2,C 6) 121.19 -0.000010 0.02 121.21
15854 251. D(C 50,B 8,N 2,C 6) -2.66 -0.000004 0.03 -2.63
15855 252. D(N 14,B 8,N 2,C 6) -123.71 -0.000004 0.01 -123.69
15856 253. D(C 50,B 8,N 2,C 3) -178.97 0.000006 -0.01 -178.98
15857 254. D(C 12,C 9,N 1,C 4) -66.46 0.000007 -0.05 -66.51
15858 255. D(C 12,C 9,N 1,C 3) 111.05 0.000009 -0.03 111.02
15859 256. D(C 11,C 9,N 1,C 4) 53.37 -0.000002 -0.04 53.33
15860 257. D(C 11,C 9,N 1,C 3) -129.12 0.000000 -0.03 -129.15
15861 258. D(C 10,C 9,N 1,C 4) 172.78 0.000006 -0.05 172.73
15862 259. D(C 10,C 9,N 1,C 3) -9.72 0.000008 -0.03 -9.74
15863 260. D(H 37,C 10,C 9,N 1) -176.17 -0.000004 0.01 -176.16
15864 261. D(H 38,C 10,C 9,C 12) -54.14 0.000011 -0.01 -54.15
15865 262. D(H 37,C 10,C 9,C 11) -57.00 -0.000010 0.01 -57.00
15866 263. D(H 37,C 10,C 9,C 12) 64.37 -0.000003 0.00 64.37
15867 264. D(H 38,C 10,C 9,C 11) -175.52 0.000003 -0.00 -175.52
15868 265. D(H 36,C 10,C 9,C 11) 61.71 -0.000004 0.01 61.72
15869 266. D(H 36,C 10,C 9,N 1) -57.45 0.000003 0.01 -57.45
15870 267. D(H 36,C 10,C 9,C 12) -176.92 0.000004 0.00 -176.91
15871 268. D(H 38,C 10,C 9,N 1) 65.32 0.000010 -0.00 65.31
15872 269. D(H 41,C 11,C 9,C 12) -65.02 -0.000006 0.01 -65.01
15873 270. D(H 41,C 11,C 9,N 1) 177.15 0.000002 0.01 177.16
15874 271. D(H 40,C 11,C 9,C 12) 54.31 -0.000008 0.01 54.32
15875 272. D(H 40,C 11,C 9,C 10) 175.12 0.000002 0.01 175.12
15876 273. D(H 40,C 11,C 9,N 1) -63.52 -0.000000 0.01 -63.51
15877 274. D(H 39,C 11,C 9,C 10) -63.32 0.000004 0.00 -63.32
15878 275. D(H 41,C 11,C 9,C 10) 55.79 0.000004 0.00 55.79
15879 276. D(H 39,C 11,C 9,C 12) 175.87 -0.000006 0.01 175.88
15880 277. D(H 39,C 11,C 9,N 1) 58.04 0.000002 0.00 58.04
15881 278. D(H 33,C 12,C 9,C 11) 62.08 0.000010 -0.01 62.07
15882 279. D(H 33,C 12,C 9,C 10) -57.92 -0.000007 0.00 -57.92
15883 280. D(H 33,C 12,C 9,N 1) -179.81 -0.000004 0.00 -179.81
15884 281. D(H 35,C 12,C 9,N 1) -60.27 -0.000006 0.00 -60.26
15885 282. D(H 35,C 12,C 9,C 10) 61.61 -0.000009 0.01 61.62
15886 283. D(H 35,C 12,C 9,C 11) -178.38 0.000008 -0.00 -178.38
15887 284. D(H 34,C 12,C 9,C 11) -57.67 0.000014 -0.01 -57.68
15888 285. D(H 34,C 12,C 9,C 10) -177.67 -0.000004 -0.00 -177.68
15889 286. D(H 34,C 12,C 9,N 1) 60.44 -0.000001 -0.00 60.44
15890 287. D(C 18,N 14,B 8,C 65) -121.22 0.000006 -0.01 -121.24
15891 288. D(C 18,N 14,B 8,C 50) 2.62 -0.000016 -0.01 2.61
15892 289. D(C 18,N 14,B 8,N 2) 123.68 0.000004 -0.01 123.67
15893 290. D(C 15,N 14,B 8,C 65) 55.14 -0.000001 0.01 55.15
15894 291. D(C 15,N 14,B 8,C 50) 178.98 -0.000024 0.01 178.99
15895 292. D(C 15,N 14,B 8,N 2) -59.96 -0.000003 0.01 -59.94
15896 293. D(N 13,C 15,N 14,C 18) -1.11 -0.000019 0.03 -1.08
15897 294. D(N 13,C 15,N 14,B 8) -178.06 -0.000011 0.01 -178.05
15898 295. D(Mn 0,C 15,N 14,B 8) -6.24 0.000006 -0.01 -6.25
15899 296. D(N 14,C 15,N 13,C 20) 178.66 0.000019 -0.02 178.63
15900 297. D(N 14,C 15,N 13,C 16) 0.96 0.000015 -0.03 0.93
15901 298. D(Mn 0,C 15,N 13,C 16) -165.76 0.000011 0.00 -165.76
15902 299. D(N 14,C 15,Mn 0,C 68) 160.01 -0.000015 0.01 160.02
15903 300. D(N 14,C 15,Mn 0,C 65) -23.57 0.000001 0.01 -23.56
15904 301. D(N 14,C 15,Mn 0,C 43) -11.31 -0.000003 0.03 -11.27
15905 302. D(N 14,C 15,Mn 0,C 42) -114.21 0.000028 -0.00 -114.21
15906 303. D(Mn 0,C 15,N 13,C 20) 11.93 0.000015 0.01 11.94
15907 304. D(N 14,C 15,Mn 0,C 3) 56.63 0.000008 0.01 56.63
15908 305. D(N 13,C 15,Mn 0,C 68) -33.66 -0.000010 -0.03 -33.69
15909 306. D(N 13,C 15,Mn 0,C 65) 142.75 0.000006 -0.03 142.73
15910 307. D(Mn 0,C 15,N 14,C 18) 170.71 -0.000002 0.01 170.71
15911 308. D(N 13,C 15,Mn 0,C 43) 155.02 0.000003 -0.00 155.02
15912 309. D(N 13,C 15,Mn 0,C 42) 52.12 0.000033 -0.04 52.08
15913 310. D(N 13,C 15,Mn 0,C 3) -137.05 0.000013 -0.03 -137.08
15914 311. D(H 17,C 16,N 13,C 20) 1.48 0.000002 -0.01 1.47
15915 312. D(C 18,C 16,N 13,C 20) -178.53 -0.000010 0.02 -178.52
15916 313. D(C 18,C 16,N 13,C 15) -0.48 -0.000006 0.02 -0.46
15917 314. D(H 17,C 16,N 13,C 15) 179.53 0.000006 -0.00 179.53
15918 315. D(H 19,C 18,C 16,H 17) -0.65 0.000000 0.00 -0.65
15919 316. D(H 19,C 18,C 16,N 13) 179.36 0.000013 -0.03 179.33
15920 317. D(H 19,C 18,N 14,B 8) -2.14 -0.000007 0.03 -2.11
15921 318. D(H 19,C 18,N 14,C 15) -178.77 -0.000001 0.00 -178.76
15922 319. D(N 14,C 18,C 16,N 13) -0.21 -0.000006 -0.01 -0.22
15923 320. D(N 14,C 18,C 16,H 17) 179.78 -0.000019 0.02 179.80
15924 321. D(C 16,C 18,N 14,C 15) 0.85 0.000016 -0.02 0.83
15925 322. D(C 16,C 18,N 14,B 8) 177.47 0.000010 0.01 177.48
15926 323. D(C 23,C 20,N 13,C 16) 66.47 0.000007 -0.02 66.46
15927 324. D(C 23,C 20,N 13,C 15) -111.06 0.000002 -0.03 -111.09
15928 325. D(C 22,C 20,N 13,C 16) -53.35 0.000017 -0.02 -53.37
15929 326. D(C 22,C 20,N 13,C 15) 129.11 0.000012 -0.03 129.08
15930 327. D(C 21,C 20,N 13,C 16) -172.75 0.000016 -0.02 -172.78
15931 328. D(C 21,C 20,N 13,C 15) 9.71 0.000011 -0.03 9.68
15932 329. D(H 32,C 21,C 20,C 23) -64.37 0.000003 -0.01 -64.38
15933 330. D(H 32,C 21,C 20,N 13) 176.17 -0.000004 -0.01 176.15
15934 331. D(H 31,C 21,C 20,C 23) 54.15 -0.000005 -0.01 54.14
15935 332. D(H 31,C 21,C 20,C 22) 175.52 0.000005 -0.01 175.51
15936 333. D(H 31,C 21,C 20,N 13) -65.32 -0.000012 -0.01 -65.33
15937 334. D(H 30,C 21,C 20,C 23) 176.92 0.000003 -0.02 176.91
15938 335. D(H 32,C 21,C 20,C 22) 57.01 0.000013 -0.02 56.99
15939 336. D(H 30,C 21,C 20,C 22) -61.70 0.000014 -0.02 -61.72
15940 337. D(H 30,C 21,C 20,N 13) 57.46 -0.000003 -0.02 57.44
15941 338. D(H 28,C 22,C 20,C 23) 65.01 0.000007 -0.01 65.00
15942 339. D(H 28,C 22,C 20,C 21) -55.80 -0.000002 0.00 -55.80
15943 340. D(H 28,C 22,C 20,N 13) -177.16 -0.000010 0.00 -177.16
15944 341. D(H 27,C 22,C 20,C 23) -175.88 0.000009 -0.00 -175.89
15945 342. D(H 27,C 22,C 20,C 21) 63.31 0.000001 0.00 63.32
15946 343. D(H 29,C 22,C 20,N 13) 63.51 -0.000009 0.00 63.51
15947 344. D(H 27,C 22,C 20,N 13) -58.05 -0.000007 0.00 -58.05
15948 345. D(H 29,C 22,C 20,C 23) -54.32 0.000008 -0.01 -54.33
15949 346. D(H 29,C 22,C 20,C 21) -175.13 -0.000001 0.00 -175.13
15950 347. D(H 26,C 23,C 20,C 22) 57.67 -0.000018 0.01 57.68
15951 348. D(H 26,C 23,C 20,C 21) 177.67 -0.000006 0.01 177.67
15952 349. D(H 26,C 23,C 20,N 13) -60.44 0.000012 0.00 -60.44
15953 350. D(H 25,C 23,C 20,C 22) 178.38 -0.000011 0.01 178.38
15954 351. D(H 25,C 23,C 20,C 21) -61.62 0.000001 -0.00 -61.62
15955 352. D(H 25,C 23,C 20,N 13) 60.27 0.000019 -0.01 60.26
15956 353. D(H 24,C 23,C 20,C 22) -62.08 -0.000014 0.01 -62.07
15957 354. D(H 24,C 23,C 20,C 21) 57.92 -0.000002 0.00 57.92
15958 355. D(H 24,C 23,C 20,N 13) 179.81 0.000016 -0.00 179.81
15959 356. D(C 50,C 48,C 47,C 55) -0.00 -0.000004 0.01 0.00
15960 357. D(C 50,C 48,C 47,H 46) 179.99 -0.000005 0.01 180.00
15961 358. D(H 49,C 48,C 47,C 55) -180.00 0.000000 0.00 -180.00
15962 359. D(H 49,C 48,C 47,H 46) -0.00 -0.000001 -0.00 -0.00
15963 360. D(C 51,C 50,C 48,H 49) -179.99 0.000004 -0.01 -180.01
15964 361. D(B 8,C 50,C 48,H 49) -0.01 -0.000006 0.01 0.00
15965 362. D(B 8,C 50,C 48,C 47) 180.00 -0.000001 0.00 180.00
15966 363. D(C 51,C 50,B 8,C 65) 179.99 -0.000022 0.09 180.08
15967 364. D(C 51,C 50,B 8,N 14) 59.03 -0.000013 0.09 59.12
15968 365. D(C 51,C 50,B 8,N 2) -59.05 -0.000016 0.08 -58.96
15969 366. D(C 48,C 50,B 8,C 65) 0.00 -0.000012 0.07 0.07
15970 367. D(C 51,C 50,C 48,C 47) 0.01 0.000009 -0.02 -0.01
15971 368. D(C 48,C 50,B 8,N 14) -120.96 -0.000003 0.07 -120.89
15972 369. D(C 48,C 50,B 8,N 2) 120.97 -0.000006 0.06 121.03
15973 370. D(C 53,C 51,C 50,C 48) -0.02 -0.000007 0.02 0.00
15974 371. D(C 53,C 51,C 50,B 8) 180.00 0.000002 -0.01 179.99
15975 372. D(H 52,C 51,C 50,C 48) 180.00 -0.000011 0.02 180.02
15976 373. D(H 52,C 51,C 50,B 8) 0.01 -0.000001 0.00 0.01
15977 374. D(C 55,C 53,C 51,H 52) 179.99 0.000005 -0.01 179.98
15978 375. D(C 55,C 53,C 51,C 50) 0.01 0.000001 -0.01 0.00
15979 376. D(H 54,C 53,C 51,H 52) -0.01 0.000005 -0.01 -0.02
15980 377. D(H 54,C 53,C 51,C 50) -179.99 0.000001 -0.00 -180.00
15981 378. D(H 56,C 55,C 53,H 54) 0.00 0.000001 -0.00 0.00
15982 379. D(H 56,C 55,C 53,C 51) -180.00 0.000001 -0.00 -180.00
15983 380. D(C 47,C 55,C 53,H 54) -180.00 0.000003 -0.01 -180.01
15984 381. D(C 47,C 55,C 53,C 51) 0.00 0.000004 -0.01 -0.00
15985 382. D(H 56,C 55,C 47,C 48) 180.00 -0.000000 -0.00 179.99
15986 383. D(H 56,C 55,C 47,H 46) 0.00 0.000001 0.00 0.00
15987 384. D(C 53,C 55,C 47,C 48) -0.00 -0.000002 0.01 0.00
15988 385. D(C 53,C 55,C 47,H 46) -180.00 -0.000001 0.01 -179.99
15989 386. D(C 61,C 59,C 58,C 66) -0.02 0.000003 -0.01 -0.03
15990 387. D(C 61,C 59,C 58,H 57) 179.36 0.000001 -0.00 179.35
15991 388. D(H 60,C 59,C 58,C 66) -179.81 0.000002 -0.01 -179.81
15992 389. D(H 60,C 59,C 58,H 57) -0.42 -0.000001 -0.00 -0.43
15993 390. D(C 63,C 61,C 59,H 60) 179.81 -0.000001 0.01 179.81
15994 391. D(C 63,C 61,C 59,C 58) 0.02 -0.000003 0.01 0.03
15995 392. D(H 62,C 61,C 59,H 60) 0.42 0.000001 0.00 0.43
15996 393. D(H 62,C 61,C 59,C 58) -179.36 -0.000001 0.00 -179.35
15997 394. D(C 65,C 63,C 61,H 62) 179.75 0.000002 -0.00 179.75
15998 395. D(C 65,C 63,C 61,C 59) 0.37 0.000005 -0.01 0.37
15999 396. D(H 64,C 63,C 61,H 62) -1.34 -0.000014 0.02 -1.32
16000 397. D(H 64,C 63,C 61,C 59) 179.28 -0.000011 0.02 179.30
16001 398. D(C 66,C 65,C 63,C 61) -0.73 -0.000006 0.01 -0.73
16002 399. D(B 8,C 65,C 63,H 64) -12.10 0.000013 -0.01 -12.12
16003 400. D(B 8,C 65,C 63,C 61) 166.80 -0.000003 0.01 166.81
16004 401. D(Mn 0,C 65,C 63,C 61) -103.87 -0.000009 0.01 -103.85
16005 402. D(C 66,C 65,B 8,C 50) 83.49 0.000015 -0.01 83.48
16006 403. D(C 66,C 65,B 8,N 14) -153.57 -0.000002 -0.00 -153.57
16007 404. D(C 63,C 65,B 8,C 50) -83.50 0.000011 -0.01 -83.51
16008 405. D(C 63,C 65,B 8,N 14) 39.44 -0.000006 -0.00 39.43
16009 406. D(C 63,C 65,B 8,N 2) 153.54 -0.000008 0.00 153.54
16010 407. D(Mn 0,C 65,B 8,C 50) -179.99 0.000020 -0.01 -180.00
16011 408. D(Mn 0,C 65,B 8,N 14) -57.05 0.000003 -0.00 -57.05
16012 409. D(Mn 0,C 65,B 8,N 2) 57.06 0.000000 0.00 57.06
16013 410. D(C 66,C 65,Mn 0,C 43) -13.04 0.000005 0.00 -13.04
16014 411. D(C 66,C 65,Mn 0,C 42) -105.50 -0.000015 0.00 -105.49
16015 412. D(C 66,C 65,Mn 0,C 15) 164.86 0.000002 -0.00 164.86
16016 413. D(C 66,C 65,Mn 0,C 3) 76.60 -0.000011 0.01 76.61
16017 414. D(C 63,C 65,Mn 0,C 43) 105.47 0.000012 0.00 105.47
16018 415. D(C 66,C 65,B 8,N 2) -39.46 -0.000004 0.00 -39.46
16019 416. D(C 63,C 65,Mn 0,C 42) 13.02 -0.000008 0.00 13.02
16020 417. D(C 63,C 65,Mn 0,C 15) -76.62 0.000009 -0.00 -76.63
16021 418. D(C 63,C 65,Mn 0,C 3) -164.88 -0.000004 0.01 -164.88
16022 419. D(Mn 0,C 65,C 63,H 64) 77.22 0.000007 -0.01 77.22
16023 420. D(B 8,C 65,Mn 0,C 43) -133.78 0.000006 0.00 -133.78
16024 421. D(B 8,C 65,Mn 0,C 42) 133.76 -0.000014 0.00 133.77
16025 422. D(B 8,C 65,Mn 0,C 15) 44.12 0.000002 -0.00 44.12
16026 423. D(C 66,C 65,C 63,H 64) -179.64 0.000010 -0.02 -179.66
16027 424. D(B 8,C 65,Mn 0,C 3) -44.14 -0.000010 0.01 -44.13
16028 425. D(H 67,C 66,C 65,C 63) 179.64 -0.000008 0.01 179.65
16029 426. D(H 67,C 66,C 65,B 8) 12.10 -0.000010 0.01 12.11
16030 427. D(H 67,C 66,C 65,Mn 0) -77.24 -0.000012 0.01 -77.24
16031 428. D(C 58,C 66,C 65,C 63) 0.73 0.000006 -0.01 0.73
16032 429. D(C 58,C 66,C 65,B 8) -166.81 0.000004 -0.01 -166.81
16033 430. D(C 58,C 66,C 65,Mn 0) 103.85 0.000002 -0.01 103.84
16034 431. D(H 67,C 66,C 58,C 59) -179.28 0.000009 -0.01 -179.29
16035 432. D(H 67,C 66,C 58,H 57) 1.34 0.000012 -0.02 1.32
16036 433. D(C 65,C 66,C 58,C 59) -0.37 -0.000005 0.01 -0.37
16037 434. D(C 65,C 66,C 58,H 57) -179.76 -0.000002 0.00 -179.75
16038 435. D(O 69,C 68,C 65,C 66) -59.04 -0.000005 0.01 -59.03
16039 436. D(O 69,C 68,C 65,C 63) 59.02 0.000004 0.01 59.03
16040 437. D(O 69,C 68,C 65,B 8) 179.99 -0.000003 0.01 180.01
16041 438. D(O 69,C 68,Mn 0,C 43) -46.38 -0.000006 0.00 -46.38
16042 439. D(O 69,C 68,Mn 0,C 42) 46.37 0.000008 0.00 46.37
16043 440. D(O 69,C 68,Mn 0,C 15) 135.11 -0.000001 0.01 135.12
16044 441. D(O 69,C 68,Mn 0,C 3) -135.13 0.000003 -0.00 -135.14
16045 ----------------------------------------------------------------------------
16046
16047 *************************************************************
16048 * GEOMETRY OPTIMIZATION CYCLE 12 *
16049 *************************************************************
16050---------------------------------
16051CARTESIAN COORDINATES (ANGSTROEM)
16052---------------------------------
16053 Mn 1.168234 0.000334 0.757966
16054 N 0.674541 -2.640455 -1.206328
16055 N -0.932810 -1.252224 -0.759593
16056 C 0.405246 -1.445395 -0.576393
16057 C -0.497834 -3.168888 -1.743769
16058 H -0.517198 -4.105555 -2.274908
16059 C -1.497058 -2.298924 -1.458721
16060 H -2.549360 -2.342166 -1.687674
16061 B -1.639416 -0.000354 -0.138490
16062 C 1.942139 -3.434482 -1.353689
16063 C 3.153781 -2.651453 -0.878038
16064 C 2.128671 -3.767538 -2.843710
16065 C 1.788807 -4.717333 -0.522022
16066 N 0.673183 2.641130 -1.206038
16067 N -0.933466 1.252116 -0.759186
16068 C 0.404544 1.445892 -0.576127
16069 C -0.499442 3.168866 -1.743608
16070 H -0.519275 4.105501 -2.274784
16071 C -1.498286 2.298515 -1.458370
16072 H -2.550678 2.341263 -1.687098
16073 C 1.940380 3.435795 -1.353606
16074 C 3.152300 2.653965 -0.876722
16075 C 2.127298 3.767544 -2.843881
16076 C 1.785964 4.719343 -0.523225
16077 H 2.695763 5.322591 -0.605525
16078 H 1.624752 4.476129 0.531735
16079 H 0.943039 5.323608 -0.872639
16080 H 2.163697 2.849584 -3.439438
16081 H 3.072983 4.302911 -2.973443
16082 H 1.328626 4.404750 -3.233079
16083 H 3.250828 1.710339 -1.416400
16084 H 3.108998 2.459853 0.194298
16085 H 4.046405 3.254116 -1.072383
16086 H 2.698905 -5.320159 -0.604094
16087 H 0.946069 -5.322387 -0.870515
16088 H 1.627877 -4.473170 0.532757
16089 H 3.251622 -1.708327 -1.418698
16090 H 4.048179 -3.251285 -1.073339
16091 H 3.110689 -2.456199 0.192782
16092 H 2.164187 -2.850141 -3.440184
16093 H 1.330296 -4.405701 -3.231957
16094 H 3.074678 -4.302373 -2.973123
16095 C 1.522295 1.304691 1.956470
16096 C 1.522849 -1.303912 1.956468
16097 O 1.839828 2.119081 2.722106
16098 O 1.840720 -2.118219 2.722063
16099 H -6.289192 0.000646 1.071076
16100 C -5.565405 -0.000130 0.259476
16101 C -4.197107 0.000264 0.546134
16102 H -3.881290 0.001389 1.587099
16103 C -3.225279 -0.000732 -0.466553
16104 C -3.696378 -0.002297 -1.795077
16105 H -2.982194 -0.003499 -2.616729
16106 C -5.059016 -0.002778 -2.096185
16107 H -5.385947 -0.004065 -3.133351
16108 C -6.002124 -0.001644 -1.065377
16109 H -7.064778 -0.002041 -1.294087
16110 H -1.326324 -2.151951 4.133791
16111 C -1.333803 -1.209760 3.592609
16112 C -1.337895 -0.001038 4.291576
16113 H -1.340618 -0.001227 5.378408
16114 C -1.333875 1.207916 3.593053
16115 H -1.326423 2.149944 4.134512
16116 C -1.326428 1.202879 2.199163
16117 H -1.335026 2.150113 1.665194
16118 C -1.330431 -0.000568 1.456700
16119 C -1.326357 -1.204325 2.198725
16120 H -1.334978 -2.151290 1.664265
16121 C 2.899493 0.000755 0.433468
16122 O 4.066497 0.001053 0.391922
16123
16124----------------------------
16125CARTESIAN COORDINATES (A.U.)
16126----------------------------
16127 NO LB ZA FRAG MASS X Y Z
16128 0 Mn 25.0000 0 54.940 2.207643 0.000631 1.432349
16129 1 N 7.0000 0 14.007 1.274698 -4.989736 -2.279629
16130 2 N 7.0000 0 14.007 -1.762756 -2.366360 -1.435424
16131 3 C 6.0000 0 12.011 0.765804 -2.731402 -1.089226
16132 4 C 6.0000 0 12.011 -0.940771 -5.988331 -3.295245
16133 5 H 1.0000 0 1.008 -0.977362 -7.758374 -4.298953
16134 6 C 6.0000 0 12.011 -2.829030 -4.344337 -2.756582
16135 7 H 1.0000 0 1.008 -4.817592 -4.426052 -3.189242
16136 8 B 5.0000 0 10.810 -3.098047 -0.000669 -0.261708
16137 9 C 6.0000 0 12.011 3.670111 -6.490231 -2.558101
16138 10 C 6.0000 0 12.011 5.959783 -5.010521 -1.659252
16139 11 C 6.0000 0 12.011 4.022605 -7.119616 -5.373833
16140 12 C 6.0000 0 12.011 3.380356 -8.914467 -0.986479
16141 13 N 7.0000 0 14.007 1.272131 4.991012 -2.279082
16142 14 N 7.0000 0 14.007 -1.763996 2.366156 -1.434654
16143 15 C 6.0000 0 12.011 0.764477 2.732340 -1.088723
16144 16 C 6.0000 0 12.011 -0.943808 5.988289 -3.294941
16145 17 H 1.0000 0 1.008 -0.981288 7.758273 -4.298718
16146 18 C 6.0000 0 12.011 -2.831351 4.343564 -2.755920
16147 19 H 1.0000 0 1.008 -4.820083 4.424346 -3.188153
16148 20 C 6.0000 0 12.011 3.666787 6.492712 -2.557945
16149 21 C 6.0000 0 12.011 5.956983 5.015266 -1.656764
16150 22 C 6.0000 0 12.011 4.020010 7.119626 -5.374155
16151 23 C 6.0000 0 12.011 3.374984 8.918267 -0.988751
16152 24 H 1.0000 0 1.008 5.094254 10.058239 -1.144277
16153 25 H 1.0000 0 1.008 3.070335 8.458657 1.004833
16154 26 H 1.0000 0 1.008 1.782086 10.060160 -1.649049
16155 27 H 1.0000 0 1.008 4.088795 5.384933 -6.499595
16156 28 H 1.0000 0 1.008 5.807097 8.131323 -5.618992
16157 29 H 1.0000 0 1.008 2.510740 8.323772 -6.109633
16158 30 H 1.0000 0 1.008 6.143175 3.232072 -2.676608
16159 31 H 1.0000 0 1.008 5.875155 4.648448 0.367171
16160 32 H 1.0000 0 1.008 7.646597 6.149388 -2.026510
16161 33 H 1.0000 0 1.008 5.100191 -10.053644 -1.141573
16162 34 H 1.0000 0 1.008 1.787811 -10.057854 -1.645036
16163 35 H 1.0000 0 1.008 3.076241 -8.453066 1.006766
16164 36 H 1.0000 0 1.008 6.144675 -3.228269 -2.680951
16165 37 H 1.0000 0 1.008 7.649950 -6.144038 -2.028316
16166 38 H 1.0000 0 1.008 5.878350 -4.641544 0.364306
16167 39 H 1.0000 0 1.008 4.089720 -5.385986 -6.501005
16168 40 H 1.0000 0 1.008 2.513895 -8.325569 -6.107514
16169 41 H 1.0000 0 1.008 5.810299 -8.130307 -5.618389
16170 42 C 6.0000 0 12.011 2.876721 2.465509 3.697192
16171 43 C 6.0000 0 12.011 2.877767 -2.464037 3.697189
16172 44 O 8.0000 0 15.999 3.476770 4.004483 5.144034
16173 45 O 8.0000 0 15.999 3.478457 -4.002853 5.143953
16174 46 H 1.0000 0 1.008 -11.884850 0.001221 2.024040
16175 47 C 6.0000 0 12.011 -10.517092 -0.000246 0.490339
16176 48 C 6.0000 0 12.011 -7.931383 0.000499 1.032044
16177 49 H 1.0000 0 1.008 -7.334574 0.002625 2.999183
16178 50 C 6.0000 0 12.011 -6.094895 -0.001384 -0.881657
16179 51 C 6.0000 0 12.011 -6.985141 -0.004340 -3.392204
16180 52 H 1.0000 0 1.008 -5.635530 -0.006612 -4.944902
16181 53 C 6.0000 0 12.011 -9.560154 -0.005249 -3.961215
16182 54 H 1.0000 0 1.008 -10.177966 -0.007682 -5.921176
16183 55 C 6.0000 0 12.011 -11.342370 -0.003106 -2.013271
16184 56 H 1.0000 0 1.008 -13.350496 -0.003856 -2.445470
16185 57 H 1.0000 0 1.008 -2.506388 -4.066599 7.811734
16186 58 C 6.0000 0 12.011 -2.520522 -2.286115 6.789047
16187 59 C 6.0000 0 12.011 -2.528256 -0.001962 8.109903
16188 60 H 1.0000 0 1.008 -2.533400 -0.002318 10.163719
16189 61 C 6.0000 0 12.011 -2.520659 2.282630 6.789886
16190 62 H 1.0000 0 1.008 -2.506576 4.062805 7.813095
16191 63 C 6.0000 0 12.011 -2.506586 2.273112 4.155815
16192 64 H 1.0000 0 1.008 -2.522834 4.063125 3.146760
16193 65 C 6.0000 0 12.011 -2.514150 -0.001074 2.752764
16194 66 C 6.0000 0 12.011 -2.506452 -2.275844 4.154988
16195 67 H 1.0000 0 1.008 -2.522743 -4.065349 3.145006
16196 68 C 6.0000 0 12.011 5.479247 0.001428 0.819135
16197 69 O 8.0000 0 15.999 7.684566 0.001990 0.740626
16198
16199--------------------------------
16200INTERNAL COORDINATES (ANGSTROEM)
16201--------------------------------
16202 Mn 0 0 0 0.000000000000 0.00000000 0.00000000
16203 N 1 0 0 3.328054787359 0.00000000 0.00000000
16204 N 2 1 0 2.170330914176 58.72294559 0.00000000
16205 C 3 2 1 1.364284362886 37.88062873 5.70989661
16206 C 2 1 3 1.393753754425 130.78504341 351.62176623
16207 H 5 2 1 1.076952967600 122.34772280 187.37290700
16208 C 5 2 1 1.355189467608 107.20054462 7.37324377
16209 H 7 5 2 1.077788765088 130.50074238 180.64962066
16210 B 3 2 1 1.565962527107 157.99713435 1.16038304
16211 C 2 1 3 1.502996830600 110.60713579 179.96331398
16212 C 10 2 1 1.519030712703 111.69644712 345.57433305
16213 C 10 2 1 1.538142981261 108.15854056 226.17278573
16214 C 10 2 1 1.536517259165 107.68885817 106.34012086
16215 N 1 2 3 3.328091164883 105.02570381 295.98380448
16216 N 9 3 2 1.565985130257 106.18593930 63.18321773
16217 C 15 9 3 1.364306200428 120.16736810 300.05611249
16218 C 14 1 2 1.393748443749 130.78428002 72.38089769
16219 H 17 14 1 1.076952254002 122.34674020 172.64013247
16220 C 17 14 1 1.355198402606 107.20266250 352.65370877
16221 H 19 17 14 1.077808783672 130.50593629 179.33291201
16222 C 14 1 2 1.503016431838 110.61311781 244.06336615
16223 C 21 14 1 1.519021687816 111.69730740 14.35788187
16224 C 21 14 1 1.538152298119 108.15645481 133.75922731
16225 C 21 14 1 1.536513669264 107.69070174 253.59175686
16226 H 24 21 14 1.094721257106 109.64417188 179.80569061
16227 H 24 21 14 1.094569605421 110.49086227 60.26323138
16228 H 24 21 14 1.094416932545 111.47480960 299.55742391
16229 H 23 21 14 1.094834947018 110.50208584 301.95143437
16230 H 23 21 14 1.094406252701 108.97862982 182.83926622
16231 H 23 21 14 1.093335787517 112.44667188 63.50642220
16232 H 22 21 14 1.091508505005 111.20803761 57.44089083
16233 H 22 21 14 1.089329161342 111.63339284 294.67392374
16234 H 22 21 14 1.094481025293 108.26494510 176.15224043
16235 H 13 10 2 1.094720586706 109.64643090 180.19451867
16236 H 13 10 2 1.094416179723 111.47357242 60.44108256
16237 H 13 10 2 1.094565758799 110.48875690 299.73750404
16238 H 11 10 2 1.091500817855 111.21098001 302.55163426
16239 H 11 10 2 1.094480475711 108.26668446 183.83797957
16240 H 11 10 2 1.089329113462 111.63233581 65.31436172
16241 H 12 10 2 1.094833258513 110.50311594 58.04337016
16242 H 12 10 2 1.093339022424 112.44672769 296.48678478
16243 H 12 10 2 1.094406412007 108.97742104 177.15572445
16244 C 1 2 3 1.806410048896 173.53000511 130.53985433
16245 C 1 2 3 1.806437761196 81.24610162 117.62100220
16246 O 43 1 44 1.162005302220 175.40062946 70.06686388
16247 O 44 1 2 1.162011972552 175.40121008 108.45972744
16248 H 9 3 2 4.804525911377 122.46018403 210.96023635
16249 C 47 9 3 1.087456313395 33.69192442 288.73661979
16250 C 48 47 9 1.398003003433 119.89433796 0.00000000
16251 H 49 48 47 1.087819011450 118.70954669 0.00000000
16252 C 49 48 47 1.403561655097 121.98817791 179.99844479
16253 C 51 49 48 1.409578686835 116.65487560 0.00000000
16254 H 52 51 49 1.088655932009 119.47810214 180.02314021
16255 C 52 51 49 1.395510189455 121.98529230 0.00000000
16256 H 54 52 51 1.087474318280 119.95635124 180.00424734
16257 C 48 47 9 1.394977744151 120.02931427 179.99173594
16258 H 56 48 47 1.086987511269 120.39024295 0.00000000
16259 H 46 44 1 3.467604832946 91.44438072 155.12300396
16260 C 58 46 44 1.086581211824 78.17529063 342.37093784
16261 C 59 58 46 1.396273685980 120.08839023 249.19616407
16262 H 60 59 58 1.086835851176 120.02981939 359.57276741
16263 C 60 59 58 1.396252414503 119.94071595 179.35438449
16264 H 62 60 59 1.086577214474 120.09200769 180.64739562
16265 C 62 60 59 1.393919128043 119.81233256 0.03054124
16266 H 64 62 60 1.087404937198 119.19931747 179.29519848
16267 C 64 62 60 1.414055469197 121.87772048 0.36662280
16268 C 59 58 46 1.393914292457 120.09225069 68.57940474
16269 H 67 59 58 1.087412085584 119.21235190 1.32480503
16270 C 1 2 3 1.761407061550 92.13525797 203.19519460
16271 O 69 1 2 1.167744165474 171.42281646 232.55722774
16272
16273---------------------------
16274INTERNAL COORDINATES (A.U.)
16275---------------------------
16276 Mn 0 0 0 0.000000000000 0.00000000 0.00000000
16277 N 1 0 0 6.289112106794 0.00000000 0.00000000
16278 N 2 1 0 4.101331047776 58.72294559 0.00000000
16279 C 3 2 1 2.578123814646 37.88062873 5.70989661
16280 C 2 1 3 2.633812893987 130.78504341 351.62176623
16281 H 5 2 1 2.035146167878 122.34772280 187.37290700
16282 C 5 2 1 2.560936953355 107.20054462 7.37324377
16283 H 7 5 2 2.036725596234 130.50074238 180.64962066
16284 B 3 2 1 2.959240312215 157.99713435 1.16038304
16285 C 2 1 3 2.840252389986 110.60713579 179.96331398
16286 C 10 2 1 2.870552036024 111.69644712 345.57433305
16287 C 10 2 1 2.906668989396 108.15854056 226.17278573
16288 C 10 2 1 2.903596819865 107.68885817 106.34012086
16289 N 1 2 3 6.289180850352 105.02570381 295.98380448
16290 N 9 3 2 2.959283025979 106.18593930 63.18321773
16291 C 15 9 3 2.578165081619 120.16736810 300.05611249
16292 C 14 1 2 2.633802858265 130.78428002 72.38089769
16293 H 17 14 1 2.035144819373 122.34674020 172.64013247
16294 C 17 14 1 2.560953838052 107.20266250 352.65370877
16295 H 19 17 14 2.036763425874 130.50593629 179.33291201
16296 C 14 1 2 2.840289430958 110.61311781 244.06336615
16297 C 21 14 1 2.870534981460 111.69730740 14.35788187
16298 C 21 14 1 2.906686595706 108.15645481 133.75922731
16299 C 21 14 1 2.903590035936 107.69070174 253.59175686
16300 H 24 21 14 2.068723368911 109.64417188 179.80569061
16301 H 24 21 14 2.068436788761 110.49086227 60.26323138
16302 H 24 21 14 2.068148278835 111.47480960 299.55742391
16303 H 23 21 14 2.068938211711 110.50208584 301.95143437
16304 H 23 21 14 2.068128096856 108.97862982 182.83926622
16305 H 23 21 14 2.066105210822 112.44667188 63.50642220
16306 H 22 21 14 2.062652147305 111.20803761 57.44089083
16307 H 22 21 14 2.058533784631 111.63339284 294.67392374
16308 H 22 21 14 2.068269396577 108.26494510 176.15224043
16309 H 13 10 2 2.068722102040 109.64643090 180.19451867
16310 H 13 10 2 2.068146856209 111.47357242 60.44108256
16311 H 13 10 2 2.068429519699 110.48875690 299.73750404
16312 H 11 10 2 2.062637620698 111.21098001 302.55163426
16313 H 11 10 2 2.068268358018 108.26668446 183.83797957
16314 H 11 10 2 2.058533694151 111.63233581 65.31436172
16315 H 12 10 2 2.068935020899 110.50311594 58.04337016
16316 H 12 10 2 2.066111323911 112.44672769 296.48678478
16317 H 12 10 2 2.068128397901 108.97742104 177.15572445
16318 C 1 2 3 3.413620277977 173.53000511 130.53985433
16319 C 1 2 3 3.413672646634 81.24610162 117.62100220
16320 O 43 1 44 2.195871787359 175.40062946 70.06686388
16321 O 44 1 2 2.195884392461 175.40121008 108.45972744
16322 H 9 3 2 9.079238175830 122.46018403 210.96023635
16323 C 47 9 3 2.054994614920 33.69192442 288.73661979
16324 C 48 47 9 2.641842810888 119.89433796 0.00000000
16325 H 49 48 47 2.055680014914 118.70954669 0.00000000
16326 C 49 48 47 2.652347140206 121.98817791 179.99844479
16327 C 51 49 48 2.663717682331 116.65487560 0.00000000
16328 H 52 51 49 2.057261565567 119.47810214 180.02314021
16329 C 52 51 49 2.637132075166 121.98529230 0.00000000
16330 H 54 52 51 2.055028639222 119.95635124 180.00424734
16331 C 48 47 9 2.636125899361 120.02931427 179.99173594
16332 H 56 48 47 2.054108707290 120.39024295 0.00000000
16333 H 46 44 1 6.552823474930 91.44438072 155.12300396
16334 C 58 46 44 2.053340912611 78.17529063 342.37093784
16335 C 59 58 46 2.638574874504 120.08839023 249.19616407
16336 H 60 59 58 2.053822111249 120.02981939 359.57276741
16337 C 60 59 58 2.638534677236 119.94071595 179.35438449
16338 H 62 60 59 2.053333358716 120.09200769 180.64739562
16339 C 62 60 59 2.634125404836 119.81233256 0.03054124
16340 H 64 62 60 2.054897527979 119.19931747 179.29519848
16341 C 64 62 60 2.672177574955 121.87772048 0.36662280
16342 C 59 58 46 2.634116266901 120.09225069 68.57940474
16343 H 67 59 58 2.054911036470 119.21235190 1.32480503
16344 C 1 2 3 3.328576956684 92.13525797 203.19519460
16345 O 69 1 2 2.206716667230 171.42281646 232.55722774
16346
16347
16348
16349 ************************************************************
16350 * Program running with 16 parallel MPI-processes *
16351 * working on a common directory *
16352 ************************************************************
16353 One Electron integrals ... done
16354 Pre-screening matrix ... done
16355
16356
16357 ************************************************************
16358 * Program running with 16 parallel MPI-processes *
16359 * working on a common directory *
16360 ************************************************************
16361
16362Diagonalization of the overlap matrix:
16363Smallest eigenvalue ... 4.364e-06
16364Time for diagonalization ... 0.308 sec
16365Threshold for overlap eigenvalues ... 1.000e-08
16366Number of eigenvalues below threshold ... 0
16367Time for construction of square roots ... 0.280 sec
16368Total time needed ... 0.595 sec
16369
16370-------------------
16371DFT GRID GENERATION
16372-------------------
16373
16374General Integration Accuracy IntAcc ... 5.010
16375Radial Grid Type RadialGrid ... Gauss-Chebyshev
16376Angular Grid (max. acc.) AngularGrid ... Lebedev-434
16377Angular grid pruning method GridPruning ... 3 (G Style)
16378Weight generation scheme WeightScheme... Becke
16379Basis function cutoff BFCut ... 1.0000e-11
16380Integration weight cutoff WCut ... 1.0000e-14
16381Grids for H and He will be reduced by one unit
16382
16383# of grid points (after initial pruning) ... 625848 ( 0.0 sec)
16384# of grid points (after weights+screening) ... 521461 ( 1.6 sec)
16385nearest neighbour list constructed ... 0.0 sec
16386Grid point re-assignment to atoms done ... 0.2 sec
16387Grid point division into batches done ... 3.2 sec
16388Reduced shell lists constructed in 4.6 sec
16389
16390Total number of grid points ... 521461
16391Total number of batches ... 8186
16392Average number of points per batch ... 63
16393Average number of grid points per atom ... 7449
16394Average number of shells per batch ... 273.39 (49.71%)
16395Average number of basis functions per batch ... 681.65 (49.25%)
16396Average number of large shells per batch ... 177.29 (64.85%)
16397Average number of large basis fcns per batch ... 439.28 (64.44%)
16398Maximum spatial batch extension ... 5.00, 4.73, 7.73 au
16399Average spatial batch extension ... 0.06, 0.06, 0.06 au
16400
16401Time for grid setup = 6.335 sec
16402
16403
16404------------------------------------------------------------------------------
16405 CPCM SOLVATION MODEL
16406------------------------------------------------------------------------------
16407CPCM parameters:
16408 Epsilon ... 7.2500
16409 Refrac ... 1.4070
16410 Rsolv ... 1.3000
16411 Surface type ... GEPOL SES
16412 Epsilon function type ... CPCM
16413Solvent: ... THF
16414SMD-CDS solvent descriptors:
16415 Soln ... 1.4050
16416 Soln25 ... 1.4044
16417 Sola ... 0.0000
16418 Solb ... 0.4800
16419 Solg ... 39.4400
16420 Solc ... 0.0000
16421 Solh ... 0.0000
16422Radii:
16423 Radius for Mn used is 3.7228 Bohr (= 1.9700 Ang.)
16424 Radius for N used is 3.5716 Bohr (= 1.8900 Ang.)
16425 Radius for C used is 3.4960 Bohr (= 1.8500 Ang.)
16426 Radius for H used is 2.2677 Bohr (= 1.2000 Ang.)
16427 Radius for B used is 3.6283 Bohr (= 1.9200 Ang.)
16428 Radius for O used is 4.3350 Bohr (= 2.2940 Ang.)
16429Calculating surface ... done! ( 0.5s)
16430GEPOL surface points ... 2441
16431GEPOL Volume ... 4158.6064
16432GEPOL Surface-area ... 1709.9471
16433Calculating surface distance matrix ... done! ( 0.1s)
16434Performing Cholesky decomposition & store ... done! ( 0.4s)
16435Overall time for CPCM initialization ... 0.9s
16436--------------
16437SCF ITERATIONS
16438--------------
16439ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
16440 *** Starting incremental Fock matrix formation ***
16441 0 -2745.9934998551 0.000000000000 0.00037754 0.00000230 0.0007137 0.7000
16442 1 -2745.9935012507 -0.000001395586 0.00035616 0.00000212 0.0005544 0.7000
16443 ***Turning on DIIS***
16444 2 -2745.9935023559 -0.000001105245 0.00105343 0.00000627 0.0004049 0.0000
16445 3 -2745.9935051333 -0.000002777393 0.00028599 0.00000152 0.0000235 0.0000
16446 4 -2745.9935052255 -0.000000092197 0.00031201 0.00000099 0.0000349 0.0000
16447 5 -2745.9935050321 0.000000193479 0.00008291 0.00000038 0.0002025 0.0000
16448 6 -2745.9935050583 -0.000000026204 0.00015676 0.00000068 0.0000190 0.0000
16449 7 -2745.9935053220 -0.000000263731 0.00036406 0.00000181 0.0000107 0.0000
16450 8 -2745.9935053603 -0.000000038353 0.00009379 0.00000060 0.0000026 0.0000
16451 9 -2745.9935053629 -0.000000002591 0.00034811 0.00000102 0.0000011 0.0000
16452 ***DIIS convergence achieved***
16453
16454 *****************************************************
16455 * SUCCESS *
16456 * SCF CONVERGED AFTER 10 CYCLES *
16457 *****************************************************
16458
16459
16460SMD CDS free energy correction energy : -8.12400 Kcal/mol
16461Total Energy after SMD CDS correction = -2746.006451816 Eh
16462Total Energy : -2746.00645182 Eh -74722.63438 eV
16463 Last Energy change ... -3.6066e-08 Tolerance : 1.0000e-08
16464 Last MAX-Density change ... 1.6358e-04 Tolerance : 1.0000e-07
16465 **** THE GBW FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.gbw) ****
16466 **** DENSITY FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.scfp.tmp) ****
16467 **** ENERGY FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.en.tmp) ****
16468Total SCF time: 0 days 0 hours 2 min 19 sec
16469
16470
16471-------------------------------------------------------------------------------
16472 DFT DISPERSION CORRECTION
16473
16474 DFTD3 V3.1 Rev 1
16475 USING Becke-Johnson damping
16476-------------------------------------------------------------------------------
16477------------------------- ----------------
16478Dispersion correction -0.156671320
16479------------------------- ----------------
16480
16481
16482------------------------- --------------------
16483FINAL SINGLE POINT ENERGY -2746.163123136110
16484------------------------- --------------------
16485
16486
16487
16488 ************************************************************
16489 * Program running with 16 parallel MPI-processes *
16490 * working on a common directory *
16491 ************************************************************
16492------------------------------------------------------------------------------
16493 ORCA SCF GRADIENT CALCULATION
16494------------------------------------------------------------------------------
16495
16496Gradient of the Kohn-Sham DFT energy:
16497Kohn-Sham wavefunction type ... RKS
16498Hartree-Fock exchange scaling ... 0.000
16499Number of operators ... 1
16500Number of atoms ... 70
16501Basis set dimensions ... 1384
16502Integral neglect threshold ... 2.5e-11
16503Integral primitive cutoff ... 2.5e-12
16504
16505Nuclear repulsion gradient ... done
16506One Electron Gradient ... done
16507Pre-screening matrix ... done
16508RI-J gradient ... done
16509Exchange-correlation gradient ... done
16510Dispersion correction ... done
16511
16512------------------
16513CARTESIAN GRADIENT
16514------------------
16515
16516 1 Mn : -0.000088874 -0.000001211 -0.000235954
16517 2 N : -0.000032938 0.000030288 -0.000002411
16518 3 N : 0.000010823 0.000068250 0.000047491
16519 4 C : 0.000002506 -0.000069571 -0.000002888
16520 5 C : -0.000055147 0.000008301 -0.000003364
16521 6 H : 0.000002718 -0.000009300 -0.000016154
16522 7 C : 0.000005780 -0.000021592 0.000004848
16523 8 H : -0.000022163 -0.000005272 -0.000017984
16524 9 B : 0.000049075 -0.000002795 -0.000036897
16525 10 C : 0.000052307 0.000011461 0.000008681
16526 11 C : -0.000030023 0.000006946 -0.000060681
16527 12 C : -0.000019764 0.000010455 0.000024313
16528 13 C : -0.000021106 0.000017283 -0.000026351
16529 14 N : -0.000037849 -0.000015589 0.000011450
16530 15 N : 0.000003334 -0.000070407 0.000050003
16531 16 C : 0.000019987 0.000057389 -0.000026371
16532 17 C : -0.000051672 -0.000020810 -0.000026882
16533 18 H : 0.000000434 0.000005636 -0.000014465
16534 19 C : 0.000006772 0.000043116 0.000017842
16535 20 H : -0.000013248 0.000014650 -0.000012523
16536 21 C : 0.000045857 -0.000005209 0.000018076
16537 22 C : -0.000040142 0.000011103 -0.000047589
16538 23 C : -0.000018667 -0.000007255 0.000022403
16539 24 C : -0.000015027 -0.000019681 -0.000025269
16540 25 H : -0.000004340 0.000006852 -0.000007141
16541 26 H : -0.000007844 0.000000823 0.000000665
16542 27 H : -0.000010308 0.000001363 -0.000006581
16543 28 H : -0.000014936 -0.000003350 -0.000011239
16544 29 H : -0.000008443 0.000003694 -0.000015468
16545 30 H : -0.000017155 0.000002253 -0.000004246
16546 31 H : -0.000011252 -0.000007065 -0.000000839
16547 32 H : -0.000015065 0.000007694 0.000003913
16548 33 H : -0.000010499 0.000011836 -0.000010637
16549 34 H : -0.000004717 -0.000005701 -0.000007028
16550 35 H : -0.000007439 -0.000003397 -0.000003529
16551 36 H : -0.000008201 0.000000005 0.000002522
16552 37 H : -0.000014921 -0.000007634 0.000000639
16553 38 H : -0.000010436 -0.000016389 -0.000009389
16554 39 H : -0.000011914 0.000003739 0.000015037
16555 40 H : -0.000014912 0.000003246 -0.000010126
16556 41 H : -0.000025009 -0.000003941 -0.000003587
16557 42 H : -0.000008042 -0.000004207 -0.000015141
16558 43 C : 0.000042294 -0.000141642 0.000269411
16559 44 C : 0.000041496 0.000156998 0.000279235
16560 45 O : -0.000037965 0.000150480 -0.000131896
16561 46 O : -0.000041229 -0.000156641 -0.000136337
16562 47 H : 0.000000980 -0.000002044 0.000018066
16563 48 C : -0.000050615 0.000002541 -0.000044131
16564 49 C : 0.000044473 -0.000009046 0.000000329
16565 50 H : -0.000000681 -0.000000125 0.000008128
16566 51 C : -0.000075054 0.000010214 0.000017135
16567 52 C : -0.000042231 -0.000014766 -0.000040667
16568 53 H : 0.000005095 -0.000008746 0.000003956
16569 54 C : 0.000008662 -0.000000074 0.000027284
16570 55 H : -0.000010412 0.000000049 -0.000004217
16571 56 C : -0.000001176 0.000003653 0.000028687
16572 57 H : -0.000016915 -0.000001434 0.000011893
16573 58 H : 0.000003824 -0.000006167 0.000006268
16574 59 C : -0.000016399 0.000035463 0.000000542
16575 60 C : 0.000005334 0.000000735 -0.000013660
16576 61 H : -0.000004254 0.000000917 0.000004023
16577 62 C : -0.000017878 -0.000030488 -0.000001315
16578 63 H : 0.000004385 0.000006456 0.000005806
16579 64 C : 0.000015949 0.000002116 -0.000010905
16580 65 H : -0.000013350 0.000013770 -0.000008670
16581 66 C : -0.000020431 0.000000762 -0.000003543
16582 67 C : 0.000026171 -0.000014382 -0.000011433
16583 68 H : -0.000021227 -0.000007703 -0.000011260
16584 69 C : 0.000025071 -0.000013509 -0.000121624
16585 70 O : 0.000009684 -0.000002976 0.000022409
16586
16587Difference to translation invariance:
16588 : -0.0005888562 0.0000004188 -0.0002693400
16589
16590Norm of the cartesian gradient ... 0.0006757017
16591RMS gradient ... 0.0000466278
16592MAX gradient ... 0.0002792355
16593
16594-------
16595TIMINGS
16596-------
16597
16598Total SCF gradient time ... 61.359 sec
16599
16600One electron gradient .... 2.426 sec ( 4.0%)
16601Prescreening matrices .... 0.734 sec ( 1.2%)
16602RI-J Coulomb gradient .... 10.631 sec ( 17.3%)
16603XC gradient .... 25.875 sec ( 42.2%)
16604CPCM gradient .... 20.326 sec ( 33.1%)
16605 A-Matrix (El+Nuc) .... 0.232 sec ( 0.4%)
16606 Potential .... 20.094 sec ( 32.7%)
16607------------------------------------------------------------------------------
16608 ORCA GEOMETRY RELAXATION STEP
16609------------------------------------------------------------------------------
16610
16611Reading the OPT-File .... done
16612Getting information on internals .... done
16613Copying old internal coords+grads .... done
16614Making the new internal coordinates .... (new redundants).... done
16615Validating the new internal coordinates .... (new redundants).... done
16616Calculating the B-matrix .... done
16617Calculating the G,G- and P matrices .... done
16618Transforming gradient to internals .... done
16619Projecting the internal gradient .... done
16620Number of atoms .... 70
16621Number of internal coordinates .... 441
16622Current Energy .... -2746.163123136 Eh
16623Current gradient norm .... 0.000675702 Eh/bohr
16624Maximum allowed component of the step .... 0.300
16625Current trust radius .... 0.300
16626Updating the Hessian (BFGS) .... done
16627Forming the augmented Hessian .... done
16628Diagonalizing the augmented Hessian .... done
16629Last element of RFO vector .... 0.999990697
16630Lowest eigenvalues of augmented Hessian:
16631 -0.000000618 0.004121479 0.008005150 0.008912738 0.009731917
16632Length of the computed step .... 0.004313529
16633The final length of the internal step .... 0.004313529
16634Converting the step to cartesian space:
16635 Initial RMS(Int)= 0.0002054062
16636Transforming coordinates:
16637 Iter 0: RMS(Cart)= 0.0007808338 RMS(Int)= 0.7328692640
16638 Iter 1: RMS(Cart)= 0.0000329655 RMS(Int)= 0.0000135338
16639 Iter 2: RMS(Cart)= 0.0000164692 RMS(Int)= 0.0000067658
16640 Iter 3: RMS(Cart)= 0.0000082335 RMS(Int)= 0.0000033824
16641 Iter 4: RMS(Cart)= 0.0000041161 RMS(Int)= 0.0000016909
16642 Iter 5: RMS(Cart)= 0.0000020578 RMS(Int)= 0.0000008453
16643 Iter 6: RMS(Cart)= 0.0000010287 RMS(Int)= 0.0000004226
16644 Iter 7: RMS(Cart)= 0.0000005143 RMS(Int)= 0.0000002113
16645 Iter 8: RMS(Cart)= 0.0000002571 RMS(Int)= 0.0000001056
16646 Iter 9: RMS(Cart)= 0.0000001285 RMS(Int)= 0.0000000528
16647 Iter 10: RMS(Cart)= 0.0000000643 RMS(Int)= 0.0000000264
16648done
16649Storing new coordinates .... done
16650
16651 .--------------------.
16652 ----------------------|Geometry convergence|-------------------------
16653 Item value Tolerance Converged
16654 ---------------------------------------------------------------------
16655 Energy change 0.0000071448 0.0000010000 NO
16656 RMS gradient 0.0000180769 0.0000300000 YES
16657 MAX gradient 0.0001747585 0.0001000000 NO
16658 RMS step 0.0002054062 0.0006000000 YES
16659 MAX step 0.0011472936 0.0010000000 NO
16660 ........................................................
16661 Max(Bonds) 0.0001 Max(Angles) 0.05
16662 Max(Dihed) 0.07 Max(Improp) 0.00
16663 ---------------------------------------------------------------------
16664
16665The optimization has not yet converged - more geometry cycles are needed
16666
16667
16668 ---------------------------------------------------------------------------
16669 Redundant Internal Coordinates
16670 (Angstroem and degrees)
16671
16672 Definition Value dE/dq Step New-Value
16673 ----------------------------------------------------------------------------
16674 1. B(C 3,Mn 0) 2.1102 0.000007 0.0001 2.1102
16675 2. B(C 3,N 2) 1.3643 -0.000007 0.0000 1.3643
16676 3. B(C 3,N 1) 1.3775 -0.000034 0.0000 1.3775
16677 4. B(C 4,N 1) 1.3938 0.000011 -0.0000 1.3937
16678 5. B(H 5,C 4) 1.0770 0.000014 -0.0000 1.0769
16679 6. B(C 6,C 4) 1.3552 -0.000025 0.0000 1.3552
16680 7. B(C 6,N 2) 1.3794 0.000030 -0.0001 1.3793
16681 8. B(H 7,C 6) 1.0778 0.000015 -0.0000 1.0778
16682 9. B(B 8,N 2) 1.5660 -0.000044 0.0000 1.5660
16683 10. B(C 9,N 1) 1.5030 -0.000001 -0.0000 1.5030
16684 11. B(C 10,C 9) 1.5190 -0.000037 0.0001 1.5191
16685 12. B(C 11,C 9) 1.5381 -0.000026 0.0001 1.5382
16686 13. B(C 12,C 9) 1.5365 -0.000011 0.0000 1.5366
16687 14. B(N 14,B 8) 1.5660 -0.000021 -0.0000 1.5660
16688 15. B(C 15,Mn 0) 2.1101 0.000014 0.0000 2.1102
16689 16. B(C 15,N 14) 1.3643 0.000005 -0.0000 1.3643
16690 17. B(C 15,N 13) 1.3775 -0.000019 0.0000 1.3775
16691 18. B(C 16,N 13) 1.3937 0.000006 -0.0000 1.3937
16692 19. B(H 17,C 16) 1.0770 0.000010 -0.0000 1.0769
16693 20. B(C 18,C 16) 1.3552 -0.000032 0.0000 1.3552
16694 21. B(C 18,N 14) 1.3794 0.000042 -0.0001 1.3793
16695 22. B(H 19,C 18) 1.0778 0.000006 -0.0000 1.0778
16696 23. B(C 20,N 13) 1.5030 0.000004 -0.0000 1.5030
16697 24. B(C 21,C 20) 1.5190 -0.000050 0.0001 1.5191
16698 25. B(C 22,C 20) 1.5382 -0.000023 0.0001 1.5382
16699 26. B(C 23,C 20) 1.5365 -0.000014 0.0000 1.5365
16700 27. B(H 24,C 23) 1.0947 0.000007 -0.0000 1.0947
16701 28. B(H 25,C 23) 1.0946 0.000007 -0.0000 1.0946
16702 29. B(H 26,C 23) 1.0944 0.000002 -0.0000 1.0944
16703 30. B(H 27,C 22) 1.0948 0.000005 -0.0000 1.0948
16704 31. B(H 28,C 22) 1.0944 0.000006 -0.0000 1.0944
16705 32. B(H 29,C 22) 1.0933 0.000004 -0.0000 1.0933
16706 33. B(H 30,C 21) 1.0915 0.000002 0.0000 1.0915
16707 34. B(H 31,C 21) 1.0893 0.000011 -0.0000 1.0893
16708 35. B(H 32,C 21) 1.0945 0.000006 -0.0000 1.0945
16709 36. B(H 33,C 12) 1.0947 0.000007 -0.0000 1.0947
16710 37. B(H 34,C 12) 1.0944 -0.000000 -0.0000 1.0944
16711 38. B(H 35,C 12) 1.0946 0.000008 -0.0000 1.0946
16712 39. B(H 36,C 10) 1.0915 -0.000012 0.0000 1.0915
16713 40. B(H 37,C 10) 1.0945 0.000008 -0.0000 1.0944
16714 41. B(H 38,C 10) 1.0893 0.000024 -0.0000 1.0893
16715 42. B(H 39,C 11) 1.0948 0.000005 -0.0000 1.0948
16716 43. B(H 40,C 11) 1.0933 0.000010 -0.0000 1.0933
16717 44. B(H 41,C 11) 1.0944 0.000007 -0.0000 1.0944
16718 45. B(C 42,Mn 0) 1.8064 0.000110 -0.0000 1.8064
16719 46. B(C 43,Mn 0) 1.8064 0.000106 -0.0000 1.8064
16720 47. B(O 44,C 42) 1.1620 0.000014 0.0000 1.1620
16721 48. B(O 45,C 43) 1.1620 0.000014 0.0000 1.1620
16722 49. B(C 47,H 46) 1.0875 0.000004 -0.0000 1.0874
16723 50. B(C 48,C 47) 1.3980 0.000024 -0.0000 1.3980
16724 51. B(H 49,C 48) 1.0878 0.000007 -0.0000 1.0878
16725 52. B(C 50,C 48) 1.4036 -0.000032 0.0001 1.4036
16726 53. B(C 50,B 8) 1.6194 0.000038 -0.0000 1.6194
16727 54. B(C 51,C 50) 1.4096 0.000018 -0.0001 1.4095
16728 55. B(H 52,C 51) 1.0887 0.000009 -0.0000 1.0886
16729 56. B(C 53,C 51) 1.3955 -0.000014 0.0000 1.3955
16730 57. B(H 54,C 53) 1.0875 0.000007 -0.0000 1.0875
16731 58. B(C 55,C 53) 1.3971 0.000014 -0.0000 1.3971
16732 59. B(C 55,C 47) 1.3950 -0.000025 0.0000 1.3950
16733 60. B(H 56,C 55) 1.0870 0.000006 -0.0000 1.0870
16734 61. B(C 58,H 57) 1.0866 0.000010 -0.0000 1.0866
16735 62. B(C 59,C 58) 1.3963 -0.000015 0.0000 1.3963
16736 63. B(H 60,C 59) 1.0868 0.000006 -0.0000 1.0868
16737 64. B(C 61,C 59) 1.3963 -0.000017 0.0000 1.3963
16738 65. B(H 62,C 61) 1.0866 0.000009 -0.0000 1.0866
16739 66. B(C 63,C 61) 1.3939 0.000004 -0.0000 1.3939
16740 67. B(H 64,C 63) 1.0874 0.000015 -0.0000 1.0874
16741 68. B(C 65,C 63) 1.4141 0.000001 -0.0000 1.4140
16742 69. B(C 65,B 8) 1.6248 -0.000019 0.0001 1.6249
16743 70. B(C 65,Mn 0) 2.5945 -0.000007 -0.0001 2.5944
16744 71. B(C 66,C 65) 1.4141 0.000003 -0.0000 1.4141
16745 72. B(C 66,C 58) 1.3939 0.000008 -0.0000 1.3939
16746 73. B(H 67,C 66) 1.0874 0.000012 -0.0000 1.0874
16747 74. B(C 68,Mn 0) 1.7614 0.000063 0.0000 1.7614
16748 75. B(O 69,C 68) 1.1677 0.000016 0.0000 1.1678
16749 76. A(C 3,Mn 0,C 42) 170.11 -0.000020 0.01 170.11
16750 77. A(C 15,Mn 0,C 65) 79.74 -0.000002 0.00 79.75
16751 78. A(C 3,Mn 0,C 68) 103.83 -0.000022 0.01 103.84
16752 79. A(C 42,Mn 0,C 43) 92.45 0.000022 -0.00 92.44
16753 80. A(C 43,Mn 0,C 68) 85.95 0.000041 -0.02 85.93
16754 81. A(C 3,Mn 0,C 15) 86.49 0.000011 -0.02 86.47
16755 82. A(C 15,Mn 0,C 42) 89.76 -0.000019 0.01 89.77
16756 83. A(C 42,Mn 0,C 68) 85.95 0.000041 -0.02 85.93
16757 84. A(C 3,Mn 0,C 65) 79.74 -0.000004 0.00 79.74
16758 85. A(C 42,Mn 0,C 65) 90.59 -0.000016 0.01 90.60
16759 86. A(C 3,Mn 0,C 43) 89.76 -0.000020 0.01 89.78
16760 87. A(C 43,Mn 0,C 65) 90.58 -0.000018 0.01 90.59
16761 88. A(C 15,Mn 0,C 43) 170.10 -0.000021 0.01 170.11
16762 89. A(C 15,Mn 0,C 68) 103.83 -0.000021 0.01 103.84
16763 90. A(C 3,N 1,C 4) 109.93 0.000015 -0.01 109.92
16764 91. A(C 3,N 1,C 9) 131.92 -0.000003 0.00 131.92
16765 92. A(C 4,N 1,C 9) 118.12 -0.000012 0.00 118.12
16766 93. A(C 3,N 2,B 8) 120.16 0.000023 -0.00 120.16
16767 94. A(C 6,N 2,B 8) 128.54 -0.000018 0.01 128.55
16768 95. A(C 3,N 2,C 6) 111.21 -0.000004 -0.00 111.21
16769 96. A(N 1,C 3,N 2) 104.67 -0.000002 0.00 104.67
16770 97. A(Mn 0,C 3,N 1) 144.38 0.000021 -0.01 144.37
16771 98. A(Mn 0,C 3,N 2) 110.03 -0.000018 0.00 110.03
16772 99. A(N 1,C 4,C 6) 107.20 -0.000007 0.00 107.20
16773 100. A(H 5,C 4,C 6) 130.45 0.000017 -0.00 130.45
16774 101. A(N 1,C 4,H 5) 122.35 -0.000010 0.00 122.35
16775 102. A(N 2,C 6,C 4) 106.98 -0.000002 0.00 106.99
16776 103. A(N 2,C 6,H 7) 122.51 0.000012 -0.00 122.51
16777 104. A(C 4,C 6,H 7) 130.50 -0.000011 0.00 130.50
16778 105. A(C 50,B 8,C 65) 112.65 -0.000003 0.00 112.65
16779 106. A(N 14,B 8,C 50) 111.18 0.000014 -0.00 111.18
16780 107. A(N 2,B 8,C 65) 107.67 -0.000002 -0.00 107.66
16781 108. A(N 14,B 8,C 65) 107.67 -0.000007 -0.00 107.67
16782 109. A(N 2,B 8,N 14) 106.19 0.000007 -0.00 106.19
16783 110. A(N 2,B 8,C 50) 111.18 -0.000010 0.01 111.19
16784 111. A(N 1,C 9,C 10) 111.70 0.000009 -0.00 111.69
16785 112. A(C 11,C 9,C 12) 110.83 0.000001 0.00 110.83
16786 113. A(N 1,C 9,C 12) 107.69 -0.000001 0.00 107.69
16787 114. A(N 1,C 9,C 11) 108.16 -0.000014 0.01 108.17
16788 115. A(C 10,C 9,C 12) 109.91 -0.000001 -0.00 109.90
16789 116. A(C 10,C 9,C 11) 108.56 0.000005 -0.00 108.55
16790 117. A(H 36,C 10,H 37) 108.17 0.000010 0.00 108.18
16791 118. A(H 37,C 10,H 38) 107.82 0.000006 0.01 107.83
16792 119. A(C 9,C 10,H 38) 111.63 -0.000003 -0.01 111.63
16793 120. A(C 9,C 10,H 37) 108.27 -0.000016 0.00 108.27
16794 121. A(C 9,C 10,H 36) 111.21 0.000004 -0.01 111.20
16795 122. A(H 36,C 10,H 38) 109.61 -0.000000 0.00 109.61
16796 123. A(H 39,C 11,H 40) 108.62 0.000003 0.01 108.63
16797 124. A(H 40,C 11,H 41) 107.70 0.000001 0.01 107.70
16798 125. A(H 39,C 11,H 41) 108.48 -0.000003 0.01 108.49
16799 126. A(C 9,C 11,H 41) 108.98 0.000012 -0.01 108.97
16800 127. A(C 9,C 11,H 40) 112.45 -0.000013 -0.00 112.44
16801 128. A(C 9,C 11,H 39) 110.50 0.000001 -0.01 110.50
16802 129. A(C 9,C 12,H 33) 109.65 0.000002 -0.00 109.64
16803 130. A(H 33,C 12,H 35) 108.50 -0.000002 0.01 108.51
16804 131. A(H 34,C 12,H 35) 108.48 -0.000002 0.01 108.49
16805 132. A(C 9,C 12,H 35) 110.49 0.000002 -0.01 110.48
16806 133. A(H 33,C 12,H 34) 108.17 -0.000004 0.01 108.18
16807 134. A(C 9,C 12,H 34) 111.47 0.000004 -0.01 111.46
16808 135. A(C 15,N 13,C 16) 109.93 0.000015 -0.01 109.92
16809 136. A(C 16,N 13,C 20) 118.12 -0.000017 0.00 118.12
16810 137. A(C 15,N 13,C 20) 131.92 0.000002 0.00 131.92
16811 138. A(C 15,N 14,C 18) 111.21 -0.000016 0.00 111.21
16812 139. A(B 8,N 14,C 18) 128.54 -0.000002 0.01 128.54
16813 140. A(B 8,N 14,C 15) 120.17 0.000018 -0.00 120.16
16814 141. A(N 13,C 15,N 14) 104.66 -0.000001 0.00 104.67
16815 142. A(Mn 0,C 15,N 13) 144.38 0.000023 -0.01 144.38
16816 143. A(Mn 0,C 15,N 14) 110.03 -0.000021 0.00 110.03
16817 144. A(N 13,C 16,H 17) 122.35 -0.000009 0.00 122.35
16818 145. A(H 17,C 16,C 18) 130.45 0.000013 -0.00 130.45
16819 146. A(N 13,C 16,C 18) 107.20 -0.000004 0.00 107.21
16820 147. A(C 16,C 18,H 19) 130.51 -0.000022 0.00 130.51
16821 148. A(N 14,C 18,H 19) 122.51 0.000015 -0.00 122.51
16822 149. A(N 14,C 18,C 16) 106.98 0.000007 0.00 106.98
16823 150. A(C 22,C 20,C 23) 110.83 -0.000001 0.00 110.83
16824 151. A(C 21,C 20,C 23) 109.91 -0.000004 -0.00 109.90
16825 152. A(N 13,C 20,C 23) 107.69 0.000000 0.00 107.69
16826 153. A(C 21,C 20,C 22) 108.56 0.000007 -0.00 108.55
16827 154. A(N 13,C 20,C 22) 108.16 -0.000010 0.01 108.17
16828 155. A(N 13,C 20,C 21) 111.70 0.000006 -0.00 111.69
16829 156. A(H 31,C 21,H 32) 107.82 0.000008 0.01 107.82
16830 157. A(H 30,C 21,H 32) 108.17 0.000006 0.00 108.18
16831 158. A(C 20,C 21,H 32) 108.26 -0.000012 0.00 108.27
16832 159. A(H 30,C 21,H 31) 109.61 0.000002 0.00 109.62
16833 160. A(C 20,C 21,H 31) 111.63 -0.000018 -0.01 111.63
16834 161. A(C 20,C 21,H 30) 111.21 0.000014 -0.01 111.20
16835 162. A(H 28,C 22,H 29) 107.70 -0.000002 0.01 107.70
16836 163. A(H 27,C 22,H 29) 108.62 0.000001 0.01 108.63
16837 164. A(C 20,C 22,H 29) 112.45 -0.000008 -0.00 112.44
16838 165. A(H 27,C 22,H 28) 108.48 -0.000003 0.01 108.49
16839 166. A(C 20,C 22,H 28) 108.98 0.000010 -0.01 108.97
16840 167. A(C 20,C 22,H 27) 110.50 0.000002 -0.01 110.49
16841 168. A(H 25,C 23,H 26) 108.48 -0.000001 0.01 108.49
16842 169. A(H 24,C 23,H 26) 108.17 -0.000002 0.01 108.18
16843 170. A(C 20,C 23,H 26) 111.47 -0.000001 -0.01 111.47
16844 171. A(H 24,C 23,H 25) 108.50 -0.000003 0.01 108.51
16845 172. A(C 20,C 23,H 25) 110.49 0.000003 -0.01 110.48
16846 173. A(C 20,C 23,H 24) 109.64 0.000005 -0.00 109.64
16847 174. L(Mn 0,C 42,O 44,C 65, 2) 178.03 0.000168 -0.05 177.98
16848 175. L(Mn 0,C 42,O 44,C 65, 1) 184.32 0.000008 0.01 184.33
16849 176. L(Mn 0,C 43,O 45,C 65, 2) 181.97 -0.000175 0.05 182.02
16850 177. L(Mn 0,C 43,O 45,C 65, 1) 184.33 0.000004 0.01 184.33
16851 178. A(C 48,C 47,C 55) 120.08 0.000001 -0.00 120.08
16852 179. A(H 46,C 47,C 55) 120.03 0.000013 -0.00 120.03
16853 180. A(H 46,C 47,C 48) 119.89 -0.000015 0.00 119.90
16854 181. A(H 49,C 48,C 50) 119.30 -0.000000 0.00 119.30
16855 182. A(C 47,C 48,C 50) 121.99 -0.000006 -0.00 121.99
16856 183. A(C 47,C 48,H 49) 118.71 0.000006 -0.00 118.71
16857 184. A(C 48,C 50,C 51) 116.65 0.000013 -0.00 116.65
16858 185. A(B 8,C 50,C 51) 121.21 0.000014 0.00 121.22
16859 186. A(B 8,C 50,C 48) 122.13 -0.000027 -0.00 122.13
16860 187. A(H 52,C 51,C 53) 118.54 0.000022 -0.01 118.53
16861 188. A(C 50,C 51,C 53) 121.99 -0.000014 0.00 121.99
16862 189. A(C 50,C 51,H 52) 119.48 -0.000009 0.01 119.48
16863 190. A(H 54,C 53,C 55) 120.05 0.000002 -0.00 120.05
16864 191. A(C 51,C 53,C 55) 120.00 0.000006 0.00 120.00
16865 192. A(C 51,C 53,H 54) 119.96 -0.000008 0.00 119.96
16866 193. A(C 53,C 55,H 56) 120.31 0.000007 -0.00 120.31
16867 194. A(C 47,C 55,H 56) 120.39 -0.000006 0.00 120.39
16868 195. A(C 47,C 55,C 53) 119.30 -0.000001 0.00 119.30
16869 196. A(H 57,C 58,C 59) 120.09 -0.000008 0.00 120.09
16870 197. A(C 59,C 58,C 66) 119.82 0.000008 -0.00 119.82
16871 198. A(H 57,C 58,C 66) 120.09 -0.000000 -0.00 120.09
16872 199. A(H 60,C 59,C 61) 120.03 -0.000000 0.00 120.03
16873 200. A(C 58,C 59,C 61) 119.94 -0.000000 -0.00 119.94
16874 201. A(C 58,C 59,H 60) 120.03 0.000001 -0.00 120.03
16875 202. A(H 62,C 61,C 63) 120.09 0.000000 -0.00 120.09
16876 203. A(C 59,C 61,C 63) 119.81 0.000007 -0.00 119.81
16877 204. A(C 59,C 61,H 62) 120.09 -0.000007 0.00 120.09
16878 205. A(H 64,C 63,C 65) 118.91 0.000005 -0.00 118.91
16879 206. A(C 61,C 63,C 65) 121.88 -0.000009 0.00 121.88
16880 207. A(C 61,C 63,H 64) 119.20 0.000003 -0.00 119.20
16881 208. A(Mn 0,C 65,B 8) 85.34 0.000001 0.01 85.35
16882 209. A(C 63,C 65,C 66) 116.68 0.000006 -0.00 116.67
16883 210. A(B 8,C 65,C 66) 121.05 -0.000008 0.00 121.05
16884 211. A(Mn 0,C 65,C 66) 97.98 -0.000005 -0.00 97.98
16885 212. A(B 8,C 65,C 63) 121.06 0.000002 0.00 121.06
16886 213. A(Mn 0,C 65,C 63) 97.95 0.000003 -0.00 97.95
16887 214. A(C 65,C 66,H 67) 118.91 0.000002 -0.00 118.91
16888 215. A(C 58,C 66,H 67) 119.21 0.000011 -0.00 119.21
16889 216. A(C 58,C 66,C 65) 121.87 -0.000013 0.00 121.88
16890 217. A(Mn 0,C 68,O 69) 171.42 -0.000073 -0.01 171.41
16891 218. D(Mn 0,C 3,N 2,C 6) -170.70 -0.000004 -0.01 -170.71
16892 219. D(N 2,C 3,Mn 0,C 42) 11.23 0.000002 -0.07 11.17
16893 220. D(N 1,C 3,N 2,B 8) 178.03 0.000006 0.01 178.04
16894 221. D(N 1,C 3,N 2,C 6) 1.09 0.000004 -0.01 1.08
16895 222. D(Mn 0,C 3,N 1,C 9) -11.94 -0.000003 0.00 -11.94
16896 223. D(N 2,C 3,N 1,C 9) -178.63 -0.000007 0.01 -178.61
16897 224. D(N 1,C 3,Mn 0,C 68) 33.70 0.000019 -0.01 33.69
16898 225. D(N 2,C 3,Mn 0,C 65) 23.58 0.000002 -0.01 23.56
16899 226. D(N 2,C 3,Mn 0,C 68) -160.01 0.000024 -0.03 -160.04
16900 227. D(Mn 0,C 3,N 1,C 4) 165.74 0.000001 -0.01 165.74
16901 228. D(Mn 0,C 3,N 2,B 8) 6.24 -0.000002 0.02 6.26
16902 229. D(N 1,C 3,Mn 0,C 43) -52.07 -0.000019 0.00 -52.07
16903 230. D(N 2,C 3,Mn 0,C 15) -56.63 0.000006 -0.02 -56.64
16904 231. D(N 2,C 3,Mn 0,C 43) 114.21 -0.000013 -0.01 114.20
16905 232. D(N 1,C 3,Mn 0,C 15) 137.09 0.000000 -0.01 137.08
16906 233. D(N 1,C 3,Mn 0,C 42) -155.05 -0.000004 -0.05 -155.11
16907 234. D(N 1,C 3,Mn 0,C 65) -142.71 -0.000004 -0.00 -142.71
16908 235. D(N 2,C 3,N 1,C 4) -0.95 -0.000003 0.00 -0.94
16909 236. D(C 6,C 4,N 1,C 9) 178.52 0.000004 -0.00 178.51
16910 237. D(H 5,C 4,N 1,C 9) -1.48 -0.000003 0.01 -1.47
16911 238. D(C 6,C 4,N 1,C 3) 0.47 0.000001 0.01 0.48
16912 239. D(H 5,C 4,N 1,C 3) -179.53 -0.000006 0.02 -179.51
16913 240. D(H 7,C 6,C 4,H 5) 0.65 -0.000001 0.00 0.65
16914 241. D(N 2,C 6,C 4,H 5) -179.79 0.000009 -0.03 -179.82
16915 242. D(N 2,C 6,C 4,N 1) 0.20 0.000001 -0.01 0.19
16916 243. D(C 4,C 6,N 2,C 3) -0.83 -0.000003 0.02 -0.81
16917 244. D(H 7,C 6,C 4,N 1) -179.35 -0.000009 0.02 -179.33
16918 245. D(H 7,C 6,N 2,C 3) 178.77 0.000006 -0.01 178.76
16919 246. D(H 7,C 6,N 2,B 8) 2.15 0.000002 -0.04 2.11
16920 247. D(C 4,C 6,N 2,B 8) -177.45 -0.000007 -0.01 -177.46
16921 248. D(N 14,B 8,N 2,C 3) 59.95 -0.000006 -0.01 59.94
16922 249. D(C 65,B 8,N 2,C 3) -55.14 -0.000001 -0.01 -55.15
16923 250. D(C 65,B 8,N 2,C 6) 121.21 0.000002 0.02 121.23
16924 251. D(C 50,B 8,N 2,C 6) -2.63 0.000013 0.02 -2.61
16925 252. D(N 14,B 8,N 2,C 6) -123.69 -0.000003 0.02 -123.67
16926 253. D(C 50,B 8,N 2,C 3) -178.98 0.000010 -0.01 -178.99
16927 254. D(C 12,C 9,N 1,C 4) -66.51 -0.000003 0.00 -66.50
16928 255. D(C 12,C 9,N 1,C 3) 111.02 0.000001 -0.01 111.02
16929 256. D(C 11,C 9,N 1,C 4) 53.33 -0.000010 0.01 53.34
16930 257. D(C 11,C 9,N 1,C 3) -129.15 -0.000006 0.00 -129.14
16931 258. D(C 10,C 9,N 1,C 4) 172.73 -0.000007 0.01 172.74
16932 259. D(C 10,C 9,N 1,C 3) -9.74 -0.000003 -0.00 -9.74
16933 260. D(H 37,C 10,C 9,N 1) -176.16 0.000001 0.01 -176.16
16934 261. D(H 38,C 10,C 9,C 12) -54.15 0.000001 -0.00 -54.15
16935 262. D(H 37,C 10,C 9,C 11) -57.00 -0.000008 0.01 -56.98
16936 263. D(H 37,C 10,C 9,C 12) 64.37 -0.000004 0.01 64.38
16937 264. D(H 38,C 10,C 9,C 11) -175.52 -0.000003 0.00 -175.51
16938 265. D(H 36,C 10,C 9,C 11) 61.72 -0.000003 0.01 61.73
16939 266. D(H 36,C 10,C 9,N 1) -57.45 0.000005 0.00 -57.45
16940 267. D(H 36,C 10,C 9,C 12) -176.91 0.000001 0.00 -176.91
16941 268. D(H 38,C 10,C 9,N 1) 65.31 0.000005 -0.00 65.31
16942 269. D(H 41,C 11,C 9,C 12) -65.01 -0.000003 0.01 -65.00
16943 270. D(H 41,C 11,C 9,N 1) 177.16 0.000006 -0.00 177.15
16944 271. D(H 40,C 11,C 9,C 12) 54.32 -0.000002 0.01 54.33
16945 272. D(H 40,C 11,C 9,C 10) 175.12 0.000001 -0.00 175.12
16946 273. D(H 40,C 11,C 9,N 1) -63.51 0.000007 -0.00 -63.52
16947 274. D(H 39,C 11,C 9,C 10) -63.32 -0.000003 -0.00 -63.32
16948 275. D(H 41,C 11,C 9,C 10) 55.79 0.000001 -0.00 55.79
16949 276. D(H 39,C 11,C 9,C 12) 175.88 -0.000007 0.01 175.89
16950 277. D(H 39,C 11,C 9,N 1) 58.04 0.000002 -0.00 58.04
16951 278. D(H 33,C 12,C 9,C 11) 62.07 0.000008 -0.01 62.06
16952 279. D(H 33,C 12,C 9,C 10) -57.92 0.000001 -0.00 -57.92
16953 280. D(H 33,C 12,C 9,N 1) -179.81 -0.000009 0.00 -179.80
16954 281. D(H 35,C 12,C 9,N 1) -60.26 -0.000009 0.01 -60.26
16955 282. D(H 35,C 12,C 9,C 10) 61.62 0.000001 0.00 61.62
16956 283. D(H 35,C 12,C 9,C 11) -178.38 0.000008 -0.01 -178.39
16957 284. D(H 34,C 12,C 9,C 11) -57.68 0.000009 -0.01 -57.69
16958 285. D(H 34,C 12,C 9,C 10) -177.68 0.000002 -0.00 -177.68
16959 286. D(H 34,C 12,C 9,N 1) 60.44 -0.000008 0.00 60.44
16960 287. D(C 18,N 14,B 8,C 65) -121.24 0.000001 -0.03 -121.27
16961 288. D(C 18,N 14,B 8,C 50) 2.61 0.000002 -0.03 2.57
16962 289. D(C 18,N 14,B 8,N 2) 123.67 0.000003 -0.03 123.64
16963 290. D(C 15,N 14,B 8,C 65) 55.15 0.000004 0.01 55.16
16964 291. D(C 15,N 14,B 8,C 50) 178.99 0.000006 0.01 179.00
16965 292. D(C 15,N 14,B 8,N 2) -59.94 0.000006 0.01 -59.93
16966 293. D(N 13,C 15,N 14,C 18) -1.08 0.000000 0.01 -1.07
16967 294. D(N 13,C 15,N 14,B 8) -178.05 -0.000003 -0.02 -178.07
16968 295. D(Mn 0,C 15,N 14,B 8) -6.25 0.000004 -0.02 -6.27
16969 296. D(N 14,C 15,N 13,C 20) 178.63 -0.000007 -0.00 178.63
16970 297. D(N 14,C 15,N 13,C 16) 0.93 -0.000008 0.01 0.94
16971 298. D(Mn 0,C 15,N 13,C 16) -165.76 -0.000010 0.00 -165.76
16972 299. D(N 14,C 15,Mn 0,C 68) 160.02 -0.000032 0.03 160.05
16973 300. D(N 14,C 15,Mn 0,C 65) -23.56 -0.000006 0.01 -23.55
16974 301. D(N 14,C 15,Mn 0,C 43) -11.27 -0.000003 0.06 -11.21
16975 302. D(N 14,C 15,Mn 0,C 42) -114.21 0.000007 0.01 -114.20
16976 303. D(Mn 0,C 15,N 13,C 20) 11.94 -0.000009 -0.00 11.94
16977 304. D(N 14,C 15,Mn 0,C 3) 56.63 -0.000011 0.02 56.65
16978 305. D(N 13,C 15,Mn 0,C 68) -33.69 -0.000028 0.03 -33.66
16979 306. D(N 13,C 15,Mn 0,C 65) 142.72 -0.000002 0.02 142.74
16980 307. D(Mn 0,C 15,N 14,C 18) 170.71 0.000007 0.01 170.73
16981 308. D(N 13,C 15,Mn 0,C 43) 155.02 0.000001 0.07 155.08
16982 309. D(N 13,C 15,Mn 0,C 42) 52.08 0.000011 0.01 52.09
16983 310. D(N 13,C 15,Mn 0,C 3) -137.08 -0.000008 0.02 -137.06
16984 311. D(H 17,C 16,N 13,C 20) 1.47 0.000006 -0.02 1.45
16985 312. D(C 18,C 16,N 13,C 20) -178.52 0.000012 -0.02 -178.53
16986 313. D(C 18,C 16,N 13,C 15) -0.46 0.000014 -0.02 -0.48
16987 314. D(H 17,C 16,N 13,C 15) 179.53 0.000008 -0.02 179.51
16988 315. D(H 19,C 18,C 16,H 17) -0.65 0.000006 -0.01 -0.66
16989 316. D(H 19,C 18,C 16,N 13) 179.33 -0.000001 -0.01 179.33
16990 317. D(H 19,C 18,N 14,B 8) -2.11 0.000002 0.04 -2.07
16991 318. D(H 19,C 18,N 14,C 15) -178.76 -0.000002 0.01 -178.76
16992 319. D(N 14,C 18,C 16,N 13) -0.22 -0.000013 0.03 -0.19
16993 320. D(N 14,C 18,C 16,H 17) 179.80 -0.000007 0.03 179.83
16994 321. D(C 16,C 18,N 14,C 15) 0.83 0.000008 -0.03 0.80
16995 322. D(C 16,C 18,N 14,B 8) 177.48 0.000013 0.01 177.49
16996 323. D(C 23,C 20,N 13,C 16) 66.46 -0.000005 0.01 66.47
16997 324. D(C 23,C 20,N 13,C 15) -111.09 -0.000008 0.02 -111.07
16998 325. D(C 22,C 20,N 13,C 16) -53.37 0.000001 0.00 -53.37
16999 326. D(C 22,C 20,N 13,C 15) 129.08 -0.000002 0.01 129.09
17000 327. D(C 21,C 20,N 13,C 16) -172.78 -0.000006 0.01 -172.77
17001 328. D(C 21,C 20,N 13,C 15) 9.68 -0.000009 0.01 9.69
17002 329. D(H 32,C 21,C 20,C 23) -64.38 0.000004 -0.00 -64.38
17003 330. D(H 32,C 21,C 20,N 13) 176.15 0.000002 0.00 176.15
17004 331. D(H 31,C 21,C 20,C 23) 54.14 -0.000005 0.01 54.15
17005 332. D(H 31,C 21,C 20,C 22) 175.51 -0.000003 0.00 175.51
17006 333. D(H 31,C 21,C 20,N 13) -65.33 -0.000007 0.01 -65.32
17007 334. D(H 30,C 21,C 20,C 23) 176.91 -0.000005 0.00 176.91
17008 335. D(H 32,C 21,C 20,C 22) 56.99 0.000005 -0.01 56.98
17009 336. D(H 30,C 21,C 20,C 22) -61.72 -0.000003 -0.00 -61.73
17010 337. D(H 30,C 21,C 20,N 13) 57.44 -0.000007 0.00 57.44
17011 338. D(H 28,C 22,C 20,C 23) 65.00 0.000001 -0.01 65.00
17012 339. D(H 28,C 22,C 20,C 21) -55.80 0.000002 0.00 -55.79
17013 340. D(H 28,C 22,C 20,N 13) -177.16 -0.000005 0.00 -177.16
17014 341. D(H 27,C 22,C 20,C 23) -175.89 0.000004 -0.01 -175.89
17015 342. D(H 27,C 22,C 20,C 21) 63.32 0.000005 0.00 63.32
17016 343. D(H 29,C 22,C 20,N 13) 63.51 -0.000004 0.00 63.51
17017 344. D(H 27,C 22,C 20,N 13) -58.05 -0.000001 0.00 -58.05
17018 345. D(H 29,C 22,C 20,C 23) -54.33 0.000001 -0.01 -54.34
17019 346. D(H 29,C 22,C 20,C 21) -175.13 0.000002 -0.00 -175.13
17020 347. D(H 26,C 23,C 20,C 22) 57.68 -0.000006 0.01 57.69
17021 348. D(H 26,C 23,C 20,C 21) 177.67 0.000000 0.00 177.68
17022 349. D(H 26,C 23,C 20,N 13) -60.44 0.000006 -0.00 -60.44
17023 350. D(H 25,C 23,C 20,C 22) 178.38 -0.000006 0.01 178.39
17024 351. D(H 25,C 23,C 20,C 21) -61.62 -0.000000 0.00 -61.62
17025 352. D(H 25,C 23,C 20,N 13) 60.26 0.000005 -0.01 60.26
17026 353. D(H 24,C 23,C 20,C 22) -62.07 -0.000005 0.01 -62.06
17027 354. D(H 24,C 23,C 20,C 21) 57.92 0.000001 0.00 57.92
17028 355. D(H 24,C 23,C 20,N 13) 179.81 0.000006 -0.00 179.80
17029 356. D(C 50,C 48,C 47,C 55) 0.00 0.000002 -0.00 0.00
17030 357. D(C 50,C 48,C 47,H 46) 180.00 0.000000 0.00 180.00
17031 358. D(H 49,C 48,C 47,C 55) -180.00 0.000001 -0.00 -180.00
17032 359. D(H 49,C 48,C 47,H 46) -0.00 -0.000001 0.00 -0.00
17033 360. D(C 51,C 50,C 48,H 49) 179.99 -0.000004 0.01 180.00
17034 361. D(B 8,C 50,C 48,H 49) 0.00 0.000004 -0.01 -0.01
17035 362. D(B 8,C 50,C 48,C 47) -180.00 0.000003 -0.01 -180.01
17036 363. D(C 51,C 50,B 8,C 65) -179.92 0.000015 -0.03 -179.95
17037 364. D(C 51,C 50,B 8,N 14) 59.12 0.000016 -0.03 59.09
17038 365. D(C 51,C 50,B 8,N 2) -58.96 0.000004 -0.03 -58.99
17039 366. D(C 48,C 50,B 8,C 65) 0.07 0.000006 -0.01 0.06
17040 367. D(C 51,C 50,C 48,C 47) -0.01 -0.000006 0.01 0.00
17041 368. D(C 48,C 50,B 8,N 14) -120.89 0.000007 -0.01 -120.90
17042 369. D(C 48,C 50,B 8,N 2) 121.03 -0.000005 -0.01 121.01
17043 370. D(C 53,C 51,C 50,C 48) 0.00 0.000006 -0.01 -0.00
17044 371. D(C 53,C 51,C 50,B 8) 179.99 -0.000003 0.01 180.00
17045 372. D(H 52,C 51,C 50,C 48) -179.98 0.000008 -0.01 -179.99
17046 373. D(H 52,C 51,C 50,B 8) 0.01 -0.000000 0.01 0.02
17047 374. D(C 55,C 53,C 51,H 52) 179.98 -0.000004 0.01 179.99
17048 375. D(C 55,C 53,C 51,C 50) 0.00 -0.000002 0.00 0.01
17049 376. D(H 54,C 53,C 51,H 52) -0.02 -0.000003 0.00 -0.01
17050 377. D(H 54,C 53,C 51,C 50) -180.00 -0.000001 0.00 -180.00
17051 378. D(H 56,C 55,C 53,H 54) 0.00 -0.000000 -0.00 -0.00
17052 379. D(H 56,C 55,C 53,C 51) -180.00 0.000001 -0.00 -180.00
17053 380. D(C 47,C 55,C 53,H 54) 179.99 -0.000003 0.01 180.00
17054 381. D(C 47,C 55,C 53,C 51) -0.00 -0.000002 0.00 -0.00
17055 382. D(H 56,C 55,C 47,C 48) 179.99 -0.000001 0.00 180.00
17056 383. D(H 56,C 55,C 47,H 46) 0.00 0.000000 -0.00 0.00
17057 384. D(C 53,C 55,C 47,C 48) 0.00 0.000002 -0.00 -0.00
17058 385. D(C 53,C 55,C 47,H 46) -179.99 0.000003 -0.01 -180.00
17059 386. D(C 61,C 59,C 58,C 66) -0.03 0.000001 -0.01 -0.04
17060 387. D(C 61,C 59,C 58,H 57) 179.35 -0.000000 -0.00 179.35
17061 388. D(H 60,C 59,C 58,C 66) -179.81 -0.000001 -0.00 -179.81
17062 389. D(H 60,C 59,C 58,H 57) -0.43 -0.000002 0.00 -0.42
17063 390. D(C 63,C 61,C 59,H 60) 179.81 0.000001 0.00 179.81
17064 391. D(C 63,C 61,C 59,C 58) 0.03 -0.000001 0.01 0.04
17065 392. D(H 62,C 61,C 59,H 60) 0.43 0.000004 -0.00 0.42
17066 393. D(H 62,C 61,C 59,C 58) -179.35 0.000002 -0.00 -179.35
17067 394. D(C 65,C 63,C 61,H 62) 179.75 -0.000000 -0.00 179.75
17068 395. D(C 65,C 63,C 61,C 59) 0.37 0.000003 -0.01 0.36
17069 396. D(H 64,C 63,C 61,H 62) -1.32 -0.000005 0.02 -1.30
17070 397. D(H 64,C 63,C 61,C 59) 179.30 -0.000002 0.01 179.31
17071 398. D(C 66,C 65,C 63,C 61) -0.73 -0.000003 0.01 -0.72
17072 399. D(B 8,C 65,C 63,H 64) -12.12 0.000001 -0.01 -12.13
17073 400. D(B 8,C 65,C 63,C 61) 166.81 -0.000003 0.01 166.82
17074 401. D(Mn 0,C 65,C 63,C 61) -103.85 -0.000001 0.01 -103.84
17075 402. D(C 66,C 65,B 8,C 50) 83.48 -0.000011 0.01 83.49
17076 403. D(C 66,C 65,B 8,N 14) -153.57 0.000001 0.00 -153.57
17077 404. D(C 63,C 65,B 8,C 50) -83.51 -0.000013 0.01 -83.50
17078 405. D(C 63,C 65,B 8,N 14) 39.43 -0.000001 0.00 39.44
17079 406. D(C 63,C 65,B 8,N 2) 153.54 0.000003 0.00 153.55
17080 407. D(Mn 0,C 65,B 8,C 50) -180.00 -0.000017 0.01 -179.99
17081 408. D(Mn 0,C 65,B 8,N 14) -57.05 -0.000005 0.00 -57.05
17082 409. D(Mn 0,C 65,B 8,N 2) 57.06 -0.000002 -0.00 57.06
17083 410. D(C 66,C 65,Mn 0,C 43) -13.04 0.000008 -0.00 -13.04
17084 411. D(C 66,C 65,Mn 0,C 42) -105.49 -0.000013 0.00 -105.49
17085 412. D(C 66,C 65,Mn 0,C 15) 164.86 0.000003 -0.01 164.85
17086 413. D(C 66,C 65,Mn 0,C 3) 76.61 -0.000009 0.01 76.62
17087 414. D(C 63,C 65,Mn 0,C 43) 105.47 0.000014 -0.00 105.47
17088 415. D(C 66,C 65,B 8,N 2) -39.46 0.000004 0.00 -39.46
17089 416. D(C 63,C 65,Mn 0,C 42) 13.02 -0.000008 0.00 13.02
17090 417. D(C 63,C 65,Mn 0,C 15) -76.63 0.000009 -0.01 -76.64
17091 418. D(C 63,C 65,Mn 0,C 3) -164.88 -0.000004 0.01 -164.87
17092 419. D(Mn 0,C 65,C 63,H 64) 77.22 0.000004 -0.01 77.21
17093 420. D(B 8,C 65,Mn 0,C 43) -133.78 0.000016 -0.00 -133.79
17094 421. D(B 8,C 65,Mn 0,C 42) 133.77 -0.000005 0.00 133.77
17095 422. D(B 8,C 65,Mn 0,C 15) 44.12 0.000011 -0.01 44.11
17096 423. D(C 66,C 65,C 63,H 64) -179.66 0.000001 -0.01 -179.67
17097 424. D(B 8,C 65,Mn 0,C 3) -44.13 -0.000001 0.01 -44.12
17098 425. D(H 67,C 66,C 65,C 63) 179.65 -0.000005 0.02 179.67
17099 426. D(H 67,C 66,C 65,B 8) 12.11 -0.000006 0.02 12.13
17100 427. D(H 67,C 66,C 65,Mn 0) -77.24 -0.000003 0.02 -77.22
17101 428. D(C 58,C 66,C 65,C 63) 0.73 0.000003 -0.01 0.72
17102 429. D(C 58,C 66,C 65,B 8) -166.81 0.000002 -0.01 -166.82
17103 430. D(C 58,C 66,C 65,Mn 0) 103.84 0.000006 -0.01 103.82
17104 431. D(H 67,C 66,C 58,C 59) -179.29 0.000006 -0.02 -179.31
17105 432. D(H 67,C 66,C 58,H 57) 1.32 0.000008 -0.03 1.30
17106 433. D(C 65,C 66,C 58,C 59) -0.37 -0.000002 0.01 -0.36
17107 434. D(C 65,C 66,C 58,H 57) -179.75 -0.000001 0.00 -179.75
17108 435. D(O 69,C 68,C 65,C 66) -59.03 -0.000000 -0.01 -59.04
17109 436. D(O 69,C 68,C 65,C 63) 59.03 0.000008 -0.02 59.01
17110 437. D(O 69,C 68,C 65,B 8) -179.99 0.000009 -0.02 -180.01
17111 438. D(O 69,C 68,Mn 0,C 43) -46.38 -0.000011 0.00 -46.38
17112 439. D(O 69,C 68,Mn 0,C 42) 46.37 0.000005 -0.00 46.37
17113 440. D(O 69,C 68,Mn 0,C 15) 135.12 -0.000003 0.01 135.12
17114 441. D(O 69,C 68,Mn 0,C 3) -135.14 -0.000002 -0.01 -135.14
17115 ----------------------------------------------------------------------------
17116
17117 *************************************************************
17118 * GEOMETRY OPTIMIZATION CYCLE 13 *
17119 *************************************************************
17120---------------------------------
17121CARTESIAN COORDINATES (ANGSTROEM)
17122---------------------------------
17123 Mn 1.167917 0.000386 0.758325
17124 N 0.674692 -2.640158 -1.206511
17125 N -0.933004 -1.252306 -0.759515
17126 C 0.405117 -1.445204 -0.576409
17127 C -0.497587 -3.168652 -1.743997
17128 H -0.516895 -4.105368 -2.274988
17129 C -1.496954 -2.298837 -1.458964
17130 H -2.549271 -2.342315 -1.687722
17131 B -1.639714 -0.000465 -0.138423
17132 C 1.942354 -3.434042 -1.353825
17133 C 3.153864 -2.650904 -0.877828
17134 C 2.129374 -3.766930 -2.843884
17135 C 1.789135 -4.717032 -0.522285
17136 N 0.673044 2.640765 -1.206290
17137 N -0.933815 1.252041 -0.759080
17138 C 0.404209 1.445690 -0.576101
17139 C -0.499556 3.168521 -1.743789
17140 H -0.519416 4.105195 -2.274837
17141 C -1.498433 2.298142 -1.458698
17142 H -2.550829 2.340941 -1.687343
17143 C 1.940321 3.435206 -1.354045
17144 C 3.152167 2.653070 -0.877241
17145 C 2.127344 3.766954 -2.844365
17146 C 1.786325 4.718796 -0.523582
17147 H 2.696249 5.321787 -0.606019
17148 H 1.625183 4.475417 0.531335
17149 H 0.943439 5.323139 -0.872938
17150 H 2.163524 2.848922 -3.439805
17151 H 3.073153 4.302085 -2.973775
17152 H 1.328790 4.404331 -3.233476
17153 H 3.250275 1.709475 -1.417053
17154 H 3.108765 2.458911 0.193737
17155 H 4.046373 3.252988 -1.072996
17156 H 2.699332 -5.319660 -0.604333
17157 H 0.946478 -5.322049 -0.871026
17158 H 1.628012 -4.472835 0.532442
17159 H 3.251478 -1.707685 -1.418381
17160 H 4.048366 -3.250507 -1.073161
17161 H 3.110441 -2.455856 0.192979
17162 H 2.164909 -2.849394 -3.440123
17163 H 1.331180 -4.405151 -3.232343
17164 H 3.075496 -4.301592 -2.972953
17165 C 1.521963 1.304696 1.956840
17166 C 1.522798 -1.303754 1.956822
17167 O 1.839758 2.118580 2.722943
17168 O 1.841114 -2.117479 2.722888
17169 H -6.289481 0.000477 1.071177
17170 C -5.565654 -0.000133 0.259632
17171 C -4.197378 -0.000015 0.546248
17172 H -3.881554 0.000714 1.587188
17173 C -3.225546 -0.000776 -0.466510
17174 C -3.696680 -0.001652 -1.794953
17175 H -2.982635 -0.002477 -2.616704
17176 C -5.059338 -0.001866 -2.096009
17177 H -5.386334 -0.002623 -3.133145
17178 C -6.002393 -0.001076 -1.065220
17179 H -7.065034 -0.001199 -1.293949
17180 H -1.326067 -2.152123 4.133851
17181 C -1.333701 -1.209917 3.592730
17182 C -1.337869 -0.001208 4.291718
17183 H -1.340457 -0.001415 5.378540
17184 C -1.333997 1.207760 3.593208
17185 H -1.326606 2.149786 4.134637
17186 C -1.326762 1.202716 2.199327
17187 H -1.335235 2.149935 1.665390
17188 C -1.330661 -0.000690 1.456834
17189 C -1.326467 -1.204421 2.198859
17190 H -1.334677 -2.151370 1.664416
17191 C 2.899343 0.001067 0.434537
17192 O 4.066388 0.001537 0.393653
17193
17194----------------------------
17195CARTESIAN COORDINATES (A.U.)
17196----------------------------
17197 NO LB ZA FRAG MASS X Y Z
17198 0 Mn 25.0000 0 54.940 2.207043 0.000729 1.433026
17199 1 N 7.0000 0 14.007 1.274983 -4.989175 -2.279975
17200 2 N 7.0000 0 14.007 -1.763122 -2.366515 -1.435275
17201 3 C 6.0000 0 12.011 0.765561 -2.731039 -1.089255
17202 4 C 6.0000 0 12.011 -0.940303 -5.987884 -3.295676
17203 5 H 1.0000 0 1.008 -0.976790 -7.758021 -4.299104
17204 6 C 6.0000 0 12.011 -2.828834 -4.344173 -2.757043
17205 7 H 1.0000 0 1.008 -4.817425 -4.426334 -3.189333
17206 8 B 5.0000 0 10.810 -3.098611 -0.000879 -0.261582
17207 9 C 6.0000 0 12.011 3.670518 -6.489400 -2.558359
17208 10 C 6.0000 0 12.011 5.959938 -5.009483 -1.658854
17209 11 C 6.0000 0 12.011 4.023933 -7.118467 -5.374162
17210 12 C 6.0000 0 12.011 3.380975 -8.913898 -0.986975
17211 13 N 7.0000 0 14.007 1.271869 4.990322 -2.279558
17212 14 N 7.0000 0 14.007 -1.764655 2.366015 -1.434453
17213 15 C 6.0000 0 12.011 0.763845 2.731958 -1.088674
17214 16 C 6.0000 0 12.011 -0.944025 5.987636 -3.295283
17215 17 H 1.0000 0 1.008 -0.981555 7.757695 -4.298820
17216 18 C 6.0000 0 12.011 -2.831628 4.342858 -2.756540
17217 19 H 1.0000 0 1.008 -4.820369 4.423737 -3.188617
17218 20 C 6.0000 0 12.011 3.666676 6.491599 -2.558773
17219 21 C 6.0000 0 12.011 5.956733 5.013576 -1.657744
17220 22 C 6.0000 0 12.011 4.020098 7.118511 -5.375071
17221 23 C 6.0000 0 12.011 3.375666 8.917233 -0.989427
17222 24 H 1.0000 0 1.008 5.095172 10.056720 -1.145209
17223 25 H 1.0000 0 1.008 3.071150 8.457312 1.004077
17224 26 H 1.0000 0 1.008 1.782841 10.059275 -1.649615
17225 27 H 1.0000 0 1.008 4.088468 5.383683 -6.500290
17226 28 H 1.0000 0 1.008 5.807418 8.129762 -5.619621
17227 29 H 1.0000 0 1.008 2.511049 8.322979 -6.110385
17228 30 H 1.0000 0 1.008 6.142130 3.230440 -2.677843
17229 31 H 1.0000 0 1.008 5.874714 4.646668 0.366110
17230 32 H 1.0000 0 1.008 7.646537 6.147256 -2.027668
17231 33 H 1.0000 0 1.008 5.100998 -10.052700 -1.142025
17232 34 H 1.0000 0 1.008 1.788584 -10.057215 -1.646001
17233 35 H 1.0000 0 1.008 3.076496 -8.452432 1.006169
17234 36 H 1.0000 0 1.008 6.144403 -3.227057 -2.680351
17235 37 H 1.0000 0 1.008 7.650303 -6.142568 -2.027981
17236 38 H 1.0000 0 1.008 5.877882 -4.640896 0.364678
17237 39 H 1.0000 0 1.008 4.091085 -5.384574 -6.500889
17238 40 H 1.0000 0 1.008 2.515565 -8.324529 -6.108243
17239 41 H 1.0000 0 1.008 5.811845 -8.128830 -5.618067
17240 42 C 6.0000 0 12.011 2.876094 2.465517 3.697892
17241 43 C 6.0000 0 12.011 2.877671 -2.463737 3.697857
17242 44 O 8.0000 0 15.999 3.476638 4.003536 5.145617
17243 45 O 8.0000 0 15.999 3.479202 -4.001456 5.145512
17244 46 H 1.0000 0 1.008 -11.885396 0.000901 2.024232
17245 47 C 6.0000 0 12.011 -10.517563 -0.000252 0.490633
17246 48 C 6.0000 0 12.011 -7.931894 -0.000029 1.032259
17247 49 H 1.0000 0 1.008 -7.335075 0.001349 2.999351
17248 50 C 6.0000 0 12.011 -6.095399 -0.001467 -0.881577
17249 51 C 6.0000 0 12.011 -6.985714 -0.003122 -3.391969
17250 52 H 1.0000 0 1.008 -5.636363 -0.004681 -4.944853
17251 53 C 6.0000 0 12.011 -9.560763 -0.003527 -3.960883
17252 54 H 1.0000 0 1.008 -10.178696 -0.004957 -5.920787
17253 55 C 6.0000 0 12.011 -11.342880 -0.002033 -2.012975
17254 56 H 1.0000 0 1.008 -13.350979 -0.002266 -2.445209
17255 57 H 1.0000 0 1.008 -2.505904 -4.066923 7.811846
17256 58 C 6.0000 0 12.011 -2.520329 -2.286412 6.789276
17257 59 C 6.0000 0 12.011 -2.528205 -0.002283 8.110172
17258 60 H 1.0000 0 1.008 -2.533096 -0.002675 10.163968
17259 61 C 6.0000 0 12.011 -2.520888 2.282335 6.790180
17260 62 H 1.0000 0 1.008 -2.506921 4.062508 7.813331
17261 63 C 6.0000 0 12.011 -2.507217 2.272803 4.156126
17262 64 H 1.0000 0 1.008 -2.523229 4.062789 3.147130
17263 65 C 6.0000 0 12.011 -2.514584 -0.001304 2.753017
17264 66 C 6.0000 0 12.011 -2.506659 -2.276025 4.155241
17265 67 H 1.0000 0 1.008 -2.522174 -4.065501 3.145291
17266 68 C 6.0000 0 12.011 5.478965 0.002017 0.821156
17267 69 O 8.0000 0 15.999 7.684360 0.002904 0.743896
17268
17269--------------------------------
17270INTERNAL COORDINATES (ANGSTROEM)
17271--------------------------------
17272 Mn 0 0 0 0.000000000000 0.00000000 0.00000000
17273 N 1 0 0 3.328110428573 0.00000000 0.00000000
17274 N 2 1 0 2.170397570593 58.72462602 0.00000000
17275 C 3 2 1 1.364297010715 37.88021491 5.71503817
17276 C 2 1 3 1.393712345853 130.78261704 351.62142925
17277 H 5 2 1 1.076922514932 122.34804060 187.39643408
17278 C 5 2 1 1.355195745783 107.20398494 7.38306294
17279 H 7 5 2 1.077771654430 130.50270003 180.66870585
17280 B 3 2 1 1.565981732391 157.99347116 1.19552217
17281 C 2 1 3 1.502971081772 110.60686878 179.97379078
17282 C 10 2 1 1.519089634953 111.69340143 345.57484939
17283 C 10 2 1 1.538202487058 108.16817900 226.17481291
17284 C 10 2 1 1.536553596915 107.69178854 106.33470452
17285 N 1 2 3 3.328094246083 105.00566559 295.96699385
17286 N 9 3 2 1.565975867438 106.18590388 63.15031780
17287 C 15 9 3 1.364291012122 120.16320409 300.06699217
17288 C 14 1 2 1.393708325762 130.78239134 72.40759724
17289 H 17 14 1 1.076924752958 122.34707184 172.61401003
17290 C 17 14 1 1.355208597783 107.20559500 352.62747714
17291 H 19 17 14 1.077798040822 130.50863066 179.32591308
17292 C 14 1 2 1.502983801445 110.61015247 244.08224238
17293 C 21 14 1 1.519095175143 111.69288094 14.37091201
17294 C 21 14 1 1.538209949114 108.16549096 133.76979918
17295 C 21 14 1 1.536549915860 107.69324956 253.60979994
17296 H 24 21 14 1.094693694589 109.64200015 179.80212158
17297 H 24 21 14 1.094555108603 110.48153504 60.25764273
17298 H 24 21 14 1.094411971107 111.46657207 299.55638161
17299 H 23 21 14 1.094824114302 110.49400914 301.95462023
17300 H 23 21 14 1.094379921112 108.97198922 182.84257547
17301 H 23 21 14 1.093318325305 112.44179742 63.50891477
17302 H 22 21 14 1.091510278384 111.19682524 57.44354421
17303 H 22 21 14 1.089300180989 111.62809618 294.68291426
17304 H 22 21 14 1.094452015408 108.26548744 176.15229436
17305 H 13 10 2 1.094692498236 109.64453147 180.19787589
17306 H 13 10 2 1.094411783795 111.46460031 60.44193154
17307 H 13 10 2 1.094550501046 110.47967828 299.74332368
17308 H 11 10 2 1.091507596215 111.20077867 302.55482834
17309 H 11 10 2 1.094446515256 108.26792795 183.84374355
17310 H 11 10 2 1.089291774418 111.62594899 65.31145926
17311 H 12 10 2 1.094822546332 110.49525831 58.04057535
17312 H 12 10 2 1.093316053443 112.44213075 296.48447397
17313 H 12 10 2 1.094380375144 108.97089843 177.15291093
17314 C 1 2 3 1.806380918504 173.53432789 130.62860356
17315 C 1 2 3 1.806409208612 81.25775927 117.61937362
17316 O 43 1 44 1.162030819264 175.38273111 69.68148063
17317 O 44 1 2 1.162038076538 175.38277358 108.84925537
17318 H 9 3 2 4.804525051144 122.46348594 210.92940313
17319 C 47 9 3 1.087442282174 33.68804113 288.72032363
17320 C 48 47 9 1.397973792285 119.89928613 0.00000000
17321 H 49 48 47 1.087796796916 118.70870704 0.00000000
17322 C 49 48 47 1.403615142768 121.98775511 180.00022938
17323 C 51 49 48 1.409513210043 116.65430353 0.00000000
17324 H 52 51 49 1.088639598202 119.48447333 180.01288343
17325 C 52 51 49 1.395517674179 121.98553345 0.00000000
17326 H 54 52 51 1.087464408373 119.95783719 180.00444514
17327 C 48 47 9 1.394982066142 120.02503684 180.00186024
17328 H 56 48 47 1.086978219598 120.39218721 0.00000000
17329 H 46 44 1 3.467427563412 91.43514752 154.74622457
17330 C 58 46 44 1.086564120247 78.17653660 342.33262171
17331 C 59 58 46 1.396273834555 120.09061447 249.21572853
17332 H 60 59 58 1.086824842776 120.02979492 359.57515611
17333 C 60 59 58 1.396257310731 119.94046798 179.35200165
17334 H 62 60 59 1.086560531050 120.09407245 180.64726839
17335 C 62 60 59 1.393909024084 119.81125211 0.03720603
17336 H 64 62 60 1.087375886644 119.19809821 179.30959042
17337 C 64 62 60 1.414035798973 121.88006179 0.35826715
17338 C 59 58 46 1.393900612660 120.09155846 68.60320448
17339 H 67 59 58 1.087386732766 119.20979919 1.29946142
17340 C 1 2 3 1.761441555624 92.14672617 203.17344081
17341 O 69 1 2 1.167760595220 171.41403856 232.54860548
17342
17343---------------------------
17344INTERNAL COORDINATES (A.U.)
17345---------------------------
17346 Mn 0 0 0 0.000000000000 0.00000000 0.00000000
17347 N 1 0 0 6.289217253450 0.00000000 0.00000000
17348 N 2 1 0 4.101457010148 58.72462602 0.00000000
17349 C 3 2 1 2.578147715578 37.88021491 5.71503817
17350 C 2 1 3 2.633734643128 130.78261704 351.62142925
17351 H 5 2 1 2.035088620675 122.34804060 187.39643408
17352 C 5 2 1 2.560948817384 107.20398494 7.38306294
17353 H 7 5 2 2.036693261776 130.50270003 180.66870585
17354 B 3 2 1 2.959276604943 157.99347116 1.19552217
17355 C 2 1 3 2.840203731753 110.60686878 179.97379078
17356 C 10 2 1 2.870663382940 111.69340143 345.57484939
17357 C 10 2 1 2.906781439057 108.16817900 226.17481291
17358 C 10 2 1 2.903665488261 107.69178854 106.33470452
17359 N 1 2 3 6.289186672976 105.00566559 295.96699385
17360 N 9 3 2 2.959265521788 106.18590388 63.15031780
17361 C 15 9 3 2.578136379881 120.16320409 300.06699217
17362 C 14 1 2 2.633727046255 130.78239134 72.40759724
17363 H 17 14 1 2.035092849932 122.34707184 172.61401003
17364 C 17 14 1 2.560973104145 107.20559500 352.62747714
17365 H 19 17 14 2.036743124830 130.50863066 179.32591308
17366 C 14 1 2 2.840227768451 110.61015247 244.08224238
17367 C 21 14 1 2.870673852382 111.69288094 14.37091201
17368 C 21 14 1 2.906795540299 108.16549096 133.76979918
17369 C 21 14 1 2.903658532074 107.69324956 253.60979994
17370 H 24 21 14 2.068671283304 109.64200015 179.80212158
17371 H 24 21 14 2.068409393744 110.48153504 60.25764273
17372 H 24 21 14 2.068138903078 111.46657207 299.55638161
17373 H 23 21 14 2.068917740843 110.49400914 301.95462023
17374 H 23 21 14 2.068078337364 108.97198922 182.84257547
17375 H 23 21 14 2.066072212025 112.44179742 63.50891477
17376 H 22 21 14 2.062655498507 111.19682524 57.44354421
17377 H 22 21 14 2.058479019700 111.62809618 294.68291426
17378 H 22 21 14 2.068214575839 108.26548744 176.15229436
17379 H 13 10 2 2.068669022525 109.64453147 180.19787589
17380 H 13 10 2 2.068138549108 111.46460031 60.44193154
17381 H 13 10 2 2.068400686723 110.47967828 299.74332368
17382 H 11 10 2 2.062650429942 111.20077867 302.55482834
17383 H 11 10 2 2.068204182059 108.26792795 183.84374355
17384 H 11 10 2 2.058463133582 111.62594899 65.31145926
17385 H 12 10 2 2.068914777809 110.49525831 58.04057535
17386 H 12 10 2 2.066067918827 112.44213075 296.48447397
17387 H 12 10 2 2.068079195361 108.97089843 177.15291093
17388 C 1 2 3 3.413565229513 173.53432789 130.62860356
17389 C 1 2 3 3.413618690070 81.25775927 117.61937362
17390 O 43 1 44 2.195920007585 175.38273111 69.68148063
17391 O 44 1 2 2.195933721846 175.38277358 108.84925537
17392 H 9 3 2 9.079236550227 122.46348594 210.92940313
17393 C 47 9 3 2.054968099754 33.68804113 288.72032363
17394 C 48 47 9 2.641787609817 119.89928613 0.00000000
17395 H 49 48 47 2.055638035527 118.70870704 0.00000000
17396 C 49 48 47 2.652448217256 121.98775511 180.00022938
17397 C 51 49 48 2.663593949125 116.65430353 0.00000000
17398 H 52 51 49 2.057230699143 119.48447333 180.01288343
17399 C 52 51 49 2.637146219246 121.98553345 0.00000000
17400 H 54 52 51 2.055009912211 119.95783719 180.00444514
17401 C 48 47 9 2.636134066740 120.02503684 180.00186024
17402 H 56 48 47 2.054091148577 120.39218721 0.00000000
17403 H 46 44 1 6.552488484058 91.43514752 154.74622457
17404 C 58 46 44 2.053308614212 78.17653660 342.33262171
17405 C 59 58 46 2.638575155270 120.09061447 249.21572853
17406 H 60 59 58 2.053801308389 120.02979492 359.57515611
17407 C 60 59 58 2.638543929767 119.94046798 179.35200165
17408 H 62 60 59 2.053301831612 120.09407245 180.64726839
17409 C 62 60 59 2.634106311120 119.81125211 0.03720603
17410 H 64 62 60 2.054842630386 119.19809821 179.30959042
17411 C 64 62 60 2.672140403620 121.88006179 0.35826715
17412 C 59 58 46 2.634090415833 120.09155846 68.60320448
17413 H 67 59 58 2.054863126587 119.20979919 1.29946142
17414 C 1 2 3 3.328642141038 92.14672617 203.17344081
17415 O 69 1 2 2.206747714951 171.41403856 232.54860548
17416
17417
17418
17419 ************************************************************
17420 * Program running with 16 parallel MPI-processes *
17421 * working on a common directory *
17422 ************************************************************
17423 One Electron integrals ... done
17424 Pre-screening matrix ... done
17425
17426
17427 ************************************************************
17428 * Program running with 16 parallel MPI-processes *
17429 * working on a common directory *
17430 ************************************************************
17431
17432Diagonalization of the overlap matrix:
17433Smallest eigenvalue ... 4.365e-06
17434Time for diagonalization ... 0.308 sec
17435Threshold for overlap eigenvalues ... 1.000e-08
17436Number of eigenvalues below threshold ... 0
17437Time for construction of square roots ... 0.285 sec
17438Total time needed ... 0.601 sec
17439
17440-------------------
17441DFT GRID GENERATION
17442-------------------
17443
17444General Integration Accuracy IntAcc ... 5.010
17445Radial Grid Type RadialGrid ... Gauss-Chebyshev
17446Angular Grid (max. acc.) AngularGrid ... Lebedev-434
17447Angular grid pruning method GridPruning ... 3 (G Style)
17448Weight generation scheme WeightScheme... Becke
17449Basis function cutoff BFCut ... 1.0000e-11
17450Integration weight cutoff WCut ... 1.0000e-14
17451Grids for H and He will be reduced by one unit
17452
17453# of grid points (after initial pruning) ... 625848 ( 0.0 sec)
17454# of grid points (after weights+screening) ... 521456 ( 1.6 sec)
17455nearest neighbour list constructed ... 0.0 sec
17456Grid point re-assignment to atoms done ... 0.1 sec
17457Grid point division into batches done ... 3.2 sec
17458Reduced shell lists constructed in 4.7 sec
17459
17460Total number of grid points ... 521456
17461Total number of batches ... 8182
17462Average number of points per batch ... 63
17463Average number of grid points per atom ... 7449
17464Average number of shells per batch ... 273.47 (49.72%)
17465Average number of basis functions per batch ... 682.11 (49.29%)
17466Average number of large shells per batch ... 177.31 (64.84%)
17467Average number of large basis fcns per batch ... 439.36 (64.41%)
17468Maximum spatial batch extension ... 7.29, 16.12, 11.27 au
17469Average spatial batch extension ... 0.06, 0.06, 0.06 au
17470
17471Time for grid setup = 7.006 sec
17472
17473
17474------------------------------------------------------------------------------
17475 CPCM SOLVATION MODEL
17476------------------------------------------------------------------------------
17477CPCM parameters:
17478 Epsilon ... 7.2500
17479 Refrac ... 1.4070
17480 Rsolv ... 1.3000
17481 Surface type ... GEPOL SES
17482 Epsilon function type ... CPCM
17483Solvent: ... THF
17484SMD-CDS solvent descriptors:
17485 Soln ... 1.4050
17486 Soln25 ... 1.4044
17487 Sola ... 0.0000
17488 Solb ... 0.4800
17489 Solg ... 39.4400
17490 Solc ... 0.0000
17491 Solh ... 0.0000
17492Radii:
17493 Radius for Mn used is 3.7228 Bohr (= 1.9700 Ang.)
17494 Radius for N used is 3.5716 Bohr (= 1.8900 Ang.)
17495 Radius for C used is 3.4960 Bohr (= 1.8500 Ang.)
17496 Radius for H used is 2.2677 Bohr (= 1.2000 Ang.)
17497 Radius for B used is 3.6283 Bohr (= 1.9200 Ang.)
17498 Radius for O used is 4.3350 Bohr (= 2.2940 Ang.)
17499Calculating surface ... done! ( 0.5s)
17500GEPOL surface points ... 2432
17501GEPOL Volume ... 4158.7187
17502GEPOL Surface-area ... 1710.3345
17503Calculating surface distance matrix ... done! ( 0.1s)
17504Performing Cholesky decomposition & store ... done! ( 0.3s)
17505Overall time for CPCM initialization ... 0.9s
17506--------------
17507SCF ITERATIONS
17508--------------
17509ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
17510 *** Starting incremental Fock matrix formation ***
17511 0 -2745.9935028931 0.000000000000 0.00032769 0.00000169 0.0005392 0.7000
17512 1 -2745.9935033332 -0.000000440067 0.00022454 0.00000148 0.0003776 0.7000
17513 ***Turning on DIIS***
17514 2 -2745.9935036841 -0.000000350923 0.00073016 0.00000443 0.0002643 0.0000
17515 3 -2745.9935046045 -0.000000920383 0.00050753 0.00000162 0.0000208 0.0000
17516 4 -2745.9935045793 0.000000025168 0.00009029 0.00000051 0.0001002 0.0000
17517 5 -2745.9935045471 0.000000032256 0.00005886 0.00000047 0.0002024 0.0000
17518 6 -2745.9935045893 -0.000000042263 0.00019932 0.00000112 0.0000081 0.0000
17519 7 -2745.9935047312 -0.000000141825 0.00026637 0.00000126 0.0000070 0.0000
17520 8 -2745.9935046880 0.000000043183 0.00023958 0.00000082 0.0000017 0.0000
17521 9 -2745.9935047641 -0.000000076085 0.00028537 0.00000093 0.0000014 0.0000
17522 ***DIIS convergence achieved***
17523
17524 *****************************************************
17525 * SUCCESS *
17526 * SCF CONVERGED AFTER 10 CYCLES *
17527 *****************************************************
17528
17529
17530SMD CDS free energy correction energy : -8.12600 Kcal/mol
17531Total Energy after SMD CDS correction = -2746.006454430 Eh
17532Total Energy : -2746.00645443 Eh -74722.63445 eV
17533 Last Energy change ... -6.2131e-08 Tolerance : 1.0000e-08
17534 Last MAX-Density change ... 1.0780e-04 Tolerance : 1.0000e-07
17535 **** THE GBW FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.gbw) ****
17536 **** DENSITY FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.scfp.tmp) ****
17537 **** ENERGY FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.en.tmp) ****
17538Total SCF time: 0 days 0 hours 2 min 20 sec
17539
17540
17541-------------------------------------------------------------------------------
17542 DFT DISPERSION CORRECTION
17543
17544 DFTD3 V3.1 Rev 1
17545 USING Becke-Johnson damping
17546-------------------------------------------------------------------------------
17547------------------------- ----------------
17548Dispersion correction -0.156669349
17549------------------------- ----------------
17550
17551
17552------------------------- --------------------
17553FINAL SINGLE POINT ENERGY -2746.163123779162
17554------------------------- --------------------
17555
17556
17557
17558 ************************************************************
17559 * Program running with 16 parallel MPI-processes *
17560 * working on a common directory *
17561 ************************************************************
17562------------------------------------------------------------------------------
17563 ORCA SCF GRADIENT CALCULATION
17564------------------------------------------------------------------------------
17565
17566Gradient of the Kohn-Sham DFT energy:
17567Kohn-Sham wavefunction type ... RKS
17568Hartree-Fock exchange scaling ... 0.000
17569Number of operators ... 1
17570Number of atoms ... 70
17571Basis set dimensions ... 1384
17572Integral neglect threshold ... 2.5e-11
17573Integral primitive cutoff ... 2.5e-12
17574
17575Nuclear repulsion gradient ... done
17576One Electron Gradient ... done
17577Pre-screening matrix ... done
17578RI-J gradient ... done
17579Exchange-correlation gradient ... done
17580Dispersion correction ... done
17581
17582------------------
17583CARTESIAN GRADIENT
17584------------------
17585
17586 1 Mn : -0.000116678 -0.000005679 -0.000164871
17587 2 N : -0.000007870 0.000003450 -0.000017233
17588 3 N : -0.000048535 0.000008774 0.000049484
17589 4 C : -0.000020952 -0.000045804 -0.000043319
17590 5 C : -0.000035097 0.000019264 0.000018771
17591 6 H : -0.000002895 0.000006899 0.000007860
17592 7 C : 0.000030436 0.000028369 -0.000011153
17593 8 H : -0.000008868 -0.000005094 -0.000002798
17594 9 B : 0.000040442 0.000001808 -0.000060929
17595 10 C : -0.000008987 0.000014908 0.000002308
17596 11 C : 0.000023429 0.000000367 -0.000021217
17597 12 C : 0.000011791 -0.000018481 -0.000036956
17598 13 C : 0.000005927 -0.000031683 0.000005937
17599 14 N : -0.000013350 -0.000002769 -0.000016637
17600 15 N : -0.000047386 -0.000005477 0.000059124
17601 16 C : -0.000022591 0.000045958 -0.000055829
17602 17 C : -0.000035682 -0.000017443 0.000021546
17603 18 H : -0.000004388 -0.000007505 0.000009254
17604 19 C : 0.000033751 -0.000032822 -0.000013437
17605 20 H : -0.000009411 0.000005449 -0.000005507
17606 21 C : -0.000012778 -0.000011477 0.000002279
17607 22 C : 0.000020900 -0.000000862 -0.000012035
17608 23 C : 0.000013828 0.000019514 -0.000039005
17609 24 C : 0.000007162 0.000029790 0.000004914
17610 25 H : -0.000011201 -0.000006561 -0.000011333
17611 26 H : -0.000006135 -0.000014217 -0.000011228
17612 27 H : -0.000011913 -0.000012114 -0.000016131
17613 28 H : -0.000017186 -0.000007712 0.000004604
17614 29 H : -0.000017312 -0.000002325 -0.000003176
17615 30 H : -0.000012899 -0.000002921 0.000009682
17616 31 H : -0.000023351 0.000004243 -0.000010743
17617 32 H : -0.000023907 0.000002274 -0.000006144
17618 33 H : -0.000024466 0.000005136 -0.000014906
17619 34 H : -0.000011735 0.000007040 -0.000011034
17620 35 H : -0.000010903 0.000011368 -0.000015029
17621 36 H : -0.000007087 0.000014544 -0.000009647
17622 37 H : -0.000023916 -0.000012219 -0.000013339
17623 38 H : -0.000025521 -0.000006424 -0.000014076
17624 39 H : -0.000024516 -0.000004089 -0.000006592
17625 40 H : -0.000017362 0.000007422 0.000005038
17626 41 H : -0.000015644 0.000002766 0.000010847
17627 42 H : -0.000016989 0.000001512 -0.000003118
17628 43 C : 0.000038922 -0.000129855 0.000192227
17629 44 C : 0.000036077 0.000143835 0.000203043
17630 45 O : -0.000024117 0.000154932 -0.000082014
17631 46 O : -0.000023281 -0.000160643 -0.000088911
17632 47 H : 0.000000358 -0.000000245 0.000004836
17633 48 C : -0.000039027 0.000000828 -0.000031940
17634 49 C : 0.000024926 -0.000001797 0.000023439
17635 50 H : -0.000009115 0.000001410 -0.000003417
17636 51 C : -0.000063399 -0.000001557 -0.000043997
17637 52 C : -0.000021012 0.000001458 -0.000003421
17638 53 H : -0.000011257 -0.000001069 0.000004811
17639 54 C : 0.000000390 -0.000000747 0.000041566
17640 55 H : -0.000013959 0.000000514 0.000004065
17641 56 C : 0.000011583 -0.000000761 0.000017755
17642 57 H : -0.000009344 0.000000799 0.000008048
17643 58 H : 0.000001020 0.000001365 -0.000001126
17644 59 C : -0.000000235 0.000016989 -0.000003324
17645 60 C : 0.000002474 -0.000000580 -0.000010705
17646 61 H : -0.000004520 0.000000466 -0.000003606
17647 62 C : 0.000000705 -0.000013462 -0.000001551
17648 63 H : 0.000000201 -0.000000843 -0.000001775
17649 64 C : -0.000011665 -0.000007544 -0.000012419
17650 65 H : -0.000000494 -0.000004021 0.000001187
17651 66 C : -0.000000971 0.000000456 0.000026227
17652 67 C : -0.000012147 0.000001728 -0.000006502
17653 68 H : -0.000002657 0.000007123 -0.000000558
17654 69 C : 0.000011902 0.000002001 -0.000087503
17655 70 O : 0.000038323 0.000001872 0.000020435
17656
17657Difference to translation invariance:
17658 : -0.0005901620 -0.0000001751 -0.0002709043
17659
17660Norm of the cartesian gradient ... 0.0005499335
17661RMS gradient ... 0.0000379490
17662MAX gradient ... 0.0002030435
17663
17664-------
17665TIMINGS
17666-------
17667
17668Total SCF gradient time ... 61.112 sec
17669
17670One electron gradient .... 2.419 sec ( 4.0%)
17671Prescreening matrices .... 0.730 sec ( 1.2%)
17672RI-J Coulomb gradient .... 10.614 sec ( 17.4%)
17673XC gradient .... 26.565 sec ( 43.5%)
17674CPCM gradient .... 20.134 sec ( 32.9%)
17675 A-Matrix (El+Nuc) .... 0.228 sec ( 0.4%)
17676 Potential .... 19.905 sec ( 32.6%)
17677------------------------------------------------------------------------------
17678 ORCA GEOMETRY RELAXATION STEP
17679------------------------------------------------------------------------------
17680
17681Reading the OPT-File .... done
17682Getting information on internals .... done
17683Copying old internal coords+grads .... done
17684Making the new internal coordinates .... (new redundants).... done
17685Validating the new internal coordinates .... (new redundants).... done
17686Calculating the B-matrix .... done
17687Calculating the G,G- and P matrices .... done
17688Transforming gradient to internals .... done
17689Projecting the internal gradient .... done
17690Number of atoms .... 70
17691Number of internal coordinates .... 441
17692Current Energy .... -2746.163123779 Eh
17693Current gradient norm .... 0.000549933 Eh/bohr
17694Maximum allowed component of the step .... 0.300
17695Current trust radius .... 0.300
17696Updating the Hessian (BFGS) .... done
17697Forming the augmented Hessian .... done
17698Diagonalizing the augmented Hessian .... done
17699Last element of RFO vector .... 0.999997878
17700Lowest eigenvalues of augmented Hessian:
17701 -0.000000352 0.004215527 0.008147804 0.008912871 0.009737007
17702Length of the computed step .... 0.002060161
17703The final length of the internal step .... 0.002060161
17704Converting the step to cartesian space:
17705 Initial RMS(Int)= 0.0000981029
17706Transforming coordinates:
17707 Iter 0: RMS(Cart)= 0.0005349740 RMS(Int)= 0.2991974350
17708 Iter 1: RMS(Cart)= 0.0000291103 RMS(Int)= 0.0000119598
17709 Iter 2: RMS(Cart)= 0.0000145541 RMS(Int)= 0.0000059794
17710 Iter 3: RMS(Cart)= 0.0000072765 RMS(Int)= 0.0000029895
17711 Iter 4: RMS(Cart)= 0.0000036380 RMS(Int)= 0.0000014946
17712 Iter 5: RMS(Cart)= 0.0000018189 RMS(Int)= 0.0000007473
17713 Iter 6: RMS(Cart)= 0.0000009094 RMS(Int)= 0.0000003736
17714 Iter 7: RMS(Cart)= 0.0000004546 RMS(Int)= 0.0000001868
17715 Iter 8: RMS(Cart)= 0.0000002273 RMS(Int)= 0.0000000934
17716 Iter 9: RMS(Cart)= 0.0000001136 RMS(Int)= 0.0000000467
17717 Iter 10: RMS(Cart)= 0.0000000568 RMS(Int)= 0.0000000233
17718done
17719Storing new coordinates .... done
17720
17721 .--------------------.
17722 ----------------------|Geometry convergence|-------------------------
17723 Item value Tolerance Converged
17724 ---------------------------------------------------------------------
17725 Energy change -0.0000006431 0.0000010000 YES
17726 RMS gradient 0.0000162768 0.0000300000 YES
17727 MAX gradient 0.0001470078 0.0001000000 NO
17728 RMS step 0.0000981029 0.0006000000 YES
17729 MAX step 0.0007262355 0.0010000000 YES
17730 ........................................................
17731 Max(Bonds) 0.0001 Max(Angles) 0.04
17732 Max(Dihed) 0.03 Max(Improp) 0.00
17733 ---------------------------------------------------------------------
17734
17735The optimization has not yet converged - more geometry cycles are needed
17736
17737
17738 ---------------------------------------------------------------------------
17739 Redundant Internal Coordinates
17740 (Angstroem and degrees)
17741
17742 Definition Value dE/dq Step New-Value
17743 ----------------------------------------------------------------------------
17744 1. B(C 3,Mn 0) 2.1102 0.000027 0.0001 2.1103
17745 2. B(C 3,N 2) 1.3643 0.000009 -0.0000 1.3643
17746 3. B(C 3,N 1) 1.3775 -0.000003 0.0000 1.3776
17747 4. B(C 4,N 1) 1.3937 -0.000018 -0.0000 1.3937
17748 5. B(H 5,C 4) 1.0769 -0.000012 0.0000 1.0769
17749 6. B(C 6,C 4) 1.3552 -0.000024 0.0000 1.3552
17750 7. B(C 6,N 2) 1.3793 -0.000034 -0.0000 1.3793
17751 8. B(H 7,C 6) 1.0778 -0.000001 -0.0000 1.0778
17752 9. B(B 8,N 2) 1.5660 -0.000034 0.0001 1.5661
17753 10. B(C 9,N 1) 1.5030 0.000017 -0.0000 1.5029
17754 11. B(C 10,C 9) 1.5191 -0.000028 0.0001 1.5192
17755 12. B(C 11,C 9) 1.5382 -0.000001 0.0000 1.5382
17756 13. B(C 12,C 9) 1.5366 -0.000005 0.0000 1.5366
17757 14. B(N 14,B 8) 1.5660 -0.000030 0.0001 1.5661
17758 15. B(C 15,Mn 0) 2.1102 0.000015 0.0001 2.1102
17759 16. B(C 15,N 14) 1.3643 0.000000 -0.0000 1.3643
17760 17. B(C 15,N 13) 1.3775 -0.000022 0.0000 1.3776
17761 18. B(C 16,N 13) 1.3937 -0.000019 -0.0000 1.3937
17762 19. B(H 17,C 16) 1.0769 -0.000013 0.0000 1.0769
17763 20. B(C 18,C 16) 1.3552 -0.000018 0.0000 1.3552
17764 21. B(C 18,N 14) 1.3793 -0.000030 -0.0000 1.3793
17765 22. B(H 19,C 18) 1.0778 0.000000 -0.0000 1.0778
17766 23. B(C 20,N 13) 1.5030 0.000012 -0.0000 1.5029
17767 24. B(C 21,C 20) 1.5191 -0.000019 0.0001 1.5192
17768 25. B(C 22,C 20) 1.5382 0.000002 0.0000 1.5382
17769 26. B(C 23,C 20) 1.5365 -0.000007 0.0000 1.5366
17770 27. B(H 24,C 23) 1.0947 -0.000005 -0.0000 1.0947
17771 28. B(H 25,C 23) 1.0946 -0.000001 -0.0000 1.0946
17772 29. B(H 26,C 23) 1.0944 -0.000001 0.0000 1.0944
17773 30. B(H 27,C 22) 1.0948 -0.000000 -0.0000 1.0948
17774 31. B(H 28,C 22) 1.0944 -0.000006 -0.0000 1.0944
17775 32. B(H 29,C 22) 1.0933 -0.000007 0.0000 1.0933
17776 33. B(H 30,C 21) 1.0915 -0.000004 0.0000 1.0915
17777 34. B(H 31,C 21) 1.0893 0.000003 -0.0000 1.0893
17778 35. B(H 32,C 21) 1.0945 -0.000008 -0.0000 1.0945
17779 36. B(H 33,C 12) 1.0947 -0.000006 -0.0000 1.0947
17780 37. B(H 34,C 12) 1.0944 -0.000002 0.0000 1.0944
17781 38. B(H 35,C 12) 1.0946 -0.000000 -0.0000 1.0945
17782 39. B(H 36,C 10) 1.0915 -0.000009 0.0000 1.0915
17783 40. B(H 37,C 10) 1.0944 -0.000009 -0.0000 1.0944
17784 41. B(H 38,C 10) 1.0893 0.000002 -0.0000 1.0893
17785 42. B(H 39,C 11) 1.0948 -0.000000 -0.0000 1.0948
17786 43. B(H 40,C 11) 1.0933 -0.000006 0.0000 1.0933
17787 44. B(H 41,C 11) 1.0944 -0.000005 -0.0000 1.0944
17788 45. B(C 42,Mn 0) 1.8064 0.000106 -0.0001 1.8063
17789 46. B(C 43,Mn 0) 1.8064 0.000102 -0.0001 1.8063
17790 47. B(O 44,C 42) 1.1620 0.000053 -0.0000 1.1620
17791 48. B(O 45,C 43) 1.1620 0.000053 -0.0000 1.1620
17792 49. B(C 47,H 46) 1.0874 -0.000005 -0.0000 1.0874
17793 50. B(C 48,C 47) 1.3980 0.000010 -0.0000 1.3979
17794 51. B(H 49,C 48) 1.0878 -0.000006 -0.0000 1.0878
17795 52. B(C 50,C 48) 1.4036 -0.000007 0.0000 1.4036
17796 53. B(C 50,B 8) 1.6194 0.000031 -0.0001 1.6193
17797 54. B(C 51,C 50) 1.4095 -0.000020 -0.0000 1.4095
17798 55. B(H 52,C 51) 1.0886 -0.000003 -0.0000 1.0886
17799 56. B(C 53,C 51) 1.3955 -0.000020 0.0000 1.3955
17800 57. B(H 54,C 53) 1.0875 0.000001 -0.0000 1.0875
17801 58. B(C 55,C 53) 1.3971 -0.000017 -0.0000 1.3971
17802 59. B(C 55,C 47) 1.3950 -0.000035 0.0000 1.3950
17803 60. B(H 56,C 55) 1.0870 -0.000001 -0.0000 1.0870
17804 61. B(C 58,H 57) 1.0866 -0.000001 -0.0000 1.0866
17805 62. B(C 59,C 58) 1.3963 -0.000015 0.0000 1.3963
17806 63. B(H 60,C 59) 1.0868 -0.000002 -0.0000 1.0868
17807 64. B(C 61,C 59) 1.3963 -0.000015 0.0000 1.3963
17808 65. B(H 62,C 61) 1.0866 -0.000001 -0.0000 1.0866
17809 66. B(C 63,C 61) 1.3939 -0.000005 -0.0000 1.3939
17810 67. B(H 64,C 63) 1.0874 -0.000005 -0.0000 1.0874
17811 68. B(C 65,C 63) 1.4140 -0.000017 0.0000 1.4140
17812 69. B(C 65,B 8) 1.6249 0.000010 0.0000 1.6249
17813 70. B(C 65,Mn 0) 2.5944 -0.000009 0.0000 2.5944
17814 71. B(C 66,C 65) 1.4141 -0.000015 0.0000 1.4141
17815 72. B(C 66,C 58) 1.3939 -0.000006 -0.0000 1.3939
17816 73. B(H 67,C 66) 1.0874 -0.000007 -0.0000 1.0874
17817 74. B(C 68,Mn 0) 1.7614 0.000073 -0.0000 1.7614
17818 75. B(O 69,C 68) 1.1678 0.000045 -0.0000 1.1678
17819 76. A(C 3,Mn 0,C 42) 170.11 -0.000012 0.00 170.12
17820 77. A(C 15,Mn 0,C 65) 79.75 -0.000001 -0.00 79.75
17821 78. A(C 3,Mn 0,C 68) 103.85 -0.000004 0.01 103.85
17822 79. A(C 42,Mn 0,C 43) 92.44 0.000014 -0.01 92.43
17823 80. A(C 43,Mn 0,C 68) 85.94 0.000017 -0.01 85.92
17824 81. A(C 3,Mn 0,C 15) 86.47 0.000006 -0.01 86.46
17825 82. A(C 15,Mn 0,C 42) 89.77 -0.000012 0.01 89.78
17826 83. A(C 42,Mn 0,C 68) 85.93 0.000016 -0.01 85.92
17827 84. A(C 3,Mn 0,C 65) 79.74 0.000001 -0.00 79.74
17828 85. A(C 42,Mn 0,C 65) 90.60 -0.000013 0.01 90.60
17829 86. A(C 3,Mn 0,C 43) 89.78 -0.000012 0.01 89.78
17830 87. A(C 43,Mn 0,C 65) 90.59 -0.000012 0.01 90.59
17831 88. A(C 15,Mn 0,C 43) 170.11 -0.000013 0.00 170.12
17832 89. A(C 15,Mn 0,C 68) 103.84 -0.000004 0.01 103.85
17833 90. A(C 3,N 1,C 4) 109.92 -0.000022 0.00 109.92
17834 91. A(C 3,N 1,C 9) 131.92 0.000029 -0.00 131.92
17835 92. A(C 4,N 1,C 9) 118.12 -0.000008 0.00 118.12
17836 93. A(C 3,N 2,B 8) 120.16 0.000022 -0.00 120.16
17837 94. A(C 6,N 2,B 8) 128.55 -0.000007 0.00 128.55
17838 95. A(C 3,N 2,C 6) 111.21 -0.000014 0.00 111.21
17839 96. A(N 1,C 3,N 2) 104.67 0.000011 -0.00 104.67
17840 97. A(Mn 0,C 3,N 1) 144.37 0.000012 -0.00 144.37
17841 98. A(Mn 0,C 3,N 2) 110.03 -0.000023 0.01 110.04
17842 99. A(N 1,C 4,C 6) 107.20 0.000016 -0.00 107.20
17843 100. A(H 5,C 4,C 6) 130.45 0.000002 -0.00 130.45
17844 101. A(N 1,C 4,H 5) 122.35 -0.000017 0.00 122.35
17845 102. A(N 2,C 6,C 4) 106.99 0.000009 -0.00 106.99
17846 103. A(N 2,C 6,H 7) 122.51 0.000002 -0.00 122.51
17847 104. A(C 4,C 6,H 7) 130.50 -0.000011 0.00 130.51
17848 105. A(C 50,B 8,C 65) 112.65 0.000000 0.00 112.66
17849 106. A(N 14,B 8,C 50) 111.18 0.000002 -0.00 111.18
17850 107. A(N 2,B 8,C 65) 107.66 -0.000005 0.00 107.67
17851 108. A(N 14,B 8,C 65) 107.67 -0.000006 0.00 107.67
17852 109. A(N 2,B 8,N 14) 106.19 0.000008 -0.00 106.18
17853 110. A(N 2,B 8,C 50) 111.19 0.000000 -0.00 111.19
17854 111. A(N 1,C 9,C 10) 111.69 0.000007 -0.00 111.69
17855 112. A(C 11,C 9,C 12) 110.83 0.000001 0.00 110.84
17856 113. A(N 1,C 9,C 12) 107.69 -0.000003 0.00 107.69
17857 114. A(N 1,C 9,C 11) 108.17 0.000003 0.00 108.17
17858 115. A(C 10,C 9,C 12) 109.90 0.000001 -0.00 109.90
17859 116. A(C 10,C 9,C 11) 108.55 -0.000007 0.00 108.55
17860 117. A(H 36,C 10,H 37) 108.18 0.000016 -0.00 108.17
17861 118. A(H 37,C 10,H 38) 107.83 0.000017 -0.00 107.83
17862 119. A(C 9,C 10,H 38) 111.63 -0.000017 0.00 111.63
17863 120. A(C 9,C 10,H 37) 108.27 -0.000015 0.00 108.27
17864 121. A(C 9,C 10,H 36) 111.20 -0.000017 -0.00 111.20
17865 122. A(H 36,C 10,H 38) 109.61 0.000017 -0.00 109.61
17866 123. A(H 39,C 11,H 40) 108.63 0.000016 0.00 108.63
17867 124. A(H 40,C 11,H 41) 107.70 0.000010 0.00 107.70
17868 125. A(H 39,C 11,H 41) 108.49 0.000010 -0.00 108.49
17869 126. A(C 9,C 11,H 41) 108.97 0.000001 -0.00 108.97
17870 127. A(C 9,C 11,H 40) 112.44 -0.000020 0.00 112.44
17871 128. A(C 9,C 11,H 39) 110.50 -0.000016 0.00 110.50
17872 129. A(C 9,C 12,H 33) 109.64 -0.000001 -0.00 109.64
17873 130. A(H 33,C 12,H 35) 108.51 0.000011 0.00 108.51
17874 131. A(H 34,C 12,H 35) 108.49 0.000016 -0.00 108.48
17875 132. A(C 9,C 12,H 35) 110.48 -0.000017 -0.00 110.48
17876 133. A(H 33,C 12,H 34) 108.18 0.000010 0.00 108.18
17877 134. A(C 9,C 12,H 34) 111.46 -0.000017 -0.00 111.46
17878 135. A(C 15,N 13,C 16) 109.92 -0.000019 -0.00 109.92
17879 136. A(C 16,N 13,C 20) 118.12 0.000027 -0.00 118.12
17880 137. A(C 15,N 13,C 20) 131.92 -0.000008 0.00 131.92
17881 138. A(C 15,N 14,C 18) 111.21 -0.000020 0.00 111.21
17882 139. A(B 8,N 14,C 18) 128.54 0.000003 0.00 128.54
17883 140. A(B 8,N 14,C 15) 120.16 0.000017 -0.00 120.16
17884 141. A(N 13,C 15,N 14) 104.67 0.000020 -0.00 104.66
17885 142. A(Mn 0,C 15,N 13) 144.38 -0.000005 -0.00 144.37
17886 143. A(Mn 0,C 15,N 14) 110.03 -0.000015 0.00 110.04
17887 144. A(N 13,C 16,H 17) 122.35 -0.000013 0.00 122.35
17888 145. A(H 17,C 16,C 18) 130.45 0.000003 -0.00 130.45
17889 146. A(N 13,C 16,C 18) 107.21 0.000010 0.00 107.21
17890 147. A(C 16,C 18,H 19) 130.51 -0.000012 0.00 130.51
17891 148. A(N 14,C 18,H 19) 122.51 0.000003 -0.00 122.51
17892 149. A(N 14,C 18,C 16) 106.98 0.000009 -0.00 106.98
17893 150. A(C 22,C 20,C 23) 110.83 -0.000004 0.00 110.84
17894 151. A(C 21,C 20,C 23) 109.90 0.000002 -0.00 109.90
17895 152. A(N 13,C 20,C 23) 107.69 0.000001 0.00 107.69
17896 153. A(C 21,C 20,C 22) 108.55 -0.000002 -0.00 108.55
17897 154. A(N 13,C 20,C 22) 108.17 0.000008 0.00 108.17
17898 155. A(N 13,C 20,C 21) 111.69 -0.000005 -0.00 111.69
17899 156. A(H 31,C 21,H 32) 107.82 0.000017 -0.00 107.82
17900 157. A(H 30,C 21,H 32) 108.18 0.000014 -0.00 108.17
17901 158. A(C 20,C 21,H 32) 108.27 -0.000013 0.00 108.27
17902 159. A(H 30,C 21,H 31) 109.62 0.000013 0.00 109.62
17903 160. A(C 20,C 21,H 31) 111.63 -0.000017 0.00 111.63
17904 161. A(C 20,C 21,H 30) 111.20 -0.000012 -0.00 111.19
17905 162. A(H 28,C 22,H 29) 107.70 0.000009 0.00 107.70
17906 163. A(H 27,C 22,H 29) 108.63 0.000015 0.00 108.63
17907 164. A(C 20,C 22,H 29) 112.44 -0.000017 0.00 112.44
17908 165. A(H 27,C 22,H 28) 108.49 0.000010 -0.00 108.49
17909 166. A(C 20,C 22,H 28) 108.97 -0.000000 -0.00 108.97
17910 167. A(C 20,C 22,H 27) 110.49 -0.000016 0.00 110.49
17911 168. A(H 25,C 23,H 26) 108.49 0.000016 -0.00 108.48
17912 169. A(H 24,C 23,H 26) 108.18 0.000011 0.00 108.18
17913 170. A(C 20,C 23,H 26) 111.47 -0.000019 0.00 111.47
17914 171. A(H 24,C 23,H 25) 108.51 0.000010 0.00 108.51
17915 172. A(C 20,C 23,H 25) 110.48 -0.000017 -0.00 110.48
17916 173. A(C 20,C 23,H 24) 109.64 -0.000000 -0.00 109.64
17917 174. L(Mn 0,C 42,O 44,C 65, 2) 177.98 0.000140 -0.04 177.94
17918 175. L(Mn 0,C 42,O 44,C 65, 1) 184.33 -0.000001 0.00 184.33
17919 176. L(Mn 0,C 43,O 45,C 65, 2) 182.02 -0.000147 0.04 182.06
17920 177. L(Mn 0,C 43,O 45,C 65, 1) 184.33 0.000005 0.00 184.33
17921 178. A(C 48,C 47,C 55) 120.08 -0.000003 0.00 120.08
17922 179. A(H 46,C 47,C 55) 120.03 0.000006 -0.00 120.02
17923 180. A(H 46,C 47,C 48) 119.90 -0.000003 0.00 119.90
17924 181. A(H 49,C 48,C 50) 119.30 0.000006 -0.00 119.30
17925 182. A(C 47,C 48,C 50) 121.99 -0.000008 0.00 121.99
17926 183. A(C 47,C 48,H 49) 118.71 0.000002 -0.00 118.71
17927 184. A(C 48,C 50,C 51) 116.65 0.000009 -0.00 116.65
17928 185. A(B 8,C 50,C 51) 121.22 0.000023 -0.00 121.21
17929 186. A(B 8,C 50,C 48) 122.13 -0.000032 0.01 122.14
17930 187. A(H 52,C 51,C 53) 118.53 0.000010 -0.00 118.53
17931 188. A(C 50,C 51,C 53) 121.99 -0.000013 0.00 121.99
17932 189. A(C 50,C 51,H 52) 119.48 0.000003 0.00 119.49
17933 190. A(H 54,C 53,C 55) 120.05 -0.000008 -0.00 120.05
17934 191. A(C 51,C 53,C 55) 120.00 0.000014 -0.00 119.99
17935 192. A(C 51,C 53,H 54) 119.96 -0.000006 0.00 119.96
17936 193. A(C 53,C 55,H 56) 120.31 0.000000 -0.00 120.31
17937 194. A(C 47,C 55,H 56) 120.39 -0.000002 0.00 120.39
17938 195. A(C 47,C 55,C 53) 119.30 0.000002 0.00 119.30
17939 196. A(H 57,C 58,C 59) 120.09 -0.000002 0.00 120.09
17940 197. A(C 59,C 58,C 66) 119.82 0.000002 -0.00 119.81
17941 198. A(H 57,C 58,C 66) 120.09 -0.000000 -0.00 120.09
17942 199. A(H 60,C 59,C 61) 120.03 0.000001 0.00 120.03
17943 200. A(C 58,C 59,C 61) 119.94 -0.000002 0.00 119.94
17944 201. A(C 58,C 59,H 60) 120.03 0.000001 -0.00 120.03
17945 202. A(H 62,C 61,C 63) 120.09 0.000000 -0.00 120.09
17946 203. A(C 59,C 61,C 63) 119.81 0.000001 -0.00 119.81
17947 204. A(C 59,C 61,H 62) 120.09 -0.000001 0.00 120.10
17948 205. A(H 64,C 63,C 65) 118.91 0.000001 -0.00 118.91
17949 206. A(C 61,C 63,C 65) 121.88 -0.000001 0.00 121.88
17950 207. A(C 61,C 63,H 64) 119.20 -0.000000 -0.00 119.20
17951 208. A(Mn 0,C 65,B 8) 85.35 -0.000000 0.00 85.35
17952 209. A(C 63,C 65,C 66) 116.67 0.000001 -0.00 116.67
17953 210. A(B 8,C 65,C 66) 121.05 0.000000 0.00 121.06
17954 211. A(Mn 0,C 65,C 66) 97.98 -0.000000 -0.00 97.98
17955 212. A(B 8,C 65,C 63) 121.06 -0.000001 0.00 121.06
17956 213. A(Mn 0,C 65,C 63) 97.95 -0.000002 0.00 97.95
17957 214. A(C 65,C 66,H 67) 118.91 -0.000001 -0.00 118.91
17958 215. A(C 58,C 66,H 67) 119.21 0.000004 -0.00 119.21
17959 216. A(C 58,C 66,C 65) 121.88 -0.000002 0.00 121.88
17960 217. A(Mn 0,C 68,O 69) 171.41 -0.000071 0.00 171.42
17961 218. D(Mn 0,C 3,N 2,C 6) -170.71 -0.000004 0.00 -170.71
17962 219. D(N 2,C 3,Mn 0,C 42) 11.17 -0.000004 -0.01 11.16
17963 220. D(N 1,C 3,N 2,B 8) 178.04 0.000004 -0.00 178.04
17964 221. D(N 1,C 3,N 2,C 6) 1.08 -0.000002 -0.00 1.08
17965 222. D(Mn 0,C 3,N 1,C 9) -11.94 -0.000003 0.00 -11.93
17966 223. D(N 2,C 3,N 1,C 9) -178.61 -0.000002 0.00 -178.61
17967 224. D(N 1,C 3,Mn 0,C 68) 33.69 0.000007 -0.01 33.68
17968 225. D(N 2,C 3,Mn 0,C 65) 23.56 0.000004 -0.00 23.56
17969 226. D(N 2,C 3,Mn 0,C 68) -160.04 0.000008 -0.01 -160.05
17970 227. D(Mn 0,C 3,N 1,C 4) 165.74 -0.000006 0.00 165.74
17971 228. D(Mn 0,C 3,N 2,B 8) 6.26 0.000002 -0.00 6.26
17972 229. D(N 1,C 3,Mn 0,C 43) -52.07 -0.000007 0.00 -52.07
17973 230. D(N 2,C 3,Mn 0,C 15) -56.64 0.000006 -0.00 -56.65
17974 231. D(N 2,C 3,Mn 0,C 43) 114.20 -0.000006 0.00 114.20
17975 232. D(N 1,C 3,Mn 0,C 15) 137.08 0.000005 0.00 137.08
17976 233. D(N 1,C 3,Mn 0,C 42) -155.11 -0.000005 -0.01 -155.11
17977 234. D(N 1,C 3,Mn 0,C 65) -142.71 0.000003 0.00 -142.71
17978 235. D(N 2,C 3,N 1,C 4) -0.94 -0.000005 0.01 -0.94
17979 236. D(C 6,C 4,N 1,C 9) 178.51 0.000008 -0.01 178.51
17980 237. D(H 5,C 4,N 1,C 9) -1.47 0.000002 0.01 -1.47
17981 238. D(C 6,C 4,N 1,C 3) 0.48 0.000009 -0.01 0.47
17982 239. D(H 5,C 4,N 1,C 3) -179.51 0.000004 0.00 -179.50
17983 240. D(H 7,C 6,C 4,H 5) 0.65 0.000002 -0.00 0.65
17984 241. D(N 2,C 6,C 4,H 5) -179.82 -0.000004 -0.01 -179.83
17985 242. D(N 2,C 6,C 4,N 1) 0.19 -0.000010 0.01 0.20
17986 243. D(C 4,C 6,N 2,C 3) -0.81 0.000008 -0.01 -0.82
17987 244. D(H 7,C 6,C 4,N 1) -179.33 -0.000005 0.01 -179.32
17988 245. D(H 7,C 6,N 2,C 3) 178.76 0.000003 -0.01 178.75
17989 246. D(H 7,C 6,N 2,B 8) 2.11 -0.000005 -0.01 2.10
17990 247. D(C 4,C 6,N 2,B 8) -177.46 -0.000000 -0.00 -177.46
17991 248. D(N 14,B 8,N 2,C 3) 59.94 -0.000008 0.00 59.95
17992 249. D(C 65,B 8,N 2,C 3) -55.15 -0.000003 0.00 -55.15
17993 250. D(C 65,B 8,N 2,C 6) 121.23 0.000004 -0.00 121.23
17994 251. D(C 50,B 8,N 2,C 6) -2.61 0.000007 -0.01 -2.62
17995 252. D(N 14,B 8,N 2,C 6) -123.67 -0.000001 0.00 -123.67
17996 253. D(C 50,B 8,N 2,C 3) -178.99 -0.000000 -0.00 -179.00
17997 254. D(C 12,C 9,N 1,C 4) -66.50 -0.000003 0.02 -66.48
17998 255. D(C 12,C 9,N 1,C 3) 111.02 -0.000006 0.02 111.04
17999 256. D(C 11,C 9,N 1,C 4) 53.34 -0.000002 0.02 53.36
18000 257. D(C 11,C 9,N 1,C 3) -129.14 -0.000006 0.03 -129.12
18001 258. D(C 10,C 9,N 1,C 4) 172.74 -0.000006 0.02 172.76
18002 259. D(C 10,C 9,N 1,C 3) -9.74 -0.000009 0.03 -9.72
18003 260. D(H 37,C 10,C 9,N 1) -176.16 -0.000001 0.01 -176.15
18004 261. D(H 38,C 10,C 9,C 12) -54.15 -0.000004 0.01 -54.14
18005 262. D(H 37,C 10,C 9,C 11) -56.98 0.000001 0.01 -56.97
18006 263. D(H 37,C 10,C 9,C 12) 64.38 -0.000002 0.01 64.39
18007 264. D(H 38,C 10,C 9,C 11) -175.51 -0.000000 0.01 -175.51
18008 265. D(H 36,C 10,C 9,C 11) 61.73 0.000002 0.01 61.74
18009 266. D(H 36,C 10,C 9,N 1) -57.45 -0.000001 0.01 -57.44
18010 267. D(H 36,C 10,C 9,C 12) -176.91 -0.000002 0.01 -176.90
18011 268. D(H 38,C 10,C 9,N 1) 65.31 -0.000003 0.00 65.32
18012 269. D(H 41,C 11,C 9,C 12) -65.00 0.000001 0.00 -65.00
18013 270. D(H 41,C 11,C 9,N 1) 177.15 0.000003 0.00 177.15
18014 271. D(H 40,C 11,C 9,C 12) 54.33 0.000002 0.00 54.34
18015 272. D(H 40,C 11,C 9,C 10) 175.12 -0.000002 0.00 175.12
18016 273. D(H 40,C 11,C 9,N 1) -63.52 0.000004 0.00 -63.52
18017 274. D(H 39,C 11,C 9,C 10) -63.32 -0.000006 0.01 -63.32
18018 275. D(H 41,C 11,C 9,C 10) 55.79 -0.000002 0.00 55.79
18019 276. D(H 39,C 11,C 9,C 12) 175.89 -0.000002 0.01 175.89
18020 277. D(H 39,C 11,C 9,N 1) 58.04 -0.000001 0.00 58.04
18021 278. D(H 33,C 12,C 9,C 11) 62.06 -0.000003 -0.00 62.06
18022 279. D(H 33,C 12,C 9,C 10) -57.92 0.000005 -0.00 -57.93
18023 280. D(H 33,C 12,C 9,N 1) -179.80 -0.000002 0.00 -179.80
18024 281. D(H 35,C 12,C 9,N 1) -60.26 0.000000 0.00 -60.25
18025 282. D(H 35,C 12,C 9,C 10) 61.62 0.000007 -0.00 61.62
18026 283. D(H 35,C 12,C 9,C 11) -178.39 -0.000002 -0.00 -178.40
18027 284. D(H 34,C 12,C 9,C 11) -57.69 -0.000005 -0.00 -57.70
18028 285. D(H 34,C 12,C 9,C 10) -177.68 0.000003 -0.00 -177.68
18029 286. D(H 34,C 12,C 9,N 1) 60.44 -0.000003 0.00 60.44
18030 287. D(C 18,N 14,B 8,C 65) -121.27 -0.000006 0.00 -121.26
18031 288. D(C 18,N 14,B 8,C 50) 2.57 -0.000008 0.01 2.58
18032 289. D(C 18,N 14,B 8,N 2) 123.64 -0.000001 0.00 123.65
18033 290. D(C 15,N 14,B 8,C 65) 55.16 0.000002 -0.00 55.16
18034 291. D(C 15,N 14,B 8,C 50) 179.00 -0.000000 0.00 179.00
18035 292. D(C 15,N 14,B 8,N 2) -59.93 0.000007 -0.00 -59.94
18036 293. D(N 13,C 15,N 14,C 18) -1.07 0.000007 -0.01 -1.08
18037 294. D(N 13,C 15,N 14,B 8) -178.07 -0.000000 -0.00 -178.07
18038 295. D(Mn 0,C 15,N 14,B 8) -6.27 -0.000002 -0.00 -6.28
18039 296. D(N 14,C 15,N 13,C 20) 178.63 -0.000002 0.00 178.63
18040 297. D(N 14,C 15,N 13,C 16) 0.94 0.000000 0.00 0.94
18041 298. D(Mn 0,C 15,N 13,C 16) -165.76 0.000002 0.00 -165.76
18042 299. D(N 14,C 15,Mn 0,C 68) 160.05 -0.000007 0.01 160.06
18043 300. D(N 14,C 15,Mn 0,C 65) -23.55 -0.000004 0.00 -23.54
18044 301. D(N 14,C 15,Mn 0,C 43) -11.21 0.000004 0.01 -11.20
18045 302. D(N 14,C 15,Mn 0,C 42) -114.20 0.000007 -0.00 -114.20
18046 303. D(Mn 0,C 15,N 13,C 20) 11.94 -0.000000 0.00 11.94
18047 304. D(N 14,C 15,Mn 0,C 3) 56.65 -0.000004 0.00 56.66
18048 305. D(N 13,C 15,Mn 0,C 68) -33.66 -0.000007 0.01 -33.65
18049 306. D(N 13,C 15,Mn 0,C 65) 142.74 -0.000004 0.00 142.75
18050 307. D(Mn 0,C 15,N 14,C 18) 170.73 0.000005 -0.01 170.72
18051 308. D(N 13,C 15,Mn 0,C 43) 155.08 0.000005 0.01 155.09
18052 309. D(N 13,C 15,Mn 0,C 42) 52.09 0.000007 -0.00 52.09
18053 310. D(N 13,C 15,Mn 0,C 3) -137.06 -0.000003 0.00 -137.05
18054 311. D(H 17,C 16,N 13,C 20) 1.45 -0.000000 -0.01 1.44
18055 312. D(C 18,C 16,N 13,C 20) -178.53 -0.000004 0.00 -178.53
18056 313. D(C 18,C 16,N 13,C 15) -0.48 -0.000007 0.01 -0.47
18057 314. D(H 17,C 16,N 13,C 15) 179.51 -0.000003 -0.01 179.50
18058 315. D(H 19,C 18,C 16,H 17) -0.66 -0.000001 -0.00 -0.66
18059 316. D(H 19,C 18,C 16,N 13) 179.33 0.000003 -0.01 179.31
18060 317. D(H 19,C 18,N 14,B 8) -2.07 0.000004 0.01 -2.06
18061 318. D(H 19,C 18,N 14,C 15) -178.76 -0.000005 0.01 -178.74
18062 319. D(N 14,C 18,C 16,N 13) -0.19 0.000011 -0.01 -0.19
18063 320. D(N 14,C 18,C 16,H 17) 179.83 0.000007 0.00 179.83
18064 321. D(C 16,C 18,N 14,C 15) 0.80 -0.000012 0.01 0.81
18065 322. D(C 16,C 18,N 14,B 8) 177.49 -0.000004 0.00 177.49
18066 323. D(C 23,C 20,N 13,C 16) 66.47 -0.000002 0.01 66.48
18067 324. D(C 23,C 20,N 13,C 15) -111.07 0.000002 0.00 -111.07
18068 325. D(C 22,C 20,N 13,C 16) -53.37 -0.000003 0.01 -53.37
18069 326. D(C 22,C 20,N 13,C 15) 129.09 0.000001 0.00 129.09
18070 327. D(C 21,C 20,N 13,C 16) -172.77 -0.000003 0.01 -172.76
18071 328. D(C 21,C 20,N 13,C 15) 9.69 0.000001 0.00 9.69
18072 329. D(H 32,C 21,C 20,C 23) -64.38 0.000001 -0.00 -64.39
18073 330. D(H 32,C 21,C 20,N 13) 176.15 0.000002 -0.00 176.15
18074 331. D(H 31,C 21,C 20,C 23) 54.15 0.000004 -0.00 54.15
18075 332. D(H 31,C 21,C 20,C 22) 175.51 -0.000001 0.00 175.51
18076 333. D(H 31,C 21,C 20,N 13) -65.32 0.000005 0.00 -65.32
18077 334. D(H 30,C 21,C 20,C 23) 176.91 -0.000001 -0.00 176.91
18078 335. D(H 32,C 21,C 20,C 22) 56.98 -0.000003 -0.00 56.98
18079 336. D(H 30,C 21,C 20,C 22) -61.73 -0.000006 0.00 -61.73
18080 337. D(H 30,C 21,C 20,N 13) 57.44 0.000000 0.00 57.44
18081 338. D(H 28,C 22,C 20,C 23) 65.00 -0.000002 -0.00 64.99
18082 339. D(H 28,C 22,C 20,C 21) -55.79 -0.000000 -0.00 -55.80
18083 340. D(H 28,C 22,C 20,N 13) -177.16 0.000002 -0.00 -177.16
18084 341. D(H 27,C 22,C 20,C 23) -175.89 0.000001 -0.01 -175.90
18085 342. D(H 27,C 22,C 20,C 21) 63.32 0.000003 -0.01 63.31
18086 343. D(H 29,C 22,C 20,N 13) 63.51 0.000001 -0.00 63.51
18087 344. D(H 27,C 22,C 20,N 13) -58.05 0.000005 -0.00 -58.05
18088 345. D(H 29,C 22,C 20,C 23) -54.34 -0.000002 -0.00 -54.34
18089 346. D(H 29,C 22,C 20,C 21) -175.13 -0.000001 -0.00 -175.13
18090 347. D(H 26,C 23,C 20,C 22) 57.69 0.000006 0.00 57.69
18091 348. D(H 26,C 23,C 20,C 21) 177.68 0.000002 -0.00 177.68
18092 349. D(H 26,C 23,C 20,N 13) -60.44 -0.000002 -0.00 -60.44
18093 350. D(H 25,C 23,C 20,C 22) 178.39 0.000003 0.00 178.39
18094 351. D(H 25,C 23,C 20,C 21) -61.62 -0.000002 -0.00 -61.62
18095 352. D(H 25,C 23,C 20,N 13) 60.26 -0.000006 -0.00 60.26
18096 353. D(H 24,C 23,C 20,C 22) -62.06 0.000005 0.00 -62.06
18097 354. D(H 24,C 23,C 20,C 21) 57.92 0.000000 -0.00 57.92
18098 355. D(H 24,C 23,C 20,N 13) 179.80 -0.000004 -0.00 179.80
18099 356. D(C 50,C 48,C 47,C 55) 0.00 0.000000 0.00 0.00
18100 357. D(C 50,C 48,C 47,H 46) -180.00 0.000000 0.00 -180.00
18101 358. D(H 49,C 48,C 47,C 55) -180.00 -0.000001 0.00 -180.00
18102 359. D(H 49,C 48,C 47,H 46) -0.00 -0.000001 0.00 0.00
18103 360. D(C 51,C 50,C 48,H 49) -180.00 0.000001 -0.00 -180.00
18104 361. D(B 8,C 50,C 48,H 49) -0.01 0.000000 -0.00 -0.01
18105 362. D(B 8,C 50,C 48,C 47) 179.99 -0.000000 -0.00 179.99
18106 363. D(C 51,C 50,B 8,C 65) -179.95 0.000000 0.01 -179.95
18107 364. D(C 51,C 50,B 8,N 14) 59.09 0.000006 0.00 59.09
18108 365. D(C 51,C 50,B 8,N 2) -58.99 -0.000006 0.01 -58.98
18109 366. D(C 48,C 50,B 8,C 65) 0.06 0.000000 0.01 0.06
18110 367. D(C 51,C 50,C 48,C 47) 0.00 -0.000000 -0.00 0.00
18111 368. D(C 48,C 50,B 8,N 14) -120.90 0.000006 0.00 -120.89
18112 369. D(C 48,C 50,B 8,N 2) 121.01 -0.000006 0.01 121.03
18113 370. D(C 53,C 51,C 50,C 48) -0.01 0.000000 0.00 -0.00
18114 371. D(C 53,C 51,C 50,B 8) -180.00 0.000000 0.00 -179.99
18115 372. D(H 52,C 51,C 50,C 48) -179.99 0.000000 -0.00 -179.99
18116 373. D(H 52,C 51,C 50,B 8) 0.02 0.000001 0.00 0.02
18117 374. D(C 55,C 53,C 51,H 52) 179.99 -0.000000 0.00 179.99
18118 375. D(C 55,C 53,C 51,C 50) 0.01 0.000000 0.00 0.01
18119 376. D(H 54,C 53,C 51,H 52) -0.01 -0.000001 0.00 -0.01
18120 377. D(H 54,C 53,C 51,C 50) -180.00 -0.000000 -0.00 -180.00
18121 378. D(H 56,C 55,C 53,H 54) -0.00 -0.000000 -0.00 -0.00
18122 379. D(H 56,C 55,C 53,C 51) 180.00 -0.000000 -0.00 180.00
18123 380. D(C 47,C 55,C 53,H 54) 180.00 0.000000 0.00 180.00
18124 381. D(C 47,C 55,C 53,C 51) -0.00 -0.000000 -0.00 -0.00
18125 382. D(H 56,C 55,C 47,C 48) 180.00 0.000000 0.00 180.00
18126 383. D(H 56,C 55,C 47,H 46) 0.00 0.000000 -0.00 -0.00
18127 384. D(C 53,C 55,C 47,C 48) -0.00 0.000000 -0.00 -0.00
18128 385. D(C 53,C 55,C 47,H 46) -180.00 -0.000000 -0.00 -180.00
18129 386. D(C 61,C 59,C 58,C 66) -0.04 -0.000001 -0.00 -0.04
18130 387. D(C 61,C 59,C 58,H 57) 179.35 -0.000002 0.00 179.36
18131 388. D(H 60,C 59,C 58,C 66) -179.81 -0.000002 0.00 -179.81
18132 389. D(H 60,C 59,C 58,H 57) -0.42 -0.000002 0.01 -0.42
18133 390. D(C 63,C 61,C 59,H 60) 179.81 0.000002 -0.00 179.81
18134 391. D(C 63,C 61,C 59,C 58) 0.04 0.000001 0.00 0.04
18135 392. D(H 62,C 61,C 59,H 60) 0.42 0.000002 -0.01 0.42
18136 393. D(H 62,C 61,C 59,C 58) -179.35 0.000002 -0.00 -179.36
18137 394. D(C 65,C 63,C 61,H 62) 179.75 -0.000001 0.00 179.75
18138 395. D(C 65,C 63,C 61,C 59) 0.36 -0.000001 -0.00 0.36
18139 396. D(H 64,C 63,C 61,H 62) -1.30 0.000002 0.01 -1.29
18140 397. D(H 64,C 63,C 61,C 59) 179.31 0.000002 0.00 179.31
18141 398. D(C 66,C 65,C 63,C 61) -0.72 0.000000 0.00 -0.71
18142 399. D(B 8,C 65,C 63,H 64) -12.13 -0.000000 -0.01 -12.14
18143 400. D(B 8,C 65,C 63,C 61) 166.82 0.000003 0.00 166.82
18144 401. D(Mn 0,C 65,C 63,C 61) -103.84 0.000001 0.01 -103.83
18145 402. D(C 66,C 65,B 8,C 50) 83.49 0.000000 0.00 83.49
18146 403. D(C 66,C 65,B 8,N 14) -153.57 -0.000001 0.00 -153.56
18147 404. D(C 63,C 65,B 8,C 50) -83.50 -0.000003 0.00 -83.50
18148 405. D(C 63,C 65,B 8,N 14) 39.44 -0.000004 0.01 39.44
18149 406. D(C 63,C 65,B 8,N 2) 153.55 -0.000000 0.00 153.55
18150 407. D(Mn 0,C 65,B 8,C 50) -179.99 -0.000000 0.00 -179.99
18151 408. D(Mn 0,C 65,B 8,N 14) -57.05 -0.000001 0.00 -57.05
18152 409. D(Mn 0,C 65,B 8,N 2) 57.06 0.000003 -0.00 57.06
18153 410. D(C 66,C 65,Mn 0,C 43) -13.04 0.000007 -0.00 -13.05
18154 411. D(C 66,C 65,Mn 0,C 42) -105.49 -0.000007 0.00 -105.49
18155 412. D(C 66,C 65,Mn 0,C 15) 164.85 0.000003 -0.00 164.85
18156 413. D(C 66,C 65,Mn 0,C 3) 76.62 -0.000003 0.00 76.63
18157 414. D(C 63,C 65,Mn 0,C 43) 105.46 0.000008 -0.01 105.46
18158 415. D(C 66,C 65,B 8,N 2) -39.46 0.000003 -0.00 -39.46
18159 416. D(C 63,C 65,Mn 0,C 42) 13.02 -0.000006 0.00 13.02
18160 417. D(C 63,C 65,Mn 0,C 15) -76.64 0.000004 -0.01 -76.64
18161 418. D(C 63,C 65,Mn 0,C 3) -164.87 -0.000002 0.00 -164.87
18162 419. D(Mn 0,C 65,C 63,H 64) 77.21 -0.000002 -0.00 77.21
18163 420. D(B 8,C 65,Mn 0,C 43) -133.79 0.000007 -0.01 -133.79
18164 421. D(B 8,C 65,Mn 0,C 42) 133.77 -0.000007 0.00 133.77
18165 422. D(B 8,C 65,Mn 0,C 15) 44.11 0.000003 -0.00 44.11
18166 423. D(C 66,C 65,C 63,H 64) -179.67 -0.000003 -0.00 -179.68
18167 424. D(B 8,C 65,Mn 0,C 3) -44.12 -0.000003 0.00 -44.12
18168 425. D(H 67,C 66,C 65,C 63) 179.67 0.000002 0.01 179.68
18169 426. D(H 67,C 66,C 65,B 8) 12.13 -0.000000 0.01 12.14
18170 427. D(H 67,C 66,C 65,Mn 0) -77.22 0.000000 0.01 -77.21
18171 428. D(C 58,C 66,C 65,C 63) 0.72 -0.000000 -0.00 0.71
18172 429. D(C 58,C 66,C 65,B 8) -166.82 -0.000003 -0.00 -166.82
18173 430. D(C 58,C 66,C 65,Mn 0) 103.82 -0.000002 -0.00 103.82
18174 431. D(H 67,C 66,C 58,C 59) -179.31 -0.000002 -0.01 -179.32
18175 432. D(H 67,C 66,C 58,H 57) 1.30 -0.000001 -0.01 1.29
18176 433. D(C 65,C 66,C 58,C 59) -0.36 0.000001 0.00 -0.36
18177 434. D(C 65,C 66,C 58,H 57) -179.75 0.000001 -0.00 -179.75
18178 435. D(O 69,C 68,C 65,C 66) -59.04 -0.000002 0.01 -59.03
18179 436. D(O 69,C 68,C 65,C 63) 59.02 -0.000001 0.00 59.02
18180 437. D(O 69,C 68,C 65,B 8) 179.99 -0.000002 0.00 180.00
18181 438. D(O 69,C 68,Mn 0,C 43) -46.38 -0.000005 0.00 -46.37
18182 439. D(O 69,C 68,Mn 0,C 42) 46.37 0.000007 -0.00 46.36
18183 440. D(O 69,C 68,Mn 0,C 15) 135.12 -0.000001 0.00 135.12
18184 441. D(O 69,C 68,Mn 0,C 3) -135.14 0.000003 -0.00 -135.14
18185 ----------------------------------------------------------------------------
18186
18187 *************************************************************
18188 * GEOMETRY OPTIMIZATION CYCLE 14 *
18189 *************************************************************
18190---------------------------------
18191CARTESIAN COORDINATES (ANGSTROEM)
18192---------------------------------
18193 Mn 1.167909 0.000388 0.758415
18194 N 0.674641 -2.640099 -1.206551
18195 N -0.933112 -1.252324 -0.759530
18196 C 0.405014 -1.445148 -0.576420
18197 C -0.497583 -3.168564 -1.744166
18198 H -0.516905 -4.105288 -2.275148
18199 C -1.497025 -2.298844 -1.458989
18200 H -2.549371 -2.342396 -1.687577
18201 B -1.639848 -0.000480 -0.138288
18202 C 1.942310 -3.433918 -1.353782
18203 C 3.153675 -2.650869 -0.877053
18204 C 2.129858 -3.766247 -2.843924
18205 C 1.788886 -4.717218 -0.522727
18206 N 0.672973 2.640692 -1.206387
18207 N -0.933940 1.252067 -0.759051
18208 C 0.404098 1.445638 -0.576106
18209 C -0.499621 3.168475 -1.743855
18210 H -0.519514 4.105166 -2.274884
18211 C -1.498566 2.298207 -1.458563
18212 H -2.551008 2.341109 -1.686943
18213 C 1.940236 3.435056 -1.354332
18214 C 3.152162 2.652836 -0.877674
18215 C 2.127085 3.766765 -2.844703
18216 C 1.786433 4.718673 -0.523836
18217 H 2.696383 5.321594 -0.606412
18218 H 1.625429 4.475298 0.531098
18219 H 0.943532 5.323071 -0.873063
18220 H 2.163235 2.848719 -3.440116
18221 H 3.072883 4.301891 -2.974180
18222 H 1.328495 4.404126 -3.233774
18223 H 3.250117 1.709233 -1.417517
18224 H 3.108934 2.458678 0.193287
18225 H 4.046406 3.252645 -1.073587
18226 H 2.699132 -5.319771 -0.604720
18227 H 0.946353 -5.322144 -0.871932
18228 H 1.627436 -4.473394 0.532028
18229 H 3.251342 -1.707378 -1.417152
18230 H 4.048327 -3.250231 -1.072427
18231 H 3.109956 -2.456302 0.193806
18232 H 2.165658 -2.848490 -3.439798
18233 H 1.331814 -4.404310 -3.232951
18234 H 3.076024 -4.300868 -2.972797
18235 C 1.522135 1.304575 1.956914
18236 C 1.522990 -1.303622 1.956899
18237 O 1.840232 2.117954 2.723415
18238 O 1.841612 -2.116815 2.723391
18239 H -6.289737 0.000874 1.070963
18240 C -5.565783 0.000100 0.259531
18241 C -4.197562 0.000146 0.546277
18242 H -3.881858 0.000943 1.587253
18243 C -3.225590 -0.000765 -0.466393
18244 C -3.696618 -0.001733 -1.794858
18245 H -2.982542 -0.002667 -2.616577
18246 C -5.059259 -0.001890 -2.096087
18247 H -5.386157 -0.002720 -3.133247
18248 C -6.002406 -0.000936 -1.065396
18249 H -7.065016 -0.000995 -1.294249
18250 H -1.325897 -2.152290 4.133895
18251 C -1.333558 -1.210059 3.592835
18252 C -1.337741 -0.001360 4.291869
18253 H -1.340187 -0.001605 5.378688
18254 C -1.333971 1.207645 3.593391
18255 H -1.326654 2.149660 4.134825
18256 C -1.326844 1.202628 2.199512
18257 H -1.335327 2.149859 1.665609
18258 C -1.330703 -0.000746 1.456956
18259 C -1.326428 -1.204488 2.198968
18260 H -1.334479 -2.151428 1.664512
18261 C 2.899369 0.001060 0.434895
18262 O 4.066409 0.001521 0.394150
18263
18264----------------------------
18265CARTESIAN COORDINATES (A.U.)
18266----------------------------
18267 NO LB ZA FRAG MASS X Y Z
18268 0 Mn 25.0000 0 54.940 2.207028 0.000733 1.433197
18269 1 N 7.0000 0 14.007 1.274888 -4.989064 -2.280051
18270 2 N 7.0000 0 14.007 -1.763327 -2.366550 -1.435304
18271 3 C 6.0000 0 12.011 0.765365 -2.730933 -1.089277
18272 4 C 6.0000 0 12.011 -0.940295 -5.987718 -3.295997
18273 5 H 1.0000 0 1.008 -0.976809 -7.757871 -4.299407
18274 6 C 6.0000 0 12.011 -2.828968 -4.344185 -2.757090
18275 7 H 1.0000 0 1.008 -4.817612 -4.426487 -3.189059
18276 8 B 5.0000 0 10.810 -3.098864 -0.000907 -0.261326
18277 9 C 6.0000 0 12.011 3.670434 -6.489164 -2.558278
18278 10 C 6.0000 0 12.011 5.959582 -5.009416 -1.657389
18279 11 C 6.0000 0 12.011 4.024849 -7.117176 -5.374237
18280 12 C 6.0000 0 12.011 3.380504 -8.914251 -0.987812
18281 13 N 7.0000 0 14.007 1.271735 4.990185 -2.279741
18282 14 N 7.0000 0 14.007 -1.764891 2.366064 -1.434399
18283 15 C 6.0000 0 12.011 0.763635 2.731859 -1.088682
18284 16 C 6.0000 0 12.011 -0.944147 5.987550 -3.295409
18285 17 H 1.0000 0 1.008 -0.981739 7.757639 -4.298908
18286 18 C 6.0000 0 12.011 -2.831879 4.342982 -2.756284
18287 19 H 1.0000 0 1.008 -4.820706 4.424055 -3.187860
18288 20 C 6.0000 0 12.011 3.666515 6.491316 -2.559317
18289 21 C 6.0000 0 12.011 5.956723 5.013134 -1.658564
18290 22 C 6.0000 0 12.011 4.019607 7.118153 -5.375710
18291 23 C 6.0000 0 12.011 3.375868 8.917000 -0.989907
18292 24 H 1.0000 0 1.008 5.095426 10.056355 -1.145952
18293 25 H 1.0000 0 1.008 3.071617 8.457088 1.003630
18294 26 H 1.0000 0 1.008 1.783016 10.059147 -1.649851
18295 27 H 1.0000 0 1.008 4.087921 5.383300 -6.500877
18296 28 H 1.0000 0 1.008 5.806908 8.129395 -5.620385
18297 29 H 1.0000 0 1.008 2.510491 8.322593 -6.110948
18298 30 H 1.0000 0 1.008 6.141831 3.229983 -2.678719
18299 31 H 1.0000 0 1.008 5.875034 4.646229 0.365260
18300 32 H 1.0000 0 1.008 7.646599 6.146609 -2.028785
18301 33 H 1.0000 0 1.008 5.100620 -10.052910 -1.142754
18302 34 H 1.0000 0 1.008 1.788348 -10.057394 -1.647713
18303 35 H 1.0000 0 1.008 3.075409 -8.453490 1.005387
18304 36 H 1.0000 0 1.008 6.144146 -3.226477 -2.678030
18305 37 H 1.0000 0 1.008 7.650229 -6.142047 -2.026594
18306 38 H 1.0000 0 1.008 5.876965 -4.641739 0.366240
18307 39 H 1.0000 0 1.008 4.092501 -5.382866 -6.500276
18308 40 H 1.0000 0 1.008 2.516764 -8.322939 -6.109391
18309 41 H 1.0000 0 1.008 5.812844 -8.127463 -5.617772
18310 42 C 6.0000 0 12.011 2.876418 2.465289 3.698031
18311 43 C 6.0000 0 12.011 2.878033 -2.463488 3.698003
18312 44 O 8.0000 0 15.999 3.477534 4.002353 5.146509
18313 45 O 8.0000 0 15.999 3.480143 -4.000200 5.146464
18314 46 H 1.0000 0 1.008 -11.885880 0.001652 2.023826
18315 47 C 6.0000 0 12.011 -10.517806 0.000188 0.490443
18316 48 C 6.0000 0 12.011 -7.932243 0.000276 1.032315
18317 49 H 1.0000 0 1.008 -7.335648 0.001782 2.999473
18318 50 C 6.0000 0 12.011 -6.095482 -0.001446 -0.881355
18319 51 C 6.0000 0 12.011 -6.985597 -0.003275 -3.391790
18320 52 H 1.0000 0 1.008 -5.636188 -0.005040 -4.944613
18321 53 C 6.0000 0 12.011 -9.560614 -0.003571 -3.961030
18322 54 H 1.0000 0 1.008 -10.178362 -0.005140 -5.920978
18323 55 C 6.0000 0 12.011 -11.342904 -0.001769 -2.013306
18324 56 H 1.0000 0 1.008 -13.350945 -0.001881 -2.445776
18325 57 H 1.0000 0 1.008 -2.505583 -4.067238 7.811930
18326 58 C 6.0000 0 12.011 -2.520059 -2.286681 6.789475
18327 59 C 6.0000 0 12.011 -2.527964 -0.002571 8.110458
18328 60 H 1.0000 0 1.008 -2.532587 -0.003034 10.164247
18329 61 C 6.0000 0 12.011 -2.520840 2.282119 6.790525
18330 62 H 1.0000 0 1.008 -2.507012 4.062269 7.813687
18331 63 C 6.0000 0 12.011 -2.507371 2.272637 4.156476
18332 64 H 1.0000 0 1.008 -2.523403 4.062645 3.147546
18333 65 C 6.0000 0 12.011 -2.514665 -0.001410 2.753248
18334 66 C 6.0000 0 12.011 -2.506586 -2.276152 4.155446
18335 67 H 1.0000 0 1.008 -2.521800 -4.065610 3.145471
18336 68 C 6.0000 0 12.011 5.479014 0.002003 0.821832
18337 69 O 8.0000 0 15.999 7.684399 0.002874 0.744835
18338
18339--------------------------------
18340INTERNAL COORDINATES (ANGSTROEM)
18341--------------------------------
18342 Mn 0 0 0 0.000000000000 0.00000000 0.00000000
18343 N 1 0 0 3.328149028617 0.00000000 0.00000000
18344 N 2 1 0 2.170395842306 58.72753492 0.00000000
18345 C 3 2 1 1.364291369509 37.88113052 5.71631966
18346 C 2 1 3 1.393705388941 130.78622312 351.62743083
18347 H 5 2 1 1.076925203456 122.35066509 187.39935417
18348 C 5 2 1 1.355221343587 107.20354128 7.37178549
18349 H 7 5 2 1.077766221089 130.50520333 180.68341235
18350 B 3 2 1 1.566056433321 157.99013683 1.18940295
18351 C 2 1 3 1.502933400444 110.60202033 179.97682228
18352 C 10 2 1 1.519158216289 111.68966679 345.60081481
18353 C 10 2 1 1.538225999084 108.17083097 226.20115082
18354 C 10 2 1 1.536571357006 107.69313663 106.35711872
18355 N 1 2 3 3.328154871993 104.99973570 295.96624416
18356 N 9 3 2 1.566054868211 106.18112801 63.16027798
18357 C 15 9 3 1.364289384510 120.15951121 300.06447617
18358 C 14 1 2 1.393701550331 130.78406716 72.41226696
18359 H 17 14 1 1.076929521639 122.34912897 172.60742088
18360 C 17 14 1 1.355230445452 107.20569216 352.63192068
18361 H 19 17 14 1.077790079475 130.51140253 179.31308678
18362 C 14 1 2 1.502949400782 110.61105339 244.08866994
18363 C 21 14 1 1.519156254680 111.69272857 14.37541182
18364 C 21 14 1 1.538229163944 108.16598557 133.77327147
18365 C 21 14 1 1.536571083809 107.69351731 253.61519851
18366 H 24 21 14 1.094688148762 109.64106065 179.80116181
18367 H 24 21 14 1.094550181739 110.48123337 60.25688056
18368 H 24 21 14 1.094412687086 111.46709216 299.55565940
18369 H 23 21 14 1.094819560601 110.49414978 301.94968950
18370 H 23 21 14 1.094376017813 108.96879681 182.83964802
18371 H 23 21 14 1.093321633185 112.44373683 63.50589415
18372 H 22 21 14 1.091518359657 111.19472848 57.44374849
18373 H 22 21 14 1.089276678671 111.62985811 294.68305172
18374 H 22 21 14 1.094451748298 108.26856584 176.14959137
18375 H 13 10 2 1.094687287055 109.64379645 180.20027747
18376 H 13 10 2 1.094413463649 111.46460096 60.44402236
18377 H 13 10 2 1.094543276157 110.47950129 299.74570329
18378 H 11 10 2 1.091522109372 111.19942427 302.56092484
18379 H 11 10 2 1.094444674319 108.27184289 183.85210988
18380 H 11 10 2 1.089268368802 111.62767517 65.31640193
18381 H 12 10 2 1.094818048510 110.49551392 58.04335161
18382 H 12 10 2 1.093316101056 112.44455641 296.48495691
18383 H 12 10 2 1.094375756568 108.96762493 177.15353741
18384 C 1 2 3 1.806316261966 173.53208862 130.67325404
18385 C 1 2 3 1.806346213000 81.26390624 117.62468818
18386 O 43 1 44 1.162022151512 175.36907708 69.33517946
18387 O 44 1 2 1.162030097509 175.36930663 109.21198338
18388 H 9 3 2 4.804555146226 122.46772575 210.92565649
18389 C 47 9 3 1.087442051645 33.68344664 288.73788136
18390 C 48 47 9 1.397945921339 119.90260459 0.00000000
18391 H 49 48 47 1.087795646811 118.70786841 0.00000000
18392 C 49 48 47 1.403649258611 121.98869611 180.00312811
18393 C 51 49 48 1.409499144160 116.65205124 0.00000000
18394 H 52 51 49 1.088635273734 119.48651833 180.01234637
18395 C 52 51 49 1.395538860036 121.98822635 0.00000000
18396 H 54 52 51 1.087457520981 119.95958422 180.00439293
18397 C 48 47 9 1.395016767988 120.02153771 180.00654990
18398 H 56 48 47 1.086974402246 120.39343690 0.00000000
18399 H 46 44 1 3.467549109262 91.43273368 154.40295642
18400 C 58 46 44 1.086555255169 78.17123379 342.29600830
18401 C 59 58 46 1.396287739192 120.09221857 249.23005515
18402 H 60 59 58 1.086821252354 120.02963550 359.58287677
18403 C 60 59 58 1.396274002186 119.94057245 179.35519122
18404 H 62 60 59 1.086552105893 120.09540349 180.64352287
18405 C 62 60 59 1.393906129424 119.81040826 0.03819994
18406 H 64 62 60 1.087368866526 119.19733938 179.31372486
18407 C 64 62 60 1.414041603851 121.88185650 0.35595925
18408 C 59 58 46 1.393897171723 120.09124196 68.62155824
18409 H 67 59 58 1.087383785192 119.20771694 1.28657906
18410 C 1 2 3 1.761425805619 92.15207653 203.16531998
18411 O 69 1 2 1.167750271316 171.41598983 232.54708959
18412
18413---------------------------
18414INTERNAL COORDINATES (A.U.)
18415---------------------------
18416 Mn 0 0 0 0.000000000000 0.00000000 0.00000000
18417 N 1 0 0 6.289290196961 0.00000000 0.00000000
18418 N 2 1 0 4.101453744159 58.72753492 0.00000000
18419 C 3 2 1 2.578137055245 37.88113052 5.71631966
18420 C 2 1 3 2.633721496469 130.78622312 351.62743083
18421 H 5 2 1 2.035093701250 122.35066509 187.39935417
18422 C 5 2 1 2.560997190224 107.20354128 7.37178549
18423 H 7 5 2 2.036682994250 130.50520333 180.68341235
18424 B 3 2 1 2.959417769242 157.99013683 1.18940295
18425 C 2 1 3 2.840132524362 110.60202033 179.97682228
18426 C 10 2 1 2.870792982883 111.68966679 345.60081481
18427 C 10 2 1 2.906825870347 108.17083097 226.20115082
18428 C 10 2 1 2.903699049968 107.69313663 106.35711872
18429 N 1 2 3 6.289301239343 104.99973570 295.96624416
18430 N 9 3 2 2.959414811612 106.18112801 63.16027798
18431 C 15 9 3 2.578133304140 120.15951121 300.06447617
18432 C 14 1 2 2.633714242548 130.78406716 72.41226696
18433 H 17 14 1 2.035101861432 122.34912897 172.60742088
18434 C 17 14 1 2.561014390256 107.20569216 352.63192068
18435 H 19 17 14 2.036728080065 130.51140253 179.31308678
18436 C 14 1 2 2.840162760620 110.61105339 244.08866994
18437 C 21 14 1 2.870789275978 111.69272857 14.37541182
18438 C 21 14 1 2.906831851066 108.16598557 133.77327147
18439 C 21 14 1 2.903698533702 107.69351731 253.61519851
18440 H 24 21 14 2.068660803209 109.64106065 179.80116181
18441 H 24 21 14 2.068400083321 110.48123337 60.25688056
18442 H 24 21 14 2.068140256081 111.46709216 299.55565940
18443 H 23 21 14 2.068909135595 110.49414978 301.94968950
18444 H 23 21 14 2.068070961198 108.96879681 182.83964802
18445 H 23 21 14 2.066078463012 112.44373683 63.50589415
18446 H 22 21 14 2.062670769899 111.19472848 57.44374849
18447 H 22 21 14 2.058434606755 111.62985811 294.68305172
18448 H 22 21 14 2.068214071074 108.26856584 176.14959137
18449 H 13 10 2 2.068659174818 109.64379645 180.20027747
18450 H 13 10 2 2.068141723573 111.46460096 60.44402236
18451 H 13 10 2 2.068387033662 110.47950129 299.74570329
18452 H 11 10 2 2.062677855833 111.19942427 302.56092484
18453 H 11 10 2 2.068200703191 108.27184289 183.85210988
18454 H 11 10 2 2.058418903380 111.62767517 65.31640193
18455 H 12 10 2 2.068906278158 110.49551392 58.04335161
18456 H 12 10 2 2.066068008803 112.44455641 296.48495691
18457 H 12 10 2 2.068070467516 108.96762493 177.15353741
18458 C 1 2 3 3.413443046364 173.53208862 130.67325404
18459 C 1 2 3 3.413499645617 81.26390624 117.62468818
18460 O 43 1 44 2.195903627908 175.36907708 69.33517946
18461 O 44 1 2 2.195918643665 175.36930663 109.21198338
18462 H 9 3 2 9.079293421689 122.46772575 210.92565649
18463 C 47 9 3 2.054967664118 33.68344664 288.73788136
18464 C 48 47 9 2.641734941363 119.90260459 0.00000000
18465 H 49 48 47 2.055635862145 118.70786841 0.00000000
18466 C 49 48 47 2.652512686857 121.98869611 180.00312811
18467 C 51 49 48 2.663567368459 116.65205124 0.00000000
18468 H 52 51 49 2.057222527083 119.48651833 180.01234637
18469 C 52 51 49 2.637186254713 121.98822635 0.00000000
18470 H 54 52 51 2.054996896927 119.95958422 180.00439293
18471 C 48 47 9 2.636199643726 120.02153771 180.00654990
18472 H 56 48 47 2.054083934828 120.39343690 0.00000000
18473 H 46 44 1 6.552718172427 91.43273368 154.40295642
18474 C 58 46 44 2.053291861642 78.17123379 342.29600830
18475 C 59 58 46 2.638601431226 120.09221857 249.23005515
18476 H 60 59 58 2.053794523474 120.02963550 359.58287677
18477 C 60 59 58 2.638575472046 119.94057245 179.35519122
18478 H 62 60 59 2.053285910373 120.09540349 180.64352287
18479 C 62 60 59 2.634100841006 119.81040826 0.03819994
18480 H 64 62 60 2.054829364286 119.19733938 179.31372486
18481 C 64 62 60 2.672151373249 121.88185650 0.35595925
18482 C 59 58 46 2.634083913405 120.09124196 68.62155824
18483 H 67 59 58 2.054857556480 119.20771694 1.28657906
18484 C 1 2 3 3.328612377841 92.15207653 203.16531998
18485 O 69 1 2 2.206728205599 171.41598983 232.54708959
18486
18487
18488
18489 ************************************************************
18490 * Program running with 16 parallel MPI-processes *
18491 * working on a common directory *
18492 ************************************************************
18493 One Electron integrals ... done
18494 Pre-screening matrix ... done
18495
18496
18497 ************************************************************
18498 * Program running with 16 parallel MPI-processes *
18499 * working on a common directory *
18500 ************************************************************
18501
18502Diagonalization of the overlap matrix:
18503Smallest eigenvalue ... 4.365e-06
18504Time for diagonalization ... 0.309 sec
18505Threshold for overlap eigenvalues ... 1.000e-08
18506Number of eigenvalues below threshold ... 0
18507Time for construction of square roots ... 0.285 sec
18508Total time needed ... 0.603 sec
18509
18510-------------------
18511DFT GRID GENERATION
18512-------------------
18513
18514General Integration Accuracy IntAcc ... 5.010
18515Radial Grid Type RadialGrid ... Gauss-Chebyshev
18516Angular Grid (max. acc.) AngularGrid ... Lebedev-434
18517Angular grid pruning method GridPruning ... 3 (G Style)
18518Weight generation scheme WeightScheme... Becke
18519Basis function cutoff BFCut ... 1.0000e-11
18520Integration weight cutoff WCut ... 1.0000e-14
18521Grids for H and He will be reduced by one unit
18522
18523# of grid points (after initial pruning) ... 625848 ( 0.0 sec)
18524# of grid points (after weights+screening) ... 521452 ( 1.6 sec)
18525nearest neighbour list constructed ... 0.0 sec
18526Grid point re-assignment to atoms done ... 0.1 sec
18527Grid point division into batches done ... 3.2 sec
18528Reduced shell lists constructed in 4.7 sec
18529
18530Total number of grid points ... 521452
18531Total number of batches ... 8183
18532Average number of points per batch ... 63
18533Average number of grid points per atom ... 7449
18534Average number of shells per batch ... 273.45 (49.72%)
18535Average number of basis functions per batch ... 681.94 (49.27%)
18536Average number of large shells per batch ... 177.35 (64.86%)
18537Average number of large basis fcns per batch ... 439.58 (64.46%)
18538Maximum spatial batch extension ... 5.12, 4.63, 7.73 au
18539Average spatial batch extension ... 0.06, 0.06, 0.06 au
18540
18541Time for grid setup = 6.353 sec
18542
18543
18544------------------------------------------------------------------------------
18545 CPCM SOLVATION MODEL
18546------------------------------------------------------------------------------
18547CPCM parameters:
18548 Epsilon ... 7.2500
18549 Refrac ... 1.4070
18550 Rsolv ... 1.3000
18551 Surface type ... GEPOL SES
18552 Epsilon function type ... CPCM
18553Solvent: ... THF
18554SMD-CDS solvent descriptors:
18555 Soln ... 1.4050
18556 Soln25 ... 1.4044
18557 Sola ... 0.0000
18558 Solb ... 0.4800
18559 Solg ... 39.4400
18560 Solc ... 0.0000
18561 Solh ... 0.0000
18562Radii:
18563 Radius for Mn used is 3.7228 Bohr (= 1.9700 Ang.)
18564 Radius for N used is 3.5716 Bohr (= 1.8900 Ang.)
18565 Radius for C used is 3.4960 Bohr (= 1.8500 Ang.)
18566 Radius for H used is 2.2677 Bohr (= 1.2000 Ang.)
18567 Radius for B used is 3.6283 Bohr (= 1.9200 Ang.)
18568 Radius for O used is 4.3350 Bohr (= 2.2940 Ang.)
18569Calculating surface ... done! ( 0.5s)
18570GEPOL surface points ... 2432
18571GEPOL Volume ... 4158.6471
18572GEPOL Surface-area ... 1710.3065
18573Calculating surface distance matrix ... done! ( 0.1s)
18574Performing Cholesky decomposition & store ... done! ( 0.3s)
18575Overall time for CPCM initialization ... 0.9s
18576--------------
18577SCF ITERATIONS
18578--------------
18579ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
18580 *** Starting incremental Fock matrix formation ***
18581 0 -2745.9935038109 0.000000000000 0.00034382 0.00000144 0.0003295 0.7000
18582 1 -2745.9935040173 -0.000000206398 0.00027400 0.00000124 0.0002531 0.7000
18583 ***Turning on DIIS***
18584 2 -2745.9935041371 -0.000000119756 0.00059772 0.00000311 0.0001834 0.0000
18585 3 -2745.9935045533 -0.000000416220 0.00056251 0.00000161 0.0000146 0.0000
18586 4 -2745.9935045042 0.000000049140 0.00008546 0.00000047 0.0000941 0.0000
18587 5 -2745.9935044930 0.000000011167 0.00014380 0.00000067 0.0001150 0.0000
18588 6 -2745.9935044644 0.000000028648 0.00070315 0.00000171 0.0000034 0.0000
18589 7 -2745.9935045722 -0.000000107829 0.00031255 0.00000127 0.0000027 0.0000
18590 ***DIIS convergence achieved***
18591
18592 *****************************************************
18593 * SUCCESS *
18594 * SCF CONVERGED AFTER 8 CYCLES *
18595 *****************************************************
18596
18597
18598SMD CDS free energy correction energy : -8.12800 Kcal/mol
18599Total Energy after SMD CDS correction = -2746.006457243 Eh
18600Total Energy : -2746.00645724 Eh -74722.63453 eV
18601 Last Energy change ... 1.2035e-07 Tolerance : 1.0000e-08
18602 Last MAX-Density change ... 3.0916e-04 Tolerance : 1.0000e-07
18603 **** THE GBW FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.gbw) ****
18604 **** DENSITY FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.scfp.tmp) ****
18605 **** ENERGY FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.en.tmp) ****
18606Total SCF time: 0 days 0 hours 1 min 57 sec
18607
18608
18609-------------------------------------------------------------------------------
18610 DFT DISPERSION CORRECTION
18611
18612 DFTD3 V3.1 Rev 1
18613 USING Becke-Johnson damping
18614-------------------------------------------------------------------------------
18615------------------------- ----------------
18616Dispersion correction -0.156666780
18617------------------------- ----------------
18618
18619
18620------------------------- --------------------
18621FINAL SINGLE POINT ENERGY -2746.163124022937
18622------------------------- --------------------
18623
18624
18625
18626 ************************************************************
18627 * Program running with 16 parallel MPI-processes *
18628 * working on a common directory *
18629 ************************************************************
18630------------------------------------------------------------------------------
18631 ORCA SCF GRADIENT CALCULATION
18632------------------------------------------------------------------------------
18633
18634Gradient of the Kohn-Sham DFT energy:
18635Kohn-Sham wavefunction type ... RKS
18636Hartree-Fock exchange scaling ... 0.000
18637Number of operators ... 1
18638Number of atoms ... 70
18639Basis set dimensions ... 1384
18640Integral neglect threshold ... 2.5e-11
18641Integral primitive cutoff ... 2.5e-12
18642
18643Nuclear repulsion gradient ... done
18644One Electron Gradient ... done
18645Pre-screening matrix ... done
18646RI-J gradient ... done
18647Exchange-correlation gradient ... done
18648Dispersion correction ... done
18649
18650------------------
18651CARTESIAN GRADIENT
18652------------------
18653
18654 1 Mn : -0.000104893 -0.000003447 -0.000098109
18655 2 N : 0.000000896 -0.000014508 -0.000012610
18656 3 N : -0.000048533 -0.000024458 0.000016894
18657 4 C : -0.000028014 -0.000022642 -0.000048936
18658 5 C : -0.000011630 0.000017015 -0.000001007
18659 6 H : -0.000009423 0.000006545 0.000010027
18660 7 C : 0.000012699 0.000039843 0.000000914
18661 8 H : -0.000007145 -0.000003987 0.000006098
18662 9 B : 0.000003071 0.000000758 -0.000043996
18663 10 C : -0.000045856 0.000003087 -0.000003628
18664 11 C : 0.000036278 0.000007112 0.000018603
18665 12 C : 0.000009262 -0.000019994 -0.000053223
18666 13 C : 0.000008622 -0.000038880 0.000018218
18667 14 N : 0.000000938 0.000016434 -0.000015085
18668 15 N : -0.000048546 0.000023176 0.000013214
18669 16 C : -0.000032223 0.000025650 -0.000044786
18670 17 C : -0.000009352 -0.000015456 0.000004315
18671 18 H : -0.000007538 -0.000003979 0.000007667
18672 19 C : 0.000015042 -0.000040402 0.000000331
18673 20 H : -0.000005611 0.000005097 0.000004413
18674 21 C : -0.000042531 -0.000007664 -0.000007856
18675 22 C : 0.000036186 -0.000007276 0.000015404
18676 23 C : 0.000010137 0.000016984 -0.000052030
18677 24 C : 0.000005191 0.000037742 0.000015012
18678 25 H : -0.000013397 -0.000009452 -0.000012158
18679 26 H : -0.000005796 -0.000012363 -0.000014384
18680 27 H : -0.000012144 -0.000010883 -0.000015115
18681 28 H : -0.000015981 -0.000005142 0.000005186
18682 29 H : -0.000018920 -0.000004468 0.000000823
18683 30 H : -0.000015238 -0.000001577 0.000006425
18684 31 H : -0.000020977 0.000006360 -0.000015811
18685 32 H : -0.000018905 0.000002508 -0.000020426
18686 33 H : -0.000020519 -0.000000693 -0.000014448
18687 34 H : -0.000013597 0.000008822 -0.000010968
18688 35 H : -0.000013534 0.000011910 -0.000015722
18689 36 H : -0.000006244 0.000012545 -0.000014630
18690 37 H : -0.000020942 0.000000049 -0.000012026
18691 38 H : -0.000022033 0.000001348 -0.000013261
18692 39 H : -0.000020951 -0.000005838 -0.000021354
18693 40 H : -0.000016052 0.000004466 0.000005031
18694 41 H : -0.000009712 0.000001806 0.000006061
18695 42 H : -0.000019185 0.000004140 0.000001412
18696 43 C : 0.000045967 -0.000093243 0.000157616
18697 44 C : 0.000046760 0.000101144 0.000163182
18698 45 O : -0.000024278 0.000118418 -0.000080586
18699 46 O : -0.000024139 -0.000123628 -0.000087014
18700 47 H : -0.000004134 0.000001520 0.000001178
18701 48 C : -0.000013129 -0.000001160 -0.000002143
18702 49 C : -0.000003854 -0.000001382 0.000026069
18703 50 H : -0.000012552 0.000000964 -0.000004752
18704 51 C : -0.000017982 -0.000000104 -0.000050391
18705 52 C : -0.000011396 0.000002315 0.000016438
18706 53 H : -0.000018710 -0.000001685 0.000003088
18707 54 C : -0.000005570 -0.000002903 0.000023993
18708 55 H : -0.000016017 0.000000508 0.000008423
18709 56 C : 0.000003516 -0.000001180 0.000001482
18710 57 H : -0.000006023 0.000001099 0.000004497
18711 58 H : -0.000003016 0.000004582 -0.000005188
18712 59 C : 0.000006310 -0.000006457 -0.000004049
18713 60 C : -0.000001133 -0.000000964 -0.000001823
18714 61 H : -0.000000988 0.000000082 -0.000006082
18715 62 C : 0.000006580 0.000007600 -0.000002274
18716 63 H : -0.000003789 -0.000004036 -0.000005915
18717 64 C : -0.000020547 -0.000008698 -0.000004970
18718 65 H : 0.000003349 -0.000009193 0.000003941
18719 66 C : 0.000001630 -0.000000878 0.000020108
18720 67 C : -0.000025288 0.000009711 0.000001650
18721 68 H : 0.000005060 0.000008832 0.000002661
18722 69 C : 0.000030965 -0.000003671 -0.000055344
18723 70 O : 0.000018073 0.000002436 0.000009678
18724
18725Difference to translation invariance:
18726 : -0.0005914362 0.0000003186 -0.0002720495
18727
18728Norm of the cartesian gradient ... 0.0004471200
18729RMS gradient ... 0.0000308542
18730MAX gradient ... 0.0001631824
18731
18732-------
18733TIMINGS
18734-------
18735
18736Total SCF gradient time ... 61.199 sec
18737
18738One electron gradient .... 2.412 sec ( 3.9%)
18739Prescreening matrices .... 0.722 sec ( 1.2%)
18740RI-J Coulomb gradient .... 10.662 sec ( 17.4%)
18741XC gradient .... 25.653 sec ( 41.9%)
18742CPCM gradient .... 20.179 sec ( 33.0%)
18743 A-Matrix (El+Nuc) .... 0.228 sec ( 0.4%)
18744 Potential .... 19.950 sec ( 32.6%)
18745------------------------------------------------------------------------------
18746 ORCA GEOMETRY RELAXATION STEP
18747------------------------------------------------------------------------------
18748
18749Reading the OPT-File .... done
18750Getting information on internals .... done
18751Copying old internal coords+grads .... done
18752Making the new internal coordinates .... (new redundants).... done
18753Validating the new internal coordinates .... (new redundants).... done
18754Calculating the B-matrix .... done
18755Calculating the G,G- and P matrices .... done
18756Transforming gradient to internals .... done
18757Projecting the internal gradient .... done
18758Number of atoms .... 70
18759Number of internal coordinates .... 441
18760Current Energy .... -2746.163124023 Eh
18761Current gradient norm .... 0.000447120 Eh/bohr
18762Maximum allowed component of the step .... 0.300
18763Current trust radius .... 0.300
18764Updating the Hessian (BFGS) .... done
18765Forming the augmented Hessian .... done
18766Diagonalizing the augmented Hessian .... done
18767Last element of RFO vector .... 0.999993680
18768Lowest eigenvalues of augmented Hessian:
18769 -0.000000547 0.004221492 0.008339970 0.008915584 0.009699560
18770Length of the computed step .... 0.003555350
18771The final length of the internal step .... 0.003555350
18772Converting the step to cartesian space:
18773 Initial RMS(Int)= 0.0001693024
18774Transforming coordinates:
18775 Iter 0: RMS(Cart)= 0.0009360393 RMS(Int)= 0.0001427902
18776 Iter 1: RMS(Cart)= 0.0000638596 RMS(Int)= 0.0000262446
18777 Iter 2: RMS(Cart)= 0.0000319325 RMS(Int)= 0.0000131205
18778 Iter 3: RMS(Cart)= 0.0000159643 RMS(Int)= 0.0000065594
18779 Iter 4: RMS(Cart)= 0.0000079811 RMS(Int)= 0.0000032792
18780 Iter 5: RMS(Cart)= 0.0000039900 RMS(Int)= 0.0000016394
18781 Iter 6: RMS(Cart)= 0.0000019947 RMS(Int)= 0.0000008196
18782 Iter 7: RMS(Cart)= 0.0000009972 RMS(Int)= 0.0000004097
18783 Iter 8: RMS(Cart)= 0.0000004985 RMS(Int)= 0.0000002048
18784 Iter 9: RMS(Cart)= 0.0000002492 RMS(Int)= 0.0000001024
18785 Iter 10: RMS(Cart)= 0.0000001246 RMS(Int)= 0.0000000512
18786 Iter 11: RMS(Cart)= 0.0000000623 RMS(Int)= 0.0000000256
18787done
18788Storing new coordinates .... done
18789
18790 .--------------------.
18791 ----------------------|Geometry convergence|-------------------------
18792 Item value Tolerance Converged
18793 ---------------------------------------------------------------------
18794 Energy change -0.0000002438 0.0000010000 YES
18795 RMS gradient 0.0000131087 0.0000300000 YES
18796 MAX gradient 0.0001237945 0.0001000000 NO
18797 RMS step 0.0001693024 0.0006000000 YES
18798 MAX step 0.0015949273 0.0010000000 NO
18799 ........................................................
18800 Max(Bonds) 0.0001 Max(Angles) 0.09
18801 Max(Dihed) 0.03 Max(Improp) 0.00
18802 ---------------------------------------------------------------------
18803
18804The optimization has not yet converged - more geometry cycles are needed
18805
18806
18807 ---------------------------------------------------------------------------
18808 Redundant Internal Coordinates
18809 (Angstroem and degrees)
18810
18811 Definition Value dE/dq Step New-Value
18812 ----------------------------------------------------------------------------
18813 1. B(C 3,Mn 0) 2.1103 0.000026 0.0001 2.1104
18814 2. B(C 3,N 2) 1.3643 0.000005 -0.0000 1.3643
18815 3. B(C 3,N 1) 1.3776 -0.000003 0.0000 1.3776
18816 4. B(C 4,N 1) 1.3937 -0.000016 0.0000 1.3937
18817 5. B(H 5,C 4) 1.0769 -0.000012 0.0000 1.0769
18818 6. B(C 6,C 4) 1.3552 0.000000 0.0000 1.3553
18819 7. B(C 6,N 2) 1.3793 -0.000042 0.0000 1.3793
18820 8. B(H 7,C 6) 1.0778 -0.000005 -0.0000 1.0778
18821 9. B(B 8,N 2) 1.5661 -0.000009 0.0001 1.5662
18822 10. B(C 9,N 1) 1.5029 0.000004 -0.0001 1.5029
18823 11. B(C 10,C 9) 1.5192 0.000011 0.0001 1.5192
18824 12. B(C 11,C 9) 1.5382 0.000016 0.0000 1.5382
18825 13. B(C 12,C 9) 1.5366 0.000005 0.0000 1.5366
18826 14. B(N 14,B 8) 1.5661 -0.000007 0.0001 1.5662
18827 15. B(C 15,Mn 0) 2.1102 0.000034 0.0001 2.1103
18828 16. B(C 15,N 14) 1.3643 0.000007 -0.0000 1.3643
18829 17. B(C 15,N 13) 1.3776 0.000006 0.0000 1.3776
18830 18. B(C 16,N 13) 1.3937 -0.000022 0.0000 1.3937
18831 19. B(H 17,C 16) 1.0769 -0.000009 0.0000 1.0769
18832 20. B(C 18,C 16) 1.3552 -0.000003 0.0000 1.3553
18833 21. B(C 18,N 14) 1.3793 -0.000041 0.0000 1.3793
18834 22. B(H 19,C 18) 1.0778 -0.000006 -0.0000 1.0778
18835 23. B(C 20,N 13) 1.5029 0.000003 -0.0001 1.5029
18836 24. B(C 21,C 20) 1.5192 0.000010 0.0001 1.5192
18837 25. B(C 22,C 20) 1.5382 0.000012 0.0000 1.5382
18838 26. B(C 23,C 20) 1.5366 0.000004 0.0000 1.5366
18839 27. B(H 24,C 23) 1.0947 -0.000009 0.0000 1.0947
18840 28. B(H 25,C 23) 1.0946 -0.000005 0.0000 1.0946
18841 29. B(H 26,C 23) 1.0944 -0.000001 0.0000 1.0944
18842 30. B(H 27,C 22) 1.0948 -0.000003 -0.0000 1.0948
18843 31. B(H 28,C 22) 1.0944 -0.000009 0.0000 1.0944
18844 32. B(H 29,C 22) 1.0933 -0.000004 0.0000 1.0933
18845 33. B(H 30,C 21) 1.0915 -0.000003 0.0000 1.0915
18846 34. B(H 31,C 21) 1.0893 -0.000011 -0.0000 1.0893
18847 35. B(H 32,C 21) 1.0945 -0.000009 0.0000 1.0945
18848 36. B(H 33,C 12) 1.0947 -0.000008 0.0000 1.0947
18849 37. B(H 34,C 12) 1.0944 -0.000000 -0.0000 1.0944
18850 38. B(H 35,C 12) 1.0945 -0.000006 0.0000 1.0945
18851 39. B(H 36,C 10) 1.0915 0.000001 0.0000 1.0915
18852 40. B(H 37,C 10) 1.0944 -0.000010 0.0000 1.0945
18853 41. B(H 38,C 10) 1.0893 -0.000013 -0.0000 1.0893
18854 42. B(H 39,C 11) 1.0948 -0.000003 -0.0000 1.0948
18855 43. B(H 40,C 11) 1.0933 -0.000008 0.0000 1.0933
18856 44. B(H 41,C 11) 1.0944 -0.000009 0.0000 1.0944
18857 45. B(C 42,Mn 0) 1.8063 0.000085 -0.0001 1.8062
18858 46. B(C 43,Mn 0) 1.8063 0.000083 -0.0001 1.8062
18859 47. B(O 44,C 42) 1.1620 0.000029 -0.0000 1.1620
18860 48. B(O 45,C 43) 1.1620 0.000028 -0.0000 1.1620
18861 49. B(C 47,H 46) 1.0874 -0.000005 0.0000 1.0874
18862 50. B(C 48,C 47) 1.3979 -0.000002 -0.0000 1.3979
18863 51. B(H 49,C 48) 1.0878 -0.000009 0.0000 1.0878
18864 52. B(C 50,C 48) 1.4036 0.000014 0.0000 1.4037
18865 53. B(C 50,B 8) 1.6193 0.000006 -0.0001 1.6192
18866 54. B(C 51,C 50) 1.4095 -0.000024 -0.0000 1.4095
18867 55. B(H 52,C 51) 1.0886 -0.000006 0.0000 1.0886
18868 56. B(C 53,C 51) 1.3955 -0.000015 0.0000 1.3956
18869 57. B(H 54,C 53) 1.0875 -0.000003 -0.0000 1.0875
18870 58. B(C 55,C 53) 1.3971 -0.000021 0.0000 1.3971
18871 59. B(C 55,C 47) 1.3950 -0.000013 0.0001 1.3951
18872 60. B(H 56,C 55) 1.0870 -0.000003 -0.0000 1.0870
18873 61. B(C 58,H 57) 1.0866 -0.000005 -0.0000 1.0866
18874 62. B(C 59,C 58) 1.3963 -0.000003 0.0000 1.3963
18875 63. B(H 60,C 59) 1.0868 -0.000004 0.0000 1.0868
18876 64. B(C 61,C 59) 1.3963 -0.000001 0.0000 1.3963
18877 65. B(H 62,C 61) 1.0866 -0.000006 -0.0000 1.0865
18878 66. B(C 63,C 61) 1.3939 -0.000006 0.0000 1.3939
18879 67. B(H 64,C 63) 1.0874 -0.000011 0.0000 1.0874
18880 68. B(C 65,C 63) 1.4140 -0.000014 0.0000 1.4141
18881 69. B(C 65,B 8) 1.6249 0.000023 -0.0001 1.6249
18882 70. B(C 65,Mn 0) 2.5944 0.000002 0.0000 2.5944
18883 71. B(C 66,C 65) 1.4141 -0.000012 0.0000 1.4141
18884 72. B(C 66,C 58) 1.3939 -0.000008 0.0000 1.3939
18885 73. B(H 67,C 66) 1.0874 -0.000010 0.0000 1.0874
18886 74. B(C 68,Mn 0) 1.7614 0.000068 -0.0000 1.7614
18887 75. B(O 69,C 68) 1.1678 0.000025 -0.0000 1.1677
18888 76. A(C 3,Mn 0,C 42) 170.12 -0.000005 0.01 170.12
18889 77. A(C 15,Mn 0,C 65) 79.75 -0.000000 -0.00 79.74
18890 78. A(C 3,Mn 0,C 68) 103.85 0.000003 0.02 103.87
18891 79. A(C 42,Mn 0,C 43) 92.43 0.000012 -0.02 92.41
18892 80. A(C 43,Mn 0,C 68) 85.92 0.000001 -0.02 85.90
18893 81. A(C 3,Mn 0,C 15) 86.46 0.000006 -0.01 86.45
18894 82. A(C 15,Mn 0,C 42) 89.78 -0.000009 0.02 89.79
18895 83. A(C 42,Mn 0,C 68) 85.92 0.000001 -0.02 85.90
18896 84. A(C 3,Mn 0,C 65) 79.74 -0.000002 -0.00 79.74
18897 85. A(C 42,Mn 0,C 65) 90.60 -0.000002 0.01 90.61
18898 86. A(C 3,Mn 0,C 43) 89.78 -0.000009 0.02 89.80
18899 87. A(C 43,Mn 0,C 65) 90.59 -0.000002 0.01 90.60
18900 88. A(C 15,Mn 0,C 43) 170.12 -0.000003 0.01 170.12
18901 89. A(C 15,Mn 0,C 68) 103.85 0.000002 0.02 103.87
18902 90. A(C 3,N 1,C 4) 109.92 -0.000020 0.00 109.92
18903 91. A(C 3,N 1,C 9) 131.92 -0.000004 0.00 131.92
18904 92. A(C 4,N 1,C 9) 118.12 0.000024 -0.00 118.12
18905 93. A(C 3,N 2,B 8) 120.16 0.000008 -0.01 120.15
18906 94. A(C 6,N 2,B 8) 128.55 0.000001 0.00 128.55
18907 95. A(C 3,N 2,C 6) 111.21 -0.000009 0.00 111.22
18908 96. A(N 1,C 3,N 2) 104.67 0.000014 -0.00 104.66
18909 97. A(Mn 0,C 3,N 1) 144.37 -0.000006 -0.00 144.36
18910 98. A(Mn 0,C 3,N 2) 110.04 -0.000008 0.01 110.05
18911 99. A(N 1,C 4,C 6) 107.20 0.000009 -0.00 107.20
18912 100. A(H 5,C 4,C 6) 130.45 -0.000001 -0.00 130.44
18913 101. A(N 1,C 4,H 5) 122.35 -0.000008 0.00 122.36
18914 102. A(N 2,C 6,C 4) 106.99 0.000007 -0.00 106.98
18915 103. A(N 2,C 6,H 7) 122.51 -0.000002 -0.00 122.51
18916 104. A(C 4,C 6,H 7) 130.51 -0.000005 0.00 130.51
18917 105. A(C 50,B 8,C 65) 112.66 0.000006 0.01 112.66
18918 106. A(N 14,B 8,C 50) 111.18 -0.000002 -0.01 111.17
18919 107. A(N 2,B 8,C 65) 107.67 -0.000005 0.00 107.67
18920 108. A(N 14,B 8,C 65) 107.67 -0.000005 0.00 107.67
18921 109. A(N 2,B 8,N 14) 106.18 0.000011 -0.01 106.17
18922 110. A(N 2,B 8,C 50) 111.19 -0.000005 0.00 111.19
18923 111. A(N 1,C 9,C 10) 111.69 -0.000008 0.00 111.69
18924 112. A(C 11,C 9,C 12) 110.84 -0.000003 0.00 110.84
18925 113. A(N 1,C 9,C 12) 107.69 0.000001 0.00 107.70
18926 114. A(N 1,C 9,C 11) 108.17 0.000010 -0.00 108.17
18927 115. A(C 10,C 9,C 12) 109.90 0.000001 -0.00 109.90
18928 116. A(C 10,C 9,C 11) 108.55 -0.000001 -0.00 108.55
18929 117. A(H 36,C 10,H 37) 108.17 0.000009 -0.01 108.17
18930 118. A(H 37,C 10,H 38) 107.83 0.000012 -0.00 107.82
18931 119. A(C 9,C 10,H 38) 111.63 -0.000016 0.01 111.63
18932 120. A(C 9,C 10,H 37) 108.27 -0.000004 0.01 108.28
18933 121. A(C 9,C 10,H 36) 111.20 -0.000011 -0.00 111.20
18934 122. A(H 36,C 10,H 38) 109.61 0.000011 -0.00 109.61
18935 123. A(H 39,C 11,H 40) 108.63 0.000012 -0.00 108.63
18936 124. A(H 40,C 11,H 41) 107.70 0.000008 -0.00 107.70
18937 125. A(H 39,C 11,H 41) 108.49 0.000011 -0.00 108.49
18938 126. A(C 9,C 11,H 41) 108.97 -0.000008 -0.00 108.96
18939 127. A(C 9,C 11,H 40) 112.44 -0.000008 0.00 112.45
18940 128. A(C 9,C 11,H 39) 110.50 -0.000014 0.00 110.50
18941 129. A(C 9,C 12,H 33) 109.64 -0.000001 -0.00 109.64
18942 130. A(H 33,C 12,H 35) 108.51 0.000010 -0.00 108.51
18943 131. A(H 34,C 12,H 35) 108.48 0.000016 -0.00 108.48
18944 132. A(C 9,C 12,H 35) 110.48 -0.000016 0.00 110.48
18945 133. A(H 33,C 12,H 34) 108.18 0.000012 -0.00 108.18
18946 134. A(C 9,C 12,H 34) 111.46 -0.000020 0.00 111.47
18947 135. A(C 15,N 13,C 16) 109.92 -0.000020 0.00 109.92
18948 136. A(C 16,N 13,C 20) 118.12 0.000003 0.00 118.12
18949 137. A(C 15,N 13,C 20) 131.92 0.000017 -0.00 131.92
18950 138. A(C 15,N 14,C 18) 111.21 -0.000010 0.00 111.22
18951 139. A(B 8,N 14,C 18) 128.54 0.000000 0.00 128.55
18952 140. A(B 8,N 14,C 15) 120.16 0.000010 -0.01 120.15
18953 141. A(N 13,C 15,N 14) 104.66 0.000011 -0.00 104.66
18954 142. A(Mn 0,C 15,N 13) 144.37 0.000001 -0.01 144.37
18955 143. A(Mn 0,C 15,N 14) 110.04 -0.000011 0.01 110.05
18956 144. A(N 13,C 16,H 17) 122.35 -0.000011 0.01 122.35
18957 145. A(H 17,C 16,C 18) 130.45 -0.000000 -0.00 130.44
18958 146. A(N 13,C 16,C 18) 107.21 0.000011 -0.00 107.20
18959 147. A(C 16,C 18,H 19) 130.51 -0.000007 0.01 130.52
18960 148. A(N 14,C 18,H 19) 122.51 -0.000001 -0.00 122.50
18961 149. A(N 14,C 18,C 16) 106.98 0.000009 -0.00 106.98
18962 150. A(C 22,C 20,C 23) 110.84 -0.000001 0.00 110.84
18963 151. A(C 21,C 20,C 23) 109.90 0.000001 -0.00 109.90
18964 152. A(N 13,C 20,C 23) 107.69 -0.000001 0.00 107.70
18965 153. A(C 21,C 20,C 22) 108.55 -0.000004 0.00 108.55
18966 154. A(N 13,C 20,C 22) 108.17 0.000005 0.00 108.17
18967 155. A(N 13,C 20,C 21) 111.69 0.000000 -0.00 111.69
18968 156. A(H 31,C 21,H 32) 107.82 0.000011 -0.00 107.82
18969 157. A(H 30,C 21,H 32) 108.17 0.000009 -0.01 108.17
18970 158. A(C 20,C 21,H 32) 108.27 -0.000005 0.01 108.27
18971 159. A(H 30,C 21,H 31) 109.62 0.000012 -0.00 109.62
18972 160. A(C 20,C 21,H 31) 111.63 -0.000009 0.00 111.63
18973 161. A(C 20,C 21,H 30) 111.19 -0.000017 0.00 111.20
18974 162. A(H 28,C 22,H 29) 107.70 0.000010 -0.00 107.70
18975 163. A(H 27,C 22,H 29) 108.63 0.000014 -0.00 108.63
18976 164. A(C 20,C 22,H 29) 112.44 -0.000013 0.01 112.45
18977 165. A(H 27,C 22,H 28) 108.49 0.000012 -0.00 108.49
18978 166. A(C 20,C 22,H 28) 108.97 -0.000007 -0.00 108.97
18979 167. A(C 20,C 22,H 27) 110.49 -0.000015 0.00 110.50
18980 168. A(H 25,C 23,H 26) 108.48 0.000015 -0.00 108.48
18981 169. A(H 24,C 23,H 26) 108.18 0.000011 -0.00 108.18
18982 170. A(C 20,C 23,H 26) 111.47 -0.000017 0.00 111.47
18983 171. A(H 24,C 23,H 25) 108.51 0.000011 -0.00 108.51
18984 172. A(C 20,C 23,H 25) 110.48 -0.000015 0.00 110.48
18985 173. A(C 20,C 23,H 24) 109.64 -0.000003 -0.00 109.64
18986 174. L(Mn 0,C 42,O 44,C 65, 2) 177.94 0.000117 -0.09 177.85
18987 175. L(Mn 0,C 42,O 44,C 65, 1) 184.33 0.000001 0.01 184.34
18988 176. L(Mn 0,C 43,O 45,C 65, 2) 182.06 -0.000124 0.09 182.15
18989 177. L(Mn 0,C 43,O 45,C 65, 1) 184.33 0.000006 0.00 184.34
18990 178. A(C 48,C 47,C 55) 120.08 -0.000003 0.00 120.08
18991 179. A(H 46,C 47,C 55) 120.02 0.000000 -0.01 120.02
18992 180. A(H 46,C 47,C 48) 119.90 0.000003 0.01 119.91
18993 181. A(H 49,C 48,C 50) 119.30 0.000008 -0.00 119.30
18994 182. A(C 47,C 48,C 50) 121.99 -0.000007 0.00 121.99
18995 183. A(C 47,C 48,H 49) 118.71 -0.000001 -0.00 118.71
18996 184. A(C 48,C 50,C 51) 116.65 0.000001 -0.00 116.65
18997 185. A(B 8,C 50,C 51) 121.21 0.000012 -0.01 121.21
18998 186. A(B 8,C 50,C 48) 122.14 -0.000013 0.01 122.14
18999 187. A(H 52,C 51,C 53) 118.53 -0.000003 -0.01 118.52
19000 188. A(C 50,C 51,C 53) 121.99 -0.000002 0.00 121.99
19001 189. A(C 50,C 51,H 52) 119.49 0.000005 0.00 119.49
19002 190. A(H 54,C 53,C 55) 120.05 -0.000009 0.00 120.05
19003 191. A(C 51,C 53,C 55) 119.99 0.000008 -0.00 119.99
19004 192. A(C 51,C 53,H 54) 119.96 0.000000 0.00 119.96
19005 193. A(C 53,C 55,H 56) 120.31 -0.000004 -0.00 120.31
19006 194. A(C 47,C 55,H 56) 120.39 0.000002 0.00 120.39
19007 195. A(C 47,C 55,C 53) 119.30 0.000002 -0.00 119.30
19008 196. A(H 57,C 58,C 59) 120.09 0.000002 0.00 120.09
19009 197. A(C 59,C 58,C 66) 119.81 -0.000003 -0.00 119.81
19010 198. A(H 57,C 58,C 66) 120.09 0.000001 -0.00 120.09
19011 199. A(H 60,C 59,C 61) 120.03 0.000001 -0.00 120.03
19012 200. A(C 58,C 59,C 61) 119.94 -0.000002 0.00 119.94
19013 201. A(C 58,C 59,H 60) 120.03 0.000001 -0.00 120.03
19014 202. A(H 62,C 61,C 63) 120.09 0.000000 -0.00 120.09
19015 203. A(C 59,C 61,C 63) 119.81 -0.000003 -0.00 119.81
19016 204. A(C 59,C 61,H 62) 120.10 0.000003 0.00 120.10
19017 205. A(H 64,C 63,C 65) 118.91 -0.000001 -0.00 118.91
19018 206. A(C 61,C 63,C 65) 121.88 0.000004 0.00 121.88
19019 207. A(C 61,C 63,H 64) 119.20 -0.000003 -0.00 119.20
19020 208. A(Mn 0,C 65,B 8) 85.35 0.000000 0.01 85.36
19021 209. A(C 63,C 65,C 66) 116.67 -0.000002 -0.00 116.67
19022 210. A(B 8,C 65,C 66) 121.06 0.000001 0.00 121.06
19023 211. A(Mn 0,C 65,C 66) 97.98 -0.000001 -0.00 97.97
19024 212. A(B 8,C 65,C 63) 121.06 0.000001 0.00 121.06
19025 213. A(Mn 0,C 65,C 63) 97.95 -0.000000 0.00 97.95
19026 214. A(C 65,C 66,H 67) 118.91 -0.000003 0.00 118.91
19027 215. A(C 58,C 66,H 67) 119.21 -0.000002 -0.00 119.20
19028 216. A(C 58,C 66,C 65) 121.88 0.000006 0.00 121.88
19029 217. A(Mn 0,C 68,O 69) 171.42 -0.000046 0.00 171.42
19030 218. D(Mn 0,C 3,N 2,C 6) -170.71 -0.000004 0.01 -170.70
19031 219. D(N 2,C 3,Mn 0,C 42) 11.16 -0.000007 0.00 11.16
19032 220. D(N 1,C 3,N 2,B 8) 178.04 -0.000002 0.01 178.05
19033 221. D(N 1,C 3,N 2,C 6) 1.08 -0.000006 0.01 1.09
19034 222. D(Mn 0,C 3,N 1,C 9) -11.93 0.000007 -0.02 -11.95
19035 223. D(N 2,C 3,N 1,C 9) -178.61 0.000008 -0.02 -178.63
19036 224. D(N 1,C 3,Mn 0,C 68) 33.68 0.000003 -0.03 33.65
19037 225. D(N 2,C 3,Mn 0,C 65) 23.56 0.000006 -0.01 23.56
19038 226. D(N 2,C 3,Mn 0,C 68) -160.05 0.000003 -0.02 -160.07
19039 227. D(Mn 0,C 3,N 1,C 4) 165.74 0.000003 0.00 165.74
19040 228. D(Mn 0,C 3,N 2,B 8) 6.26 -0.000000 0.00 6.26
19041 229. D(N 1,C 3,Mn 0,C 43) -52.07 0.000005 -0.01 -52.08
19042 230. D(N 2,C 3,Mn 0,C 15) -56.65 0.000007 -0.01 -56.65
19043 231. D(N 2,C 3,Mn 0,C 43) 114.20 0.000005 -0.00 114.20
19044 232. D(N 1,C 3,Mn 0,C 15) 137.08 0.000006 -0.01 137.07
19045 233. D(N 1,C 3,Mn 0,C 42) -155.11 -0.000007 -0.00 -155.12
19046 234. D(N 1,C 3,Mn 0,C 65) -142.71 0.000005 -0.01 -142.72
19047 235. D(N 2,C 3,N 1,C 4) -0.94 0.000005 -0.01 -0.94
19048 236. D(C 6,C 4,N 1,C 9) 178.51 -0.000005 0.01 178.52
19049 237. D(H 5,C 4,N 1,C 9) -1.47 -0.000000 0.02 -1.45
19050 238. D(C 6,C 4,N 1,C 3) 0.47 -0.000002 -0.00 0.46
19051 239. D(H 5,C 4,N 1,C 3) -179.50 0.000003 -0.00 -179.50
19052 240. D(H 7,C 6,C 4,H 5) 0.65 -0.000001 0.00 0.66
19053 241. D(N 2,C 6,C 4,H 5) -179.83 -0.000008 0.01 -179.82
19054 242. D(N 2,C 6,C 4,N 1) 0.20 -0.000002 0.01 0.21
19055 243. D(C 4,C 6,N 2,C 3) -0.82 0.000005 -0.02 -0.83
19056 244. D(H 7,C 6,C 4,N 1) -179.32 0.000005 0.01 -179.31
19057 245. D(H 7,C 6,N 2,C 3) 178.75 -0.000001 -0.01 178.73
19058 246. D(H 7,C 6,N 2,B 8) 2.10 -0.000005 -0.00 2.10
19059 247. D(C 4,C 6,N 2,B 8) -177.46 0.000001 -0.01 -177.47
19060 248. D(N 14,B 8,N 2,C 3) 59.95 -0.000003 0.00 59.95
19061 249. D(C 65,B 8,N 2,C 3) -55.15 0.000000 0.00 -55.14
19062 250. D(C 65,B 8,N 2,C 6) 121.23 0.000004 -0.00 121.23
19063 251. D(C 50,B 8,N 2,C 6) -2.62 0.000003 -0.02 -2.63
19064 252. D(N 14,B 8,N 2,C 6) -123.67 0.000001 -0.00 -123.68
19065 253. D(C 50,B 8,N 2,C 3) -179.00 -0.000001 -0.01 -179.00
19066 254. D(C 12,C 9,N 1,C 4) -66.48 0.000004 -0.01 -66.49
19067 255. D(C 12,C 9,N 1,C 3) 111.04 -0.000000 0.01 111.05
19068 256. D(C 11,C 9,N 1,C 4) 53.36 0.000007 -0.01 53.35
19069 257. D(C 11,C 9,N 1,C 3) -129.12 0.000002 0.01 -129.11
19070 258. D(C 10,C 9,N 1,C 4) 172.76 0.000008 -0.01 172.75
19071 259. D(C 10,C 9,N 1,C 3) -9.72 0.000003 0.01 -9.71
19072 260. D(H 37,C 10,C 9,N 1) -176.15 -0.000003 0.01 -176.13
19073 261. D(H 38,C 10,C 9,C 12) -54.14 -0.000002 0.01 -54.14
19074 262. D(H 37,C 10,C 9,C 11) -56.97 0.000005 0.01 -56.96
19075 263. D(H 37,C 10,C 9,C 12) 64.39 0.000001 0.01 64.40
19076 264. D(H 38,C 10,C 9,C 11) -175.51 0.000002 0.01 -175.50
19077 265. D(H 36,C 10,C 9,C 11) 61.74 0.000007 0.00 61.74
19078 266. D(H 36,C 10,C 9,N 1) -57.44 -0.000001 0.01 -57.43
19079 267. D(H 36,C 10,C 9,C 12) -176.90 0.000003 0.01 -176.89
19080 268. D(H 38,C 10,C 9,N 1) 65.32 -0.000006 0.01 65.33
19081 269. D(H 41,C 11,C 9,C 12) -65.00 0.000002 0.01 -64.98
19082 270. D(H 41,C 11,C 9,N 1) 177.15 -0.000004 0.01 177.16
19083 271. D(H 40,C 11,C 9,C 12) 54.34 0.000002 0.01 54.35
19084 272. D(H 40,C 11,C 9,C 10) 175.12 -0.000000 0.01 175.14
19085 273. D(H 40,C 11,C 9,N 1) -63.52 -0.000004 0.01 -63.50
19086 274. D(H 39,C 11,C 9,C 10) -63.32 -0.000000 0.01 -63.30
19087 275. D(H 41,C 11,C 9,C 10) 55.79 0.000000 0.01 55.80
19088 276. D(H 39,C 11,C 9,C 12) 175.89 0.000002 0.01 175.91
19089 277. D(H 39,C 11,C 9,N 1) 58.04 -0.000004 0.01 58.06
19090 278. D(H 33,C 12,C 9,C 11) 62.06 -0.000005 0.00 62.06
19091 279. D(H 33,C 12,C 9,C 10) -57.93 -0.000002 0.00 -57.93
19092 280. D(H 33,C 12,C 9,N 1) -179.80 0.000006 -0.00 -179.80
19093 281. D(H 35,C 12,C 9,N 1) -60.25 0.000008 -0.00 -60.26
19094 282. D(H 35,C 12,C 9,C 10) 61.62 -0.000000 -0.00 61.62
19095 283. D(H 35,C 12,C 9,C 11) -178.40 -0.000003 0.00 -178.40
19096 284. D(H 34,C 12,C 9,C 11) -57.70 -0.000007 0.00 -57.70
19097 285. D(H 34,C 12,C 9,C 10) -177.68 -0.000004 0.00 -177.68
19098 286. D(H 34,C 12,C 9,N 1) 60.44 0.000005 0.00 60.44
19099 287. D(C 18,N 14,B 8,C 65) -121.26 -0.000002 -0.00 -121.27
19100 288. D(C 18,N 14,B 8,C 50) 2.58 0.000000 0.00 2.59
19101 289. D(C 18,N 14,B 8,N 2) 123.65 0.000000 -0.00 123.64
19102 290. D(C 15,N 14,B 8,C 65) 55.16 0.000002 -0.01 55.14
19103 291. D(C 15,N 14,B 8,C 50) 179.00 0.000004 -0.00 179.00
19104 292. D(C 15,N 14,B 8,N 2) -59.94 0.000004 -0.01 -59.95
19105 293. D(N 13,C 15,N 14,C 18) -1.08 0.000002 -0.00 -1.08
19106 294. D(N 13,C 15,N 14,B 8) -178.07 -0.000002 0.00 -178.07
19107 295. D(Mn 0,C 15,N 14,B 8) -6.28 -0.000001 0.00 -6.27
19108 296. D(N 14,C 15,N 13,C 20) 178.63 -0.000001 0.00 178.64
19109 297. D(N 14,C 15,N 13,C 16) 0.94 0.000001 -0.01 0.93
19110 298. D(Mn 0,C 15,N 13,C 16) -165.76 0.000001 -0.01 -165.77
19111 299. D(N 14,C 15,Mn 0,C 68) 160.06 -0.000003 0.02 160.08
19112 300. D(N 14,C 15,Mn 0,C 65) -23.54 -0.000004 0.00 -23.54
19113 301. D(N 14,C 15,Mn 0,C 43) -11.20 0.000008 -0.02 -11.23
19114 302. D(N 14,C 15,Mn 0,C 42) -114.20 -0.000004 -0.00 -114.20
19115 303. D(Mn 0,C 15,N 13,C 20) 11.94 -0.000000 0.00 11.94
19116 304. D(N 14,C 15,Mn 0,C 3) 56.66 -0.000007 0.00 56.66
19117 305. D(N 13,C 15,Mn 0,C 68) -33.65 -0.000001 0.02 -33.63
19118 306. D(N 13,C 15,Mn 0,C 65) 142.75 -0.000003 0.00 142.75
19119 307. D(Mn 0,C 15,N 14,C 18) 170.72 0.000002 -0.00 170.72
19120 308. D(N 13,C 15,Mn 0,C 43) 155.09 0.000009 -0.02 155.07
19121 309. D(N 13,C 15,Mn 0,C 42) 52.09 -0.000002 -0.00 52.09
19122 310. D(N 13,C 15,Mn 0,C 3) -137.05 -0.000006 0.00 -137.05
19123 311. D(H 17,C 16,N 13,C 20) 1.44 -0.000003 -0.01 1.44
19124 312. D(C 18,C 16,N 13,C 20) -178.53 -0.000003 0.01 -178.52
19125 313. D(C 18,C 16,N 13,C 15) -0.47 -0.000004 0.02 -0.46
19126 314. D(H 17,C 16,N 13,C 15) 179.50 -0.000004 0.00 179.50
19127 315. D(H 19,C 18,C 16,H 17) -0.66 -0.000001 0.00 -0.66
19128 316. D(H 19,C 18,C 16,N 13) 179.31 -0.000001 -0.01 179.30
19129 317. D(H 19,C 18,N 14,B 8) -2.06 0.000006 0.00 -2.06
19130 318. D(H 19,C 18,N 14,C 15) -178.74 0.000001 0.01 -178.73
19131 319. D(N 14,C 18,C 16,N 13) -0.19 0.000005 -0.02 -0.21
19132 320. D(N 14,C 18,C 16,H 17) 179.83 0.000005 -0.00 179.83
19133 321. D(C 16,C 18,N 14,C 15) 0.81 -0.000004 0.01 0.83
19134 322. D(C 16,C 18,N 14,B 8) 177.49 -0.000000 0.00 177.50
19135 323. D(C 23,C 20,N 13,C 16) 66.48 0.000001 -0.01 66.47
19136 324. D(C 23,C 20,N 13,C 15) -111.07 0.000003 -0.02 -111.09
19137 325. D(C 22,C 20,N 13,C 16) -53.37 -0.000000 -0.01 -53.38
19138 326. D(C 22,C 20,N 13,C 15) 129.09 0.000002 -0.03 129.07
19139 327. D(C 21,C 20,N 13,C 16) -172.76 0.000001 -0.01 -172.78
19140 328. D(C 21,C 20,N 13,C 15) 9.69 0.000004 -0.02 9.67
19141 329. D(H 32,C 21,C 20,C 23) -64.39 -0.000001 -0.01 -64.40
19142 330. D(H 32,C 21,C 20,N 13) 176.15 -0.000000 -0.01 176.14
19143 331. D(H 31,C 21,C 20,C 23) 54.15 0.000004 -0.01 54.14
19144 332. D(H 31,C 21,C 20,C 22) 175.51 0.000001 -0.01 175.50
19145 333. D(H 31,C 21,C 20,N 13) -65.32 0.000005 -0.01 -65.33
19146 334. D(H 30,C 21,C 20,C 23) 176.91 0.000001 -0.01 176.90
19147 335. D(H 32,C 21,C 20,C 22) 56.98 -0.000004 -0.01 56.97
19148 336. D(H 30,C 21,C 20,C 22) -61.73 -0.000002 -0.01 -61.73
19149 337. D(H 30,C 21,C 20,N 13) 57.44 0.000002 -0.01 57.43
19150 338. D(H 28,C 22,C 20,C 23) 64.99 -0.000001 -0.01 64.98
19151 339. D(H 28,C 22,C 20,C 21) -55.80 0.000001 -0.01 -55.81
19152 340. D(H 28,C 22,C 20,N 13) -177.16 0.000000 -0.00 -177.16
19153 341. D(H 27,C 22,C 20,C 23) -175.90 0.000000 -0.01 -175.91
19154 342. D(H 27,C 22,C 20,C 21) 63.31 0.000002 -0.01 63.30
19155 343. D(H 29,C 22,C 20,N 13) 63.51 -0.000000 -0.00 63.50
19156 344. D(H 27,C 22,C 20,N 13) -58.05 0.000001 -0.01 -58.06
19157 345. D(H 29,C 22,C 20,C 23) -54.34 -0.000001 -0.01 -54.35
19158 346. D(H 29,C 22,C 20,C 21) -175.13 0.000000 -0.01 -175.14
19159 347. D(H 26,C 23,C 20,C 22) 57.69 0.000005 -0.00 57.69
19160 348. D(H 26,C 23,C 20,C 21) 177.68 -0.000000 0.00 177.68
19161 349. D(H 26,C 23,C 20,N 13) -60.44 0.000000 -0.00 -60.45
19162 350. D(H 25,C 23,C 20,C 22) 178.39 0.000002 -0.00 178.39
19163 351. D(H 25,C 23,C 20,C 21) -61.62 -0.000003 0.00 -61.62
19164 352. D(H 25,C 23,C 20,N 13) 60.26 -0.000003 -0.00 60.25
19165 353. D(H 24,C 23,C 20,C 22) -62.06 0.000004 -0.00 -62.06
19166 354. D(H 24,C 23,C 20,C 21) 57.92 -0.000001 0.00 57.92
19167 355. D(H 24,C 23,C 20,N 13) 179.80 -0.000001 -0.00 179.80
19168 356. D(C 50,C 48,C 47,C 55) 0.00 0.000001 -0.00 0.00
19169 357. D(C 50,C 48,C 47,H 46) -180.00 0.000001 -0.00 -180.00
19170 358. D(H 49,C 48,C 47,C 55) -180.00 -0.000000 -0.00 -180.00
19171 359. D(H 49,C 48,C 47,H 46) 0.00 0.000000 0.00 0.00
19172 360. D(C 51,C 50,C 48,H 49) -180.00 0.000000 0.00 -180.00
19173 361. D(B 8,C 50,C 48,H 49) -0.01 0.000001 -0.01 -0.02
19174 362. D(B 8,C 50,C 48,C 47) 179.99 0.000000 -0.01 179.98
19175 363. D(C 51,C 50,B 8,C 65) -179.95 0.000002 -0.02 -179.97
19176 364. D(C 51,C 50,B 8,N 14) 59.09 0.000006 -0.03 59.07
19177 365. D(C 51,C 50,B 8,N 2) -58.98 -0.000003 -0.01 -59.00
19178 366. D(C 48,C 50,B 8,C 65) 0.06 0.000001 -0.01 0.05
19179 367. D(C 51,C 50,C 48,C 47) 0.00 -0.000000 0.00 0.00
19180 368. D(C 48,C 50,B 8,N 14) -120.89 0.000005 -0.02 -120.91
19181 369. D(C 48,C 50,B 8,N 2) 121.03 -0.000004 -0.00 121.03
19182 370. D(C 53,C 51,C 50,C 48) -0.00 -0.000000 -0.00 -0.01
19183 371. D(C 53,C 51,C 50,B 8) -180.00 -0.000001 0.01 -179.98
19184 372. D(H 52,C 51,C 50,C 48) -179.99 0.000001 -0.01 -180.00
19185 373. D(H 52,C 51,C 50,B 8) 0.02 0.000000 0.00 0.03
19186 374. D(C 55,C 53,C 51,H 52) 179.99 -0.000000 0.01 179.99
19187 375. D(C 55,C 53,C 51,C 50) 0.01 0.000001 -0.00 0.00
19188 376. D(H 54,C 53,C 51,H 52) -0.01 -0.000001 0.01 -0.01
19189 377. D(H 54,C 53,C 51,C 50) -180.00 0.000000 -0.00 -180.00
19190 378. D(H 56,C 55,C 53,H 54) -0.00 -0.000000 0.00 -0.00
19191 379. D(H 56,C 55,C 53,C 51) 180.00 -0.000001 0.00 180.00
19192 380. D(C 47,C 55,C 53,H 54) 180.00 0.000000 0.00 180.00
19193 381. D(C 47,C 55,C 53,C 51) -0.00 -0.000001 0.00 -0.00
19194 382. D(H 56,C 55,C 47,C 48) 180.00 0.000000 0.00 180.00
19195 383. D(H 56,C 55,C 47,H 46) -0.00 -0.000000 -0.00 -0.00
19196 384. D(C 53,C 55,C 47,C 48) -0.00 -0.000000 -0.00 -0.00
19197 385. D(C 53,C 55,C 47,H 46) 180.00 -0.000001 -0.00 180.00
19198 386. D(C 61,C 59,C 58,C 66) -0.04 -0.000002 0.00 -0.04
19199 387. D(C 61,C 59,C 58,H 57) 179.36 -0.000001 0.01 179.36
19200 388. D(H 60,C 59,C 58,C 66) -179.81 -0.000001 0.01 -179.80
19201 389. D(H 60,C 59,C 58,H 57) -0.42 -0.000000 0.01 -0.41
19202 390. D(C 63,C 61,C 59,H 60) 179.81 0.000001 -0.01 179.80
19203 391. D(C 63,C 61,C 59,C 58) 0.04 0.000001 -0.00 0.04
19204 392. D(H 62,C 61,C 59,H 60) 0.42 -0.000000 -0.01 0.41
19205 393. D(H 62,C 61,C 59,C 58) -179.36 0.000000 -0.01 -179.36
19206 394. D(C 65,C 63,C 61,H 62) 179.75 -0.000000 0.00 179.75
19207 395. D(C 65,C 63,C 61,C 59) 0.36 -0.000001 -0.00 0.36
19208 396. D(H 64,C 63,C 61,H 62) -1.29 0.000004 0.00 -1.29
19209 397. D(H 64,C 63,C 61,C 59) 179.31 0.000004 -0.00 179.31
19210 398. D(C 66,C 65,C 63,C 61) -0.71 0.000001 0.00 -0.71
19211 399. D(B 8,C 65,C 63,H 64) -12.14 -0.000002 -0.00 -12.14
19212 400. D(B 8,C 65,C 63,C 61) 166.82 0.000002 -0.00 166.82
19213 401. D(Mn 0,C 65,C 63,C 61) -103.83 0.000003 0.01 -103.83
19214 402. D(C 66,C 65,B 8,C 50) 83.49 -0.000001 0.01 83.50
19215 403. D(C 66,C 65,B 8,N 14) -153.56 -0.000003 0.01 -153.56
19216 404. D(C 63,C 65,B 8,C 50) -83.50 -0.000002 0.01 -83.49
19217 405. D(C 63,C 65,B 8,N 14) 39.44 -0.000004 0.01 39.45
19218 406. D(C 63,C 65,B 8,N 2) 153.55 0.000004 0.00 153.55
19219 407. D(Mn 0,C 65,B 8,C 50) -179.99 -0.000002 0.01 -179.98
19220 408. D(Mn 0,C 65,B 8,N 14) -57.05 -0.000004 0.01 -57.04
19221 409. D(Mn 0,C 65,B 8,N 2) 57.06 0.000004 -0.00 57.05
19222 410. D(C 66,C 65,Mn 0,C 43) -13.05 0.000007 -0.01 -13.06
19223 411. D(C 66,C 65,Mn 0,C 42) -105.49 -0.000005 0.01 -105.47
19224 412. D(C 66,C 65,Mn 0,C 15) 164.85 0.000004 -0.00 164.85
19225 413. D(C 66,C 65,Mn 0,C 3) 76.63 -0.000002 0.01 76.64
19226 414. D(C 63,C 65,Mn 0,C 43) 105.46 0.000005 -0.01 105.45
19227 415. D(C 66,C 65,B 8,N 2) -39.46 0.000004 -0.00 -39.46
19228 416. D(C 63,C 65,Mn 0,C 42) 13.02 -0.000007 0.01 13.03
19229 417. D(C 63,C 65,Mn 0,C 15) -76.64 0.000002 -0.01 -76.65
19230 418. D(C 63,C 65,Mn 0,C 3) -164.87 -0.000004 0.01 -164.86
19231 419. D(Mn 0,C 65,C 63,H 64) 77.21 -0.000002 0.01 77.21
19232 420. D(B 8,C 65,Mn 0,C 43) -133.79 0.000006 -0.01 -133.80
19233 421. D(B 8,C 65,Mn 0,C 42) 133.77 -0.000006 0.01 133.78
19234 422. D(B 8,C 65,Mn 0,C 15) 44.11 0.000003 -0.01 44.10
19235 423. D(C 66,C 65,C 63,H 64) -179.68 -0.000003 0.00 -179.67
19236 424. D(B 8,C 65,Mn 0,C 3) -44.12 -0.000003 0.01 -44.11
19237 425. D(H 67,C 66,C 65,C 63) 179.68 0.000004 0.00 179.68
19238 426. D(H 67,C 66,C 65,B 8) 12.14 0.000003 0.00 12.15
19239 427. D(H 67,C 66,C 65,Mn 0) -77.21 0.000003 -0.00 -77.21
19240 428. D(C 58,C 66,C 65,C 63) 0.71 -0.000002 0.00 0.72
19241 429. D(C 58,C 66,C 65,B 8) -166.82 -0.000003 0.00 -166.82
19242 430. D(C 58,C 66,C 65,Mn 0) 103.82 -0.000003 -0.00 103.82
19243 431. D(H 67,C 66,C 58,C 59) -179.32 -0.000004 -0.00 -179.32
19244 432. D(H 67,C 66,C 58,H 57) 1.29 -0.000005 -0.01 1.28
19245 433. D(C 65,C 66,C 58,C 59) -0.36 0.000002 -0.00 -0.36
19246 434. D(C 65,C 66,C 58,H 57) -179.75 0.000001 -0.01 -179.76
19247 435. D(O 69,C 68,C 65,C 66) -59.03 0.000002 -0.00 -59.03
19248 436. D(O 69,C 68,C 65,C 63) 59.02 -0.000001 -0.01 59.01
19249 437. D(O 69,C 68,C 65,B 8) 180.00 0.000000 -0.01 179.99
19250 438. D(O 69,C 68,Mn 0,C 43) -46.37 -0.000006 0.01 -46.36
19251 439. D(O 69,C 68,Mn 0,C 42) 46.36 0.000006 -0.01 46.36
19252 440. D(O 69,C 68,Mn 0,C 15) 135.12 -0.000004 0.00 135.13
19253 441. D(O 69,C 68,Mn 0,C 3) -135.14 0.000003 -0.00 -135.14
19254 ----------------------------------------------------------------------------
19255
19256 *************************************************************
19257 * GEOMETRY OPTIMIZATION CYCLE 15 *
19258 *************************************************************
19259---------------------------------
19260CARTESIAN COORDINATES (ANGSTROEM)
19261---------------------------------
19262 Mn 1.167796 0.000337 0.758765
19263 N 0.674618 -2.640093 -1.206479
19264 N -0.933296 -1.252579 -0.759340
19265 C 0.404845 -1.445209 -0.576206
19266 C -0.497538 -3.168733 -1.744081
19267 H -0.516800 -4.105420 -2.275167
19268 C -1.497151 -2.299234 -1.458662
19269 H -2.549534 -2.342939 -1.687033
19270 B -1.640109 -0.000656 -0.137997
19271 C 1.942418 -3.433502 -1.354206
19272 C 3.153758 -2.650157 -0.877692
19273 C 2.129584 -3.765454 -2.844482
19274 C 1.789646 -4.717016 -0.523330
19275 N 0.672837 2.640340 -1.206473
19276 N -0.934139 1.251863 -0.759077
19277 C 0.403872 1.445367 -0.576035
19278 C -0.499653 3.168043 -1.744278
19279 H -0.519521 4.104636 -2.275506
19280 C -1.498724 2.297947 -1.458724
19281 H -2.551189 2.340860 -1.686993
19282 C 1.940149 3.434518 -1.354441
19283 C 3.151880 2.652312 -0.877039
19284 C 2.127462 3.765503 -2.844923
19285 C 1.786279 4.718523 -0.524516
19286 H 2.696349 5.321277 -0.607079
19287 H 1.624939 4.475656 0.530486
19288 H 0.943581 5.322944 -0.874198
19289 H 2.163856 2.847197 -3.439916
19290 H 3.073326 4.300555 -2.974302
19291 H 1.329043 4.402688 -3.234646
19292 H 3.249797 1.708352 -1.416311
19293 H 3.108438 2.458770 0.194016
19294 H 4.046350 3.251755 -1.073103
19295 H 2.700066 -5.319262 -0.605724
19296 H 0.947211 -5.322193 -0.872336
19297 H 1.628463 -4.473484 0.531534
19298 H 3.250924 -1.706478 -1.417590
19299 H 4.048613 -3.249065 -1.073599
19300 H 3.110472 -2.455861 0.193224
19301 H 2.165176 -2.847579 -3.440184
19302 H 1.331522 -4.403509 -3.233517
19303 H 3.075787 -4.299945 -2.973698
19304 C 1.522189 1.304302 1.957235
19305 C 1.523149 -1.303224 1.957440
19306 O 1.840794 2.116607 2.724635
19307 O 1.842328 -2.115146 2.725021
19308 H -6.290194 0.000984 1.070687
19309 C -5.566041 0.000275 0.259427
19310 C -4.197905 0.000029 0.546377
19311 H -3.882370 0.000506 1.587415
19312 C -3.225711 -0.000829 -0.466129
19313 C -3.696563 -0.001360 -1.794656
19314 H -2.982413 -0.002099 -2.616315
19315 C -5.059191 -0.001176 -2.096174
19316 H -5.385915 -0.001667 -3.133383
19317 C -6.002492 -0.000347 -1.065619
19318 H -7.065063 -0.000173 -1.294649
19319 H -1.325926 -2.152200 4.134258
19320 C -1.333580 -1.209992 3.593167
19321 C -1.337807 -0.001227 4.292126
19322 H -1.340111 -0.001400 5.378946
19323 C -1.334146 1.207753 3.593558
19324 H -1.326945 2.149816 4.134903
19325 C -1.327068 1.202626 2.199679
19326 H -1.335683 2.149824 1.665707
19327 C -1.330857 -0.000802 1.457169
19328 C -1.326470 -1.204489 2.199296
19329 H -1.334439 -2.151490 1.664928
19330 C 2.899333 0.001095 0.435916
19331 O 4.066363 0.001620 0.395552
19332
19333----------------------------
19334CARTESIAN COORDINATES (A.U.)
19335----------------------------
19336 NO LB ZA FRAG MASS X Y Z
19337 0 Mn 25.0000 0 54.940 2.206815 0.000637 1.433857
19338 1 N 7.0000 0 14.007 1.274843 -4.989053 -2.279915
19339 2 N 7.0000 0 14.007 -1.763674 -2.367032 -1.434944
19340 3 C 6.0000 0 12.011 0.765046 -2.731050 -1.088872
19341 4 C 6.0000 0 12.011 -0.940210 -5.988038 -3.295835
19342 5 H 1.0000 0 1.008 -0.976610 -7.758120 -4.299443
19343 6 C 6.0000 0 12.011 -2.829205 -4.344923 -2.756472
19344 7 H 1.0000 0 1.008 -4.817922 -4.427514 -3.188030
19345 8 B 5.0000 0 10.810 -3.099358 -0.001240 -0.260776
19346 9 C 6.0000 0 12.011 3.670639 -6.488378 -2.559079
19347 10 C 6.0000 0 12.011 5.959738 -5.008071 -1.658597
19348 11 C 6.0000 0 12.011 4.024331 -7.115678 -5.375292
19349 12 C 6.0000 0 12.011 3.381941 -8.913868 -0.988950
19350 13 N 7.0000 0 14.007 1.271478 4.989520 -2.279903
19351 14 N 7.0000 0 14.007 -1.765268 2.365678 -1.434447
19352 15 C 6.0000 0 12.011 0.763207 2.731347 -1.088548
19353 16 C 6.0000 0 12.011 -0.944207 5.986734 -3.296208
19354 17 H 1.0000 0 1.008 -0.981753 7.756637 -4.300084
19355 18 C 6.0000 0 12.011 -2.832178 4.342491 -2.756589
19356 19 H 1.0000 0 1.008 -4.821048 4.423584 -3.187954
19357 20 C 6.0000 0 12.011 3.666350 6.490299 -2.559522
19358 21 C 6.0000 0 12.011 5.956191 5.012142 -1.657364
19359 22 C 6.0000 0 12.011 4.020321 7.115769 -5.376125
19360 23 C 6.0000 0 12.011 3.375577 8.916717 -0.991191
19361 24 H 1.0000 0 1.008 5.095361 10.055756 -1.147214
19362 25 H 1.0000 0 1.008 3.070690 8.457763 1.002473
19363 26 H 1.0000 0 1.008 1.783110 10.058906 -1.651996
19364 27 H 1.0000 0 1.008 4.089095 5.380423 -6.500500
19365 28 H 1.0000 0 1.008 5.807744 8.126872 -5.620616
19366 29 H 1.0000 0 1.008 2.511528 8.319874 -6.112596
19367 30 H 1.0000 0 1.008 6.141227 3.228318 -2.676440
19368 31 H 1.0000 0 1.008 5.874097 4.646401 0.366637
19369 32 H 1.0000 0 1.008 7.646493 6.144927 -2.027870
19370 33 H 1.0000 0 1.008 5.102386 -10.051948 -1.144652
19371 34 H 1.0000 0 1.008 1.789970 -10.057487 -1.648476
19372 35 H 1.0000 0 1.008 3.077348 -8.453661 1.004454
19373 36 H 1.0000 0 1.008 6.143356 -3.224776 -2.678856
19374 37 H 1.0000 0 1.008 7.650770 -6.139844 -2.028808
19375 38 H 1.0000 0 1.008 5.877940 -4.640905 0.365140
19376 39 H 1.0000 0 1.008 4.091590 -5.381144 -6.501006
19377 40 H 1.0000 0 1.008 2.516212 -8.321426 -6.110461
19378 41 H 1.0000 0 1.008 5.812396 -8.125718 -5.619475
19379 42 C 6.0000 0 12.011 2.876521 2.464774 3.698639
19380 43 C 6.0000 0 12.011 2.878335 -2.462737 3.699026
19381 44 O 8.0000 0 15.999 3.478596 3.999807 5.148814
19382 45 O 8.0000 0 15.999 3.481496 -3.997046 5.149544
19383 46 H 1.0000 0 1.008 -11.886745 0.001859 2.023305
19384 47 C 6.0000 0 12.011 -10.518293 0.000520 0.490247
19385 48 C 6.0000 0 12.011 -7.932890 0.000055 1.032503
19386 49 H 1.0000 0 1.008 -7.336617 0.000956 2.999779
19387 50 C 6.0000 0 12.011 -6.095711 -0.001566 -0.880857
19388 51 C 6.0000 0 12.011 -6.985493 -0.002569 -3.391409
19389 52 H 1.0000 0 1.008 -5.635943 -0.003967 -4.944119
19390 53 C 6.0000 0 12.011 -9.560485 -0.002222 -3.961195
19391 54 H 1.0000 0 1.008 -10.177905 -0.003150 -5.921236
19392 55 C 6.0000 0 12.011 -11.343065 -0.000655 -2.013728
19393 56 H 1.0000 0 1.008 -13.351034 -0.000327 -2.446532
19394 57 H 1.0000 0 1.008 -2.505636 -4.067069 7.812616
19395 58 C 6.0000 0 12.011 -2.520102 -2.286554 6.790102
19396 59 C 6.0000 0 12.011 -2.528089 -0.002319 8.110943
19397 60 H 1.0000 0 1.008 -2.532443 -0.002645 10.164734
19398 61 C 6.0000 0 12.011 -2.521170 2.282322 6.790841
19399 62 H 1.0000 0 1.008 -2.507563 4.062563 7.813834
19400 63 C 6.0000 0 12.011 -2.507795 2.272633 4.156791
19401 64 H 1.0000 0 1.008 -2.524075 4.062580 3.147731
19402 65 C 6.0000 0 12.011 -2.514955 -0.001516 2.753650
19403 66 C 6.0000 0 12.011 -2.506665 -2.276154 4.156067
19404 67 H 1.0000 0 1.008 -2.521724 -4.065726 3.146258
19405 68 C 6.0000 0 12.011 5.478945 0.002070 0.823763
19406 69 O 8.0000 0 15.999 7.684313 0.003062 0.747485
19407
19408--------------------------------
19409INTERNAL COORDINATES (ANGSTROEM)
19410--------------------------------
19411 Mn 0 0 0 0.000000000000 0.00000000 0.00000000
19412 N 1 0 0 3.328254926958 0.00000000 0.00000000
19413 N 2 1 0 2.170372356635 58.73145922 0.00000000
19414 C 3 2 1 1.364281891342 37.88336309 5.71390668
19415 C 2 1 3 1.393708551444 130.79132786 351.62345032
19416 H 5 2 1 1.076943271376 122.35547112 187.39951141
19417 C 5 2 1 1.355255952411 107.20208453 7.36745230
19418 H 7 5 2 1.077763750277 130.50929285 180.69061391
19419 B 3 2 1 1.566194094841 157.98547427 1.20278995
19420 C 2 1 3 1.502876737227 110.60135328 179.95766810
19421 C 10 2 1 1.519222649307 111.68981128 345.60226736
19422 C 10 2 1 1.538227983505 108.16796817 226.20492875
19423 C 10 2 1 1.536588688104 107.69525876 106.35921140
19424 N 1 2 3 3.328176785725 104.98676029 295.95833897
19425 N 9 3 2 1.566185723668 106.17114429 63.15392822
19426 C 15 9 3 1.364266281995 120.15282266 300.05281653
19427 C 14 1 2 1.393713624601 130.79149780 72.40530208
19428 H 17 14 1 1.076941496519 122.35422848 172.61222338
19429 C 17 14 1 1.355268042545 107.20402242 352.65067159
19430 H 19 17 14 1.077789223634 130.51661126 179.29841007
19431 C 14 1 2 1.502894252206 110.60343097 244.09390060
19432 C 21 14 1 1.519227564182 111.68839362 14.35243737
19433 C 21 14 1 1.538237576315 108.16686927 133.74903971
19434 C 21 14 1 1.536594118749 107.69503768 253.59567130
19435 H 24 21 14 1.094694866005 109.64052596 179.79633337
19436 H 24 21 14 1.094551448082 110.48350289 60.25285201
19437 H 24 21 14 1.094413391523 111.47074131 299.55073061
19438 H 23 21 14 1.094818019341 110.49702465 301.94268398
19439 H 23 21 14 1.094384669438 108.96527221 182.83623369
19440 H 23 21 14 1.093326163717 112.44927490 63.50256340
19441 H 22 21 14 1.091540815256 111.19590510 57.43490729
19442 H 22 21 14 1.089268134585 111.63289591 294.67343708
19443 H 22 21 14 1.094462882065 108.27386740 176.13856967
19444 H 13 10 2 1.094693504387 109.64279921 180.20027079
19445 H 13 10 2 1.094413439763 111.46854681 60.44432564
19446 H 13 10 2 1.094543680713 110.48216084 299.74457450
19447 H 11 10 2 1.091540411072 111.19920332 302.56840569
19448 H 11 10 2 1.094457522437 108.27772301 183.86505887
19449 H 11 10 2 1.089259030299 111.63319402 65.32545227
19450 H 12 10 2 1.094816543068 110.49832591 58.05593985
19451 H 12 10 2 1.093327527531 112.44878283 296.49512718
19452 H 12 10 2 1.094384205488 108.96490027 177.16331617
19453 C 1 2 3 1.806170374084 173.52885093 130.73470201
19454 C 1 2 3 1.806203640343 81.28345790 117.62560993
19455 O 43 1 44 1.162002408459 175.33911523 68.58172739
19456 O 44 1 2 1.162011926719 175.33957246 110.00083016
19457 H 9 3 2 4.804602939538 122.46979622 210.90112248
19458 C 47 9 3 1.087446854628 33.67669310 288.73362870
19459 C 48 47 9 1.397904789686 119.90761916 0.00000000
19460 H 49 48 47 1.087806023112 118.70720120 0.00000000
19461 C 49 48 47 1.403684136966 121.99099552 180.00230676
19462 C 51 49 48 1.409498410544 116.64846477 0.00000000
19463 H 52 51 49 1.088638844533 119.48905625 180.00418002
19464 C 52 51 49 1.395587950535 121.99234433 0.00000000
19465 H 54 52 51 1.087452104110 119.96180276 180.00406389
19466 C 48 47 9 1.395076092583 120.01590602 180.01289733
19467 H 56 48 47 1.086974055559 120.39473155 0.00000000
19468 H 46 44 1 3.467730690823 91.42982141 153.65366614
19469 C 58 46 44 1.086551081287 78.15848638 342.21705248
19470 C 59 58 46 1.396307591013 120.09425361 249.26247732
19471 H 60 59 58 1.086822303166 120.02938989 359.59392221
19472 C 60 59 58 1.396295853900 119.94089793 179.36068304
19473 H 62 60 59 1.086549335858 120.09700752 180.63846957
19474 C 62 60 59 1.393906290868 119.80960793 0.03747160
19475 H 64 62 60 1.087375694133 119.19678332 179.31088984
19476 C 64 62 60 1.414063207910 121.88367044 0.35531802
19477 C 59 58 46 1.393900223090 120.09047059 68.65728409
19478 H 67 59 58 1.087392894663 119.20495292 1.28033407
19479 C 1 2 3 1.761377628176 92.16519904 203.14404486
19480 O 69 1 2 1.167728027148 171.41930110 232.54117784
19481
19482---------------------------
19483INTERNAL COORDINATES (A.U.)
19484---------------------------
19485 Mn 0 0 0 0.000000000000 0.00000000 0.00000000
19486 N 1 0 0 6.289490315825 0.00000000 0.00000000
19487 N 2 1 0 4.101409362673 58.73145922 0.00000000
19488 C 3 2 1 2.578119144104 37.88336309 5.71390668
19489 C 2 1 3 2.633727472734 130.79132786 351.62345032
19490 H 5 2 1 2.035127844669 122.35547112 187.39951141
19491 C 5 2 1 2.561062591423 107.20208453 7.36745230
19492 H 7 5 2 2.036678325092 130.50929285 180.69061391
19493 B 3 2 1 2.959677911815 157.98547427 1.20278995
19494 C 2 1 3 2.840025446401 110.60135328 179.95766810
19495 C 10 2 1 2.870914743641 111.68981128 345.60226736
19496 C 10 2 1 2.906829620358 108.16796817 226.20492875
19497 C 10 2 1 2.903731800998 107.69525876 106.35921140
19498 N 1 2 3 6.289342650295 104.98676029 295.95833897
19499 N 9 3 2 2.959662092589 106.17114429 63.15392822
19500 C 15 9 3 2.578089646714 120.15282266 300.05281653
19501 C 14 1 2 2.633737059610 130.79149780 72.40530208
19502 H 17 14 1 2.035124490676 122.35422848 172.61222338
19503 C 17 14 1 2.561085438465 107.20402242 352.65067159
19504 H 19 17 14 2.036726462760 130.51661126 179.29841007
19505 C 14 1 2 2.840058544914 110.60343097 244.09390060
19506 C 21 14 1 2.870924031408 111.68839362 14.35243737
19507 C 21 14 1 2.906847748142 108.16686927 133.74903971
19508 C 21 14 1 2.903742063430 107.69503768 253.59567130
19509 H 24 21 14 2.068673496959 109.64052596 179.79633337
19510 H 24 21 14 2.068402476362 110.48350289 60.25285201
19511 H 24 21 14 2.068141587275 111.47074131 299.55073061
19512 H 23 21 14 2.068906223037 110.49702465 301.94268398
19513 H 23 21 14 2.068087310400 108.96527221 182.83623369
19514 H 23 21 14 2.066087024475 112.44927490 63.50256340
19515 H 22 21 14 2.062713204832 111.19590510 57.43490729
19516 H 22 21 14 2.058418460774 111.63289591 294.67343708
19517 H 22 21 14 2.068235110845 108.27386740 176.13856967
19518 H 13 10 2 2.068670923873 109.64279921 180.20027079
19519 H 13 10 2 2.068141678434 111.46854681 60.44432564
19520 H 13 10 2 2.068387798161 110.48216084 299.74457450
19521 H 11 10 2 2.062712441033 111.19920332 302.56840569
19522 H 11 10 2 2.068224982615 108.27772301 183.86505887
19523 H 11 10 2 2.058401256166 111.63319402 65.32545227
19524 H 12 10 2 2.068903433286 110.49832591 58.05593985
19525 H 12 10 2 2.066089601711 112.44878283 296.49512718
19526 H 12 10 2 2.068086433662 108.96490027 177.16331617
19527 C 1 2 3 3.413167358220 173.52885093 130.73470201
19528 C 1 2 3 3.413230222340 81.28345790 117.62560993
19529 O 43 1 44 2.195866318944 175.33911523 68.58172739
19530 O 44 1 2 2.195884305849 175.33957246 110.00083016
19531 H 9 3 2 9.079383737960 122.46979622 210.90112248
19532 C 47 9 3 2.054976740440 33.67669310 288.73362870
19533 C 48 47 9 2.641657213802 119.90761916 0.00000000
19534 H 49 48 47 2.055655470511 118.70720120 0.00000000
19535 C 49 48 47 2.652578597396 121.99099552 180.00230676
19536 C 51 49 48 2.663565982126 116.64846477 0.00000000
19537 H 52 51 49 2.057229274915 119.48905625 180.00418002
19538 C 52 51 49 2.637279022312 121.99234433 0.00000000
19539 H 54 52 51 2.054986660524 119.96180276 180.00406389
19540 C 48 47 9 2.636311750964 120.01590602 180.01289733
19541 H 56 48 47 2.054083279684 120.39473155 0.00000000
19542 H 46 44 1 6.553061311849 91.42982141 153.65366614
19543 C 58 46 44 2.053283974147 78.15848638 342.21705248
19544 C 59 58 46 2.638638945730 120.09425361 249.26247732
19545 H 60 59 58 2.053796509221 120.02938989 359.59392221
19546 C 60 59 58 2.638616765800 119.94089793 179.36068304
19547 H 62 60 59 2.053280675766 120.09700752 180.63846957
19548 C 62 60 59 2.634101146090 119.80960793 0.03747160
19549 H 64 62 60 2.054842266594 119.19678332 179.31088984
19550 C 64 62 60 2.672192199005 121.88367044 0.35531802
19551 C 59 58 46 2.634089679652 120.09047059 68.65728409
19552 H 67 59 58 2.054874770884 119.20495292 1.28033407
19553 C 1 2 3 3.328521335669 92.16519904 203.14404486
19554 O 69 1 2 2.206686170214 171.41930110 232.54117784
19555
19556
19557
19558 ************************************************************
19559 * Program running with 16 parallel MPI-processes *
19560 * working on a common directory *
19561 ************************************************************
19562 One Electron integrals ... done
19563 Pre-screening matrix ... done
19564
19565
19566 ************************************************************
19567 * Program running with 16 parallel MPI-processes *
19568 * working on a common directory *
19569 ************************************************************
19570
19571Diagonalization of the overlap matrix:
19572Smallest eigenvalue ... 4.365e-06
19573Time for diagonalization ... 0.308 sec
19574Threshold for overlap eigenvalues ... 1.000e-08
19575Number of eigenvalues below threshold ... 0
19576Time for construction of square roots ... 0.273 sec
19577Total time needed ... 0.589 sec
19578
19579-------------------
19580DFT GRID GENERATION
19581-------------------
19582
19583General Integration Accuracy IntAcc ... 5.010
19584Radial Grid Type RadialGrid ... Gauss-Chebyshev
19585Angular Grid (max. acc.) AngularGrid ... Lebedev-434
19586Angular grid pruning method GridPruning ... 3 (G Style)
19587Weight generation scheme WeightScheme... Becke
19588Basis function cutoff BFCut ... 1.0000e-11
19589Integration weight cutoff WCut ... 1.0000e-14
19590Grids for H and He will be reduced by one unit
19591
19592# of grid points (after initial pruning) ... 625848 ( 0.0 sec)
19593# of grid points (after weights+screening) ... 521446 ( 1.6 sec)
19594nearest neighbour list constructed ... 0.0 sec
19595Grid point re-assignment to atoms done ... 0.1 sec
19596Grid point division into batches done ... 3.2 sec
19597Reduced shell lists constructed in 4.7 sec
19598
19599Total number of grid points ... 521446
19600Total number of batches ... 8186
19601Average number of points per batch ... 63
19602Average number of grid points per atom ... 7449
19603Average number of shells per batch ... 273.24 (49.68%)
19604Average number of basis functions per batch ... 681.53 (49.24%)
19605Average number of large shells per batch ... 177.28 (64.88%)
19606Average number of large basis fcns per batch ... 439.23 (64.45%)
19607Maximum spatial batch extension ... 7.29, 16.12, 15.19 au
19608Average spatial batch extension ... 0.06, 0.06, 0.06 au
19609
19610Time for grid setup = 6.350 sec
19611
19612
19613------------------------------------------------------------------------------
19614 CPCM SOLVATION MODEL
19615------------------------------------------------------------------------------
19616CPCM parameters:
19617 Epsilon ... 7.2500
19618 Refrac ... 1.4070
19619 Rsolv ... 1.3000
19620 Surface type ... GEPOL SES
19621 Epsilon function type ... CPCM
19622Solvent: ... THF
19623SMD-CDS solvent descriptors:
19624 Soln ... 1.4050
19625 Soln25 ... 1.4044
19626 Sola ... 0.0000
19627 Solb ... 0.4800
19628 Solg ... 39.4400
19629 Solc ... 0.0000
19630 Solh ... 0.0000
19631Radii:
19632 Radius for Mn used is 3.7228 Bohr (= 1.9700 Ang.)
19633 Radius for N used is 3.5716 Bohr (= 1.8900 Ang.)
19634 Radius for C used is 3.4960 Bohr (= 1.8500 Ang.)
19635 Radius for H used is 2.2677 Bohr (= 1.2000 Ang.)
19636 Radius for B used is 3.6283 Bohr (= 1.9200 Ang.)
19637 Radius for O used is 4.3350 Bohr (= 2.2940 Ang.)
19638Calculating surface ... done! ( 0.5s)
19639GEPOL surface points ... 2437
19640GEPOL Volume ... 4158.8220
19641GEPOL Surface-area ... 1710.7593
19642Calculating surface distance matrix ... done! ( 0.1s)
19643Performing Cholesky decomposition & store ... done! ( 0.5s)
19644Overall time for CPCM initialization ... 1.0s
19645--------------
19646SCF ITERATIONS
19647--------------
19648ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
19649 *** Starting incremental Fock matrix formation ***
19650 0 -2745.9934968935 0.000000000000 0.00032196 0.00000152 0.0008340 0.7000
19651 1 -2745.9934980192 -0.000001125622 0.00023712 0.00000125 0.0006411 0.7000
19652 ***Turning on DIIS***
19653 2 -2745.9934988650 -0.000000845819 0.00052105 0.00000321 0.0004646 0.0000
19654 3 -2745.9935008641 -0.000001999147 0.00021802 0.00000122 0.0000374 0.0000
19655 4 -2745.9935007706 0.000000093545 0.00010159 0.00000059 0.0002238 0.0000
19656 5 -2745.9935007326 0.000000038028 0.00027651 0.00000106 0.0002362 0.0000
19657 6 -2745.9935006768 0.000000055762 0.00039847 0.00000131 0.0000113 0.0000
19658 7 -2745.9935007905 -0.000000113687 0.00033143 0.00000125 0.0000133 0.0000
19659 8 -2745.9935006516 0.000000138866 0.00037255 0.00000121 0.0000019 0.0000
19660 9 -2745.9935007716 -0.000000119945 0.00026929 0.00000113 0.0000013 0.0000
19661 ***DIIS convergence achieved***
19662
19663 *****************************************************
19664 * SUCCESS *
19665 * SCF CONVERGED AFTER 10 CYCLES *
19666 *****************************************************
19667
19668
19669SMD CDS free energy correction energy : -8.13300 Kcal/mol
19670Total Energy after SMD CDS correction = -2746.006461574 Eh
19671Total Energy : -2746.00646157 Eh -74722.63464 eV
19672 Last Energy change ... -4.2988e-08 Tolerance : 1.0000e-08
19673 Last MAX-Density change ... 2.1558e-04 Tolerance : 1.0000e-07
19674 **** THE GBW FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.gbw) ****
19675 **** DENSITY FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.scfp.tmp) ****
19676 **** ENERGY FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.en.tmp) ****
19677Total SCF time: 0 days 0 hours 2 min 20 sec
19678
19679
19680-------------------------------------------------------------------------------
19681 DFT DISPERSION CORRECTION
19682
19683 DFTD3 V3.1 Rev 1
19684 USING Becke-Johnson damping
19685-------------------------------------------------------------------------------
19686------------------------- ----------------
19687Dispersion correction -0.156662381
19688------------------------- ----------------
19689
19690
19691------------------------- --------------------
19692FINAL SINGLE POINT ENERGY -2746.163123955025
19693------------------------- --------------------
19694
19695
19696
19697 ************************************************************
19698 * Program running with 16 parallel MPI-processes *
19699 * working on a common directory *
19700 ************************************************************
19701------------------------------------------------------------------------------
19702 ORCA SCF GRADIENT CALCULATION
19703------------------------------------------------------------------------------
19704
19705Gradient of the Kohn-Sham DFT energy:
19706Kohn-Sham wavefunction type ... RKS
19707Hartree-Fock exchange scaling ... 0.000
19708Number of operators ... 1
19709Number of atoms ... 70
19710Basis set dimensions ... 1384
19711Integral neglect threshold ... 2.5e-11
19712Integral primitive cutoff ... 2.5e-12
19713
19714Nuclear repulsion gradient ... done
19715One Electron Gradient ... done
19716Pre-screening matrix ... done
19717RI-J gradient ... done
19718Exchange-correlation gradient ... done
19719Dispersion correction ... done
19720
19721------------------
19722CARTESIAN GRADIENT
19723------------------
19724
19725 1 Mn : -0.000067296 -0.000007389 0.000030467
19726 2 N : 0.000013991 -0.000031972 -0.000010934
19727 3 N : -0.000024269 -0.000052510 -0.000045537
19728 4 C : -0.000035336 0.000009954 -0.000021924
19729 5 C : 0.000023281 0.000001162 -0.000025528
19730 6 H : -0.000015306 -0.000003523 -0.000000951
19731 7 C : -0.000021256 0.000024512 0.000013600
19732 8 H : -0.000004561 -0.000004416 0.000014186
19733 9 B : -0.000055838 0.000002950 0.000003457
19734 10 C : -0.000074898 -0.000000631 -0.000018807
19735 11 C : 0.000033773 0.000007314 0.000042252
19736 12 C : -0.000010023 -0.000004187 -0.000048121
19737 13 C : -0.000002491 -0.000034602 0.000021839
19738 14 N : 0.000009675 0.000032750 0.000001679
19739 15 N : -0.000019708 0.000059477 -0.000039683
19740 16 C : -0.000038925 -0.000019658 -0.000038666
19741 17 C : 0.000018780 -0.000003415 -0.000034215
19742 18 H : -0.000017180 0.000000460 0.000002250
19743 19 C : -0.000025804 -0.000034248 0.000012892
19744 20 H : -0.000009923 0.000000640 0.000013149
19745 21 C : -0.000071438 0.000014095 -0.000016007
19746 22 C : 0.000026159 -0.000028185 0.000054769
19747 23 C : -0.000010979 0.000004690 -0.000053822
19748 24 C : -0.000003448 0.000036233 0.000025736
19749 25 H : -0.000010906 -0.000006352 -0.000011922
19750 26 H : -0.000004064 -0.000004639 -0.000015024
19751 27 H : -0.000011093 -0.000006631 -0.000011043
19752 28 H : -0.000013153 0.000003230 -0.000001302
19753 29 H : -0.000015253 -0.000004870 0.000004291
19754 30 H : -0.000011206 -0.000000020 -0.000004851
19755 31 H : -0.000003204 -0.000016381 -0.000024121
19756 32 H : -0.000010407 0.000009450 -0.000026283
19757 33 H : -0.000009643 -0.000009139 -0.000015293
19758 34 H : -0.000011209 0.000006988 -0.000011296
19759 35 H : -0.000011481 0.000007071 -0.000009966
19760 36 H : -0.000006232 0.000004571 -0.000014963
19761 37 H : -0.000012231 0.000001291 -0.000018779
19762 38 H : -0.000008422 0.000009231 -0.000013636
19763 39 H : -0.000008156 -0.000002334 -0.000029308
19764 40 H : -0.000013424 -0.000000118 0.000000286
19765 41 H : -0.000016015 -0.000001562 -0.000003359
19766 42 H : -0.000015433 0.000003650 0.000003948
19767 43 C : 0.000059245 -0.000008453 0.000085753
19768 44 C : 0.000049954 0.000032713 0.000086349
19769 45 O : -0.000028899 0.000034124 -0.000082398
19770 46 O : -0.000026102 -0.000047426 -0.000078954
19771 47 H : -0.000018246 0.000009819 -0.000012729
19772 48 C : 0.000037324 -0.000009988 0.000056341
19773 49 C : -0.000045746 0.000006795 0.000014808
19774 50 H : -0.000013043 -0.000000654 -0.000000718
19775 51 C : 0.000049351 -0.000004678 -0.000032269
19776 52 C : 0.000019472 0.000004349 0.000043704
19777 53 H : -0.000024529 0.000005944 -0.000004022
19778 54 C : -0.000030710 0.000003819 -0.000016468
19779 55 H : -0.000018811 -0.000000289 0.000011251
19780 56 C : -0.000020151 -0.000001617 -0.000017643
19781 57 H : -0.000005017 0.000000167 -0.000000102
19782 58 H : -0.000007634 0.000004474 -0.000008447
19783 59 C : 0.000008876 -0.000032987 -0.000004094
19784 60 C : -0.000007624 0.000001063 0.000007624
19785 61 H : 0.000005046 -0.000000287 -0.000005489
19786 62 C : 0.000009735 0.000028658 -0.000000101
19787 63 H : -0.000007622 -0.000003542 -0.000008665
19788 64 C : -0.000018206 -0.000008865 0.000006949
19789 65 H : 0.000001661 -0.000006240 0.000002155
19790 66 C : -0.000002512 -0.000003378 -0.000011306
19791 67 C : -0.000025489 0.000017989 0.000012065
19792 68 H : 0.000007152 0.000002623 0.000003273
19793 69 C : 0.000064422 0.000006849 0.000005765
19794 70 O : -0.000029974 0.000005116 -0.000005685
19795
19796Difference to translation invariance:
19797 : -0.0005926327 -0.0000009656 -0.0002735894
19798
19799Norm of the cartesian gradient ... 0.0003683014
19800RMS gradient ... 0.0000254152
19801MAX gradient ... 0.0000863488
19802
19803-------
19804TIMINGS
19805-------
19806
19807Total SCF gradient time ... 61.445 sec
19808
19809One electron gradient .... 2.440 sec ( 4.0%)
19810Prescreening matrices .... 0.719 sec ( 1.2%)
19811RI-J Coulomb gradient .... 10.585 sec ( 17.2%)
19812XC gradient .... 26.749 sec ( 43.5%)
19813CPCM gradient .... 20.267 sec ( 33.0%)
19814 A-Matrix (El+Nuc) .... 0.231 sec ( 0.4%)
19815 Potential .... 20.037 sec ( 32.6%)
19816------------------------------------------------------------------------------
19817 ORCA GEOMETRY RELAXATION STEP
19818------------------------------------------------------------------------------
19819
19820Reading the OPT-File .... done
19821Getting information on internals .... done
19822Copying old internal coords+grads .... done
19823Making the new internal coordinates .... (new redundants).... done
19824Validating the new internal coordinates .... (new redundants).... done
19825Calculating the B-matrix .... done
19826Calculating the G,G- and P matrices .... done
19827Transforming gradient to internals .... done
19828Projecting the internal gradient .... done
19829Number of atoms .... 70
19830Number of internal coordinates .... 441
19831Current Energy .... -2746.163123955 Eh
19832Current gradient norm .... 0.000368301 Eh/bohr
19833Maximum allowed component of the step .... 0.300
19834Current trust radius .... 0.300
19835Updating the Hessian (BFGS) .... done
19836Forming the augmented Hessian .... done
19837Diagonalizing the augmented Hessian .... done
19838Last element of RFO vector .... 0.999994633
19839Lowest eigenvalues of augmented Hessian:
19840 -0.000000287 0.004225305 0.008445711 0.008906105 0.009749443
19841Length of the computed step .... 0.003276258
19842The final length of the internal step .... 0.003276258
19843Converting the step to cartesian space:
19844 Initial RMS(Int)= 0.0001560123
19845Transforming coordinates:
19846 Iter 0: RMS(Cart)= 0.0004336704 RMS(Int)= 0.6690111226
19847 Iter 1: RMS(Cart)= 0.0000322639 RMS(Int)= 0.0000132581
19848 Iter 2: RMS(Cart)= 0.0000161348 RMS(Int)= 0.0000066292
19849 Iter 3: RMS(Cart)= 0.0000080677 RMS(Int)= 0.0000033147
19850 Iter 4: RMS(Cart)= 0.0000040340 RMS(Int)= 0.0000016574
19851 Iter 5: RMS(Cart)= 0.0000020170 RMS(Int)= 0.0000008287
19852 Iter 6: RMS(Cart)= 0.0000010085 RMS(Int)= 0.0000004144
19853 Iter 7: RMS(Cart)= 0.0000005043 RMS(Int)= 0.0000002072
19854 Iter 8: RMS(Cart)= 0.0000002522 RMS(Int)= 0.0000001036
19855 Iter 9: RMS(Cart)= 0.0000001261 RMS(Int)= 0.0000000518
19856 Iter 10: RMS(Cart)= 0.0000000630 RMS(Int)= 0.0000000259
19857done
19858Storing new coordinates .... done
19859
19860 .--------------------.
19861 ----------------------|Geometry convergence|-------------------------
19862 Item value Tolerance Converged
19863 ---------------------------------------------------------------------
19864 Energy change 0.0000000679 0.0000010000 YES
19865 RMS gradient 0.0000118490 0.0000300000 YES
19866 MAX gradient 0.0000734980 0.0001000000 YES
19867 RMS step 0.0001560123 0.0006000000 YES
19868 MAX step 0.0013240421 0.0010000000 NO
19869 ........................................................
19870 Max(Bonds) 0.0001 Max(Angles) 0.05
19871 Max(Dihed) 0.08 Max(Improp) 0.00
19872 ---------------------------------------------------------------------
19873
19874 The energies and gradients are converged
19875 and the convergence on bond distances, angles, dihedrals and impropers
19876 is acceptable.
19877 Convergence will therefore be signaled now
19878
19879
19880 ***********************HURRAY********************
19881 *** THE OPTIMIZATION HAS CONVERGED ***
19882 *************************************************
19883
19884
19885 ---------------------------------------------------------------------------
19886 Redundant Internal Coordinates
19887
19888 --- Optimized Parameters ---
19889 (Angstroem and degrees)
19890
19891 Definition OldVal dE/dq Step FinalVal
19892 ----------------------------------------------------------------------------
19893 1. B(C 3,Mn 0) 2.1104 0.000049 -0.0001 2.1103
19894 2. B(C 3,N 2) 1.3643 0.000012 -0.0000 1.3643
19895 3. B(C 3,N 1) 1.3776 0.000035 -0.0000 1.3776
19896 4. B(C 4,N 1) 1.3937 -0.000011 0.0000 1.3937
19897 5. B(H 5,C 4) 1.0769 0.000002 0.0000 1.0769
19898 6. B(C 6,C 4) 1.3553 0.000020 0.0000 1.3553
19899 7. B(C 6,N 2) 1.3793 -0.000022 0.0000 1.3793
19900 8. B(H 7,C 6) 1.0778 -0.000009 0.0000 1.0778
19901 9. B(B 8,N 2) 1.5662 0.000040 0.0000 1.5662
19902 10. B(C 9,N 1) 1.5029 -0.000018 0.0000 1.5029
19903 11. B(C 10,C 9) 1.5192 0.000047 -0.0000 1.5192
19904 12. B(C 11,C 9) 1.5382 0.000018 -0.0000 1.5382
19905 13. B(C 12,C 9) 1.5366 0.000019 -0.0000 1.5366
19906 14. B(N 14,B 8) 1.5662 0.000029 0.0000 1.5662
19907 15. B(C 15,Mn 0) 2.1103 0.000033 -0.0001 2.1102
19908 16. B(C 15,N 14) 1.3643 -0.000004 -0.0000 1.3643
19909 17. B(C 15,N 13) 1.3776 0.000007 0.0000 1.3776
19910 18. B(C 16,N 13) 1.3937 -0.000000 0.0000 1.3937
19911 19. B(H 17,C 16) 1.0769 -0.000002 0.0000 1.0769
19912 20. B(C 18,C 16) 1.3553 0.000031 -0.0000 1.3553
19913 21. B(C 18,N 14) 1.3793 -0.000026 0.0000 1.3794
19914 22. B(H 19,C 18) 1.0778 -0.000003 0.0000 1.0778
19915 23. B(C 20,N 13) 1.5029 -0.000019 0.0000 1.5029
19916 24. B(C 21,C 20) 1.5192 0.000062 -0.0000 1.5192
19917 25. B(C 22,C 20) 1.5382 0.000026 -0.0000 1.5382
19918 26. B(C 23,C 20) 1.5366 0.000024 -0.0000 1.5366
19919 27. B(H 24,C 23) 1.0947 -0.000005 0.0000 1.0947
19920 28. B(H 25,C 23) 1.0946 -0.000007 0.0000 1.0946
19921 29. B(H 26,C 23) 1.0944 -0.000000 -0.0000 1.0944
19922 30. B(H 27,C 22) 1.0948 -0.000006 0.0000 1.0948
19923 31. B(H 28,C 22) 1.0944 -0.000006 0.0000 1.0944
19924 32. B(H 29,C 22) 1.0933 -0.000002 0.0000 1.0933
19925 33. B(H 30,C 21) 1.0915 0.000022 -0.0000 1.0915
19926 34. B(H 31,C 21) 1.0893 -0.000019 0.0000 1.0893
19927 35. B(H 32,C 21) 1.0945 -0.000004 0.0000 1.0945
19928 36. B(H 33,C 12) 1.0947 -0.000005 0.0000 1.0947
19929 37. B(H 34,C 12) 1.0944 -0.000001 0.0000 1.0944
19930 38. B(H 35,C 12) 1.0945 -0.000008 0.0000 1.0946
19931 39. B(H 36,C 10) 1.0915 0.000006 0.0000 1.0915
19932 40. B(H 37,C 10) 1.0945 -0.000003 0.0000 1.0945
19933 41. B(H 38,C 10) 1.0893 -0.000021 0.0000 1.0893
19934 42. B(H 39,C 11) 1.0948 -0.000004 0.0000 1.0948
19935 43. B(H 40,C 11) 1.0933 0.000002 -0.0000 1.0933
19936 44. B(H 41,C 11) 1.0944 -0.000006 0.0000 1.0944
19937 45. B(C 42,Mn 0) 1.8062 0.000038 -0.0001 1.8061
19938 46. B(C 43,Mn 0) 1.8062 0.000031 -0.0001 1.8061
19939 47. B(O 44,C 42) 1.1620 -0.000033 0.0000 1.1620
19940 48. B(O 45,C 43) 1.1620 -0.000021 -0.0000 1.1620
19941 49. B(C 47,H 46) 1.0874 -0.000006 0.0000 1.0875
19942 50. B(C 48,C 47) 1.3979 -0.000016 -0.0000 1.3979
19943 51. B(H 49,C 48) 1.0878 -0.000005 0.0000 1.0878
19944 52. B(C 50,C 48) 1.4037 0.000037 -0.0000 1.4037
19945 53. B(C 50,B 8) 1.6192 -0.000032 -0.0000 1.6192
19946 54. B(C 51,C 50) 1.4095 -0.000017 0.0000 1.4095
19947 55. B(H 52,C 51) 1.0886 -0.000005 0.0000 1.0886
19948 56. B(C 53,C 51) 1.3956 0.000017 0.0000 1.3956
19949 57. B(H 54,C 53) 1.0875 -0.000005 0.0000 1.0875
19950 58. B(C 55,C 53) 1.3971 -0.000015 0.0000 1.3971
19951 59. B(C 55,C 47) 1.3951 0.000026 0.0000 1.3951
19952 60. B(H 56,C 55) 1.0870 -0.000003 0.0000 1.0870
19953 61. B(C 58,H 57) 1.0866 -0.000007 0.0000 1.0866
19954 62. B(C 59,C 58) 1.3963 0.000016 -0.0000 1.3963
19955 63. B(H 60,C 59) 1.0868 -0.000004 0.0000 1.0868
19956 64. B(C 61,C 59) 1.3963 0.000017 -0.0000 1.3963
19957 65. B(H 62,C 61) 1.0865 -0.000007 0.0000 1.0866
19958 66. B(C 63,C 61) 1.3939 -0.000001 0.0000 1.3939
19959 67. B(H 64,C 63) 1.0874 -0.000008 0.0000 1.0874
19960 68. B(C 65,C 63) 1.4141 -0.000001 0.0000 1.4141
19961 69. B(C 65,B 8) 1.6249 0.000023 -0.0001 1.6248
19962 70. B(C 65,Mn 0) 2.5944 0.000011 -0.0000 2.5944
19963 71. B(C 66,C 65) 1.4141 -0.000001 0.0000 1.4141
19964 72. B(C 66,C 58) 1.3939 -0.000006 0.0000 1.3939
19965 73. B(H 67,C 66) 1.0874 -0.000005 0.0000 1.0874
19966 74. B(C 68,Mn 0) 1.7614 0.000045 -0.0001 1.7613
19967 75. B(O 69,C 68) 1.1677 -0.000023 -0.0000 1.1677
19968 76. A(C 3,Mn 0,C 42) 170.12 0.000011 0.00 170.12
19969 77. A(C 15,Mn 0,C 65) 79.74 -0.000004 -0.00 79.74
19970 78. A(C 3,Mn 0,C 68) 103.87 0.000017 0.00 103.87
19971 79. A(C 42,Mn 0,C 43) 92.41 0.000005 -0.02 92.39
19972 80. A(C 43,Mn 0,C 68) 85.90 -0.000022 -0.00 85.90
19973 81. A(C 3,Mn 0,C 15) 86.45 0.000003 0.00 86.45
19974 82. A(C 15,Mn 0,C 42) 89.79 -0.000002 0.01 89.80
19975 83. A(C 42,Mn 0,C 68) 85.90 -0.000028 -0.00 85.89
19976 84. A(C 3,Mn 0,C 65) 79.74 -0.000002 -0.00 79.73
19977 85. A(C 42,Mn 0,C 65) 90.61 0.000013 0.00 90.61
19978 86. A(C 3,Mn 0,C 43) 89.80 -0.000003 0.01 89.81
19979 87. A(C 43,Mn 0,C 65) 90.60 0.000009 -0.00 90.60
19980 88. A(C 15,Mn 0,C 43) 170.12 0.000005 0.00 170.12
19981 89. A(C 15,Mn 0,C 68) 103.86 0.000018 0.01 103.87
19982 90. A(C 3,N 1,C 4) 109.92 -0.000005 0.00 109.93
19983 91. A(C 3,N 1,C 9) 131.92 0.000025 -0.00 131.91
19984 92. A(C 4,N 1,C 9) 118.12 -0.000019 0.00 118.12
19985 93. A(C 3,N 2,B 8) 120.15 -0.000008 -0.00 120.15
19986 94. A(C 6,N 2,B 8) 128.55 0.000003 -0.00 128.55
19987 95. A(C 3,N 2,C 6) 111.22 0.000004 0.00 111.22
19988 96. A(N 1,C 3,N 2) 104.66 -0.000006 -0.00 104.66
19989 97. A(Mn 0,C 3,N 1) 144.36 0.000005 -0.00 144.36
19990 98. A(Mn 0,C 3,N 2) 110.05 0.000001 0.00 110.05
19991 99. A(N 1,C 4,C 6) 107.20 0.000002 -0.00 107.20
19992 100. A(H 5,C 4,C 6) 130.44 -0.000004 -0.00 130.44
19993 101. A(N 1,C 4,H 5) 122.36 0.000002 0.00 122.36
19994 102. A(N 2,C 6,C 4) 106.98 0.000005 -0.00 106.98
19995 103. A(N 2,C 6,H 7) 122.51 -0.000005 -0.00 122.50
19996 104. A(C 4,C 6,H 7) 130.51 -0.000001 0.00 130.51
19997 105. A(C 50,B 8,C 65) 112.66 0.000012 -0.00 112.66
19998 106. A(N 14,B 8,C 50) 111.17 -0.000019 0.00 111.17
19999 107. A(N 2,B 8,C 65) 107.67 -0.000005 0.00 107.67
20000 108. A(N 14,B 8,C 65) 107.67 0.000000 -0.00 107.67
20001 109. A(N 2,B 8,N 14) 106.17 0.000012 -0.00 106.17
20002 110. A(N 2,B 8,C 50) 111.19 0.000000 -0.00 111.19
20003 111. A(N 1,C 9,C 10) 111.69 0.000001 -0.00 111.69
20004 112. A(C 11,C 9,C 12) 110.84 0.000001 0.00 110.84
20005 113. A(N 1,C 9,C 12) 107.70 0.000002 -0.00 107.70
20006 114. A(N 1,C 9,C 11) 108.17 -0.000003 0.00 108.17
20007 115. A(C 10,C 9,C 12) 109.90 -0.000002 -0.00 109.90
20008 116. A(C 10,C 9,C 11) 108.55 -0.000001 0.00 108.55
20009 117. A(H 36,C 10,H 37) 108.17 -0.000004 -0.00 108.16
20010 118. A(H 37,C 10,H 38) 107.82 -0.000001 -0.00 107.82
20011 119. A(C 9,C 10,H 38) 111.63 0.000002 0.00 111.63
20012 120. A(C 9,C 10,H 37) 108.28 0.000011 0.00 108.28
20013 121. A(C 9,C 10,H 36) 111.20 -0.000013 0.00 111.20
20014 122. A(H 36,C 10,H 38) 109.61 0.000005 -0.00 109.61
20015 123. A(H 39,C 11,H 40) 108.63 0.000005 -0.00 108.62
20016 124. A(H 40,C 11,H 41) 107.70 0.000008 -0.00 107.70
20017 125. A(H 39,C 11,H 41) 108.49 0.000009 -0.00 108.49
20018 126. A(C 9,C 11,H 41) 108.96 -0.000016 0.00 108.97
20019 127. A(C 9,C 11,H 40) 112.45 -0.000000 0.00 112.45
20020 128. A(C 9,C 11,H 39) 110.50 -0.000006 0.00 110.50
20021 129. A(C 9,C 12,H 33) 109.64 -0.000005 0.00 109.64
20022 130. A(H 33,C 12,H 35) 108.51 0.000006 -0.00 108.50
20023 131. A(H 34,C 12,H 35) 108.48 0.000007 -0.00 108.48
20024 132. A(C 9,C 12,H 35) 110.48 -0.000006 0.00 110.48
20025 133. A(H 33,C 12,H 34) 108.18 0.000008 -0.00 108.18
20026 134. A(C 9,C 12,H 34) 111.47 -0.000010 0.00 111.47
20027 135. A(C 15,N 13,C 16) 109.92 -0.000005 0.00 109.93
20028 136. A(C 16,N 13,C 20) 118.12 0.000035 -0.00 118.12
20029 137. A(C 15,N 13,C 20) 131.92 -0.000029 0.00 131.92
20030 138. A(C 15,N 14,C 18) 111.22 0.000008 0.00 111.22
20031 139. A(B 8,N 14,C 18) 128.55 0.000003 0.00 128.55
20032 140. A(B 8,N 14,C 15) 120.15 -0.000011 -0.00 120.15
20033 141. A(N 13,C 15,N 14) 104.66 0.000004 -0.00 104.66
20034 142. A(Mn 0,C 15,N 13) 144.37 -0.000016 -0.00 144.37
20035 143. A(Mn 0,C 15,N 14) 110.05 0.000012 0.00 110.05
20036 144. A(N 13,C 16,H 17) 122.35 0.000007 0.00 122.36
20037 145. A(H 17,C 16,C 18) 130.44 -0.000002 -0.00 130.44
20038 146. A(N 13,C 16,C 18) 107.20 -0.000005 -0.00 107.20
20039 147. A(C 16,C 18,H 19) 130.52 0.000006 0.00 130.52
20040 148. A(N 14,C 18,H 19) 122.50 -0.000005 -0.00 122.50
20041 149. A(N 14,C 18,C 16) 106.98 -0.000001 -0.00 106.98
20042 150. A(C 22,C 20,C 23) 110.84 -0.000005 0.00 110.84
20043 151. A(C 21,C 20,C 23) 109.90 0.000001 0.00 109.90
20044 152. A(N 13,C 20,C 23) 107.70 0.000009 -0.00 107.69
20045 153. A(C 21,C 20,C 22) 108.55 0.000006 -0.00 108.55
20046 154. A(N 13,C 20,C 22) 108.17 0.000006 -0.00 108.17
20047 155. A(N 13,C 20,C 21) 111.69 -0.000017 0.00 111.69
20048 156. A(H 31,C 21,H 32) 107.82 0.000002 -0.00 107.82
20049 157. A(H 30,C 21,H 32) 108.17 -0.000007 0.00 108.17
20050 158. A(C 20,C 21,H 32) 108.27 0.000006 0.00 108.28
20051 159. A(H 30,C 21,H 31) 109.62 0.000006 -0.00 109.61
20052 160. A(C 20,C 21,H 31) 111.63 -0.000009 0.00 111.64
20053 161. A(C 20,C 21,H 30) 111.20 0.000002 -0.00 111.20
20054 162. A(H 28,C 22,H 29) 107.70 0.000007 -0.00 107.70
20055 163. A(H 27,C 22,H 29) 108.63 0.000002 -0.00 108.62
20056 164. A(C 20,C 22,H 29) 112.45 0.000004 0.00 112.45
20057 165. A(H 27,C 22,H 28) 108.49 0.000008 -0.00 108.49
20058 166. A(C 20,C 22,H 28) 108.97 -0.000019 0.00 108.97
20059 167. A(C 20,C 22,H 27) 110.50 -0.000002 0.00 110.50
20060 168. A(H 25,C 23,H 26) 108.48 0.000008 -0.00 108.48
20061 169. A(H 24,C 23,H 26) 108.18 0.000007 -0.00 108.17
20062 170. A(C 20,C 23,H 26) 111.47 -0.000010 0.00 111.47
20063 171. A(H 24,C 23,H 25) 108.51 0.000006 -0.00 108.50
20064 172. A(C 20,C 23,H 25) 110.48 -0.000006 0.00 110.49
20065 173. A(C 20,C 23,H 24) 109.64 -0.000005 0.00 109.64
20066 174. L(Mn 0,C 42,O 44,C 65, 2) 177.85 0.000068 -0.04 177.81
20067 175. L(Mn 0,C 42,O 44,C 65, 1) 184.34 0.000002 -0.00 184.34
20068 176. L(Mn 0,C 43,O 45,C 65, 2) 182.15 -0.000073 0.05 182.19
20069 177. L(Mn 0,C 43,O 45,C 65, 1) 184.34 0.000004 -0.00 184.34
20070 178. A(C 48,C 47,C 55) 120.08 0.000002 -0.00 120.08
20071 179. A(H 46,C 47,C 55) 120.02 -0.000022 0.00 120.02
20072 180. A(H 46,C 47,C 48) 119.91 0.000021 -0.00 119.91
20073 181. A(H 49,C 48,C 50) 119.30 0.000007 -0.00 119.30
20074 182. A(C 47,C 48,C 50) 121.99 -0.000002 0.00 121.99
20075 183. A(C 47,C 48,H 49) 118.71 -0.000006 0.00 118.71
20076 184. A(C 48,C 50,C 51) 116.65 -0.000008 -0.00 116.65
20077 185. A(B 8,C 50,C 51) 121.21 -0.000014 -0.00 121.21
20078 186. A(B 8,C 50,C 48) 122.14 0.000022 0.00 122.15
20079 187. A(H 52,C 51,C 53) 118.52 -0.000019 -0.00 118.52
20080 188. A(C 50,C 51,C 53) 121.99 0.000013 0.00 121.99
20081 189. A(C 50,C 51,H 52) 119.49 0.000007 0.00 119.49
20082 190. A(H 54,C 53,C 55) 120.05 -0.000005 0.00 120.05
20083 191. A(C 51,C 53,C 55) 119.99 -0.000006 -0.00 119.99
20084 192. A(C 51,C 53,H 54) 119.96 0.000011 -0.00 119.96
20085 193. A(C 53,C 55,H 56) 120.31 -0.000009 0.00 120.31
20086 194. A(C 47,C 55,H 56) 120.39 0.000007 -0.00 120.39
20087 195. A(C 47,C 55,C 53) 119.30 0.000002 -0.00 119.30
20088 196. A(H 57,C 58,C 59) 120.09 0.000008 -0.00 120.09
20089 197. A(C 59,C 58,C 66) 119.81 -0.000008 0.00 119.81
20090 198. A(H 57,C 58,C 66) 120.09 0.000000 -0.00 120.09
20091 199. A(H 60,C 59,C 61) 120.03 0.000000 -0.00 120.03
20092 200. A(C 58,C 59,C 61) 119.94 0.000001 0.00 119.94
20093 201. A(C 58,C 59,H 60) 120.03 -0.000001 0.00 120.03
20094 202. A(H 62,C 61,C 63) 120.09 -0.000000 -0.00 120.09
20095 203. A(C 59,C 61,C 63) 119.81 -0.000007 0.00 119.81
20096 204. A(C 59,C 61,H 62) 120.10 0.000007 -0.00 120.10
20097 205. A(H 64,C 63,C 65) 118.91 -0.000004 0.00 118.91
20098 206. A(C 61,C 63,C 65) 121.88 0.000008 -0.00 121.88
20099 207. A(C 61,C 63,H 64) 119.20 -0.000005 0.00 119.20
20100 208. A(Mn 0,C 65,B 8) 85.36 0.000004 0.00 85.36
20101 209. A(C 63,C 65,C 66) 116.67 -0.000006 0.00 116.67
20102 210. A(B 8,C 65,C 66) 121.06 0.000007 -0.00 121.06
20103 211. A(Mn 0,C 65,C 66) 97.97 0.000002 -0.00 97.97
20104 212. A(B 8,C 65,C 63) 121.06 -0.000001 -0.00 121.06
20105 213. A(Mn 0,C 65,C 63) 97.96 -0.000005 0.00 97.96
20106 214. A(C 65,C 66,H 67) 118.91 -0.000003 0.00 118.91
20107 215. A(C 58,C 66,H 67) 119.20 -0.000009 -0.00 119.20
20108 216. A(C 58,C 66,C 65) 121.88 0.000012 -0.00 121.88
20109 217. A(Mn 0,C 68,O 69) 171.42 -0.000008 0.01 171.43
20110 218. D(Mn 0,C 3,N 2,C 6) -170.70 0.000001 0.00 -170.70
20111 219. D(N 2,C 3,Mn 0,C 42) 11.16 -0.000011 0.07 11.23
20112 220. D(N 1,C 3,N 2,B 8) 178.05 0.000002 -0.01 178.03
20113 221. D(N 1,C 3,N 2,C 6) 1.09 0.000004 -0.01 1.08
20114 222. D(Mn 0,C 3,N 1,C 9) -11.95 0.000002 -0.01 -11.96
20115 223. D(N 2,C 3,N 1,C 9) -178.63 -0.000001 -0.00 -178.64
20116 224. D(N 1,C 3,Mn 0,C 68) 33.66 -0.000012 0.01 33.66
20117 225. D(N 2,C 3,Mn 0,C 65) 23.56 0.000004 0.00 23.56
20118 226. D(N 2,C 3,Mn 0,C 68) -160.07 -0.000010 -0.00 -160.07
20119 227. D(Mn 0,C 3,N 1,C 4) 165.74 0.000004 -0.01 165.74
20120 228. D(Mn 0,C 3,N 2,B 8) 6.26 -0.000001 -0.01 6.25
20121 229. D(N 1,C 3,Mn 0,C 43) -52.08 0.000012 0.01 -52.06
20122 230. D(N 2,C 3,Mn 0,C 15) -56.65 0.000009 0.01 -56.65
20123 231. D(N 2,C 3,Mn 0,C 43) 114.20 0.000014 0.00 114.20
20124 232. D(N 1,C 3,Mn 0,C 15) 137.07 0.000006 0.01 137.08
20125 233. D(N 1,C 3,Mn 0,C 42) -155.12 -0.000014 0.08 -155.04
20126 234. D(N 1,C 3,Mn 0,C 65) -142.72 0.000002 0.01 -142.71
20127 235. D(N 2,C 3,N 1,C 4) -0.94 0.000001 0.00 -0.94
20128 236. D(C 6,C 4,N 1,C 9) 178.52 -0.000002 0.01 178.52
20129 237. D(H 5,C 4,N 1,C 9) -1.45 0.000005 -0.00 -1.45
20130 238. D(C 6,C 4,N 1,C 3) 0.46 -0.000005 0.00 0.47
20131 239. D(H 5,C 4,N 1,C 3) -179.50 0.000002 -0.01 -179.51
20132 240. D(H 7,C 6,C 4,H 5) 0.66 0.000000 0.00 0.66
20133 241. D(N 2,C 6,C 4,H 5) -179.82 -0.000001 0.00 -179.82
20134 242. D(N 2,C 6,C 4,N 1) 0.21 0.000007 -0.00 0.21
20135 243. D(C 4,C 6,N 2,C 3) -0.83 -0.000007 0.01 -0.83
20136 244. D(H 7,C 6,C 4,N 1) -179.31 0.000008 -0.01 -179.32
20137 245. D(H 7,C 6,N 2,C 3) 178.73 -0.000008 0.01 178.74
20138 246. D(H 7,C 6,N 2,B 8) 2.10 -0.000005 0.02 2.12
20139 247. D(C 4,C 6,N 2,B 8) -177.47 -0.000005 0.02 -177.45
20140 248. D(N 14,B 8,N 2,C 3) 59.95 0.000003 0.01 59.96
20141 249. D(C 65,B 8,N 2,C 3) -55.14 -0.000000 0.01 -55.14
20142 250. D(C 65,B 8,N 2,C 6) 121.23 -0.000002 -0.00 121.23
20143 251. D(C 50,B 8,N 2,C 6) -2.63 -0.000014 -0.00 -2.64
20144 252. D(N 14,B 8,N 2,C 6) -123.68 0.000001 -0.00 -123.68
20145 253. D(C 50,B 8,N 2,C 3) -179.00 -0.000012 0.01 -179.00
20146 254. D(C 12,C 9,N 1,C 4) -66.49 -0.000003 0.01 -66.48
20147 255. D(C 12,C 9,N 1,C 3) 111.05 0.000000 0.02 111.06
20148 256. D(C 11,C 9,N 1,C 4) 53.35 -0.000001 0.01 53.36
20149 257. D(C 11,C 9,N 1,C 3) -129.11 0.000002 0.02 -129.09
20150 258. D(C 10,C 9,N 1,C 4) 172.75 -0.000003 0.01 172.76
20151 259. D(C 10,C 9,N 1,C 3) -9.71 -0.000000 0.02 -9.69
20152 260. D(H 37,C 10,C 9,N 1) -176.13 0.000006 0.00 -176.13
20153 261. D(H 38,C 10,C 9,C 12) -54.14 -0.000004 0.01 -54.13
20154 262. D(H 37,C 10,C 9,C 11) -56.96 0.000003 0.00 -56.96
20155 263. D(H 37,C 10,C 9,C 12) 64.40 0.000003 0.01 64.41
20156 264. D(H 38,C 10,C 9,C 11) -175.50 -0.000004 0.01 -175.50
20157 265. D(H 36,C 10,C 9,C 11) 61.74 -0.000002 0.00 61.74
20158 266. D(H 36,C 10,C 9,N 1) -57.43 0.000001 0.00 -57.43
20159 267. D(H 36,C 10,C 9,C 12) -176.89 -0.000002 0.01 -176.89
20160 268. D(H 38,C 10,C 9,N 1) 65.33 -0.000001 0.00 65.33
20161 269. D(H 41,C 11,C 9,C 12) -64.98 0.000001 0.01 -64.98
20162 270. D(H 41,C 11,C 9,N 1) 177.16 -0.000001 0.00 177.17
20163 271. D(H 40,C 11,C 9,C 12) 54.35 0.000000 0.01 54.35
20164 272. D(H 40,C 11,C 9,C 10) 175.14 -0.000002 0.01 175.14
20165 273. D(H 40,C 11,C 9,N 1) -63.50 -0.000002 0.00 -63.50
20166 274. D(H 39,C 11,C 9,C 10) -63.30 0.000001 0.01 -63.30
20167 275. D(H 41,C 11,C 9,C 10) 55.80 -0.000001 0.01 55.81
20168 276. D(H 39,C 11,C 9,C 12) 175.91 0.000003 0.01 175.91
20169 277. D(H 39,C 11,C 9,N 1) 58.06 0.000001 0.00 58.06
20170 278. D(H 33,C 12,C 9,C 11) 62.06 -0.000001 0.00 62.06
20171 279. D(H 33,C 12,C 9,C 10) -57.93 0.000001 0.00 -57.92
20172 280. D(H 33,C 12,C 9,N 1) -179.80 -0.000002 0.00 -179.80
20173 281. D(H 35,C 12,C 9,N 1) -60.26 -0.000001 0.00 -60.25
20174 282. D(H 35,C 12,C 9,C 10) 61.62 0.000002 -0.00 61.62
20175 283. D(H 35,C 12,C 9,C 11) -178.40 0.000000 0.00 -178.39
20176 284. D(H 34,C 12,C 9,C 11) -57.70 -0.000001 0.00 -57.69
20177 285. D(H 34,C 12,C 9,C 10) -177.68 0.000000 0.00 -177.68
20178 286. D(H 34,C 12,C 9,N 1) 60.44 -0.000002 0.00 60.45
20179 287. D(C 18,N 14,B 8,C 65) -121.27 -0.000001 0.01 -121.26
20180 288. D(C 18,N 14,B 8,C 50) 2.59 0.000002 0.01 2.60
20181 289. D(C 18,N 14,B 8,N 2) 123.64 -0.000001 0.01 123.65
20182 290. D(C 15,N 14,B 8,C 65) 55.14 -0.000004 -0.01 55.14
20183 291. D(C 15,N 14,B 8,C 50) 179.00 -0.000001 -0.00 178.99
20184 292. D(C 15,N 14,B 8,N 2) -59.95 -0.000004 -0.00 -59.95
20185 293. D(N 13,C 15,N 14,C 18) -1.08 0.000002 -0.01 -1.09
20186 294. D(N 13,C 15,N 14,B 8) -178.07 0.000005 0.00 -178.06
20187 295. D(Mn 0,C 15,N 14,B 8) -6.27 0.000000 0.01 -6.26
20188 296. D(N 14,C 15,N 13,C 20) 178.64 -0.000003 0.01 178.65
20189 297. D(N 14,C 15,N 13,C 16) 0.93 -0.000007 0.01 0.94
20190 298. D(Mn 0,C 15,N 13,C 16) -165.77 -0.000007 0.01 -165.76
20191 299. D(N 14,C 15,Mn 0,C 68) 160.08 0.000015 -0.00 160.08
20192 300. D(N 14,C 15,Mn 0,C 65) -23.54 -0.000001 -0.00 -23.55
20193 301. D(N 14,C 15,Mn 0,C 43) -11.23 0.000013 -0.07 -11.30
20194 302. D(N 14,C 15,Mn 0,C 42) -114.20 -0.000014 -0.00 -114.20
20195 303. D(Mn 0,C 15,N 13,C 20) 11.94 -0.000002 0.01 11.95
20196 304. D(N 14,C 15,Mn 0,C 3) 56.66 -0.000003 -0.01 56.65
20197 305. D(N 13,C 15,Mn 0,C 68) -33.63 0.000014 0.00 -33.63
20198 306. D(N 13,C 15,Mn 0,C 65) 142.75 -0.000002 0.00 142.75
20199 307. D(Mn 0,C 15,N 14,C 18) 170.72 -0.000002 -0.01 170.71
20200 308. D(N 13,C 15,Mn 0,C 43) 155.06 0.000011 -0.06 155.00
20201 309. D(N 13,C 15,Mn 0,C 42) 52.09 -0.000016 0.00 52.09
20202 310. D(N 13,C 15,Mn 0,C 3) -137.05 -0.000004 -0.00 -137.05
20203 311. D(H 17,C 16,N 13,C 20) 1.44 -0.000003 0.00 1.44
20204 312. D(C 18,C 16,N 13,C 20) -178.52 0.000008 -0.01 -178.54
20205 313. D(C 18,C 16,N 13,C 15) -0.46 0.000010 -0.01 -0.47
20206 314. D(H 17,C 16,N 13,C 15) 179.50 -0.000001 0.00 179.50
20207 315. D(H 19,C 18,C 16,H 17) -0.66 0.000001 -0.00 -0.66
20208 316. D(H 19,C 18,C 16,N 13) 179.30 -0.000011 0.01 179.31
20209 317. D(H 19,C 18,N 14,B 8) -2.06 0.000003 -0.02 -2.08
20210 318. D(H 19,C 18,N 14,C 15) -178.73 0.000006 -0.00 -178.73
20211 319. D(N 14,C 18,C 16,N 13) -0.21 -0.000008 0.01 -0.20
20212 320. D(N 14,C 18,C 16,H 17) 179.83 0.000004 -0.01 179.82
20213 321. D(C 16,C 18,N 14,C 15) 0.83 0.000004 0.00 0.83
20214 322. D(C 16,C 18,N 14,B 8) 177.50 0.000000 -0.01 177.48
20215 323. D(C 23,C 20,N 13,C 16) 66.47 0.000002 0.00 66.47
20216 324. D(C 23,C 20,N 13,C 15) -111.09 -0.000002 0.00 -111.09
20217 325. D(C 22,C 20,N 13,C 16) -53.38 -0.000000 0.00 -53.38
20218 326. D(C 22,C 20,N 13,C 15) 129.07 -0.000004 0.00 129.07
20219 327. D(C 21,C 20,N 13,C 16) -172.78 -0.000001 0.00 -172.77
20220 328. D(C 21,C 20,N 13,C 15) 9.67 -0.000005 0.00 9.67
20221 329. D(H 32,C 21,C 20,C 23) -64.40 -0.000002 0.00 -64.40
20222 330. D(H 32,C 21,C 20,N 13) 176.14 -0.000003 0.00 176.14
20223 331. D(H 31,C 21,C 20,C 23) 54.14 -0.000001 0.00 54.14
20224 332. D(H 31,C 21,C 20,C 22) 175.50 -0.000002 0.00 175.51
20225 333. D(H 31,C 21,C 20,N 13) -65.33 -0.000001 0.00 -65.32
20226 334. D(H 30,C 21,C 20,C 23) 176.90 0.000002 0.00 176.90
20227 335. D(H 32,C 21,C 20,C 22) 56.97 -0.000004 0.00 56.97
20228 336. D(H 30,C 21,C 20,C 22) -61.73 0.000000 0.00 -61.73
20229 337. D(H 30,C 21,C 20,N 13) 57.43 0.000001 0.00 57.44
20230 338. D(H 28,C 22,C 20,C 23) 64.98 -0.000002 -0.00 64.98
20231 339. D(H 28,C 22,C 20,C 21) -55.81 -0.000004 -0.00 -55.81
20232 340. D(H 28,C 22,C 20,N 13) -177.16 0.000009 -0.01 -177.17
20233 341. D(H 27,C 22,C 20,C 23) -175.91 -0.000005 -0.01 -175.91
20234 342. D(H 27,C 22,C 20,C 21) 63.30 -0.000007 -0.00 63.30
20235 343. D(H 29,C 22,C 20,N 13) 63.50 0.000010 -0.01 63.49
20236 344. D(H 27,C 22,C 20,N 13) -58.06 0.000006 -0.01 -58.07
20237 345. D(H 29,C 22,C 20,C 23) -54.35 -0.000001 -0.01 -54.35
20238 346. D(H 29,C 22,C 20,C 21) -175.14 -0.000003 -0.00 -175.14
20239 347. D(H 26,C 23,C 20,C 22) 57.69 0.000002 -0.01 57.68
20240 348. D(H 26,C 23,C 20,C 21) 177.68 0.000008 -0.01 177.67
20241 349. D(H 26,C 23,C 20,N 13) -60.45 -0.000007 -0.00 -60.45
20242 350. D(H 25,C 23,C 20,C 22) 178.39 0.000002 -0.01 178.39
20243 351. D(H 25,C 23,C 20,C 21) -61.62 0.000007 -0.01 -61.63
20244 352. D(H 25,C 23,C 20,N 13) 60.25 -0.000007 -0.00 60.25
20245 353. D(H 24,C 23,C 20,C 22) -62.06 0.000002 -0.01 -62.07
20246 354. D(H 24,C 23,C 20,C 21) 57.92 0.000008 -0.01 57.92
20247 355. D(H 24,C 23,C 20,N 13) 179.80 -0.000007 -0.00 179.79
20248 356. D(C 50,C 48,C 47,C 55) 0.00 -0.000000 0.00 0.00
20249 357. D(C 50,C 48,C 47,H 46) -180.00 0.000004 -0.01 -180.01
20250 358. D(H 49,C 48,C 47,C 55) -180.00 -0.000002 0.00 -179.99
20251 359. D(H 49,C 48,C 47,H 46) 0.00 0.000003 -0.01 -0.00
20252 360. D(C 51,C 50,C 48,H 49) -180.00 0.000003 -0.01 -180.01
20253 361. D(B 8,C 50,C 48,H 49) -0.02 -0.000003 0.01 -0.01
20254 362. D(B 8,C 50,C 48,C 47) 179.98 -0.000005 0.01 179.99
20255 363. D(C 51,C 50,B 8,C 65) -179.97 -0.000008 0.01 -179.96
20256 364. D(C 51,C 50,B 8,N 14) 59.07 -0.000003 0.01 59.08
20257 365. D(C 51,C 50,B 8,N 2) -59.00 -0.000006 0.01 -58.98
20258 366. D(C 48,C 50,B 8,C 65) 0.05 -0.000001 -0.00 0.05
20259 367. D(C 51,C 50,C 48,C 47) 0.00 0.000002 -0.01 -0.00
20260 368. D(C 48,C 50,B 8,N 14) -120.91 0.000004 -0.00 -120.92
20261 369. D(C 48,C 50,B 8,N 2) 121.03 0.000001 -0.00 121.02
20262 370. D(C 53,C 51,C 50,C 48) -0.01 -0.000002 0.01 0.00
20263 371. D(C 53,C 51,C 50,B 8) -179.98 0.000004 -0.01 -179.99
20264 372. D(H 52,C 51,C 50,C 48) -180.00 -0.000005 0.01 -179.99
20265 373. D(H 52,C 51,C 50,B 8) 0.03 0.000001 -0.01 0.02
20266 374. D(C 55,C 53,C 51,H 52) 179.99 0.000004 -0.01 179.99
20267 375. D(C 55,C 53,C 51,C 50) 0.00 0.000001 -0.00 0.00
20268 376. D(H 54,C 53,C 51,H 52) -0.01 0.000003 -0.00 -0.01
20269 377. D(H 54,C 53,C 51,C 50) -180.00 -0.000000 0.00 -180.00
20270 378. D(H 56,C 55,C 53,H 54) -0.00 -0.000000 0.00 0.00
20271 379. D(H 56,C 55,C 53,C 51) 180.00 -0.000002 0.00 180.00
20272 380. D(C 47,C 55,C 53,H 54) 180.00 0.000002 -0.01 179.99
20273 381. D(C 47,C 55,C 53,C 51) -0.00 0.000001 -0.00 -0.00
20274 382. D(H 56,C 55,C 47,C 48) 180.00 0.000001 -0.00 180.00
20275 383. D(H 56,C 55,C 47,H 46) -0.00 -0.000003 0.01 0.00
20276 384. D(C 53,C 55,C 47,C 48) -0.00 -0.000001 0.00 0.00
20277 385. D(C 53,C 55,C 47,H 46) 180.00 -0.000006 0.01 180.01
20278 386. D(C 61,C 59,C 58,C 66) -0.04 -0.000001 0.00 -0.03
20279 387. D(C 61,C 59,C 58,H 57) 179.36 0.000000 0.00 179.36
20280 388. D(H 60,C 59,C 58,C 66) -179.80 0.000001 0.00 -179.80
20281 389. D(H 60,C 59,C 58,H 57) -0.41 0.000003 -0.00 -0.41
20282 390. D(C 63,C 61,C 59,H 60) 179.80 -0.000001 -0.00 179.80
20283 391. D(C 63,C 61,C 59,C 58) 0.04 0.000001 -0.00 0.04
20284 392. D(H 62,C 61,C 59,H 60) 0.41 -0.000003 0.00 0.41
20285 393. D(H 62,C 61,C 59,C 58) -179.36 -0.000001 0.00 -179.36
20286 394. D(C 65,C 63,C 61,H 62) 179.75 0.000001 -0.00 179.75
20287 395. D(C 65,C 63,C 61,C 59) 0.36 -0.000001 0.00 0.36
20288 396. D(H 64,C 63,C 61,H 62) -1.29 0.000005 -0.01 -1.30
20289 397. D(H 64,C 63,C 61,C 59) 179.31 0.000002 -0.01 179.30
20290 398. D(C 66,C 65,C 63,C 61) -0.71 0.000001 -0.00 -0.72
20291 399. D(B 8,C 65,C 63,H 64) -12.14 -0.000003 0.00 -12.13
20292 400. D(B 8,C 65,C 63,C 61) 166.82 0.000001 -0.00 166.82
20293 401. D(Mn 0,C 65,C 63,C 61) -103.83 0.000003 -0.00 -103.83
20294 402. D(C 66,C 65,B 8,C 50) 83.50 0.000008 -0.00 83.50
20295 403. D(C 66,C 65,B 8,N 14) -153.56 -0.000008 0.00 -153.56
20296 404. D(C 63,C 65,B 8,C 50) -83.49 0.000010 -0.00 -83.49
20297 405. D(C 63,C 65,B 8,N 14) 39.45 -0.000005 0.00 39.46
20298 406. D(C 63,C 65,B 8,N 2) 153.55 0.000006 -0.00 153.55
20299 407. D(Mn 0,C 65,B 8,C 50) -179.98 0.000013 -0.00 -179.99
20300 408. D(Mn 0,C 65,B 8,N 14) -57.04 -0.000002 0.00 -57.04
20301 409. D(Mn 0,C 65,B 8,N 2) 57.05 0.000008 -0.00 57.05
20302 410. D(C 66,C 65,Mn 0,C 43) -13.06 0.000006 -0.01 -13.07
20303 411. D(C 66,C 65,Mn 0,C 42) -105.47 0.000001 0.01 -105.46
20304 412. D(C 66,C 65,Mn 0,C 15) 164.85 0.000005 0.00 164.85
20305 413. D(C 66,C 65,Mn 0,C 3) 76.64 0.000001 -0.00 76.63
20306 414. D(C 63,C 65,Mn 0,C 43) 105.45 -0.000000 -0.01 105.44
20307 415. D(C 66,C 65,B 8,N 2) -39.46 0.000003 -0.00 -39.46
20308 416. D(C 63,C 65,Mn 0,C 42) 13.03 -0.000006 0.01 13.04
20309 417. D(C 63,C 65,Mn 0,C 15) -76.65 -0.000002 0.00 -76.65
20310 418. D(C 63,C 65,Mn 0,C 3) -164.86 -0.000005 -0.00 -164.86
20311 419. D(Mn 0,C 65,C 63,H 64) 77.21 -0.000001 0.01 77.22
20312 420. D(B 8,C 65,Mn 0,C 43) -133.80 -0.000001 -0.01 -133.81
20313 421. D(B 8,C 65,Mn 0,C 42) 133.78 -0.000007 0.01 133.79
20314 422. D(B 8,C 65,Mn 0,C 15) 44.10 -0.000003 0.00 44.10
20315 423. D(C 66,C 65,C 63,H 64) -179.67 -0.000002 0.01 -179.67
20316 424. D(B 8,C 65,Mn 0,C 3) -44.11 -0.000006 -0.00 -44.11
20317 425. D(H 67,C 66,C 65,C 63) 179.68 0.000005 -0.01 179.67
20318 426. D(H 67,C 66,C 65,B 8) 12.15 0.000007 -0.01 12.14
20319 427. D(H 67,C 66,C 65,Mn 0) -77.21 -0.000001 -0.01 -77.22
20320 428. D(C 58,C 66,C 65,C 63) 0.72 -0.000001 0.00 0.72
20321 429. D(C 58,C 66,C 65,B 8) -166.82 0.000001 0.00 -166.81
20322 430. D(C 58,C 66,C 65,Mn 0) 103.82 -0.000007 0.00 103.82
20323 431. D(H 67,C 66,C 58,C 59) -179.32 -0.000005 0.01 -179.31
20324 432. D(H 67,C 66,C 58,H 57) 1.28 -0.000007 0.01 1.29
20325 433. D(C 65,C 66,C 58,C 59) -0.36 0.000001 -0.00 -0.36
20326 434. D(C 65,C 66,C 58,H 57) -179.76 -0.000001 -0.00 -179.76
20327 435. D(O 69,C 68,C 65,C 66) -59.03 0.000001 0.01 -59.02
20328 436. D(O 69,C 68,C 65,C 63) 59.01 -0.000007 0.01 59.02
20329 437. D(O 69,C 68,C 65,B 8) 179.99 -0.000008 0.01 180.00
20330 438. D(O 69,C 68,Mn 0,C 43) -46.36 -0.000002 0.01 -46.35
20331 439. D(O 69,C 68,Mn 0,C 42) 46.36 0.000007 -0.01 46.35
20332 440. D(O 69,C 68,Mn 0,C 15) 135.13 -0.000003 -0.00 135.13
20333 441. D(O 69,C 68,Mn 0,C 3) -135.15 0.000008 0.00 -135.14
20334 ----------------------------------------------------------------------------
20335 *******************************************************
20336 *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
20337 *** (AFTER 15 CYCLES) ***
20338 *******************************************************
20339---------------------------------
20340CARTESIAN COORDINATES (ANGSTROEM)
20341---------------------------------
20342 Mn 1.167818 0.000340 0.758585
20343 N 0.674473 -2.640068 -1.206453
20344 N -0.933338 -1.252419 -0.759536
20345 C 0.404763 -1.445100 -0.576339
20346 C -0.497682 -3.168705 -1.744086
20347 H -0.516991 -4.105402 -2.275156
20348 C -1.497247 -2.299080 -1.458863
20349 H -2.549614 -2.342636 -1.687378
20350 B -1.640119 -0.000524 -0.138090
20351 C 1.942293 -3.433473 -1.354038
20352 C 3.153498 -2.650158 -0.877211
20353 C 2.129750 -3.765275 -2.844294
20354 C 1.789376 -4.717045 -0.523300
20355 N 0.672926 2.640466 -1.206407
20356 N -0.934088 1.252001 -0.759163
20357 C 0.403919 1.445451 -0.576050
20358 C -0.499582 3.168390 -1.743975
20359 H -0.519433 4.105031 -2.275128
20360 C -1.498674 2.298256 -1.458616
20361 H -2.551132 2.341168 -1.686925
20362 C 1.940272 3.434564 -1.354533
20363 C 3.152087 2.652309 -0.877554
20364 C 2.127246 3.765724 -2.844993
20365 C 1.786622 4.718452 -0.524414
20366 H 2.696731 5.321158 -0.607023
20367 H 1.625428 4.475481 0.530596
20368 H 0.943933 5.323033 -0.873836
20369 H 2.163578 2.847494 -3.440121
20370 H 3.073056 4.300855 -2.974546
20371 H 1.328712 4.402897 -3.234511
20372 H 3.249866 1.708453 -1.416980
20373 H 3.108945 2.458554 0.193499
20374 H 4.046534 3.251772 -1.073721
20375 H 2.699838 -5.319267 -0.605538
20376 H 0.947051 -5.322270 -0.872490
20377 H 1.627968 -4.473638 0.531568
20378 H 3.250751 -1.706375 -1.416916
20379 H 4.048431 -3.248989 -1.073055
20380 H 3.110066 -2.456031 0.193754
20381 H 2.165550 -2.847356 -3.439925
20382 H 1.331742 -4.403223 -3.233610
20383 H 3.075948 -4.299826 -2.973393
20384 C 1.522329 1.303954 1.957245
20385 C 1.523153 -1.303009 1.957348
20386 O 1.841164 2.115586 2.725264
20387 O 1.842467 -2.114321 2.725513
20388 H -6.290137 0.000452 1.070801
20389 C -5.566029 -0.000000 0.259487
20390 C -4.197886 0.000004 0.546372
20391 H -3.882286 0.000515 1.587400
20392 C -3.225727 -0.000738 -0.466145
20393 C -3.696625 -0.001530 -1.794670
20394 H -2.982502 -0.002357 -2.616361
20395 C -5.059272 -0.001568 -2.096152
20396 H -5.386015 -0.002262 -3.133358
20397 C -6.002542 -0.000772 -1.065548
20398 H -7.065129 -0.000847 -1.294521
20399 H -1.326000 -2.152231 4.134032
20400 C -1.333620 -1.210000 3.592967
20401 C -1.337819 -0.001260 4.291965
20402 H -1.340144 -0.001468 5.378789
20403 C -1.334133 1.207742 3.593439
20404 H -1.326903 2.149790 4.134824
20405 C -1.327014 1.202675 2.199560
20406 H -1.335717 2.149901 1.665616
20407 C -1.330828 -0.000740 1.457010
20408 C -1.326453 -1.204463 2.199089
20409 H -1.334580 -2.151456 1.664694
20410 C 2.899313 0.000947 0.435840
20411 O 4.066334 0.001358 0.395325
20412
20413----------------------------
20414CARTESIAN COORDINATES (A.U.)
20415----------------------------
20416 NO LB ZA FRAG MASS X Y Z
20417 0 Mn 25.0000 0 54.940 2.206856 0.000642 1.433518
20418 1 N 7.0000 0 14.007 1.274570 -4.989006 -2.279865
20419 2 N 7.0000 0 14.007 -1.763753 -2.366729 -1.435315
20420 3 C 6.0000 0 12.011 0.764892 -2.730843 -1.089124
20421 4 C 6.0000 0 12.011 -0.940483 -5.987985 -3.295845
20422 5 H 1.0000 0 1.008 -0.976972 -7.758086 -4.299422
20423 6 C 6.0000 0 12.011 -2.829387 -4.344631 -2.756852
20424 7 H 1.0000 0 1.008 -4.818071 -4.426940 -3.188682
20425 8 B 5.0000 0 10.810 -3.099376 -0.000991 -0.260953
20426 9 C 6.0000 0 12.011 3.670402 -6.488323 -2.558761
20427 10 C 6.0000 0 12.011 5.959248 -5.008072 -1.657688
20428 11 C 6.0000 0 12.011 4.024644 -7.115338 -5.374937
20429 12 C 6.0000 0 12.011 3.381431 -8.913923 -0.988894
20430 13 N 7.0000 0 14.007 1.271646 4.989757 -2.279779
20431 14 N 7.0000 0 14.007 -1.765171 2.365940 -1.434610
20432 15 C 6.0000 0 12.011 0.763296 2.731507 -1.088578
20433 16 C 6.0000 0 12.011 -0.944072 5.987389 -3.295634
20434 17 H 1.0000 0 1.008 -0.981586 7.757385 -4.299369
20435 18 C 6.0000 0 12.011 -2.832083 4.343074 -2.756384
20436 19 H 1.0000 0 1.008 -4.820940 4.424166 -3.187827
20437 20 C 6.0000 0 12.011 3.666582 6.490386 -2.559697
20438 21 C 6.0000 0 12.011 5.956582 5.012138 -1.658337
20439 22 C 6.0000 0 12.011 4.019912 7.116188 -5.376257
20440 23 C 6.0000 0 12.011 3.376227 8.916581 -0.990998
20441 24 H 1.0000 0 1.008 5.096083 10.055531 -1.147108
20442 25 H 1.0000 0 1.008 3.071613 8.457433 1.002682
20443 26 H 1.0000 0 1.008 1.783774 10.059074 -1.651310
20444 27 H 1.0000 0 1.008 4.088570 5.380985 -6.500886
20445 28 H 1.0000 0 1.008 5.807234 8.127438 -5.621078
20446 29 H 1.0000 0 1.008 2.510903 8.320269 -6.112341
20447 30 H 1.0000 0 1.008 6.141357 3.228508 -2.677704
20448 31 H 1.0000 0 1.008 5.875055 4.645994 0.365660
20449 32 H 1.0000 0 1.008 7.646841 6.144958 -2.029039
20450 33 H 1.0000 0 1.008 5.101955 -10.051959 -1.144301
20451 34 H 1.0000 0 1.008 1.789668 -10.057633 -1.648768
20452 35 H 1.0000 0 1.008 3.076414 -8.453950 1.004518
20453 36 H 1.0000 0 1.008 6.143030 -3.224582 -2.677584
20454 37 H 1.0000 0 1.008 7.650425 -6.139700 -2.027779
20455 38 H 1.0000 0 1.008 5.877173 -4.641227 0.366143
20456 39 H 1.0000 0 1.008 4.092297 -5.380722 -6.500515
20457 40 H 1.0000 0 1.008 2.516627 -8.320886 -6.110638
20458 41 H 1.0000 0 1.008 5.812699 -8.125493 -5.618898
20459 42 C 6.0000 0 12.011 2.876785 2.464117 3.698657
20460 43 C 6.0000 0 12.011 2.878343 -2.462330 3.698851
20461 44 O 8.0000 0 15.999 3.479295 3.997878 5.150004
20462 45 O 8.0000 0 15.999 3.481758 -3.995488 5.150472
20463 46 H 1.0000 0 1.008 -11.886636 0.000855 2.023521
20464 47 C 6.0000 0 12.011 -10.518271 -0.000000 0.490360
20465 48 C 6.0000 0 12.011 -7.932855 0.000008 1.032493
20466 49 H 1.0000 0 1.008 -7.336458 0.000973 2.999751
20467 50 C 6.0000 0 12.011 -6.095740 -0.001395 -0.880886
20468 51 C 6.0000 0 12.011 -6.985610 -0.002892 -3.391435
20469 52 H 1.0000 0 1.008 -5.636112 -0.004454 -4.944206
20470 53 C 6.0000 0 12.011 -9.560638 -0.002963 -3.961153
20471 54 H 1.0000 0 1.008 -10.178093 -0.004275 -5.921189
20472 55 C 6.0000 0 12.011 -11.343161 -0.001459 -2.013593
20473 56 H 1.0000 0 1.008 -13.351159 -0.001600 -2.446290
20474 57 H 1.0000 0 1.008 -2.505778 -4.067126 7.812188
20475 58 C 6.0000 0 12.011 -2.520177 -2.286569 6.789723
20476 59 C 6.0000 0 12.011 -2.528111 -0.002381 8.110638
20477 60 H 1.0000 0 1.008 -2.532505 -0.002775 10.164438
20478 61 C 6.0000 0 12.011 -2.521146 2.282302 6.790617
20479 62 H 1.0000 0 1.008 -2.507484 4.062514 7.813686
20480 63 C 6.0000 0 12.011 -2.507693 2.272726 4.156565
20481 64 H 1.0000 0 1.008 -2.524139 4.062725 3.147558
20482 65 C 6.0000 0 12.011 -2.514900 -0.001398 2.753350
20483 66 C 6.0000 0 12.011 -2.506632 -2.276105 4.155676
20484 67 H 1.0000 0 1.008 -2.521990 -4.065664 3.145816
20485 68 C 6.0000 0 12.011 5.478908 0.001790 0.823618
20486 69 O 8.0000 0 15.999 7.684258 0.002566 0.747057
20487
20488--------------------------------
20489INTERNAL COORDINATES (ANGSTROEM)
20490--------------------------------
20491 Mn 0 0 0 0.000000000000 0.00000000 0.00000000
20492 N 1 0 0 3.328140016178 0.00000000 0.00000000
20493 N 2 1 0 2.170336679339 58.73358751 0.00000000
20494 C 3 2 1 1.364258542905 37.88380692 5.71791683
20495 C 2 1 3 1.393719963007 130.79469696 351.62094548
20496 H 5 2 1 1.076944438660 122.35807970 187.39709259
20497 C 5 2 1 1.355260243962 107.20110687 7.37269368
20498 H 7 5 2 1.077771415589 130.51186258 180.68341946
20499 B 3 2 1 1.566197595446 157.98357561 1.17632675
20500 C 2 1 3 1.502876934602 110.59527078 179.95418460
20501 C 10 2 1 1.519198881541 111.68751442 345.61520342
20502 C 10 2 1 1.538212078253 108.16913579 226.21783180
20503 C 10 2 1 1.536576641898 107.69521567 106.37030994
20504 N 1 2 3 3.328119002747 104.99346470 295.96577027
20505 N 9 3 2 1.566215626218 106.16818882 63.18102253
20506 C 15 9 3 1.364264357412 120.15130657 300.04799142
20507 C 14 1 2 1.393720500662 130.79177122 72.41516123
20508 H 17 14 1 1.076947490347 122.35598482 172.60959165
20509 C 17 14 1 1.355266888773 107.20404099 352.63314400
20510 H 19 17 14 1.077791064940 130.51897780 179.31024268
20511 C 14 1 2 1.502896823216 110.60662237 244.09901496
20512 C 21 14 1 1.519187448228 111.69322049 14.35956960
20513 C 21 14 1 1.538211630765 108.16513912 133.75605407
20514 C 21 14 1 1.536578299652 107.69309221 253.60107018
20515 H 24 21 14 1.094704147171 109.64088162 179.79365614
20516 H 24 21 14 1.094561500393 110.48540757 60.25084744
20517 H 24 21 14 1.094412925660 111.47448578 299.54816489
20518 H 23 21 14 1.094825773207 110.49822015 301.93423474
20519 H 23 21 14 1.094397314241 108.96705582 182.82825170
20520 H 23 21 14 1.093329296244 112.45119235 63.49373239
20521 H 22 21 14 1.091515237260 111.19553830 57.43557446
20522 H 22 21 14 1.089291978309 111.63606239 294.67555217
20523 H 22 21 14 1.094473139439 108.27552839 176.14016337
20524 H 13 10 2 1.094703640262 109.64306012 180.20407296
20525 H 13 10 2 1.094414010792 111.47228124 60.44833583
20526 H 13 10 2 1.094552942172 110.48431527 299.74735134
20527 H 11 10 2 1.091542805138 111.20201095 302.57215448
20528 H 11 10 2 1.094467014386 108.27857516 183.86833899
20529 H 11 10 2 1.089282972165 111.63483383 65.33035502
20530 H 12 10 2 1.094820604465 110.50046334 58.06037086
20531 H 12 10 2 1.093326170418 112.45118685 296.49933707
20532 H 12 10 2 1.094395629741 108.96618267 177.16712937
20533 C 1 2 3 1.806066202045 173.51517727 130.69717461
20534 C 1 2 3 1.806104300711 81.28813070 117.63158016
20535 O 43 1 44 1.162004969791 175.32632554 68.19755922
20536 O 44 1 2 1.162009482741 175.32686911 110.41349161
20537 H 9 3 2 4.804590239807 122.46284225 210.93225066
20538 C 47 9 3 1.087457259484 33.67779046 288.72277946
20539 C 48 47 9 1.397898125454 119.90656988 0.00000000
20540 H 49 48 47 1.087815631774 118.70801023 0.00000000
20541 C 49 48 47 1.403668043025 121.99234145 179.99176563
20542 C 51 49 48 1.409512606373 116.64796620 0.00000000
20543 H 52 51 49 1.088645246946 119.48946107 180.01402590
20544 C 52 51 49 1.395599077602 121.99253233 0.00000000
20545 H 54 52 51 1.087455053162 119.96113294 180.00433941
20546 C 48 47 9 1.395084583932 120.01700997 179.99196685
20547 H 56 48 47 1.086977391617 120.39422469 0.00000000
20548 H 46 44 1 3.467643000840 91.43626748 153.26619208
20549 C 58 46 44 1.086557502002 78.15063459 342.17609394
20550 C 59 58 46 1.396305498971 120.09412244 249.28010592
20551 H 60 59 58 1.086826546583 120.02940745 359.59338058
20552 C 60 59 58 1.396294205675 119.94098604 179.36167007
20553 H 62 60 59 1.086555898223 120.09675345 180.63889711
20554 C 62 60 59 1.393907380376 119.81007317 0.03529533
20555 H 64 62 60 1.087386571990 119.19714790 179.30449712
20556 C 64 62 60 1.414072443419 121.88284036 0.35739250
20557 C 59 58 46 1.393907258971 120.09008609 68.67297852
20558 H 67 59 58 1.087400847753 119.20486553 1.29042300
20559 C 1 2 3 1.761318087455 92.16670182 203.14511693
20560 O 69 1 2 1.167723889524 171.42971042 232.54861649
20561
20562---------------------------
20563INTERNAL COORDINATES (A.U.)
20564---------------------------
20565 Mn 0 0 0 0.000000000000 0.00000000 0.00000000
20566 N 1 0 0 6.289273165921 0.00000000 0.00000000
20567 N 2 1 0 4.101341942354 58.73358751 0.00000000
20568 C 3 2 1 2.578075021952 37.88380692 5.71791683
20569 C 2 1 3 2.633749037462 130.79469696 351.62094548
20570 H 5 2 1 2.035130050517 122.35807970 187.39709259
20571 C 5 2 1 2.561070701280 107.20110687 7.37269368
20572 H 7 5 2 2.036692810431 130.51186258 180.68341946
20573 B 3 2 1 2.959684526999 157.98357561 1.17632675
20574 C 2 1 3 2.840025819384 110.59527078 179.95418460
20575 C 10 2 1 2.870869829072 111.68751442 345.61520342
20576 C 10 2 1 2.906799563789 108.16913579 226.21783180
20577 C 10 2 1 2.903709036968 107.69521567 106.37030994
20578 N 1 2 3 6.289233456290 104.99346470 295.96577027
20579 N 9 3 2 2.959718600219 106.16818882 63.18102253
20580 C 15 9 3 2.578086009779 120.15130657 300.04799142
20581 C 14 1 2 2.633750053483 130.79177122 72.41516123
20582 H 17 14 1 2.035135817369 122.35598482 172.60959165
20583 C 17 14 1 2.561083258152 107.20404099 352.63314400
20584 H 19 17 14 2.036729942324 130.51897780 179.31024268
20585 C 14 1 2 2.840063403418 110.60662237 244.09901496
20586 C 21 14 1 2.870848223241 111.69322049 14.35956960
20587 C 21 14 1 2.906798718159 108.16513912 133.75605407
20588 C 21 14 1 2.903712169668 107.69309221 253.60107018
20589 H 24 21 14 2.068691035822 109.64088162 179.79365614
20590 H 24 21 14 2.068421472476 110.48540757 60.25084744
20591 H 24 21 14 2.068140706922 111.47448578 299.54816489
20592 H 23 21 14 2.068920875720 110.49822015 301.93423474
20593 H 23 21 14 2.068111205615 108.96705582 182.82825170
20594 H 23 21 14 2.066092944093 112.45119235 63.49373239
20595 H 22 21 14 2.062664869424 111.19553830 57.43557446
20596 H 22 21 14 2.058463518881 111.63606239 294.67555217
20597 H 22 21 14 2.068254494474 108.27552839 176.14016337
20598 H 13 10 2 2.068690077902 109.64306012 180.20407296
20599 H 13 10 2 2.068142757523 111.47228124 60.44833583
20600 H 13 10 2 2.068405299783 110.48431527 299.74735134
20601 H 11 10 2 2.062716965163 111.20201095 302.57215448
20602 H 11 10 2 2.068242919800 108.27857516 183.86833899
20603 H 11 10 2 2.058446499735 111.63483383 65.33035502
20604 H 12 10 2 2.068911108213 110.50046334 58.06037086
20605 H 12 10 2 2.066087037138 112.45118685 296.49933707
20606 H 12 10 2 2.068108022370 108.96618267 177.16712937
20607 C 1 2 3 3.412970501596 173.51517727 130.69717461
20608 C 1 2 3 3.413042497642 81.28813070 117.63158016
20609 O 43 1 44 2.195871159160 175.32632554 68.19755922
20610 O 44 1 2 2.195879687399 175.32686911 110.41349161
20611 H 9 3 2 9.079359738946 122.46284225 210.93225066
20612 C 47 9 3 2.054996402770 33.67779046 288.72277946
20613 C 48 47 9 2.641644620229 119.90656988 0.00000000
20614 H 49 48 47 2.055673628252 118.70801023 0.00000000
20615 C 49 48 47 2.652548184254 121.99234145 179.99176563
20616 C 51 49 48 2.663592808355 116.64796620 0.00000000
20617 H 52 51 49 2.057241373723 119.48946107 180.01402590
20618 C 52 51 49 2.637300049421 121.99253233 0.00000000
20619 H 54 52 51 2.054992233425 119.96113294 180.00433941
20620 C 48 47 9 2.636327797288 120.01700997 179.99196685
20621 H 56 48 47 2.054089583920 120.39422469 0.00000000
20622 H 46 44 1 6.552895601797 91.43626748 153.26619208
20623 C 58 46 44 2.053296107542 78.15063459 342.17609394
20624 C 59 58 46 2.638634992343 120.09412244 249.28010592
20625 H 60 59 58 2.053804528117 120.02940745 359.59338058
20626 C 60 59 58 2.638613651106 119.94098604 179.36167007
20627 H 62 60 59 2.053293076838 120.09675345 180.63889711
20628 C 62 60 59 2.634103204962 119.81007317 0.03529533
20629 H 64 62 60 2.054862822764 119.19714790 179.30449712
20630 C 64 62 60 2.672209651587 121.88284036 0.35739250
20631 C 59 58 46 2.634102975540 120.09008609 68.67297852
20632 H 67 59 58 2.054889800046 119.20486553 1.29042300
20633 C 1 2 3 3.328408820011 92.16670182 203.14511693
20634 O 69 1 2 2.206678351238 171.42971042 232.54861649
20635
20636---------------------
20637BASIS SET INFORMATION
20638---------------------
20639There are 6 groups of distinct atoms
20640
20641 Group 1 Type Mn : 17s11p7d1f contracted to 6s4p4d1f pattern {842111/6311/4111/1}
20642 Group 2 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
20643 Group 3 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
20644 Group 4 Type H : 5s1p contracted to 3s1p pattern {311/1}
20645 Group 5 Type B : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
20646 Group 6 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
20647
20648Atom 0Mn basis set group => 1
20649Atom 1N basis set group => 2
20650Atom 2N basis set group => 2
20651Atom 3C basis set group => 3
20652Atom 4C basis set group => 3
20653Atom 5H basis set group => 4
20654Atom 6C basis set group => 3
20655Atom 7H basis set group => 4
20656Atom 8B basis set group => 5
20657Atom 9C basis set group => 3
20658Atom 10C basis set group => 3
20659Atom 11C basis set group => 3
20660Atom 12C basis set group => 3
20661Atom 13N basis set group => 2
20662Atom 14N basis set group => 2
20663Atom 15C basis set group => 3
20664Atom 16C basis set group => 3
20665Atom 17H basis set group => 4
20666Atom 18C basis set group => 3
20667Atom 19H basis set group => 4
20668Atom 20C basis set group => 3
20669Atom 21C basis set group => 3
20670Atom 22C basis set group => 3
20671Atom 23C basis set group => 3
20672Atom 24H basis set group => 4
20673Atom 25H basis set group => 4
20674Atom 26H basis set group => 4
20675Atom 27H basis set group => 4
20676Atom 28H basis set group => 4
20677Atom 29H basis set group => 4
20678Atom 30H basis set group => 4
20679Atom 31H basis set group => 4
20680Atom 32H basis set group => 4
20681Atom 33H basis set group => 4
20682Atom 34H basis set group => 4
20683Atom 35H basis set group => 4
20684Atom 36H basis set group => 4
20685Atom 37H basis set group => 4
20686Atom 38H basis set group => 4
20687Atom 39H basis set group => 4
20688Atom 40H basis set group => 4
20689Atom 41H basis set group => 4
20690Atom 42C basis set group => 3
20691Atom 43C basis set group => 3
20692Atom 44O basis set group => 6
20693Atom 45O basis set group => 6
20694Atom 46H basis set group => 4
20695Atom 47C basis set group => 3
20696Atom 48C basis set group => 3
20697Atom 49H basis set group => 4
20698Atom 50C basis set group => 3
20699Atom 51C basis set group => 3
20700Atom 52H basis set group => 4
20701Atom 53C basis set group => 3
20702Atom 54H basis set group => 4
20703Atom 55C basis set group => 3
20704Atom 56H basis set group => 4
20705Atom 57H basis set group => 4
20706Atom 58C basis set group => 3
20707Atom 59C basis set group => 3
20708Atom 60H basis set group => 4
20709Atom 61C basis set group => 3
20710Atom 62H basis set group => 4
20711Atom 63C basis set group => 3
20712Atom 64H basis set group => 4
20713Atom 65C basis set group => 3
20714Atom 66C basis set group => 3
20715Atom 67H basis set group => 4
20716Atom 68C basis set group => 3
20717Atom 69O basis set group => 6
20718-------------------------------
20719AUXILIARY BASIS SET INFORMATION
20720-------------------------------
20721There are 6 groups of distinct atoms
20722
20723 Group 1 Type Mn : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111}
20724 Group 2 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
20725 Group 3 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
20726 Group 4 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
20727 Group 5 Type B : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
20728 Group 6 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
20729
20730Atom 0Mn basis set group => 1
20731Atom 1N basis set group => 2
20732Atom 2N basis set group => 2
20733Atom 3C basis set group => 3
20734Atom 4C basis set group => 3
20735Atom 5H basis set group => 4
20736Atom 6C basis set group => 3
20737Atom 7H basis set group => 4
20738Atom 8B basis set group => 5
20739Atom 9C basis set group => 3
20740Atom 10C basis set group => 3
20741Atom 11C basis set group => 3
20742Atom 12C basis set group => 3
20743Atom 13N basis set group => 2
20744Atom 14N basis set group => 2
20745Atom 15C basis set group => 3
20746Atom 16C basis set group => 3
20747Atom 17H basis set group => 4
20748Atom 18C basis set group => 3
20749Atom 19H basis set group => 4
20750Atom 20C basis set group => 3
20751Atom 21C basis set group => 3
20752Atom 22C basis set group => 3
20753Atom 23C basis set group => 3
20754Atom 24H basis set group => 4
20755Atom 25H basis set group => 4
20756Atom 26H basis set group => 4
20757Atom 27H basis set group => 4
20758Atom 28H basis set group => 4
20759Atom 29H basis set group => 4
20760Atom 30H basis set group => 4
20761Atom 31H basis set group => 4
20762Atom 32H basis set group => 4
20763Atom 33H basis set group => 4
20764Atom 34H basis set group => 4
20765Atom 35H basis set group => 4
20766Atom 36H basis set group => 4
20767Atom 37H basis set group => 4
20768Atom 38H basis set group => 4
20769Atom 39H basis set group => 4
20770Atom 40H basis set group => 4
20771Atom 41H basis set group => 4
20772Atom 42C basis set group => 3
20773Atom 43C basis set group => 3
20774Atom 44O basis set group => 6
20775Atom 45O basis set group => 6
20776Atom 46H basis set group => 4
20777Atom 47C basis set group => 3
20778Atom 48C basis set group => 3
20779Atom 49H basis set group => 4
20780Atom 50C basis set group => 3
20781Atom 51C basis set group => 3
20782Atom 52H basis set group => 4
20783Atom 53C basis set group => 3
20784Atom 54H basis set group => 4
20785Atom 55C basis set group => 3
20786Atom 56H basis set group => 4
20787Atom 57H basis set group => 4
20788Atom 58C basis set group => 3
20789Atom 59C basis set group => 3
20790Atom 60H basis set group => 4
20791Atom 61C basis set group => 3
20792Atom 62H basis set group => 4
20793Atom 63C basis set group => 3
20794Atom 64H basis set group => 4
20795Atom 65C basis set group => 3
20796Atom 66C basis set group => 3
20797Atom 67H basis set group => 4
20798Atom 68C basis set group => 3
20799Atom 69O basis set group => 6
20800
20801
20802 ************************************************************
20803 * Program running with 16 parallel MPI-processes *
20804 * working on a common directory *
20805 ************************************************************
20806------------------------------------------------------------------------------
20807 ORCA GTO INTEGRAL CALCULATION
20808 -- RI-GTO INTEGRALS CHOSEN --
20809------------------------------------------------------------------------------
20810
20811 BASIS SET STATISTICS AND STARTUP INFO
20812
20813Gaussian basis set:
20814 # of primitive gaussian shells ... 968
20815 # of primitive gaussian functions ... 2050
20816 # of contracted shells ... 550
20817 # of contracted basis functions ... 1384
20818 Highest angular momentum ... 3
20819 Maximum contraction depth ... 8
20820Auxiliary gaussian basis set:
20821 # of primitive gaussian shells ... 1179
20822 # of primitive gaussian functions ... 3209
20823 # of contracted shells ... 738
20824 # of contracted aux-basis functions ... 2254
20825 Highest angular momentum ... 4
20826 Maximum contraction depth ... 12
20827Ratio of auxiliary to basis functions ... 1.63
20828Integral package used ... LIBINT
20829 One Electron integrals ... done
20830 Ordering auxiliary basis shells ... done
20831 Integral threshhold Thresh ... 2.500e-11
20832 Primitive cut-off TCut ... 2.500e-12
20833 Pre-screening matrix ... done
20834 Shell pair data ...
20835 Ordering of the shell pairs ... done ( 0.023 sec) 98120 of 151525 pairs
20836 Determination of significant pairs ... done ( 0.001 sec)
20837 Creation of shell pair data ... done ( 0.018 sec)
20838 Storage of shell pair data ... done ( 0.009 sec)
20839 Shell pair data done in ( 0.051 sec)
20840 Computing two index integrals ... done
20841 Cholesky decomposition of the V-matrix ... done
20842
20843
20844Timings:
20845 Total evaluation time ... 3.825 sec ( 0.064 min)
20846 One electron matrix time ... 1.657 sec ( 0.028 min) = 43.3%
20847 Schwartz matrix evaluation time ... 1.580 sec ( 0.026 min) = 41.3%
20848 Two index repulsion integral time ... 0.214 sec ( 0.004 min) = 5.6%
20849 Cholesky decomposition of V ... 0.296 sec ( 0.005 min) = 7.7%
20850 Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0%
20851
20852
20853
20854 ************************************************************
20855 * Program running with 16 parallel MPI-processes *
20856 * working on a common directory *
20857 ************************************************************
20858-------------------------------------------------------------------------------
20859 ORCA SCF
20860-------------------------------------------------------------------------------
20861
20862------------
20863SCF SETTINGS
20864------------
20865Hamiltonian:
20866 Density Functional Method .... DFT(GTOs)
20867 Exchange Functional Exchange .... TPSS
20868 Correlation Functional Correlation .... TPSS
20869 LDA part of GGA corr. LDAOpt .... PW91-LDA
20870 Gradients option PostSCFGGA .... off
20871 NL short-range parameter .... 5.000000
20872 RI-approximation to the Coulomb term is turned on
20873 Number of auxiliary basis functions .... 2254
20874
20875
20876General Settings:
20877 Integral files IntName .... MnCO3_tBuNHC_Ph_THF_optfreq
20878 Hartree-Fock type HFTyp .... RHF
20879 Total Charge Charge .... 0
20880 Multiplicity Mult .... 1
20881 Number of Electrons NEL .... 288
20882 Basis Dimension Dim .... 1384
20883 Nuclear Repulsion ENuc .... 5175.9647537331 Eh
20884
20885Convergence Acceleration:
20886 DIIS CNVDIIS .... on
20887 Start iteration DIISMaxIt .... 12
20888 Startup error DIISStart .... 0.200000
20889 # of expansion vecs DIISMaxEq .... 5
20890 Bias factor DIISBfac .... 1.050
20891 Max. coefficient DIISMaxC .... 10.000
20892 Newton-Raphson CNVNR .... off
20893 SOSCF CNVSOSCF .... off
20894 Level Shifting CNVShift .... on
20895 Level shift para. LevelShift .... 0.2500
20896 Turn off err/grad. ShiftErr .... 0.0010
20897 Zerner damping CNVZerner .... off
20898 Static damping CNVDamp .... on
20899 Fraction old density DampFac .... 0.7000
20900 Max. Damping (<1) DampMax .... 0.9800
20901 Min. Damping (>=0) DampMin .... 0.0000
20902 Turn off err/grad. DampErr .... 0.1000
20903 Fernandez-Rico CNVRico .... off
20904
20905SCF Procedure:
20906 Maximum # iterations MaxIter .... 125
20907 SCF integral mode SCFMode .... Direct
20908 Integral package .... LIBINT
20909 Reset frequeny DirectResetFreq .... 20
20910 Integral Threshold Thresh .... 2.500e-11 Eh
20911 Primitive CutOff TCut .... 2.500e-12 Eh
20912
20913Convergence Tolerance:
20914 Convergence Check Mode ConvCheckMode .... Total+1el-Energy
20915 Convergence forced ConvForced .... 0
20916 Energy Change TolE .... 1.000e-08 Eh
20917 1-El. energy change .... 1.000e-05 Eh
20918 DIIS Error TolErr .... 5.000e-07
20919
20920
20921Diagonalization of the overlap matrix:
20922Smallest eigenvalue ... 4.364e-06
20923Time for diagonalization ... 0.306 sec
20924Threshold for overlap eigenvalues ... 1.000e-08
20925Number of eigenvalues below threshold ... 0
20926Time for construction of square roots ... 0.275 sec
20927Total time needed ... 0.589 sec
20928
20929---------------------
20930INITIAL GUESS: MOREAD
20931---------------------
20932Guess MOs are being read from file: MnCO3_tBuNHC_Ph_THF_optfreq.gbw
20933Input Geometry matches current geometry (good)
20934Input basis set matches current basis set (good)
20935MOs were renormalized
20936MOs were reorthogonalized (Cholesky)
20937 ------------------
20938 INITIAL GUESS DONE ( 1.4 sec)
20939 ------------------
20940-------------------
20941DFT GRID GENERATION
20942-------------------
20943
20944General Integration Accuracy IntAcc ... 5.010
20945Radial Grid Type RadialGrid ... Gauss-Chebyshev
20946Angular Grid (max. acc.) AngularGrid ... Lebedev-434
20947Angular grid pruning method GridPruning ... 3 (G Style)
20948Weight generation scheme WeightScheme... Becke
20949Basis function cutoff BFCut ... 1.0000e-11
20950Integration weight cutoff WCut ... 1.0000e-14
20951Grids for H and He will be reduced by one unit
20952
20953# of grid points (after initial pruning) ... 625848 ( 0.0 sec)
20954# of grid points (after weights+screening) ... 521448 ( 1.6 sec)
20955nearest neighbour list constructed ... 0.0 sec
20956Grid point re-assignment to atoms done ... 0.1 sec
20957Grid point division into batches done ... 3.2 sec
20958Reduced shell lists constructed in 4.6 sec
20959
20960Total number of grid points ... 521448
20961Total number of batches ... 8187
20962Average number of points per batch ... 63
20963Average number of grid points per atom ... 7449
20964Average number of shells per batch ... 273.42 (49.71%)
20965Average number of basis functions per batch ... 682.04 (49.28%)
20966Average number of large shells per batch ... 177.33 (64.86%)
20967Average number of large basis fcns per batch ... 439.34 (64.42%)
20968Maximum spatial batch extension ... 7.29, 16.12, 11.27 au
20969Average spatial batch extension ... 0.06, 0.06, 0.06 au
20970
20971Time for grid setup = 6.351 sec
20972
20973
20974------------------------------------------------------------------------------
20975 CPCM SOLVATION MODEL
20976------------------------------------------------------------------------------
20977CPCM parameters:
20978 Epsilon ... 7.2500
20979 Refrac ... 1.4070
20980 Rsolv ... 1.3000
20981 Surface type ... GEPOL SES
20982 Epsilon function type ... CPCM
20983Solvent: ... THF
20984SMD-CDS solvent descriptors:
20985 Soln ... 1.4050
20986 Soln25 ... 1.4044
20987 Sola ... 0.0000
20988 Solb ... 0.4800
20989 Solg ... 39.4400
20990 Solc ... 0.0000
20991 Solh ... 0.0000
20992Radii:
20993 Radius for Mn used is 3.7228 Bohr (= 1.9700 Ang.)
20994 Radius for N used is 3.5716 Bohr (= 1.8900 Ang.)
20995 Radius for C used is 3.4960 Bohr (= 1.8500 Ang.)
20996 Radius for H used is 2.2677 Bohr (= 1.2000 Ang.)
20997 Radius for B used is 3.6283 Bohr (= 1.9200 Ang.)
20998 Radius for O used is 4.3350 Bohr (= 2.2940 Ang.)
20999Calculating surface ... done! ( 0.5s)
21000GEPOL surface points ... 2432
21001GEPOL Volume ... 4158.7191
21002GEPOL Surface-area ... 1710.3926
21003Calculating surface distance matrix ... done! ( 0.1s)
21004Performing Cholesky decomposition & store ... done! ( 0.3s)
21005Overall time for CPCM initialization ... 0.9s
21006--------------
21007SCF ITERATIONS
21008--------------
21009ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
21010 *** Starting incremental Fock matrix formation ***
21011 0 -2745.9934981191 0.000000000000 0.00043391 0.00000151 0.0004677 0.7000
21012 1 -2745.9934985371 -0.000000417991 0.00029601 0.00000132 0.0003598 0.7000
21013 ***Turning on DIIS***
21014 2 -2745.9934988707 -0.000000333618 0.00070944 0.00000400 0.0002609 0.0000
21015 3 -2745.9934995201 -0.000000649438 0.00039922 0.00000143 0.0000231 0.0000
21016 4 -2745.9934994687 0.000000051458 0.00008179 0.00000034 0.0001558 0.0000
21017 5 -2745.9934995746 -0.000000105917 0.00024360 0.00000102 0.0001180 0.0000
21018 6 -2745.9934995931 -0.000000018515 0.00031835 0.00000141 0.0000218 0.0000
21019 7 -2745.9934995709 0.000000022173 0.00020834 0.00000124 0.0000094 0.0000
21020 8 -2745.9934994081 0.000000162848 0.00015759 0.00000078 0.0000022 0.0000
21021 9 -2745.9934995300 -0.000000121906 0.00015962 0.00000075 0.0000010 0.0000
21022 ***DIIS convergence achieved***
21023
21024 *****************************************************
21025 * SUCCESS *
21026 * SCF CONVERGED AFTER 10 CYCLES *
21027 *****************************************************
21028
21029
21030SMD CDS free energy correction energy : -8.13500 Kcal/mol
21031Total Energy after SMD CDS correction = -2746.006463513 Eh
21032
21033----------------
21034TOTAL SCF ENERGY
21035----------------
21036
21037Total Energy : -2746.00646351 Eh -74722.63470 eV
21038
21039Components:
21040Nuclear Repulsion : 5175.96475373 Eh 140845.16138 eV
21041Electronic Energy : -7921.97121725 Eh -215567.79608 eV
21042One Electron Energy: -14064.42521705 Eh -382712.46688 eV
21043Two Electron Energy: 6142.45399981 Eh 167144.67081 eV
21044CPCM Dielectric : -0.01979355 Eh -0.53861 eV
21045SMD CDS (Gcds) : -0.01296395 Eh -0.35277 eV
21046
21047Virial components:
21048Potential Energy : -5482.84786224 Eh -149195.87530 eV
21049Kinetic Energy : 2736.84139873 Eh 74473.24061 eV
21050Virial Ratio : 2.00334877
21051
21052
21053DFT components:
21054N(Alpha) : 143.999912923663 electrons
21055N(Beta) : 143.999912923663 electrons
21056N(Total) : 287.999825847326 electrons
21057E(X) : -269.618663055147 Eh
21058E(C) : -9.956167107006 Eh
21059E(XC) : -279.574830162154 Eh
21060CPCM Solvation Model Properties:
21061Surface-charge : -0.06222902
21062Charge-correction : 0.00019000 Eh 0.00517 eV
21063Free-energy (cav+disp) : 0.00726784 Eh 0.19777 eV
21064Corrected G(solv) : -2745.99900568 Eh -74722.43176 eV
21065
21066---------------
21067SCF CONVERGENCE
21068---------------
21069
21070 Last Energy change ... -3.6964e-08 Tolerance : 1.0000e-08
21071 Last MAX-Density change ... 1.3087e-04 Tolerance : 1.0000e-07
21072 Last RMS-Density change ... 4.0741e-07 Tolerance : 5.0000e-09
21073 Last DIIS Error ... 3.0492e-07 Tolerance : 5.0000e-07
21074
21075 **** THE GBW FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.gbw) ****
21076 **** DENSITY FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.scfp.tmp) ****
21077 **** ENERGY FILE WAS UPDATED (MnCO3_tBuNHC_Ph_THF_optfreq.en.tmp) ****
21078----------------
21079ORBITAL ENERGIES
21080----------------
21081
21082 NO OCC E(Eh) E(eV)
21083 0 2.0000 -234.667849 -6385.6368
21084 1 2.0000 -26.953715 -733.4479
21085 2 2.0000 -23.047590 -627.1568
21086 3 2.0000 -23.045096 -627.0889
21087 4 2.0000 -23.044100 -627.0618
21088 5 2.0000 -18.931966 -515.1650
21089 6 2.0000 -18.931964 -515.1649
21090 7 2.0000 -18.921912 -514.8914
21091 8 2.0000 -14.151003 -385.0684
21092 9 2.0000 -14.150997 -385.0682
21093 10 2.0000 -14.117004 -384.1432
21094 11 2.0000 -14.116994 -384.1429
21095 12 2.0000 -10.069342 -274.0007
21096 13 2.0000 -10.069339 -274.0006
21097 14 2.0000 -10.065060 -273.8842
21098 15 2.0000 -10.039774 -273.1961
21099 16 2.0000 -10.039761 -273.1958
21100 17 2.0000 -10.026271 -272.8287
21101 18 2.0000 -10.026260 -272.8284
21102 19 2.0000 -10.005685 -272.2685
21103 20 2.0000 -10.005676 -272.2683
21104 21 2.0000 -10.004018 -272.2232
21105 22 2.0000 -10.004012 -272.2230
21106 23 2.0000 -9.990180 -271.8466
21107 24 2.0000 -9.989391 -271.8251
21108 25 2.0000 -9.989347 -271.8239
21109 26 2.0000 -9.984963 -271.7046
21110 27 2.0000 -9.984946 -271.7042
21111 28 2.0000 -9.981639 -271.6142
21112 29 2.0000 -9.981054 -271.5983
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22056 973 0.0000 3.236945 88.0817
22057 974 0.0000 3.239132 88.1413
22058 975 0.0000 3.244095 88.2763
22059 976 0.0000 3.245619 88.3178
22060 977 0.0000 3.250534 88.4515
22061 978 0.0000 3.254814 88.5680
22062 979 0.0000 3.257064 88.6292
22063 980 0.0000 3.265660 88.8631
22064 981 0.0000 3.266778 88.8936
22065 982 0.0000 3.268055 88.9283
22066 983 0.0000 3.272435 89.0475
22067 984 0.0000 3.277006 89.1719
22068 985 0.0000 3.278684 89.2175
22069 986 0.0000 3.280374 89.2635
22070 987 0.0000 3.290806 89.5474
22071 988 0.0000 3.293941 89.6327
22072 989 0.0000 3.300922 89.8226
22073 990 0.0000 3.303216 89.8851
22074 991 0.0000 3.310485 90.0829
22075 992 0.0000 3.311053 90.0983
22076 993 0.0000 3.311828 90.1194
22077 994 0.0000 3.313164 90.1558
22078 995 0.0000 3.318304 90.2956
22079 996 0.0000 3.320529 90.3562
22080 997 0.0000 3.326171 90.5097
22081 998 0.0000 3.330511 90.6278
22082 999 0.0000 3.336469 90.7899
22083 1000 0.0000 3.337757 90.8250
22084 1001 0.0000 3.340622 90.9029
22085 1002 0.0000 3.347056 91.0780
22086 1003 0.0000 3.351076 91.1874
22087 1004 0.0000 3.355670 91.3124
22088 1005 0.0000 3.360008 91.4305
22089 1006 0.0000 3.362982 91.5114
22090 1007 0.0000 3.364790 91.5606
22091 1008 0.0000 3.367621 91.6376
22092 1009 0.0000 3.370619 91.7192
22093 1010 0.0000 3.373250 91.7908
22094 1011 0.0000 3.374871 91.8349
22095 1012 0.0000 3.378125 91.9235
22096 1013 0.0000 3.382483 92.0420
22097 1014 0.0000 3.384525 92.0976
22098 1015 0.0000 3.389752 92.2398
22099 1016 0.0000 3.395111 92.3857
22100 1017 0.0000 3.398149 92.4683
22101 1018 0.0000 3.403488 92.6136
22102 1019 0.0000 3.406513 92.6959
22103 1020 0.0000 3.409255 92.7706
22104 1021 0.0000 3.409865 92.7872
22105 1022 0.0000 3.414102 92.9024
22106 1023 0.0000 3.417310 92.9897
22107 1024 0.0000 3.418664 93.0266
22108 1025 0.0000 3.425725 93.2187
22109 1026 0.0000 3.426321 93.2349
22110 1027 0.0000 3.426432 93.2380
22111 1028 0.0000 3.432505 93.4032
22112 1029 0.0000 3.436261 93.5054
22113 1030 0.0000 3.438851 93.5759
22114 1031 0.0000 3.442275 93.6691
22115 1032 0.0000 3.448403 93.8358
22116 1033 0.0000 3.450252 93.8861
22117 1034 0.0000 3.462914 94.2307
22118 1035 0.0000 3.462971 94.2322
22119 1036 0.0000 3.467145 94.3458
22120 1037 0.0000 3.475779 94.5808
22121 1038 0.0000 3.476314 94.5953
22122 1039 0.0000 3.480057 94.6972
22123 1040 0.0000 3.486540 94.8736
22124 1041 0.0000 3.488814 94.9355
22125 1042 0.0000 3.492751 95.0426
22126 1043 0.0000 3.494537 95.0912
22127 1044 0.0000 3.496682 95.1496
22128 1045 0.0000 3.504261 95.3558
22129 1046 0.0000 3.505928 95.4012
22130 1047 0.0000 3.508753 95.4780
22131 1048 0.0000 3.520230 95.7903
22132 1049 0.0000 3.523123 95.8691
22133 1050 0.0000 3.525601 95.9365
22134 1051 0.0000 3.534962 96.1912
22135 1052 0.0000 3.535275 96.1997
22136 1053 0.0000 3.547364 96.5287
22137 1054 0.0000 3.548370 96.5561
22138 1055 0.0000 3.552158 96.6591
22139 1056 0.0000 3.553536 96.6966
22140 1057 0.0000 3.554218 96.7152
22141 1058 0.0000 3.557544 96.8057
22142 1059 0.0000 3.560748 96.8929
22143 1060 0.0000 3.560857 96.8958
22144 1061 0.0000 3.568026 97.0909
22145 1062 0.0000 3.568604 97.1067
22146 1063 0.0000 3.583006 97.4986
22147 1064 0.0000 3.588497 97.6480
22148 1065 0.0000 3.596943 97.8778
22149 1066 0.0000 3.598144 97.9105
22150 1067 0.0000 3.601865 98.0117
22151 1068 0.0000 3.602058 98.0170
22152 1069 0.0000 3.607160 98.1558
22153 1070 0.0000 3.607695 98.1704
22154 1071 0.0000 3.616815 98.4185
22155 1072 0.0000 3.629213 98.7559
22156 1073 0.0000 3.629601 98.7665
22157 1074 0.0000 3.639922 99.0473
22158 1075 0.0000 3.643200 99.1365
22159 1076 0.0000 3.648379 99.2774
22160 1077 0.0000 3.653002 99.4032
22161 1078 0.0000 3.654403 99.4413
22162 1079 0.0000 3.660002 99.5937
22163 1080 0.0000 3.667418 99.7955
22164 1081 0.0000 3.682367 100.2023
22165 1082 0.0000 3.682981 100.2190
22166 1083 0.0000 3.687453 100.3407
22167 1084 0.0000 3.691721 100.4568
22168 1085 0.0000 3.693833 100.5143
22169 1086 0.0000 3.698374 100.6379
22170 1087 0.0000 3.709351 100.9366
22171 1088 0.0000 3.720924 101.2515
22172 1089 0.0000 3.722267 101.2880
22173 1090 0.0000 3.727107 101.4197
22174 1091 0.0000 3.728785 101.4654
22175 1092 0.0000 3.736415 101.6730
22176 1093 0.0000 3.740997 101.7977
22177 1094 0.0000 3.742284 101.8327
22178 1095 0.0000 3.745686 101.9253
22179 1096 0.0000 3.753806 102.1463
22180 1097 0.0000 3.753815 102.1465
22181 1098 0.0000 3.764085 102.4259
22182 1099 0.0000 3.765322 102.4596
22183 1100 0.0000 3.778384 102.8151
22184 1101 0.0000 3.791189 103.1635
22185 1102 0.0000 3.795208 103.2729
22186 1103 0.0000 3.799801 103.3978
22187 1104 0.0000 3.811538 103.7172
22188 1105 0.0000 3.818247 103.8998
22189 1106 0.0000 3.818636 103.9104
22190 1107 0.0000 3.828541 104.1799
22191 1108 0.0000 3.837976 104.4366
22192 1109 0.0000 3.840472 104.5045
22193 1110 0.0000 3.848040 104.7105
22194 1111 0.0000 3.866866 105.2228
22195 1112 0.0000 3.876542 105.4861
22196 1113 0.0000 3.884093 105.6916
22197 1114 0.0000 3.885894 105.7405
22198 1115 0.0000 3.903936 106.2315
22199 1116 0.0000 3.905695 106.2794
22200 1117 0.0000 3.909227 106.3755
22201 1118 0.0000 3.928249 106.8931
22202 1119 0.0000 3.930046 106.9420
22203 1120 0.0000 3.956461 107.6608
22204 1121 0.0000 3.962406 107.8226
22205 1122 0.0000 3.965364 107.9030
22206 1123 0.0000 3.965789 107.9146
22207 1124 0.0000 3.971796 108.0781
22208 1125 0.0000 3.980077 108.3034
22209 1126 0.0000 3.989168 108.5508
22210 1127 0.0000 3.996633 108.7539
22211 1128 0.0000 4.000733 108.8655
22212 1129 0.0000 4.007232 109.0423
22213 1130 0.0000 4.022601 109.4605
22214 1131 0.0000 4.029837 109.6575
22215 1132 0.0000 4.035893 109.8222
22216 1133 0.0000 4.042662 110.0064
22217 1134 0.0000 4.052195 110.2658
22218 1135 0.0000 4.055215 110.3480
22219 1136 0.0000 4.073054 110.8334
22220 1137 0.0000 4.080653 111.0402
22221 1138 0.0000 4.082657 111.0947
22222 1139 0.0000 4.087199 111.2183
22223 1140 0.0000 4.090155 111.2988
22224 1141 0.0000 4.090777 111.3157
22225 1142 0.0000 4.096006 111.4580
22226 1143 0.0000 4.096086 111.4602
22227 1144 0.0000 4.099317 111.5481
22228 1145 0.0000 4.107927 111.7824
22229 1146 0.0000 4.116475 112.0150
22230 1147 0.0000 4.125853 112.2702
22231 1148 0.0000 4.127501 112.3150
22232 1149 0.0000 4.131303 112.4185
22233 1150 0.0000 4.133829 112.4872
22234 1151 0.0000 4.134219 112.4978
22235 1152 0.0000 4.147414 112.8569
22236 1153 0.0000 4.149839 112.9229
22237 1154 0.0000 4.154815 113.0583
22238 1155 0.0000 4.158948 113.1707
22239 1156 0.0000 4.166380 113.3730
22240 1157 0.0000 4.176958 113.6608
22241 1158 0.0000 4.179249 113.7232
22242 1159 0.0000 4.184854 113.8757
22243 1160 0.0000 4.194367 114.1345
22244 1161 0.0000 4.194544 114.1394
22245 1162 0.0000 4.205441 114.4359
22246 1163 0.0000 4.218017 114.7781
22247 1164 0.0000 4.218152 114.7817
22248 1165 0.0000 4.226421 115.0068
22249 1166 0.0000 4.238591 115.3379
22250 1167 0.0000 4.239034 115.3500
22251 1168 0.0000 4.246786 115.5609
22252 1169 0.0000 4.247865 115.5903
22253 1170 0.0000 4.258543 115.8808
22254 1171 0.0000 4.263683 116.0207
22255 1172 0.0000 4.267512 116.1249
22256 1173 0.0000 4.272627 116.2641
22257 1174 0.0000 4.286860 116.6514
22258 1175 0.0000 4.290784 116.7582
22259 1176 0.0000 4.305211 117.1508
22260 1177 0.0000 4.307642 117.2169
22261 1178 0.0000 4.308495 117.2401
22262 1179 0.0000 4.313566 117.3781
22263 1180 0.0000 4.322984 117.6344
22264 1181 0.0000 4.331406 117.8636
22265 1182 0.0000 4.334165 117.9386
22266 1183 0.0000 4.342783 118.1731
22267 1184 0.0000 4.343399 118.1899
22268 1185 0.0000 4.347933 118.3133
22269 1186 0.0000 4.349029 118.3431
22270 1187 0.0000 4.360839 118.6645
22271 1188 0.0000 4.369770 118.9075
22272 1189 0.0000 4.376144 119.0809
22273 1190 0.0000 4.394253 119.5737
22274 1191 0.0000 4.394415 119.5781
22275 1192 0.0000 4.398261 119.6828
22276 1193 0.0000 4.413952 120.1097
22277 1194 0.0000 4.426810 120.4596
22278 1195 0.0000 4.432263 120.6080
22279 1196 0.0000 4.438838 120.7869
22280 1197 0.0000 4.443945 120.9259
22281 1198 0.0000 4.449840 121.0863
22282 1199 0.0000 4.455271 121.2341
22283 1200 0.0000 4.456390 121.2645
22284 1201 0.0000 4.493013 122.2611
22285 1202 0.0000 4.493990 122.2877
22286 1203 0.0000 4.499659 122.4420
22287 1204 0.0000 4.499903 122.4486
22288 1205 0.0000 4.508645 122.6865
22289 1206 0.0000 4.513547 122.8199
22290 1207 0.0000 4.533768 123.3701
22291 1208 0.0000 4.546255 123.7099
22292 1209 0.0000 4.546970 123.7293
22293 1210 0.0000 4.565397 124.2308
22294 1211 0.0000 4.572834 124.4331
22295 1212 0.0000 4.598923 125.1431
22296 1213 0.0000 4.616688 125.6265
22297 1214 0.0000 4.621787 125.7652
22298 1215 0.0000 4.637046 126.1804
22299 1216 0.0000 4.642763 126.3360
22300 1217 0.0000 4.650215 126.5388
22301 1218 0.0000 4.660038 126.8061
22302 1219 0.0000 4.677274 127.2751
22303 1220 0.0000 4.697489 127.8252
22304 1221 0.0000 4.707037 128.0850
22305 1222 0.0000 4.722061 128.4938
22306 1223 0.0000 4.737511 128.9142
22307 1224 0.0000 4.762330 129.5896
22308 1225 0.0000 4.764966 129.6613
22309 1226 0.0000 4.770617 129.8151
22310 1227 0.0000 4.772934 129.8781
22311 1228 0.0000 4.776787 129.9830
22312 1229 0.0000 4.785113 130.2095
22313 1230 0.0000 4.801831 130.6645
22314 1231 0.0000 4.810879 130.9107
22315 1232 0.0000 4.819309 131.1401
22316 1233 0.0000 4.833559 131.5278
22317 1234 0.0000 4.856431 132.1502
22318 1235 0.0000 4.861071 132.2765
22319 1236 0.0000 4.864849 132.3793
22320 1237 0.0000 4.871071 132.5486
22321 1238 0.0000 4.877417 132.7213
22322 1239 0.0000 4.891734 133.1108
22323 1240 0.0000 4.900850 133.3589
22324 1241 0.0000 4.924000 133.9889
22325 1242 0.0000 4.924834 134.0116
22326 1243 0.0000 4.937601 134.3590
22327 1244 0.0000 4.943854 134.5291
22328 1245 0.0000 4.955407 134.8435
22329 1246 0.0000 4.963916 135.0750
22330 1247 0.0000 4.976574 135.4195
22331 1248 0.0000 4.990838 135.8076
22332 1249 0.0000 5.000939 136.0825
22333 1250 0.0000 5.001979 136.1108
22334 1251 0.0000 5.004294 136.1738
22335 1252 0.0000 5.020440 136.6131
22336 1253 0.0000 5.023100 136.6855
22337 1254 0.0000 5.031095 136.9031
22338 1255 0.0000 5.051447 137.4569
22339 1256 0.0000 5.054492 137.5397
22340 1257 0.0000 5.067973 137.9066
22341 1258 0.0000 5.070134 137.9654
22342 1259 0.0000 5.083877 138.3393
22343 1260 0.0000 5.084931 138.3680
22344 1261 0.0000 5.097974 138.7229
22345 1262 0.0000 5.111316 139.0860
22346 1263 0.0000 5.118757 139.2885
22347 1264 0.0000 5.119904 139.3197
22348 1265 0.0000 5.120127 139.3257
22349 1266 0.0000 5.126859 139.5089
22350 1267 0.0000 5.127392 139.5234
22351 1268 0.0000 5.139230 139.8456
22352 1269 0.0000 5.186469 141.1310
22353 1270 0.0000 5.197167 141.4221
22354 1271 0.0000 5.204634 141.6253
22355 1272 0.0000 5.214956 141.9062
22356 1273 0.0000 5.223156 142.1293
22357 1274 0.0000 5.230303 142.3238
22358 1275 0.0000 5.234643 142.4419
22359 1276 0.0000 5.240668 142.6058
22360 1277 0.0000 5.246234 142.7573
22361 1278 0.0000 5.279098 143.6516
22362 1279 0.0000 5.280469 143.6889
22363 1280 0.0000 5.319327 144.7462
22364 1281 0.0000 5.339876 145.3054
22365 1282 0.0000 5.343050 145.3918
22366 1283 0.0000 5.350744 145.6011
22367 1284 0.0000 5.390571 146.6849
22368 1285 0.0000 5.390937 146.6949
22369 1286 0.0000 5.409754 147.2069
22370 1287 0.0000 5.419217 147.4644
22371 1288 0.0000 5.419674 147.4768
22372 1289 0.0000 5.445919 148.1910
22373 1290 0.0000 5.458890 148.5439
22374 1291 0.0000 5.463797 148.6775
22375 1292 0.0000 5.474580 148.9709
22376 1293 0.0000 5.498052 149.6096
22377 1294 0.0000 5.499922 149.6605
22378 1295 0.0000 5.503936 149.7697
22379 1296 0.0000 5.509789 149.9290
22380 1297 0.0000 5.519435 150.1915
22381 1298 0.0000 5.524973 150.3421
22382 1299 0.0000 5.536661 150.6602
22383 1300 0.0000 5.551704 151.0695
22384 1301 0.0000 5.556605 151.2029
22385 1302 0.0000 5.577229 151.7641
22386 1303 0.0000 5.615857 152.8152
22387 1304 0.0000 5.618718 152.8931
22388 1305 0.0000 5.667309 154.2153
22389 1306 0.0000 5.669946 154.2871
22390 1307 0.0000 5.697167 155.0278
22391 1308 0.0000 5.698264 155.0576
22392 1309 0.0000 5.757383 156.6664
22393 1310 0.0000 5.819630 158.3602
22394 1311 0.0000 5.852088 159.2434
22395 1312 0.0000 5.856598 159.3661
22396 1313 0.0000 5.874540 159.8544
22397 1314 0.0000 5.924348 161.2097
22398 1315 0.0000 5.966024 162.3438
22399 1316 0.0000 5.971160 162.4835
22400 1317 0.0000 5.987321 162.9233
22401 1318 0.0000 6.015319 163.6851
22402 1319 0.0000 6.069538 165.1605
22403 1320 0.0000 6.076307 165.3447
22404 1321 0.0000 6.113594 166.3594
22405 1322 0.0000 6.174803 168.0249
22406 1323 0.0000 6.225591 169.4070
22407 1324 0.0000 6.255632 170.2244
22408 1325 0.0000 6.259664 170.3341
22409 1326 0.0000 6.265119 170.4826
22410 1327 0.0000 6.270781 170.6366
22411 1328 0.0000 6.279540 170.8750
22412 1329 0.0000 6.281830 170.9373
22413 1330 0.0000 6.295162 171.3001
22414 1331 0.0000 6.304735 171.5606
22415 1332 0.0000 6.319309 171.9571
22416 1333 0.0000 6.329740 172.2410
22417 1334 0.0000 6.360625 173.0814
22418 1335 0.0000 6.594529 179.4462
22419 1336 0.0000 6.616792 180.0521
22420 1337 0.0000 6.625816 180.2976
22421 1338 0.0000 6.785207 184.6349
22422 1339 0.0000 6.824990 185.7174
22423 1340 0.0000 6.825467 185.7304
22424 1341 0.0000 6.838222 186.0775
22425 1342 0.0000 6.867747 186.8809
22426 1343 0.0000 6.874059 187.0527
22427 1344 0.0000 7.068458 192.3425
22428 1345 0.0000 7.100764 193.2216
22429 1346 0.0000 7.103382 193.2928
22430 1347 0.0000 15.811424 430.2507
22431 1348 0.0000 22.185134 603.6882
22432 1349 0.0000 22.363092 608.5307
22433 1350 0.0000 22.363314 608.5367
22434 1351 0.0000 22.373692 608.8191
22435 1352 0.0000 22.375775 608.8758
22436 1353 0.0000 22.401579 609.5780
22437 1354 0.0000 22.494691 612.1117
22438 1355 0.0000 22.494961 612.1190
22439 1356 0.0000 22.515538 612.6789
22440 1357 0.0000 22.549655 613.6073
22441 1358 0.0000 22.556433 613.7917
22442 1359 0.0000 22.570077 614.1630
22443 1360 0.0000 22.595161 614.8456
22444 1361 0.0000 22.654715 616.4661
22445 1362 0.0000 22.704595 617.8234
22446 1363 0.0000 22.715432 618.1183
22447 1364 0.0000 22.757776 619.2706
22448 1365 0.0000 22.784155 619.9884
22449 1366 0.0000 22.851889 621.8315
22450 1367 0.0000 22.883985 622.7049
22451 1368 0.0000 22.930253 623.9639
22452 1369 0.0000 22.953808 624.6049
22453 1370 0.0000 22.978951 625.2890
22454 1371 0.0000 23.044313 627.0676
22455 1372 0.0000 23.204390 631.4235
22456 1373 0.0000 23.238328 632.3471
22457 1374 0.0000 23.258087 632.8847
22458 1375 0.0000 23.302402 634.0906
22459 1376 0.0000 23.451693 638.1530
22460 1377 0.0000 32.996534 897.8813
22461 1378 0.0000 33.034924 898.9260
22462 1379 0.0000 33.204536 903.5414
22463 1380 0.0000 33.235170 904.3750
22464 1381 0.0000 43.886430 1194.2105
22465 1382 0.0000 43.909656 1194.8425
22466 1383 0.0000 43.927390 1195.3250
22467
22468 ********************************
22469 * MULLIKEN POPULATION ANALYSIS *
22470 ********************************
22471
22472-----------------------
22473MULLIKEN ATOMIC CHARGES
22474-----------------------
22475 0 Mn: -0.041058
22476 1 N : 0.090342
22477 2 N : -0.013890
22478 3 C : -0.087190
22479 4 C : -0.082017
22480 5 H : 0.180679
22481 6 C : -0.256721
22482 7 H : 0.172960
22483 8 B : 0.367345
22484 9 C : 0.011521
22485 10 C : -0.376360
22486 11 C : -0.344496
22487 12 C : -0.341115
22488 13 N : 0.090440
22489 14 N : -0.014134
22490 15 C : -0.087894
22491 16 C : -0.081754
22492 17 H : 0.180699
22493 18 C : -0.257635
22494 19 H : 0.173464
22495 20 C : 0.011509
22496 21 C : -0.376733
22497 22 C : -0.344488
22498 23 C : -0.341129
22499 24 H : 0.132845
22500 25 H : 0.132575
22501 26 H : 0.130001
22502 27 H : 0.133424
22503 28 H : 0.134712
22504 29 H : 0.131032
22505 30 H : 0.135678
22506 31 H : 0.133596
22507 32 H : 0.137782
22508 33 H : 0.132851
22509 34 H : 0.130012
22510 35 H : 0.132589
22511 36 H : 0.135540
22512 37 H : 0.137823
22513 38 H : 0.133271
22514 39 H : 0.133434
22515 40 H : 0.131037
22516 41 H : 0.134718
22517 42 C : 0.151700
22518 43 C : 0.151121
22519 44 O : -0.142114
22520 45 O : -0.142076
22521 46 H : 0.124495
22522 47 C : -0.178043
22523 48 C : -0.241715
22524 49 H : 0.131288
22525 50 C : 0.052508
22526 51 C : -0.258028
22527 52 H : 0.115540
22528 53 C : -0.114706
22529 54 H : 0.126385
22530 55 C : -0.131995
22531 56 H : 0.129855
22532 57 H : 0.123357
22533 58 C : -0.149276
22534 59 C : -0.082448
22535 60 H : 0.133414
22536 61 C : -0.149538
22537 62 H : 0.123384
22538 63 C : -0.158351
22539 64 H : 0.112064
22540 65 C : 0.054517
22541 66 C : -0.159099
22542 67 H : 0.113628
22543 68 C : -0.225959
22544 69 O : -0.145173
22545Sum of atomic charges: -0.0000000
22546
22547--------------------------------
22548MULLIKEN REDUCED ORBITAL CHARGES
22549--------------------------------
22550 0 Mns : 6.649273 s : 6.649273
22551 pz : 4.216909 p : 12.547195
22552 px : 4.116838
22553 py : 4.213447
22554 dz2 : 1.335192 d : 5.841950
22555 dxz : 1.355300
22556 dyz : 0.722419
22557 dx2y2 : 0.938855
22558 dxy : 1.490184
22559 f0 : 0.000322 f : 0.002640
22560 f+1 : 0.000213
22561 f-1 : 0.000467
22562 f+2 : 0.000658
22563 f-2 : 0.000300
22564 f+3 : 0.000436
22565 f-3 : 0.000243
22566 1 N s : 3.425764 s : 3.425764
22567 pz : 1.310013 p : 3.381150
22568 px : 1.009058
22569 py : 1.062079
22570 dz2 : 0.015273 d : 0.097632
22571 dxz : 0.017264
22572 dyz : 0.011746
22573 dx2y2 : 0.023983
22574 dxy : 0.029366
22575 f0 : 0.000510 f : 0.005111
22576 f+1 : 0.000679
22577 f-1 : 0.000755
22578 f+2 : 0.000600
22579 f-2 : 0.000792
22580 f+3 : 0.000998
22581 f-3 : 0.000777
22582 2 N s : 3.498172 s : 3.498172
22583 pz : 1.280141 p : 3.427250
22584 px : 1.037898
22585 py : 1.109212
22586 dz2 : 0.013400 d : 0.083922
22587 dxz : 0.016460
22588 dyz : 0.010898
22589 dx2y2 : 0.019694
22590 dxy : 0.023470
22591 f0 : 0.000534 f : 0.004546
22592 f+1 : 0.000422
22593 f-1 : 0.000742
22594 f+2 : 0.000783
22595 f-2 : 0.000480
22596 f+3 : 0.000592
22597 f-3 : 0.000993
22598 3 C s : 3.469157 s : 3.469157
22599 pz : 0.871497 p : 2.473822
22600 px : 0.858509
22601 py : 0.743816
22602 dz2 : 0.021615 d : 0.129730
22603 dxz : 0.028640
22604 dyz : 0.016100
22605 dx2y2 : 0.030012
22606 dxy : 0.033363
22607 f0 : 0.001209 f : 0.014482
22608 f+1 : 0.001102
22609 f-1 : 0.002258
22610 f+2 : 0.002999
22611 f-2 : 0.001144
22612 f+3 : 0.002378
22613 f-3 : 0.003392
22614 4 C s : 3.153050 s : 3.153050
22615 pz : 1.023250 p : 2.806721
22616 px : 0.809744
22617 py : 0.973726
22618 dz2 : 0.011056 d : 0.110818
22619 dxz : 0.026362
22620 dyz : 0.015948
22621 dx2y2 : 0.033851
22622 dxy : 0.023601
22623 f0 : 0.001178 f : 0.011429
22624 f+1 : 0.001779
22625 f-1 : 0.000983
22626 f+2 : 0.001566
22627 f-2 : 0.001911
22628 f+3 : 0.002246
22629 f-3 : 0.001767
22630 5 H s : 0.798818 s : 0.798818
22631 pz : 0.006863 p : 0.020503
22632 px : 0.003248
22633 py : 0.010393
22634 6 C s : 3.291992 s : 3.291992
22635 pz : 0.981650 p : 2.842526
22636 px : 0.981019
22637 py : 0.879857
22638 dz2 : 0.020743 d : 0.110865
22639 dxz : 0.014566
22640 dyz : 0.018223
22641 dx2y2 : 0.037164
22642 dxy : 0.020169
22643 f0 : 0.001147 f : 0.011338
22644 f+1 : 0.001278
22645 f-1 : 0.001662
22646 f+2 : 0.001282
22647 f-2 : 0.001912
22648 f+3 : 0.002364
22649 f-3 : 0.001693
22650 7 H s : 0.806341 s : 0.806341
22651 pz : 0.004841 p : 0.020698
22652 px : 0.012179
22653 py : 0.003679
22654 8 B s : 2.790646 s : 2.790646
22655 pz : 0.526197 p : 1.552490
22656 px : 0.599785
22657 py : 0.426507
22658 dz2 : 0.050163 d : 0.256788
22659 dxz : 0.053636
22660 dyz : 0.047326
22661 dx2y2 : 0.053575
22662 dxy : 0.052088
22663 f0 : 0.003047 f : 0.032731
22664 f+1 : 0.004344
22665 f-1 : 0.006153
22666 f+2 : 0.004275
22667 f-2 : 0.005422
22668 f+3 : 0.004014
22669 f-3 : 0.005477
22670 9 C s : 3.155136 s : 3.155136
22671 pz : 0.915349 p : 2.621949
22672 px : 0.825233
22673 py : 0.881367
22674 dz2 : 0.042959 d : 0.198346
22675 dxz : 0.036622
22676 dyz : 0.038648
22677 dx2y2 : 0.035268
22678 dxy : 0.044849
22679 f0 : 0.001926 f : 0.013048
22680 f+1 : 0.001793
22681 f-1 : 0.002199
22682 f+2 : 0.000927
22683 f-2 : 0.001910
22684 f+3 : 0.002572
22685 f-3 : 0.001722
22686 10 C s : 3.242560 s : 3.242560
22687 pz : 1.053391 p : 3.068507
22688 px : 0.986323
22689 py : 1.028793
22690 dz2 : 0.015589 d : 0.060711
22691 dxz : 0.007482
22692 dyz : 0.010214
22693 dx2y2 : 0.013509
22694 dxy : 0.013917
22695 f0 : 0.001026 f : 0.004582
22696 f+1 : 0.000501
22697 f-1 : 0.000401
22698 f+2 : 0.000499
22699 f-2 : 0.000447
22700 f+3 : 0.000659
22701 f-3 : 0.001048
22702 11 C s : 3.237390 s : 3.237390
22703 pz : 0.920946 p : 3.042632
22704 px : 1.056801
22705 py : 1.064885
22706 dz2 : 0.010869 d : 0.059943
22707 dxz : 0.011504
22708 dyz : 0.019257
22709 dx2y2 : 0.006159
22710 dxy : 0.012155
22711 f0 : 0.001073 f : 0.004531
22712 f+1 : 0.000815
22713 f-1 : 0.000843
22714 f+2 : 0.000462
22715 f-2 : 0.000382
22716 f+3 : 0.000069
22717 f-3 : 0.000886
22718 12 C s : 3.234620 s : 3.234620
22719 pz : 1.021523 p : 3.041922
22720 px : 1.056617
22721 py : 0.963782
22722 dz2 : 0.020694 d : 0.060044
22723 dxz : 0.003808
22724 dyz : 0.007964
22725 dx2y2 : 0.005186
22726 dxy : 0.022393
22727 f0 : 0.000813 f : 0.004530
22728 f+1 : 0.000272
22729 f-1 : 0.001029
22730 f+2 : 0.000370
22731 f-2 : 0.000567
22732 f+3 : 0.000421
22733 f-3 : 0.001058
22734 13 N s : 3.425765 s : 3.425765
22735 pz : 1.309900 p : 3.381063
22736 px : 1.009107
22737 py : 1.062056
22738 dz2 : 0.015276 d : 0.097621
22739 dxz : 0.017264
22740 dyz : 0.011742
22741 dx2y2 : 0.023975
22742 dxy : 0.029364
22743 f0 : 0.000510 f : 0.005111
22744 f+1 : 0.000679
22745 f-1 : 0.000755
22746 f+2 : 0.000600
22747 f-2 : 0.000792
22748 f+3 : 0.000998
22749 f-3 : 0.000777
22750 14 N s : 3.498178 s : 3.498178
22751 pz : 1.280170 p : 3.427493
22752 px : 1.038016
22753 py : 1.109307
22754 dz2 : 0.013395 d : 0.083917
22755 dxz : 0.016463
22756 dyz : 0.010899
22757 dx2y2 : 0.019693
22758 dxy : 0.023466
22759 f0 : 0.000534 f : 0.004546
22760 f+1 : 0.000422
22761 f-1 : 0.000742
22762 f+2 : 0.000782
22763 f-2 : 0.000480
22764 f+3 : 0.000592
22765 f-3 : 0.000993
22766 15 C s : 3.469942 s : 3.469942
22767 pz : 0.871360 p : 2.473740
22768 px : 0.858689
22769 py : 0.743690
22770 dz2 : 0.021624 d : 0.129731
22771 dxz : 0.028634
22772 dyz : 0.016105
22773 dx2y2 : 0.030012
22774 dxy : 0.033355
22775 f0 : 0.001209 f : 0.014481
22776 f+1 : 0.001101
22777 f-1 : 0.002259
22778 f+2 : 0.002999
22779 f-2 : 0.001144
22780 f+3 : 0.002379
22781 f-3 : 0.003390
22782 16 C s : 3.153013 s : 3.153013
22783 pz : 1.023054 p : 2.806469
22784 px : 0.809610
22785 py : 0.973805
22786 dz2 : 0.011058 d : 0.110841
22787 dxz : 0.026358
22788 dyz : 0.015957
22789 dx2y2 : 0.033864
22790 dxy : 0.023603
22791 f0 : 0.001177 f : 0.011430
22792 f+1 : 0.001779
22793 f-1 : 0.000982
22794 f+2 : 0.001567
22795 f-2 : 0.001910
22796 f+3 : 0.002245
22797 f-3 : 0.001770
22798 17 H s : 0.798798 s : 0.798798
22799 pz : 0.006863 p : 0.020504
22800 px : 0.003248
22801 py : 0.010393
22802 18 C s : 3.292579 s : 3.292579
22803 pz : 0.981763 p : 2.842801
22804 px : 0.980974
22805 py : 0.880064
22806 dz2 : 0.020753 d : 0.110917
22807 dxz : 0.014566
22808 dyz : 0.018218
22809 dx2y2 : 0.037218
22810 dxy : 0.020163
22811 f0 : 0.001147 f : 0.011338
22812 f+1 : 0.001279
22813 f-1 : 0.001661
22814 f+2 : 0.001281
22815 f-2 : 0.001912
22816 f+3 : 0.002363
22817 f-3 : 0.001694
22818 19 H s : 0.805840 s : 0.805840
22819 pz : 0.004839 p : 0.020696
22820 px : 0.012180
22821 py : 0.003676
22822 20 C s : 3.155198 s : 3.155198
22823 pz : 0.915282 p : 2.621888
22824 px : 0.825382
22825 py : 0.881224
22826 dz2 : 0.042964 d : 0.198356
22827 dxz : 0.036627
22828 dyz : 0.038641
22829 dx2y2 : 0.035262
22830 dxy : 0.044862
22831 f0 : 0.001925 f : 0.013049
22832 f+1 : 0.001794
22833 f-1 : 0.002199
22834 f+2 : 0.000927
22835 f-2 : 0.001909
22836 f+3 : 0.002572
22837 f-3 : 0.001722
22838 21 C s : 3.242605 s : 3.242605
22839 pz : 1.053635 p : 3.068815
22840 px : 0.986171
22841 py : 1.029009
22842 dz2 : 0.015607 d : 0.060731
22843 dxz : 0.007490
22844 dyz : 0.010204
22845 dx2y2 : 0.013498
22846 dxy : 0.013931
22847 f0 : 0.001028 f : 0.004583
22848 f+1 : 0.000501
22849 f-1 : 0.000401
22850 f+2 : 0.000499
22851 f-2 : 0.000447
22852 f+3 : 0.000660
22853 f-3 : 0.001047
22854 22 C s : 3.237375 s : 3.237375
22855 pz : 0.920919 p : 3.042636
22856 px : 1.056799
22857 py : 1.064918
22858 dz2 : 0.010864 d : 0.059946
22859 dxz : 0.011519
22860 dyz : 0.019252
22861 dx2y2 : 0.006156
22862 dxy : 0.012155
22863 f0 : 0.001074 f : 0.004531
22864 f+1 : 0.000816
22865 f-1 : 0.000843
22866 f+2 : 0.000462
22867 f-2 : 0.000381
22868 f+3 : 0.000068
22869 f-3 : 0.000887
22870 23 C s : 3.234634 s : 3.234634
22871 pz : 1.021589 p : 3.041918
22872 px : 1.056602
22873 py : 0.963728
22874 dz2 : 0.020694 d : 0.060047
22875 dxz : 0.003809
22876 dyz : 0.007962
22877 dx2y2 : 0.005186
22878 dxy : 0.022397
22879 f0 : 0.000814 f : 0.004530
22880 f+1 : 0.000272
22881 f-1 : 0.001028
22882 f+2 : 0.000370
22883 f-2 : 0.000567
22884 f+3 : 0.000421
22885 f-3 : 0.001059
22886 24 H s : 0.847488 s : 0.847488
22887 pz : 0.004438 p : 0.019667
22888 px : 0.008509
22889 py : 0.006721
22890 25 H s : 0.847850 s : 0.847850
22891 pz : 0.010586 p : 0.019575
22892 px : 0.004582
22893 py : 0.004406
22894 26 H s : 0.850163 s : 0.850163
22895 pz : 0.004885 p : 0.019836
22896 px : 0.008247
22897 py : 0.006704
22898 27 H s : 0.847155 s : 0.847155
22899 pz : 0.006618 p : 0.019421
22900 px : 0.004399
22901 py : 0.008404
22902 28 H s : 0.845507 s : 0.845507
22903 pz : 0.004578 p : 0.019781
22904 px : 0.009121
22905 py : 0.006082
22906 29 H s : 0.848759 s : 0.848759
22907 pz : 0.005607 p : 0.020209
22908 px : 0.007878
22909 py : 0.006724
22910 30 H s : 0.844185 s : 0.844185
22911 pz : 0.005742 p : 0.020137
22912 px : 0.004528
22913 py : 0.009868
22914 31 H s : 0.845456 s : 0.845456
22915 pz : 0.011320 p : 0.020947
22916 px : 0.004572
22917 py : 0.005055
22918 32 H s : 0.842530 s : 0.842530
22919 pz : 0.004678 p : 0.019688
22920 px : 0.008984
22921 py : 0.006026
22922 33 H s : 0.847482 s : 0.847482
22923 pz : 0.004438 p : 0.019667
22924 px : 0.008512
22925 py : 0.006718
22926 34 H s : 0.850152 s : 0.850152
22927 pz : 0.004884 p : 0.019835
22928 px : 0.008243
22929 py : 0.006708
22930 35 H s : 0.847836 s : 0.847836
22931 pz : 0.010585 p : 0.019575
22932 px : 0.004583
22933 py : 0.004407
22934 36 H s : 0.844322 s : 0.844322
22935 pz : 0.005744 p : 0.020138
22936 px : 0.004528
22937 py : 0.009866
22938 37 H s : 0.842489 s : 0.842489
22939 pz : 0.004677 p : 0.019689
22940 px : 0.008989
22941 py : 0.006022
22942 38 H s : 0.845776 s : 0.845776
22943 pz : 0.011320 p : 0.020953
22944 px : 0.004574
22945 py : 0.005059
22946 39 H s : 0.847146 s : 0.847146
22947 pz : 0.006622 p : 0.019421
22948 px : 0.004398
22949 py : 0.008401
22950 40 H s : 0.848754 s : 0.848754
22951 pz : 0.005606 p : 0.020209
22952 px : 0.007873
22953 py : 0.006729
22954 41 H s : 0.845501 s : 0.845501
22955 pz : 0.004577 p : 0.019781
22956 px : 0.009125
22957 py : 0.006079
22958 42 C s : 3.427299 s : 3.427299
22959 pz : 0.788710 p : 2.272795
22960 px : 0.703723
22961 py : 0.780361
22962 dz2 : 0.037914 d : 0.129596
22963 dxz : 0.023840
22964 dyz : 0.019726
22965 dx2y2 : 0.023010
22966 dxy : 0.025106
22967 f0 : 0.002305 f : 0.018611
22968 f+1 : 0.001172
22969 f-1 : 0.004601
22970 f+2 : 0.003441
22971 f-2 : 0.003635
22972 f+3 : 0.001652
22973 f-3 : 0.001806
22974 43 C s : 3.427750 s : 3.427750
22975 pz : 0.788902 p : 2.272922
22976 px : 0.703773
22977 py : 0.780247
22978 dz2 : 0.037916 d : 0.129598
22979 dxz : 0.023843
22980 dyz : 0.019725
22981 dx2y2 : 0.023021
22982 dxy : 0.025093
22983 f0 : 0.002307 f : 0.018610
22984 f+1 : 0.001174
22985 f-1 : 0.004598
22986 f+2 : 0.003442
22987 f-2 : 0.003634
22988 f+3 : 0.001650
22989 f-3 : 0.001805
22990 44 O s : 3.797439 s : 3.797439
22991 pz : 1.425029 p : 4.316169
22992 px : 1.471368
22993 py : 1.419772
22994 dz2 : 0.007234 d : 0.026908
22995 dxz : 0.004510
22996 dyz : 0.005665
22997 dx2y2 : 0.004683
22998 dxy : 0.004816
22999 f0 : 0.000206 f : 0.001597
23000 f+1 : 0.000105
23001 f-1 : 0.000387
23002 f+2 : 0.000290
23003 f-2 : 0.000306
23004 f+3 : 0.000132
23005 f-3 : 0.000170
23006 45 O s : 3.797435 s : 3.797435
23007 pz : 1.424984 p : 4.316136
23008 px : 1.471325
23009 py : 1.419827
23010 dz2 : 0.007235 d : 0.026908
23011 dxz : 0.004512
23012 dyz : 0.005664
23013 dx2y2 : 0.004684
23014 dxy : 0.004813
23015 f0 : 0.000206 f : 0.001597
23016 f+1 : 0.000106
23017 f-1 : 0.000387
23018 f+2 : 0.000291
23019 f-2 : 0.000306
23020 f+3 : 0.000132
23021 f-3 : 0.000170
23022 46 H s : 0.855716 s : 0.855716
23023 pz : 0.008003 p : 0.019790
23024 px : 0.007113
23025 py : 0.004674
23026 47 C s : 3.235834 s : 3.235834
23027 pz : 0.928321 p : 2.838133
23028 px : 0.934130
23029 py : 0.975682
23030 dz2 : 0.015004 d : 0.096478
23031 dxz : 0.047058
23032 dyz : 0.012369
23033 dx2y2 : 0.007828
23034 dxy : 0.014219
23035 f0 : 0.001283 f : 0.007598
23036 f+1 : 0.001666
23037 f-1 : 0.001173
23038 f+2 : 0.001328
23039 f-2 : 0.000258
23040 f+3 : 0.000581
23041 f-3 : 0.001310
23042 48 C s : 3.284018 s : 3.284018
23043 pz : 0.997516 p : 2.854369
23044 px : 0.890895
23045 py : 0.965958
23046 dz2 : 0.028609 d : 0.095723
23047 dxz : 0.025589
23048 dyz : 0.005977
23049 dx2y2 : 0.014731
23050 dxy : 0.020819
23051 f0 : 0.001450 f : 0.007604
23052 f+1 : 0.001579
23053 f-1 : 0.000335
23054 f+2 : 0.001223
23055 f-2 : 0.000836
23056 f+3 : 0.000663
23057 f-3 : 0.001517
23058 49 H s : 0.847882 s : 0.847882
23059 pz : 0.011239 p : 0.020830
23060 px : 0.004905
23061 py : 0.004685
23062 50 C s : 3.186441 s : 3.186441
23063 pz : 0.807754 p : 2.642853
23064 px : 0.926035
23065 py : 0.909063
23066 dz2 : 0.029591 d : 0.110273
23067 dxz : 0.034089
23068 dyz : 0.019275
23069 dx2y2 : 0.010771
23070 dxy : 0.016548
23071 f0 : 0.001687 f : 0.007925
23072 f+1 : 0.001878
23073 f-1 : 0.001172
23074 f+2 : 0.000923
23075 f-2 : 0.001022
23076 f+3 : 0.000413
23077 f-3 : 0.000830
23078 51 C s : 3.339147 s : 3.339147
23079 pz : 0.911323 p : 2.814919
23080 px : 0.924968
23081 py : 0.978628
23082 dz2 : 0.017252 d : 0.096349
23083 dxz : 0.042458
23084 dyz : 0.011644
23085 dx2y2 : 0.009815
23086 dxy : 0.015179
23087 f0 : 0.001356 f : 0.007613
23088 f+1 : 0.001665
23089 f-1 : 0.001036
23090 f+2 : 0.001323
23091 f-2 : 0.000304
23092 f+3 : 0.000614
23093 f-3 : 0.001314
23094 52 H s : 0.864642 s : 0.864642
23095 pz : 0.008055 p : 0.019817
23096 px : 0.007144
23097 py : 0.004618
23098 53 C s : 3.184645 s : 3.184645
23099 pz : 0.944301 p : 2.825115
23100 px : 0.906927
23101 py : 0.973887
23102 dz2 : 0.026405 d : 0.097300
23103 dxz : 0.030901
23104 dyz : 0.006537
23105 dx2y2 : 0.013527
23106 dxy : 0.019931
23107 f0 : 0.001463 f : 0.007646
23108 f+1 : 0.001508
23109 f-1 : 0.000399
23110 f+2 : 0.001266
23111 f-2 : 0.000867
23112 f+3 : 0.000655
23113 f-3 : 0.001489
23114 54 H s : 0.853846 s : 0.853846
23115 pz : 0.010746 p : 0.019769
23116 px : 0.004365
23117 py : 0.004659
23118 55 C s : 3.186041 s : 3.186041
23119 pz : 0.921591 p : 2.843283
23120 px : 0.949543
23121 py : 0.972148
23122 dz2 : 0.034283 d : 0.095075
23123 dxz : 0.022503
23124 dyz : 0.020504
23125 dx2y2 : 0.011901
23126 dxy : 0.005885
23127 f0 : 0.001650 f : 0.007595
23128 f+1 : 0.001578
23129 f-1 : 0.001225
23130 f+2 : 0.000794
23131 f-2 : 0.001020
23132 f+3 : 0.000830
23133 f-3 : 0.000499
23134 56 H s : 0.850335 s : 0.850335
23135 pz : 0.004022 p : 0.019811
23136 px : 0.011119
23137 py : 0.004670
23138 57 H s : 0.856744 s : 0.856744
23139 pz : 0.005626 p : 0.019899
23140 px : 0.004645
23141 py : 0.009628
23142 58 C s : 3.230880 s : 3.230880
23143 pz : 0.915423 p : 2.816502
23144 px : 0.965626
23145 py : 0.935453
23146 dz2 : 0.019859 d : 0.094291
23147 dxz : 0.015038
23148 dyz : 0.041373
23149 dx2y2 : 0.008977
23150 dxy : 0.009044
23151 f0 : 0.000958 f : 0.007603
23152 f+1 : 0.001315
23153 f-1 : 0.002366
23154 f+2 : 0.000862
23155 f-2 : 0.000458
23156 f+3 : 0.000915
23157 f-3 : 0.000729
23158 59 C s : 3.185095 s : 3.185095
23159 pz : 0.933339 p : 2.794244
23160 px : 0.935811
23161 py : 0.925094
23162 dz2 : 0.034570 d : 0.095508
23163 dxz : 0.004976
23164 dyz : 0.017844
23165 dx2y2 : 0.017096
23166 dxy : 0.021023
23167 f0 : 0.001135 f : 0.007600
23168 f+1 : 0.000111
23169 f-1 : 0.002058
23170 f+2 : 0.000914
23171 f-2 : 0.001165
23172 f+3 : 0.001460
23173 f-3 : 0.000757
23174 60 H s : 0.846839 s : 0.846839
23175 pz : 0.011643 p : 0.019748
23176 px : 0.004423
23177 py : 0.003681
23178 61 C s : 3.230807 s : 3.230807
23179 pz : 0.915570 p : 2.816846
23180 px : 0.965619
23181 py : 0.935657
23182 dz2 : 0.019844 d : 0.094282
23183 dxz : 0.015034
23184 dyz : 0.041378
23185 dx2y2 : 0.008978
23186 dxy : 0.009049
23187 f0 : 0.000958 f : 0.007603
23188 f+1 : 0.001315
23189 f-1 : 0.002365
23190 f+2 : 0.000862
23191 f-2 : 0.000458
23192 f+3 : 0.000915
23193 f-3 : 0.000729
23194 62 H s : 0.856717 s : 0.856717
23195 pz : 0.005629 p : 0.019899
23196 px : 0.004645
23197 py : 0.009625
23198 63 C s : 3.267685 s : 3.267685
23199 pz : 0.878406 p : 2.781682
23200 px : 0.936197
23201 py : 0.967079
23202 dz2 : 0.025732 d : 0.101345
23203 dxz : 0.020410
23204 dyz : 0.035605
23205 dx2y2 : 0.011434
23206 dxy : 0.008164
23207 f0 : 0.001058 f : 0.007640
23208 f+1 : 0.001446
23209 f-1 : 0.002376
23210 f+2 : 0.000826
23211 f-2 : 0.000490
23212 f+3 : 0.000741
23213 f-3 : 0.000704
23214 64 H s : 0.867572 s : 0.867572
23215 pz : 0.006036 p : 0.020364
23216 px : 0.004419
23217 py : 0.009910
23218 65 C s : 3.092541 s : 3.092541
23219 pz : 1.008400 p : 2.730266
23220 px : 0.896432
23221 py : 0.825434
23222 dz2 : 0.020430 d : 0.114683
23223 dxz : 0.016062
23224 dyz : 0.035763
23225 dx2y2 : 0.021248
23226 dxy : 0.021179
23227 f0 : 0.000783 f : 0.007992
23228 f+1 : 0.000447
23229 f-1 : 0.002498
23230 f+2 : 0.001156
23231 f-2 : 0.001221
23232 f+3 : 0.001138
23233 f-3 : 0.000749
23234 66 C s : 3.267045 s : 3.267045
23235 pz : 0.877997 p : 2.782981
23236 px : 0.936051
23237 py : 0.968933
23238 dz2 : 0.025713 d : 0.101432
23239 dxz : 0.020401
23240 dyz : 0.035702
23241 dx2y2 : 0.011449
23242 dxy : 0.008167
23243 f0 : 0.001057 f : 0.007640
23244 f+1 : 0.001445
23245 f-1 : 0.002376
23246 f+2 : 0.000827
23247 f-2 : 0.000489
23248 f+3 : 0.000741
23249 f-3 : 0.000704
23250 67 H s : 0.866005 s : 0.866005
23251 pz : 0.006046 p : 0.020367
23252 px : 0.004416
23253 py : 0.009905
23254 68 C s : 3.650407 s : 3.650407
23255 pz : 0.722015 p : 2.411954
23256 px : 0.960802
23257 py : 0.729138
23258 dz2 : 0.009422 d : 0.143407
23259 dxz : 0.050380
23260 dyz : 0.006223
23261 dx2y2 : 0.022143
23262 dxy : 0.055238
23263 f0 : 0.002411 f : 0.020192
23264 f+1 : 0.002654
23265 f-1 : 0.000455
23266 f+2 : 0.004186
23267 f-2 : 0.000331
23268 f+3 : 0.003779
23269 f-3 : 0.006376
23270 69 O s : 3.797878 s : 3.797878
23271 pz : 1.499467 p : 4.319055
23272 px : 1.328898
23273 py : 1.490690
23274 dz2 : 0.002077 d : 0.026666
23275 dxz : 0.009223
23276 dyz : 0.000184
23277 dx2y2 : 0.006248
23278 dxy : 0.008934
23279 f0 : 0.000216 f : 0.001574
23280 f+1 : 0.000154
23281 f-1 : 0.000037
23282 f+2 : 0.000369
23283 f-2 : 0.000005
23284 f+3 : 0.000251
23285 f-3 : 0.000542
23286
23287
23288 *******************************
23289 * LOEWDIN POPULATION ANALYSIS *
23290 *******************************
23291
23292----------------------
23293LOEWDIN ATOMIC CHARGES
23294----------------------
23295 0 Mn: -0.438539
23296 1 N : 0.289781
23297 2 N : 0.340502
23298 3 C : -0.151579
23299 4 C : -0.205035
23300 5 H : 0.147152
23301 6 C : -0.189708
23302 7 H : 0.152277
23303 8 B : -0.774160
23304 9 C : -0.333470
23305 10 C : -0.241565
23306 11 C : -0.248526
23307 12 C : -0.246777
23308 13 N : 0.289790
23309 14 N : 0.340438
23310 15 C : -0.151593
23311 16 C : -0.205030
23312 17 H : 0.147158
23313 18 C : -0.189819
23314 19 H : 0.152390
23315 20 C : -0.333464
23316 21 C : -0.241582
23317 22 C : -0.248533
23318 23 C : -0.246784
23319 24 H : 0.131408
23320 25 H : 0.126422
23321 26 H : 0.125550
23322 27 H : 0.129024
23323 28 H : 0.131919
23324 29 H : 0.123658
23325 30 H : 0.135548
23326 31 H : 0.133597
23327 32 H : 0.134831
23328 33 H : 0.131411
23329 34 H : 0.125558
23330 35 H : 0.126420
23331 36 H : 0.135518
23332 37 H : 0.134842
23333 38 H : 0.133542
23334 39 H : 0.129026
23335 40 H : 0.123657
23336 41 H : 0.131922
23337 42 C : -0.193899
23338 43 C : -0.193904
23339 44 O : 0.222576
23340 45 O : 0.222579
23341 46 H : 0.145843
23342 47 C : -0.151804
23343 48 C : -0.104745
23344 49 H : 0.155958
23345 50 C : -0.047290
23346 51 C : -0.117752
23347 52 H : 0.154671
23348 53 C : -0.154284
23349 54 H : 0.145984
23350 55 C : -0.153403
23351 56 H : 0.145824
23352 57 H : 0.148235
23353 58 C : -0.134366
23354 59 C : -0.125368
23355 60 H : 0.149349
23356 61 C : -0.134341
23357 62 H : 0.148242
23358 63 C : -0.065932
23359 64 H : 0.161098
23360 65 C : -0.035619
23361 66 C : -0.065936
23362 67 H : 0.161325
23363 68 C : -0.252736
23364 69 O : 0.212520
23365
23366-------------------------------
23367LOEWDIN REDUCED ORBITAL CHARGES
23368-------------------------------
23369 0 Mns : 6.165121 s : 6.165121
23370 pz : 4.262502 p : 12.721800
23371 px : 4.177914
23372 py : 4.281383
23373 dz2 : 1.377364 d : 6.545299
23374 dxz : 1.421190
23375 dyz : 1.158973
23376 dx2y2 : 1.135781
23377 dxy : 1.451990
23378 f0 : 0.000611 f : 0.006320
23379 f+1 : 0.000560
23380 f-1 : 0.001162
23381 f+2 : 0.001623
23382 f-2 : 0.000717
23383 f+3 : 0.001269
23384 f-3 : 0.000377
23385 1 N s : 2.885061 s : 2.885061
23386 pz : 1.214415 p : 3.491473
23387 px : 1.109517
23388 py : 1.167541
23389 dz2 : 0.044987 d : 0.312467
23390 dxz : 0.050838
23391 dyz : 0.043345
23392 dx2y2 : 0.082317
23393 dxy : 0.090981
23394 f0 : 0.001924 f : 0.021218
23395 f+1 : 0.002730
23396 f-1 : 0.001416
23397 f+2 : 0.002644
23398 f-2 : 0.003530
23399 f+3 : 0.005913
23400 f-3 : 0.003061
23401 2 N s : 2.869011 s : 2.869011
23402 pz : 1.155189 p : 3.484441
23403 px : 1.156308
23404 py : 1.172944
23405 dz2 : 0.038194 d : 0.285889
23406 dxz : 0.054745
23407 dyz : 0.036271
23408 dx2y2 : 0.077545
23409 dxy : 0.079134
23410 f0 : 0.001873 f : 0.020157
23411 f+1 : 0.001537
23412 f-1 : 0.002533
23413 f+2 : 0.003694
23414 f-2 : 0.001742
23415 f+3 : 0.002978
23416 f-3 : 0.005800
23417 3 C s : 2.847366 s : 2.847366
23418 pz : 0.877111 p : 2.729334
23419 px : 0.939824
23420 py : 0.912398
23421 dz2 : 0.068540 d : 0.489330
23422 dxz : 0.090137
23423 dyz : 0.077150
23424 dx2y2 : 0.138739
23425 dxy : 0.114764
23426 f0 : 0.006794 f : 0.085550
23427 f+1 : 0.007086
23428 f-1 : 0.010055
23429 f+2 : 0.018317
23430 f-2 : 0.006108
23431 f+3 : 0.016063
23432 f-3 : 0.021125
23433 4 C s : 2.773378 s : 2.773378
23434 pz : 0.977518 p : 2.924884
23435 px : 0.939569
23436 py : 1.007796
23437 dz2 : 0.038530 d : 0.440778
23438 dxz : 0.105144
23439 dyz : 0.055323
23440 dx2y2 : 0.130888
23441 dxy : 0.110894
23442 f0 : 0.005321 f : 0.065995
23443 f+1 : 0.011471
23444 f-1 : 0.002547
23445 f+2 : 0.006116
23446 f-2 : 0.013223
23447 f+3 : 0.015209
23448 f-3 : 0.012108
23449 5 H s : 0.788179 s : 0.788179
23450 pz : 0.021731 p : 0.064669
23451 px : 0.009595
23452 py : 0.033344
23453 6 C s : 2.770124 s : 2.770124
23454 pz : 0.942920 p : 2.904363
23455 px : 1.015951
23456 py : 0.945493
23457 dz2 : 0.070915 d : 0.447774
23458 dxz : 0.054428
23459 dyz : 0.081563
23460 dx2y2 : 0.142953
23461 dxy : 0.097915
23462 f0 : 0.006066 f : 0.067447
23463 f+1 : 0.007400
23464 f-1 : 0.006920
23465 f+2 : 0.006847
23466 f-2 : 0.012702
23467 f+3 : 0.013720
23468 f-3 : 0.013793
23469 7 H s : 0.782978 s : 0.782978
23470 pz : 0.014937 p : 0.064745
23471 px : 0.039004
23472 py : 0.010804
23473 8 B s : 2.532435 s : 2.532435
23474 pz : 0.733473 p : 2.117054
23475 px : 0.756326
23476 py : 0.627254
23477 dz2 : 0.204797 d : 0.916210
23478 dxz : 0.164500
23479 dyz : 0.173434
23480 dx2y2 : 0.194780
23481 dxy : 0.178700
23482 f0 : 0.023562 f : 0.208461
23483 f+1 : 0.026590
23484 f-1 : 0.035625
23485 f+2 : 0.026728
23486 f-2 : 0.032573
23487 f+3 : 0.030688
23488 f-3 : 0.032695
23489 9 C s : 2.710637 s : 2.710637
23490 pz : 1.014489 p : 2.861250
23491 px : 0.887579
23492 py : 0.959182
23493 dz2 : 0.152646 d : 0.681766
23494 dxz : 0.114293
23495 dyz : 0.132665
23496 dx2y2 : 0.124405
23497 dxy : 0.157758
23498 f0 : 0.009996 f : 0.079816
23499 f+1 : 0.012169
23500 f-1 : 0.012091
23501 f+2 : 0.008601
23502 f-2 : 0.011571
23503 f+3 : 0.014088
23504 f-3 : 0.011300
23505 10 C s : 2.822014 s : 2.822014
23506 pz : 1.053901 p : 3.127472
23507 px : 1.026497
23508 py : 1.047074
23509 dz2 : 0.071005 d : 0.265952
23510 dxz : 0.031927
23511 dyz : 0.044873
23512 dx2y2 : 0.053846
23513 dxy : 0.064301
23514 f0 : 0.003927 f : 0.026127
23515 f+1 : 0.003484
23516 f-1 : 0.001609
23517 f+2 : 0.004581
23518 f-2 : 0.003900
23519 f+3 : 0.003593
23520 f-3 : 0.005035
23521 11 C s : 2.832833 s : 2.832833
23522 pz : 1.002840 p : 3.132269
23523 px : 1.064455
23524 py : 1.064974
23525 dz2 : 0.060970 d : 0.258631
23526 dxz : 0.047350
23527 dyz : 0.080411
23528 dx2y2 : 0.021557
23529 dxy : 0.048342
23530 f0 : 0.005359 f : 0.024793
23531 f+1 : 0.005703
23532 f-1 : 0.004326
23533 f+2 : 0.003780
23534 f-2 : 0.002096
23535 f+3 : 0.000435
23536 f-3 : 0.003094
23537 12 C s : 2.832551 s : 2.832551
23538 pz : 1.047642 p : 3.131062
23539 px : 1.064159
23540 py : 1.019261
23541 dz2 : 0.085298 d : 0.258343
23542 dxz : 0.014566
23543 dyz : 0.043246
23544 dx2y2 : 0.028821
23545 dxy : 0.086412
23546 f0 : 0.002858 f : 0.024821
23547 f+1 : 0.001847
23548 f-1 : 0.005361
23549 f+2 : 0.004172
23550 f-2 : 0.003773
23551 f+3 : 0.002185
23552 f-3 : 0.004624
23553 13 N s : 2.885075 s : 2.885075
23554 pz : 1.214391 p : 3.491464
23555 px : 1.109547
23556 py : 1.167526
23557 dz2 : 0.044994 d : 0.312453
23558 dxz : 0.050845
23559 dyz : 0.043339
23560 dx2y2 : 0.082298
23561 dxy : 0.090976
23562 f0 : 0.001924 f : 0.021218
23563 f+1 : 0.002730
23564 f-1 : 0.001417
23565 f+2 : 0.002643
23566 f-2 : 0.003531
23567 f+3 : 0.005914
23568 f-3 : 0.003060
23569 14 N s : 2.869033 s : 2.869033
23570 pz : 1.155199 p : 3.484478
23571 px : 1.156295
23572 py : 1.172984
23573 dz2 : 0.038189 d : 0.285896
23574 dxz : 0.054749
23575 dyz : 0.036272
23576 dx2y2 : 0.077548
23577 dxy : 0.079138
23578 f0 : 0.001873 f : 0.020155
23579 f+1 : 0.001537
23580 f-1 : 0.002533
23581 f+2 : 0.003693
23582 f-2 : 0.001743
23583 f+3 : 0.002980
23584 f-3 : 0.005797
23585 15 C s : 2.847369 s : 2.847369
23586 pz : 0.877122 p : 2.729330
23587 px : 0.939921
23588 py : 0.912287
23589 dz2 : 0.068557 d : 0.489345
23590 dxz : 0.090111
23591 dyz : 0.077185
23592 dx2y2 : 0.138745
23593 dxy : 0.114747
23594 f0 : 0.006796 f : 0.085548
23595 f+1 : 0.007082
23596 f-1 : 0.010061
23597 f+2 : 0.018317
23598 f-2 : 0.006109
23599 f+3 : 0.016070
23600 f-3 : 0.021113
23601 16 C s : 2.773383 s : 2.773383
23602 pz : 0.977495 p : 2.924858
23603 px : 0.939497
23604 py : 1.007866
23605 dz2 : 0.038529 d : 0.440794
23606 dxz : 0.105138
23607 dyz : 0.055337
23608 dx2y2 : 0.130912
23609 dxy : 0.110878
23610 f0 : 0.005321 f : 0.065994
23611 f+1 : 0.011473
23612 f-1 : 0.002546
23613 f+2 : 0.006124
23614 f-2 : 0.013214
23615 f+3 : 0.015197
23616 f-3 : 0.012120
23617 17 H s : 0.788174 s : 0.788174
23618 pz : 0.021732 p : 0.064668
23619 px : 0.009596
23620 py : 0.033341
23621 18 C s : 2.770165 s : 2.770165
23622 pz : 0.942980 p : 2.904481
23623 px : 1.015936
23624 py : 0.945565
23625 dz2 : 0.070933 d : 0.447731
23626 dxz : 0.054411
23627 dyz : 0.081564
23628 dx2y2 : 0.142924
23629 dxy : 0.097899
23630 f0 : 0.006065 f : 0.067442
23631 f+1 : 0.007405
23632 f-1 : 0.006916
23633 f+2 : 0.006845
23634 f-2 : 0.012703
23635 f+3 : 0.013709
23636 f-3 : 0.013800
23637 19 H s : 0.782847 s : 0.782847
23638 pz : 0.014934 p : 0.064763
23639 px : 0.039029
23640 py : 0.010801
23641 20 C s : 2.710641 s : 2.710641
23642 pz : 1.014467 p : 2.861240
23643 px : 0.887709
23644 py : 0.959063
23645 dz2 : 0.152670 d : 0.681767
23646 dxz : 0.114307
23647 dyz : 0.132615
23648 dx2y2 : 0.124394
23649 dxy : 0.157782
23650 f0 : 0.009990 f : 0.079816
23651 f+1 : 0.012173
23652 f-1 : 0.012095
23653 f+2 : 0.008599
23654 f-2 : 0.011570
23655 f+3 : 0.014091
23656 f-3 : 0.011298
23657 21 C s : 2.822016 s : 2.822016
23658 pz : 1.053950 p : 3.127512
23659 px : 1.026435
23660 py : 1.047128
23661 dz2 : 0.071018 d : 0.265927
23662 dxz : 0.031974
23663 dyz : 0.044794
23664 dx2y2 : 0.053795
23665 dxy : 0.064345
23666 f0 : 0.003927 f : 0.026126
23667 f+1 : 0.003484
23668 f-1 : 0.001606
23669 f+2 : 0.004583
23670 f-2 : 0.003900
23671 f+3 : 0.003595
23672 f-3 : 0.005032
23673 22 C s : 2.832836 s : 2.832836
23674 pz : 1.002824 p : 3.132266
23675 px : 1.064454
23676 py : 1.064989
23677 dz2 : 0.060964 d : 0.258638
23678 dxz : 0.047410
23679 dyz : 0.080378
23680 dx2y2 : 0.021548
23681 dxy : 0.048338
23682 f0 : 0.005361 f : 0.024793
23683 f+1 : 0.005703
23684 f-1 : 0.004328
23685 f+2 : 0.003778
23686 f-2 : 0.002095
23687 f+3 : 0.000432
23688 f-3 : 0.003096
23689 23 C s : 2.832554 s : 2.832554
23690 pz : 1.047674 p : 3.131062
23691 px : 1.064147
23692 py : 1.019241
23693 dz2 : 0.085291 d : 0.258347
23694 dxz : 0.014568
23695 dyz : 0.043228
23696 dx2y2 : 0.028829
23697 dxy : 0.086430
23698 f0 : 0.002860 f : 0.024821
23699 f+1 : 0.001844
23700 f-1 : 0.005359
23701 f+2 : 0.004173
23702 f-2 : 0.003772
23703 f+3 : 0.002187
23704 f-3 : 0.004626
23705 24 H s : 0.808124 s : 0.808124
23706 pz : 0.012987 p : 0.060468
23707 px : 0.028448
23708 py : 0.019034
23709 25 H s : 0.812954 s : 0.812954
23710 pz : 0.033554 p : 0.060625
23711 px : 0.013521
23712 py : 0.013549
23713 26 H s : 0.813434 s : 0.813434
23714 pz : 0.015152 p : 0.061016
23715 px : 0.026459
23716 py : 0.019404
23717 27 H s : 0.810258 s : 0.810258
23718 pz : 0.018754 p : 0.060718
23719 px : 0.013132
23720 py : 0.028832
23721 28 H s : 0.807613 s : 0.807613
23722 pz : 0.012503 p : 0.060468
23723 px : 0.029752
23724 py : 0.018212
23725 29 H s : 0.814854 s : 0.814854
23726 pz : 0.015270 p : 0.061489
23727 px : 0.025443
23728 py : 0.020776
23729 30 H s : 0.803131 s : 0.803131
23730 pz : 0.018194 p : 0.061322
23731 px : 0.012906
23732 py : 0.030221
23733 31 H s : 0.803920 s : 0.803920
23734 pz : 0.035665 p : 0.062483
23735 px : 0.013167
23736 py : 0.013651
23737 32 H s : 0.804977 s : 0.804977
23738 pz : 0.013887 p : 0.060193
23739 px : 0.026472
23740 py : 0.019833
23741 33 H s : 0.808120 s : 0.808120
23742 pz : 0.012985 p : 0.060469
23743 px : 0.028460
23744 py : 0.019024
23745 34 H s : 0.813427 s : 0.813427
23746 pz : 0.015149 p : 0.061015
23747 px : 0.026447
23748 py : 0.019419
23749 35 H s : 0.812953 s : 0.812953
23750 pz : 0.033550 p : 0.060627
23751 px : 0.013523
23752 py : 0.013553
23753 36 H s : 0.803170 s : 0.803170
23754 pz : 0.018197 p : 0.061312
23755 px : 0.012906
23756 py : 0.030209
23757 37 H s : 0.804964 s : 0.804964
23758 pz : 0.013884 p : 0.060195
23759 px : 0.026492
23760 py : 0.019819
23761 38 H s : 0.803976 s : 0.803976
23762 pz : 0.035654 p : 0.062482
23763 px : 0.013171
23764 py : 0.013656
23765 39 H s : 0.810255 s : 0.810255
23766 pz : 0.018766 p : 0.060719
23767 px : 0.013131
23768 py : 0.028822
23769 40 H s : 0.814854 s : 0.814854
23770 pz : 0.015267 p : 0.061488
23771 px : 0.025427
23772 py : 0.020794
23773 41 H s : 0.807610 s : 0.807610
23774 pz : 0.012502 p : 0.060468
23775 px : 0.029766
23776 py : 0.018201
23777 42 C s : 3.029776 s : 3.029776
23778 pz : 0.895568 p : 2.536433
23779 px : 0.732879
23780 py : 0.907986
23781 dz2 : 0.130114 d : 0.539485
23782 dxz : 0.087876
23783 dyz : 0.133845
23784 dx2y2 : 0.093804
23785 dxy : 0.093846
23786 f0 : 0.010557 f : 0.088206
23787 f+1 : 0.005497
23788 f-1 : 0.021613
23789 f+2 : 0.017982
23790 f-2 : 0.016604
23791 f+3 : 0.007607
23792 f-3 : 0.008346
23793 43 C s : 3.029803 s : 3.029803
23794 pz : 0.895651 p : 2.536439
23795 px : 0.732964
23796 py : 0.907824
23797 dz2 : 0.130130 d : 0.539460
23798 dxz : 0.087911
23799 dyz : 0.133814
23800 dx2y2 : 0.093787
23801 dxy : 0.093818
23802 f0 : 0.010562 f : 0.088202
23803 f+1 : 0.005509
23804 f-1 : 0.021602
23805 f+2 : 0.017980
23806 f-2 : 0.016605
23807 f+3 : 0.007601
23808 f-3 : 0.008343
23809 44 O s : 3.399091 s : 3.399091
23810 pz : 1.457145 p : 4.307862
23811 px : 1.384470
23812 py : 1.466246
23813 dz2 : 0.012436 d : 0.064322
23814 dxz : 0.009111
23815 dyz : 0.022619
23816 dx2y2 : 0.010124
23817 dxy : 0.010031
23818 f0 : 0.000690 f : 0.006150
23819 f+1 : 0.000343
23820 f-1 : 0.001545
23821 f+2 : 0.001312
23822 f-2 : 0.001272
23823 f+3 : 0.000531
23824 f-3 : 0.000457
23825 45 O s : 3.399097 s : 3.399097
23826 pz : 1.457174 p : 4.307852
23827 px : 1.384506
23828 py : 1.466172
23829 dz2 : 0.012441 d : 0.064323
23830 dxz : 0.009122
23831 dyz : 0.022612
23832 dx2y2 : 0.010116
23833 dxy : 0.010032
23834 f0 : 0.000690 f : 0.006150
23835 f+1 : 0.000344
23836 f-1 : 0.001545
23837 f+2 : 0.001311
23838 f-2 : 0.001273
23839 f+3 : 0.000531
23840 f-3 : 0.000457
23841 46 H s : 0.795600 s : 0.795600
23842 pz : 0.023958 p : 0.058557
23843 px : 0.021355
23844 py : 0.013243
23845 47 C s : 2.773298 s : 2.773298
23846 pz : 1.024654 p : 2.948258
23847 px : 1.031976
23848 py : 0.891629
23849 dz2 : 0.084447 d : 0.388023
23850 dxz : 0.168847
23851 dyz : 0.041165
23852 dx2y2 : 0.045469
23853 dxy : 0.048094
23854 f0 : 0.009600 f : 0.042225
23855 f+1 : 0.009756
23856 f-1 : 0.005595
23857 f+2 : 0.006815
23858 f-2 : 0.001384
23859 f+3 : 0.004399
23860 f-3 : 0.004675
23861 48 C s : 2.761279 s : 2.761279
23862 pz : 0.991082 p : 2.910872
23863 px : 1.042345
23864 py : 0.877445
23865 dz2 : 0.118711 d : 0.391000
23866 dxz : 0.120924
23867 dyz : 0.016007
23868 dx2y2 : 0.066368
23869 dxy : 0.068990
23870 f0 : 0.007992 f : 0.041595
23871 f+1 : 0.009751
23872 f-1 : 0.001475
23873 f+2 : 0.007863
23874 f-2 : 0.004990
23875 f+3 : 0.005010
23876 f-3 : 0.004515
23877 49 H s : 0.784432 s : 0.784432
23878 pz : 0.032773 p : 0.059610
23879 px : 0.013497
23880 py : 0.013340
23881 50 C s : 2.719177 s : 2.719177
23882 pz : 1.020025 p : 2.854366
23883 px : 1.040583
23884 py : 0.793757
23885 dz2 : 0.129513 d : 0.427785
23886 dxz : 0.139311
23887 dyz : 0.068939
23888 dx2y2 : 0.048424
23889 dxy : 0.041599
23890 f0 : 0.010864 f : 0.045962
23891 f+1 : 0.012006
23892 f-1 : 0.004401
23893 f+2 : 0.007283
23894 f-2 : 0.006517
23895 f+3 : 0.002316
23896 f-3 : 0.002576
23897 51 C s : 2.763613 s : 2.763613
23898 pz : 1.010731 p : 2.919208
23899 px : 1.024292
23900 py : 0.884186
23901 dz2 : 0.084504 d : 0.393493
23902 dxz : 0.175020
23903 dyz : 0.037608
23904 dx2y2 : 0.048475
23905 dxy : 0.047886
23906 f0 : 0.009324 f : 0.041437
23907 f+1 : 0.009767
23908 f-1 : 0.004846
23909 f+2 : 0.006993
23910 f-2 : 0.001389
23911 f+3 : 0.004394
23912 f-3 : 0.004723
23913 52 H s : 0.786876 s : 0.786876
23914 pz : 0.023944 p : 0.058453
23915 px : 0.021179
23916 py : 0.013331
23917 53 C s : 2.772911 s : 2.772911
23918 pz : 0.996717 p : 2.949864
23919 px : 1.060066
23920 py : 0.893081
23921 dz2 : 0.110019 d : 0.389150
23922 dxz : 0.125801
23923 dyz : 0.017937
23924 dx2y2 : 0.062672
23925 dxy : 0.072721
23926 f0 : 0.007930 f : 0.042360
23927 f+1 : 0.009728
23928 f-1 : 0.001759
23929 f+2 : 0.007898
23930 f-2 : 0.005538
23931 f+3 : 0.005032
23932 f-3 : 0.004475
23933 54 H s : 0.795425 s : 0.795425
23934 pz : 0.032315 p : 0.058591
23935 px : 0.012997
23936 py : 0.013279
23937 55 C s : 2.773426 s : 2.773426
23938 pz : 1.065310 p : 2.949430
23939 px : 0.993636
23940 py : 0.890483
23941 dz2 : 0.131655 d : 0.388016
23942 dxz : 0.115162
23943 dyz : 0.074754
23944 dx2y2 : 0.051244
23945 dxy : 0.015200
23946 f0 : 0.010398 f : 0.042531
23947 f+1 : 0.010788
23948 f-1 : 0.004104
23949 f+2 : 0.006537
23950 f-2 : 0.006637
23951 f+3 : 0.002989
23952 f-3 : 0.001078
23953 56 H s : 0.795504 s : 0.795504
23954 pz : 0.011893 p : 0.058673
23955 px : 0.033547
23956 py : 0.013233
23957 57 H s : 0.792913 s : 0.792913
23958 pz : 0.016721 p : 0.058852
23959 px : 0.013274
23960 py : 0.028858
23961 58 C s : 2.770591 s : 2.770591
23962 pz : 1.046188 p : 2.938826
23963 px : 0.882963
23964 py : 1.009674
23965 dz2 : 0.101296 d : 0.382569
23966 dxz : 0.054833
23967 dyz : 0.153712
23968 dx2y2 : 0.045242
23969 dxy : 0.027486
23970 f0 : 0.007467 f : 0.042381
23971 f+1 : 0.005485
23972 f-1 : 0.014914
23973 f+2 : 0.004675
23974 f-2 : 0.002761
23975 f+3 : 0.003088
23976 f-3 : 0.003991
23977 59 C s : 2.773126 s : 2.773126
23978 pz : 0.992177 p : 2.920995
23979 px : 0.859076
23980 py : 1.069742
23981 dz2 : 0.124724 d : 0.388648
23982 dxz : 0.011927
23983 dyz : 0.103646
23984 dx2y2 : 0.069870
23985 dxy : 0.078480
23986 f0 : 0.004485 f : 0.042600
23987 f+1 : 0.000093
23988 f-1 : 0.014188
23989 f+2 : 0.006629
23990 f-2 : 0.007719
23991 f+3 : 0.004094
23992 f-3 : 0.005392
23993 60 H s : 0.792151 s : 0.792151
23994 pz : 0.035152 p : 0.058499
23995 px : 0.012518
23996 py : 0.010828
23997 61 C s : 2.770585 s : 2.770585
23998 pz : 1.046147 p : 2.938816
23999 px : 0.882962
24000 py : 1.009708
24001 dz2 : 0.101265 d : 0.382557
24002 dxz : 0.054818
24003 dyz : 0.153732
24004 dx2y2 : 0.045239
24005 dxy : 0.027505
24006 f0 : 0.007467 f : 0.042382
24007 f+1 : 0.005487
24008 f-1 : 0.014914
24009 f+2 : 0.004675
24010 f-2 : 0.002757
24011 f+3 : 0.003091
24012 f-3 : 0.003992
24013 62 H s : 0.792905 s : 0.792905
24014 pz : 0.016727 p : 0.058853
24015 px : 0.013274
24016 py : 0.028852
24017 63 C s : 2.759089 s : 2.759089
24018 pz : 1.035924 p : 2.868656
24019 px : 0.831658
24020 py : 1.001074
24021 dz2 : 0.106479 d : 0.396385
24022 dxz : 0.061775
24023 dyz : 0.153548
24024 dx2y2 : 0.049215
24025 dxy : 0.025369
24026 f0 : 0.007297 f : 0.041802
24027 f+1 : 0.005828
24028 f-1 : 0.015132
24029 f+2 : 0.004554
24030 f-2 : 0.002685
24031 f+3 : 0.002590
24032 f-3 : 0.003716
24033 64 H s : 0.780015 s : 0.780015
24034 pz : 0.017353 p : 0.058887
24035 px : 0.012569
24036 py : 0.028966
24037 65 C s : 2.708541 s : 2.708541
24038 pz : 1.045899 p : 2.848266
24039 px : 0.785838
24040 py : 1.016529
24041 dz2 : 0.103807 d : 0.433312
24042 dxz : 0.042910
24043 dyz : 0.134489
24044 dx2y2 : 0.079041
24045 dxy : 0.073064
24046 f0 : 0.004134 f : 0.045501
24047 f+1 : 0.002002
24048 f-1 : 0.016307
24049 f+2 : 0.006973
24050 f-2 : 0.007602
24051 f+3 : 0.003236
24052 f-3 : 0.005246
24053 66 C s : 2.759115 s : 2.759115
24054 pz : 1.035910 p : 2.868695
24055 px : 0.831593
24056 py : 1.001192
24057 dz2 : 0.106434 d : 0.396329
24058 dxz : 0.061745
24059 dyz : 0.153577
24060 dx2y2 : 0.049188
24061 dxy : 0.025386
24062 f0 : 0.007296 f : 0.041798
24063 f+1 : 0.005829
24064 f-1 : 0.015131
24065 f+2 : 0.004553
24066 f-2 : 0.002681
24067 f+3 : 0.002592
24068 f-3 : 0.003715
24069 67 H s : 0.779754 s : 0.779754
24070 pz : 0.017377 p : 0.058920
24071 px : 0.012565
24072 py : 0.028978
24073 68 C s : 3.001479 s : 3.001479
24074 pz : 0.736944 p : 2.586628
24075 px : 1.111848
24076 py : 0.737836
24077 dz2 : 0.054795 d : 0.573310
24078 dxz : 0.179191
24079 dyz : 0.014728
24080 dx2y2 : 0.146841
24081 dxy : 0.177756
24082 f0 : 0.010338 f : 0.091319
24083 f+1 : 0.013116
24084 f-1 : 0.002001
24085 f+2 : 0.017987
24086 f-2 : 0.001015
24087 f+3 : 0.021260
24088 f-3 : 0.025603
24089 69 O s : 3.393549 s : 3.393549
24090 pz : 1.389499 p : 4.322162
24091 px : 1.545695
24092 py : 1.386968
24093 dz2 : 0.008447 d : 0.065597
24094 dxz : 0.015915
24095 dyz : 0.000220
24096 dx2y2 : 0.025406
24097 dxy : 0.015608
24098 f0 : 0.000583 f : 0.006172
24099 f+1 : 0.001142
24100 f-1 : 0.000095
24101 f+2 : 0.000991
24102 f-2 : 0.000009
24103 f+3 : 0.001902
24104 f-3 : 0.001450
24105
24106
24107 *****************************
24108 * MAYER POPULATION ANALYSIS *
24109 *****************************
24110
24111 NA - Mulliken gross atomic population
24112 ZA - Total nuclear charge
24113 QA - Mulliken gross atomic charge
24114 VA - Mayer's total valence
24115 BVA - Mayer's bonded valence
24116 FA - Mayer's free valence
24117
24118 ATOM NA ZA QA VA BVA FA
24119 0 Mn 25.0411 25.0000 -0.0411 5.9526 5.9526 -0.0000
24120 1 N 6.9097 7.0000 0.0903 3.2630 3.2630 -0.0000
24121 2 N 7.0139 7.0000 -0.0139 3.3572 3.3572 0.0000
24122 3 C 6.0872 6.0000 -0.0872 3.3945 3.3945 -0.0000
24123 4 C 6.0820 6.0000 -0.0820 3.8215 3.8215 -0.0000
24124 5 H 0.8193 1.0000 0.1807 0.9706 0.9706 0.0000
24125 6 C 6.2567 6.0000 -0.2567 4.0132 4.0132 0.0000
24126 7 H 0.8270 1.0000 0.1730 0.9687 0.9687 -0.0000
24127 8 B 4.6327 5.0000 0.3673 3.2378 3.2378 0.0000
24128 9 C 5.9885 6.0000 0.0115 3.9550 3.9550 0.0000
24129 10 C 6.3764 6.0000 -0.3764 3.9614 3.9614 0.0000
24130 11 C 6.3445 6.0000 -0.3445 3.8404 3.8404 0.0000
24131 12 C 6.3411 6.0000 -0.3411 3.8477 3.8477 0.0000
24132 13 N 6.9096 7.0000 0.0904 3.2630 3.2630 -0.0000
24133 14 N 7.0141 7.0000 -0.0141 3.3571 3.3571 -0.0000
24134 15 C 6.0879 6.0000 -0.0879 3.3940 3.3940 0.0000
24135 16 C 6.0818 6.0000 -0.0818 3.8210 3.8210 -0.0000
24136 17 H 0.8193 1.0000 0.1807 0.9705 0.9705 -0.0000
24137 18 C 6.2576 6.0000 -0.2576 4.0132 4.0132 -0.0000
24138 19 H 0.8265 1.0000 0.1735 0.9686 0.9686 -0.0000
24139 20 C 5.9885 6.0000 0.0115 3.9550 3.9550 -0.0000
24140 21 C 6.3767 6.0000 -0.3767 3.9614 3.9614 -0.0000
24141 22 C 6.3445 6.0000 -0.3445 3.8404 3.8404 -0.0000
24142 23 C 6.3411 6.0000 -0.3411 3.8477 3.8477 0.0000
24143 24 H 0.8672 1.0000 0.1328 0.9737 0.9737 -0.0000
24144 25 H 0.8674 1.0000 0.1326 0.9840 0.9840 0.0000
24145 26 H 0.8700 1.0000 0.1300 0.9769 0.9769 0.0000
24146 27 H 0.8666 1.0000 0.1334 0.9771 0.9771 0.0000
24147 28 H 0.8653 1.0000 0.1347 0.9743 0.9743 0.0000
24148 29 H 0.8690 1.0000 0.1310 0.9768 0.9768 -0.0000
24149 30 H 0.8643 1.0000 0.1357 0.9731 0.9731 -0.0000
24150 31 H 0.8664 1.0000 0.1336 0.9740 0.9740 0.0000
24151 32 H 0.8622 1.0000 0.1378 0.9715 0.9715 -0.0000
24152 33 H 0.8671 1.0000 0.1329 0.9737 0.9737 -0.0000
24153 34 H 0.8700 1.0000 0.1300 0.9769 0.9769 0.0000
24154 35 H 0.8674 1.0000 0.1326 0.9840 0.9840 0.0000
24155 36 H 0.8645 1.0000 0.1355 0.9732 0.9732 0.0000
24156 37 H 0.8622 1.0000 0.1378 0.9715 0.9715 -0.0000
24157 38 H 0.8667 1.0000 0.1333 0.9741 0.9741 0.0000
24158 39 H 0.8666 1.0000 0.1334 0.9771 0.9771 0.0000
24159 40 H 0.8690 1.0000 0.1310 0.9768 0.9768 0.0000
24160 41 H 0.8653 1.0000 0.1347 0.9743 0.9743 0.0000
24161 42 C 5.8483 6.0000 0.1517 3.2224 3.2224 0.0000
24162 43 C 5.8489 6.0000 0.1511 3.2233 3.2233 -0.0000
24163 44 O 8.1421 8.0000 -0.1421 2.3607 2.3607 0.0000
24164 45 O 8.1421 8.0000 -0.1421 2.3608 2.3608 -0.0000
24165 46 H 0.8755 1.0000 0.1245 0.9648 0.9648 0.0000
24166 47 C 6.1780 6.0000 -0.1780 3.8822 3.8822 -0.0000
24167 48 C 6.2417 6.0000 -0.2417 3.9028 3.9028 -0.0000
24168 49 H 0.8687 1.0000 0.1313 0.9614 0.9614 0.0000
24169 50 C 5.9475 6.0000 0.0525 3.5147 3.5147 -0.0000
24170 51 C 6.2580 6.0000 -0.2580 3.8087 3.8087 -0.0000
24171 52 H 0.8845 1.0000 0.1155 0.9795 0.9795 0.0000
24172 53 C 6.1147 6.0000 -0.1147 3.8149 3.8149 0.0000
24173 54 H 0.8736 1.0000 0.1264 0.9608 0.9608 -0.0000
24174 55 C 6.1320 6.0000 -0.1320 3.8535 3.8535 -0.0000
24175 56 H 0.8701 1.0000 0.1299 0.9601 0.9601 -0.0000
24176 57 H 0.8766 1.0000 0.1234 0.9655 0.9655 -0.0000
24177 58 C 6.1493 6.0000 -0.1493 3.8555 3.8555 -0.0000
24178 59 C 6.0824 6.0000 -0.0824 3.7990 3.7990 -0.0000
24179 60 H 0.8666 1.0000 0.1334 0.9588 0.9588 0.0000
24180 61 C 6.1495 6.0000 -0.1495 3.8564 3.8564 -0.0000
24181 62 H 0.8766 1.0000 0.1234 0.9654 0.9654 -0.0000
24182 63 C 6.1584 6.0000 -0.1584 3.9681 3.9681 -0.0000
24183 64 H 0.8879 1.0000 0.1121 0.9826 0.9826 -0.0000
24184 65 C 5.9455 6.0000 0.0545 3.5084 3.5084 -0.0000
24185 66 C 6.1591 6.0000 -0.1591 3.9682 3.9682 0.0000
24186 67 H 0.8864 1.0000 0.1136 0.9823 0.9823 -0.0000
24187 68 C 6.2260 6.0000 -0.2260 3.3016 3.3016 -0.0000
24188 69 O 8.1452 8.0000 -0.1452 2.3597 2.3597 0.0000
24189
24190 Mayer bond orders larger than 0.1
24191B( 0-Mn, 3-C ) : 0.7042 B( 0-Mn, 15-C ) : 0.7043 B( 0-Mn, 42-C ) : 1.0825
24192B( 0-Mn, 43-C ) : 1.0828 B( 0-Mn, 44-O ) : 0.1545 B( 0-Mn, 45-O ) : 0.1545
24193B( 0-Mn, 63-C ) : 0.1572 B( 0-Mn, 65-C ) : 0.1460 B( 0-Mn, 66-C ) : 0.1571
24194B( 0-Mn, 68-C ) : 1.1930 B( 0-Mn, 69-O ) : 0.1620 B( 1-N , 3-C ) : 1.2332
24195B( 1-N , 4-C ) : 1.0991 B( 1-N , 9-C ) : 0.8733 B( 2-N , 3-C ) : 1.3418
24196B( 2-N , 6-C ) : 1.1484 B( 2-N , 8-B ) : 0.8427 B( 4-C , 5-H ) : 0.9351
24197B( 4-C , 6-C ) : 1.6493 B( 6-C , 7-H ) : 0.9652 B( 8-B , 14-N ) : 0.8428
24198B( 8-B , 50-C ) : 0.8284 B( 8-B , 65-C ) : 0.9859 B( 9-C , 10-C ) : 0.9891
24199B( 9-C , 11-C ) : 0.9897 B( 9-C , 12-C ) : 0.9983 B( 10-C , 36-H ) : 0.9577
24200B( 10-C , 37-H ) : 0.9482 B( 10-C , 38-H ) : 0.9632 B( 11-C , 39-H ) : 0.9682
24201B( 11-C , 40-H ) : 0.9492 B( 11-C , 41-H ) : 0.9554 B( 12-C , 33-H ) : 0.9574
24202B( 12-C , 34-H ) : 0.9449 B( 12-C , 35-H ) : 0.9677 B( 13-N , 15-C ) : 1.2330
24203B( 13-N , 16-C ) : 1.0991 B( 13-N , 20-C ) : 0.8733 B( 14-N , 15-C ) : 1.3418
24204B( 14-N , 18-C ) : 1.1483 B( 16-C , 17-H ) : 0.9351 B( 16-C , 18-C ) : 1.6490
24205B( 18-C , 19-H ) : 0.9652 B( 20-C , 21-C ) : 0.9892 B( 20-C , 22-C ) : 0.9898
24206B( 20-C , 23-C ) : 0.9983 B( 21-C , 30-H ) : 0.9577 B( 21-C , 31-H ) : 0.9630
24207B( 21-C , 32-H ) : 0.9483 B( 22-C , 27-H ) : 0.9682 B( 22-C , 28-H ) : 0.9554
24208B( 22-C , 29-H ) : 0.9492 B( 23-C , 24-H ) : 0.9574 B( 23-C , 25-H ) : 0.9677
24209B( 23-C , 26-H ) : 0.9449 B( 42-C , 44-O ) : 2.1475 B( 43-C , 45-O ) : 2.1476
24210B( 46-H , 47-C ) : 0.9934 B( 47-C , 48-C ) : 1.3875 B( 47-C , 55-C ) : 1.3785
24211B( 48-C , 49-H ) : 0.9715 B( 48-C , 50-C ) : 1.3832 B( 50-C , 51-C ) : 1.2467
24212B( 51-C , 52-H ) : 1.0278 B( 51-C , 53-C ) : 1.3521 B( 53-C , 54-H ) : 0.9899
24213B( 53-C , 55-C ) : 1.3613 B( 55-C , 56-H ) : 0.9823 B( 57-H , 58-C ) : 0.9930
24214B( 58-C , 59-C ) : 1.3424 B( 58-C , 66-C ) : 1.3705 B( 59-C , 60-H ) : 0.9874
24215B( 59-C , 61-C ) : 1.3425 B( 61-C , 62-H ) : 0.9930 B( 61-C , 63-C ) : 1.3708
24216B( 63-C , 64-H ) : 0.9768 B( 63-C , 65-C ) : 1.2356 B( 65-C , 66-C ) : 1.2373
24217B( 66-C , 67-H ) : 0.9760 B( 68-C , 69-O ) : 2.1250
24218
24219-------
24220TIMINGS
24221-------
24222
24223Total SCF time: 0 days 0 hours 2 min 21 sec
24224
24225Total time .... 141.430 sec
24226Sum of individual times .... 134.954 sec ( 95.4%)
24227
24228Fock matrix formation .... 110.255 sec ( 78.0%)
24229 Split-RI-J .... 26.447 sec ( 24.0% of F)
24230 XC integration .... 60.652 sec ( 55.0% of F)
24231 Basis function eval. .... 8.014 sec ( 13.2% of XC)
24232 Density eval. .... 25.490 sec ( 42.0% of XC)
24233 XC-Functional eval. .... 1.040 sec ( 1.7% of XC)
24234 XC-Potential eval. .... 12.083 sec ( 19.9% of XC)
24235Diagonalization .... 5.291 sec ( 3.7%)
24236Density matrix formation .... 0.308 sec ( 0.2%)
24237Population analysis .... 4.118 sec ( 2.9%)
24238Initial guess .... 1.389 sec ( 1.0%)
24239Orbital Transformation .... 0.000 sec ( 0.0%)
24240Orbital Orthonormalization .... 1.264 sec ( 0.9%)
24241DIIS solution .... 7.242 sec ( 5.1%)
24242Grid generation .... 6.351 sec ( 4.5%)
24243
24244
24245-------------------------------------------------------------------------------
24246 DFT DISPERSION CORRECTION
24247
24248 DFTD3 V3.1 Rev 1
24249 USING Becke-Johnson damping
24250-------------------------------------------------------------------------------
24251The TPSS functional is recognized
24252Using three-body term ABC
24253Active option DFTDOPT ... 4
24254
24255molecular C6(AA) [au] = 58832.128833
24256
24257
24258 DFT-D V3
24259 parameters
24260 s6 scaling factor : 1.0000
24261 a1 scaling factor : 0.4535
24262 s8 scaling factor : 1.9435
24263 a2 scaling factor : 4.4752
24264 Damping factor alpha9(ATM): 16.0000
24265 ad hoc parameters k1-k3 : 16.0000 1.3333 -4.0000
24266
24267 Edisp/kcal,au: -98.307774654801 -0.156663394310
24268 E6 /kcal : -48.980278855
24269 E8 /kcal : -50.263410477
24270 E6(ABC) : 0.935914677
24271 % E8 : 51.128621977
24272 % E6(ABC) : -0.952025087
24273
24274------------------------- ----------------
24275Dispersion correction -0.156663394
24276------------------------- ----------------
24277
24278
24279------------------------- --------------------
24280FINAL SINGLE POINT ENERGY -2746.163126907557
24281------------------------- --------------------
24282
24283 *** OPTIMIZATION RUN DONE ***
24284
24285 ***************************************
24286 * ORCA property calculations *
24287 ***************************************
24288
24289 ---------------------
24290 Active property flags
24291 ---------------------
24292 (+) Dipole Moment
24293
24294
24295------------------------------------------------------------------------------
24296 ORCA ELECTRIC PROPERTIES CALCULATION
24297------------------------------------------------------------------------------
24298
24299Dipole Moment Calculation ... on
24300Quadrupole Moment Calculation ... off
24301Polarizability Calculation ... off
24302GBWName ... MnCO3_tBuNHC_Ph_THF_optfreq.gbw
24303Electron density file ... MnCO3_tBuNHC_Ph_THF_optfreq.scfp.tmp
24304The origin for moment calculation is the CENTER OF MASS = (-0.035602, 0.000008 0.127233)
24305
24306-------------
24307DIPOLE MOMENT
24308-------------
24309 X Y Z
24310Electronic contribution: -2.25721 -0.00129 22.82977
24311Nuclear contribution : 2.13301 -0.00037 -24.81262
24312 -----------------------------------------
24313Total Dipole Moment : -0.12421 -0.00166 -1.98285
24314 -----------------------------------------
24315Magnitude (a.u.) : 1.98674
24316Magnitude (Debye) : 5.04988
24317
24318
24319----------------------------------------------------------------------------
24320 ORCA NUMERICAL FREQUENCIES
24321 (16-process run)
24322----------------------------------------------------------------------------
24323
24324Number of atoms ... 70
24325Central differences ... used
24326Number of displacements ... 420
24327Numerical increment ... 0.005 bohr
24328IR-spectrum generation ... on
24329Raman-spectrum generation ... off
24330Surface Crossing Hessian ... off
24331
24332The output will be reduced. Please look at the following files:
24333SCF program output ... >MnCO3_tBuNHC_Ph_THF_optfreq.lastscf
24334Integral program output ... >MnCO3_tBuNHC_Ph_THF_optfreq.lastint
24335Gradient program output ... >MnCO3_tBuNHC_Ph_THF_optfreq.lastgrad
24336Dipole moment program output ... >MnCO3_tBuNHC_Ph_THF_optfreq.lastmom
24337
24338
24339 <<<Energy and Gradient at the input geometry>>>
24340 <<<Displacing 4/coordinate 2 (+)>>>
24341 <<<Displacing 2/coordinate 3 (+)>>>
24342 <<<Displacing 1/coordinate 2 (+)>>>
24343 <<<Displacing 1/coordinate 1 (+)>>>
24344 <<<Displacing 1/coordinate 3 (+)>>>
24345 <<<Displacing 5/coordinate 3 (+)>>>
24346 <<<Displacing 4/coordinate 1 (+)>>>
24347 <<<Displacing 3/coordinate 2 (+)>>>
24348 <<<Displacing 4/coordinate 3 (+)>>>
24349 <<<Displacing 3/coordinate 3 (+)>>>
24350 <<<Displacing 5/coordinate 1 (+)>>>
24351 <<<Displacing 3/coordinate 1 (+)>>>
24352 <<<Displacing 2/coordinate 2 (+)>>>
24353 <<<Displacing 2/coordinate 1 (+)>>>
24354 <<<Displacing 5/coordinate 2 (+)>>>
24355 <<<Displacing 6/coordinate 1 (+)>>>
24356 <<<Displacing 6/coordinate 1 (-)>>>
24357 <<<Displacing 2/coordinate 1 (-)>>>
24358 <<<Displacing 1/coordinate 1 (-)>>>
24359 <<<Displacing 2/coordinate 3 (-)>>>
24360 <<<Displacing 5/coordinate 3 (-)>>>
24361 <<<Displacing 3/coordinate 3 (-)>>>
24362 <<<Displacing 4/coordinate 2 (-)>>>
24363 <<<Displacing 3/coordinate 2 (-)>>>
24364 <<<Displacing 5/coordinate 2 (-)>>>
24365 <<<Displacing 1/coordinate 2 (-)>>>
24366 <<<Displacing 4/coordinate 3 (-)>>>
24367 <<<Displacing 4/coordinate 1 (-)>>>
24368 <<<Displacing 5/coordinate 1 (-)>>>
24369 <<<Displacing 2/coordinate 2 (-)>>>
24370 <<<Displacing 3/coordinate 1 (-)>>>
24371 <<<Displacing 1/coordinate 3 (-)>>>
24372 <<<Displacing 6/coordinate 2 (+)>>>
24373 <<<Displacing 6/coordinate 3 (+)>>>
24374 <<<Displacing 7/coordinate 1 (+)>>>
24375 <<<Displacing 7/coordinate 2 (+)>>>
24376 <<<Displacing 7/coordinate 3 (+)>>>
24377 <<<Displacing 8/coordinate 1 (+)>>>
24378 <<<Displacing 8/coordinate 2 (+)>>>
24379 <<<Displacing 8/coordinate 3 (+)>>>
24380 <<<Displacing 9/coordinate 1 (+)>>>
24381 <<<Displacing 9/coordinate 2 (+)>>>
24382 <<<Displacing 9/coordinate 3 (+)>>>
24383 <<<Displacing 10/coordinate 1 (+)>>>
24384 <<<Displacing 10/coordinate 2 (+)>>>
24385 <<<Displacing 10/coordinate 3 (+)>>>
24386 <<<Displacing 11/coordinate 1 (+)>>>
24387 <<<Displacing 11/coordinate 2 (+)>>>
24388 <<<Displacing 6/coordinate 2 (-)>>>
24389 <<<Displacing 6/coordinate 3 (-)>>>
24390 <<<Displacing 8/coordinate 1 (-)>>>
24391 <<<Displacing 8/coordinate 2 (-)>>>
24392 <<<Displacing 8/coordinate 3 (-)>>>
24393 <<<Displacing 7/coordinate 1 (-)>>>
24394 <<<Displacing 7/coordinate 3 (-)>>>
24395 <<<Displacing 7/coordinate 2 (-)>>>
24396 <<<Displacing 9/coordinate 2 (-)>>>
24397 <<<Displacing 9/coordinate 1 (-)>>>
24398 <<<Displacing 9/coordinate 3 (-)>>>
24399 <<<Displacing 10/coordinate 1 (-)>>>
24400 <<<Displacing 10/coordinate 2 (-)>>>
24401 <<<Displacing 10/coordinate 3 (-)>>>
24402 <<<Displacing 11/coordinate 1 (-)>>>
24403 <<<Displacing 11/coordinate 2 (-)>>>
24404 <<<Displacing 11/coordinate 3 (+)>>>
24405 <<<Displacing 12/coordinate 1 (+)>>>
24406 <<<Displacing 12/coordinate 2 (+)>>>
24407 <<<Displacing 12/coordinate 3 (+)>>>
24408 <<<Displacing 13/coordinate 1 (+)>>>
24409 <<<Displacing 13/coordinate 2 (+)>>>
24410 <<<Displacing 13/coordinate 3 (+)>>>
24411 <<<Displacing 14/coordinate 1 (+)>>>
24412 <<<Displacing 14/coordinate 2 (+)>>>
24413 <<<Displacing 15/coordinate 1 (+)>>>
24414 <<<Displacing 15/coordinate 2 (+)>>>
24415 <<<Displacing 14/coordinate 3 (+)>>>
24416 <<<Displacing 15/coordinate 3 (+)>>>
24417 <<<Displacing 16/coordinate 1 (+)>>>
24418 <<<Displacing 16/coordinate 2 (+)>>>
24419 <<<Displacing 16/coordinate 3 (+)>>>
24420 <<<Displacing 11/coordinate 3 (-)>>>
24421 <<<Displacing 12/coordinate 1 (-)>>>
24422 <<<Displacing 13/coordinate 1 (-)>>>
24423 <<<Displacing 12/coordinate 3 (-)>>>
24424 <<<Displacing 12/coordinate 2 (-)>>>
24425 <<<Displacing 13/coordinate 3 (-)>>>
24426 <<<Displacing 13/coordinate 2 (-)>>>
24427 <<<Displacing 14/coordinate 1 (-)>>>
24428 <<<Displacing 15/coordinate 2 (-)>>>
24429 <<<Displacing 14/coordinate 3 (-)>>>
24430 <<<Displacing 15/coordinate 3 (-)>>>
24431 <<<Displacing 14/coordinate 2 (-)>>>
24432 <<<Displacing 16/coordinate 2 (-)>>>
24433 <<<Displacing 16/coordinate 1 (-)>>>
24434 <<<Displacing 15/coordinate 1 (-)>>>
24435 <<<Displacing 16/coordinate 3 (-)>>>
24436 <<<Displacing 17/coordinate 1 (+)>>>
24437 <<<Displacing 17/coordinate 2 (+)>>>
24438 <<<Displacing 17/coordinate 3 (+)>>>
24439 <<<Displacing 18/coordinate 1 (+)>>>
24440 <<<Displacing 18/coordinate 2 (+)>>>
24441 <<<Displacing 18/coordinate 3 (+)>>>
24442 <<<Displacing 19/coordinate 1 (+)>>>
24443 <<<Displacing 19/coordinate 2 (+)>>>
24444 <<<Displacing 19/coordinate 3 (+)>>>
24445 <<<Displacing 20/coordinate 1 (+)>>>
24446 <<<Displacing 20/coordinate 2 (+)>>>
24447 <<<Displacing 20/coordinate 3 (+)>>>
24448 <<<Displacing 21/coordinate 1 (+)>>>
24449 <<<Displacing 21/coordinate 2 (+)>>>
24450 <<<Displacing 21/coordinate 3 (+)>>>
24451 <<<Displacing 22/coordinate 1 (+)>>>
24452 <<<Displacing 17/coordinate 1 (-)>>>
24453 <<<Displacing 18/coordinate 1 (-)>>>
24454 <<<Displacing 18/coordinate 2 (-)>>>
24455 <<<Displacing 17/coordinate 2 (-)>>>
24456 <<<Displacing 17/coordinate 3 (-)>>>
24457 <<<Displacing 18/coordinate 3 (-)>>>
24458 <<<Displacing 19/coordinate 1 (-)>>>
24459 <<<Displacing 19/coordinate 2 (-)>>>
24460 <<<Displacing 20/coordinate 2 (-)>>>
24461 <<<Displacing 20/coordinate 1 (-)>>>
24462 <<<Displacing 20/coordinate 3 (-)>>>
24463 <<<Displacing 19/coordinate 3 (-)>>>
24464 <<<Displacing 21/coordinate 3 (-)>>>
24465 <<<Displacing 21/coordinate 1 (-)>>>
24466 <<<Displacing 22/coordinate 1 (-)>>>
24467 <<<Displacing 21/coordinate 2 (-)>>>
24468 <<<Displacing 22/coordinate 2 (+)>>>
24469 <<<Displacing 22/coordinate 3 (+)>>>
24470 <<<Displacing 23/coordinate 1 (+)>>>
24471 <<<Displacing 23/coordinate 2 (+)>>>
24472 <<<Displacing 23/coordinate 3 (+)>>>
24473 <<<Displacing 24/coordinate 1 (+)>>>
24474 <<<Displacing 24/coordinate 2 (+)>>>
24475 <<<Displacing 24/coordinate 3 (+)>>>
24476 <<<Displacing 25/coordinate 1 (+)>>>
24477 <<<Displacing 25/coordinate 2 (+)>>>
24478 <<<Displacing 25/coordinate 3 (+)>>>
24479 <<<Displacing 26/coordinate 1 (+)>>>
24480 <<<Displacing 26/coordinate 2 (+)>>>
24481 <<<Displacing 26/coordinate 3 (+)>>>
24482 <<<Displacing 27/coordinate 1 (+)>>>
24483 <<<Displacing 27/coordinate 2 (+)>>>
24484 <<<Displacing 22/coordinate 2 (-)>>>
24485 <<<Displacing 23/coordinate 1 (-)>>>
24486 <<<Displacing 22/coordinate 3 (-)>>>
24487 <<<Displacing 23/coordinate 2 (-)>>>
24488 <<<Displacing 24/coordinate 1 (-)>>>
24489 <<<Displacing 23/coordinate 3 (-)>>>
24490 <<<Displacing 24/coordinate 2 (-)>>>
24491 <<<Displacing 24/coordinate 3 (-)>>>
24492 <<<Displacing 25/coordinate 1 (-)>>>
24493 <<<Displacing 26/coordinate 1 (-)>>>
24494 <<<Displacing 25/coordinate 2 (-)>>>
24495 <<<Displacing 25/coordinate 3 (-)>>>
24496 <<<Displacing 26/coordinate 2 (-)>>>
24497 <<<Displacing 27/coordinate 1 (-)>>>
24498 <<<Displacing 27/coordinate 2 (-)>>>
24499 <<<Displacing 26/coordinate 3 (-)>>>
24500 <<<Displacing 27/coordinate 3 (+)>>>
24501 <<<Displacing 28/coordinate 1 (+)>>>
24502 <<<Displacing 28/coordinate 2 (+)>>>
24503 <<<Displacing 28/coordinate 3 (+)>>>
24504 <<<Displacing 29/coordinate 1 (+)>>>
24505 <<<Displacing 29/coordinate 2 (+)>>>
24506 <<<Displacing 29/coordinate 3 (+)>>>
24507 <<<Displacing 30/coordinate 1 (+)>>>
24508 <<<Displacing 30/coordinate 2 (+)>>>
24509 <<<Displacing 30/coordinate 3 (+)>>>
24510 <<<Displacing 31/coordinate 1 (+)>>>
24511 <<<Displacing 31/coordinate 2 (+)>>>
24512 <<<Displacing 31/coordinate 3 (+)>>>
24513 <<<Displacing 32/coordinate 1 (+)>>>
24514 <<<Displacing 32/coordinate 2 (+)>>>
24515 <<<Displacing 32/coordinate 3 (+)>>>
24516 <<<Displacing 27/coordinate 3 (-)>>>
24517 <<<Displacing 28/coordinate 1 (-)>>>
24518 <<<Displacing 28/coordinate 2 (-)>>>
24519 <<<Displacing 28/coordinate 3 (-)>>>
24520 <<<Displacing 29/coordinate 1 (-)>>>
24521 <<<Displacing 29/coordinate 2 (-)>>>
24522 <<<Displacing 29/coordinate 3 (-)>>>
24523 <<<Displacing 30/coordinate 1 (-)>>>
24524 <<<Displacing 31/coordinate 1 (-)>>>
24525 <<<Displacing 30/coordinate 3 (-)>>>
24526 <<<Displacing 31/coordinate 2 (-)>>>
24527 <<<Displacing 30/coordinate 2 (-)>>>
24528 <<<Displacing 31/coordinate 3 (-)>>>
24529 <<<Displacing 32/coordinate 1 (-)>>>
24530 <<<Displacing 32/coordinate 2 (-)>>>
24531 <<<Displacing 32/coordinate 3 (-)>>>
24532 <<<Displacing 33/coordinate 1 (+)>>>
24533 <<<Displacing 33/coordinate 2 (+)>>>
24534 <<<Displacing 33/coordinate 3 (+)>>>
24535 <<<Displacing 34/coordinate 1 (+)>>>
24536 <<<Displacing 34/coordinate 2 (+)>>>
24537 <<<Displacing 34/coordinate 3 (+)>>>
24538 <<<Displacing 35/coordinate 1 (+)>>>
24539 <<<Displacing 35/coordinate 2 (+)>>>
24540 <<<Displacing 35/coordinate 3 (+)>>>
24541 <<<Displacing 36/coordinate 1 (+)>>>
24542 <<<Displacing 36/coordinate 2 (+)>>>
24543 <<<Displacing 36/coordinate 3 (+)>>>
24544 <<<Displacing 37/coordinate 1 (+)>>>
24545 <<<Displacing 37/coordinate 2 (+)>>>
24546 <<<Displacing 37/coordinate 3 (+)>>>
24547 <<<Displacing 38/coordinate 1 (+)>>>
24548 <<<Displacing 33/coordinate 2 (-)>>>
24549 <<<Displacing 33/coordinate 1 (-)>>>
24550 <<<Displacing 33/coordinate 3 (-)>>>
24551 <<<Displacing 34/coordinate 3 (-)>>>
24552 <<<Displacing 34/coordinate 2 (-)>>>
24553 <<<Displacing 34/coordinate 1 (-)>>>
24554 <<<Displacing 35/coordinate 1 (-)>>>
24555 <<<Displacing 35/coordinate 3 (-)>>>
24556 <<<Displacing 36/coordinate 1 (-)>>>
24557 <<<Displacing 35/coordinate 2 (-)>>>
24558 <<<Displacing 36/coordinate 2 (-)>>>
24559 <<<Displacing 36/coordinate 3 (-)>>>
24560 <<<Displacing 37/coordinate 1 (-)>>>
24561 <<<Displacing 37/coordinate 2 (-)>>>
24562 <<<Displacing 37/coordinate 3 (-)>>>
24563 <<<Displacing 38/coordinate 1 (-)>>>
24564 <<<Displacing 38/coordinate 2 (+)>>>
24565 <<<Displacing 38/coordinate 3 (+)>>>
24566 <<<Displacing 39/coordinate 1 (+)>>>
24567 <<<Displacing 39/coordinate 2 (+)>>>
24568 <<<Displacing 39/coordinate 3 (+)>>>
24569 <<<Displacing 40/coordinate 1 (+)>>>
24570 <<<Displacing 40/coordinate 2 (+)>>>
24571 <<<Displacing 40/coordinate 3 (+)>>>
24572 <<<Displacing 41/coordinate 1 (+)>>>
24573 <<<Displacing 41/coordinate 2 (+)>>>
24574 <<<Displacing 41/coordinate 3 (+)>>>
24575 <<<Displacing 42/coordinate 1 (+)>>>
24576 <<<Displacing 42/coordinate 2 (+)>>>
24577 <<<Displacing 42/coordinate 3 (+)>>>
24578 <<<Displacing 43/coordinate 1 (+)>>>
24579 <<<Displacing 38/coordinate 3 (-)>>>
24580 <<<Displacing 43/coordinate 2 (+)>>>
24581 <<<Displacing 39/coordinate 1 (-)>>>
24582 <<<Displacing 38/coordinate 2 (-)>>>
24583 <<<Displacing 39/coordinate 2 (-)>>>
24584 <<<Displacing 40/coordinate 1 (-)>>>
24585 <<<Displacing 39/coordinate 3 (-)>>>
24586 <<<Displacing 40/coordinate 3 (-)>>>
24587 <<<Displacing 40/coordinate 2 (-)>>>
24588 <<<Displacing 41/coordinate 1 (-)>>>
24589 <<<Displacing 41/coordinate 2 (-)>>>
24590 <<<Displacing 41/coordinate 3 (-)>>>
24591 <<<Displacing 42/coordinate 2 (-)>>>
24592 <<<Displacing 42/coordinate 1 (-)>>>
24593 <<<Displacing 42/coordinate 3 (-)>>>
24594 <<<Displacing 43/coordinate 3 (+)>>>
24595 <<<Displacing 44/coordinate 1 (+)>>>
24596 <<<Displacing 44/coordinate 2 (+)>>>
24597 <<<Displacing 44/coordinate 3 (+)>>>
24598 <<<Displacing 43/coordinate 1 (-)>>>
24599 <<<Displacing 45/coordinate 1 (+)>>>
24600 <<<Displacing 43/coordinate 2 (-)>>>
24601 <<<Displacing 45/coordinate 2 (+)>>>
24602 <<<Displacing 45/coordinate 3 (+)>>>
24603 <<<Displacing 46/coordinate 1 (+)>>>
24604 <<<Displacing 46/coordinate 2 (+)>>>
24605 <<<Displacing 46/coordinate 3 (+)>>>
24606 <<<Displacing 47/coordinate 1 (+)>>>
24607 <<<Displacing 47/coordinate 2 (+)>>>
24608 <<<Displacing 47/coordinate 3 (+)>>>
24609 <<<Displacing 48/coordinate 1 (+)>>>
24610 <<<Displacing 43/coordinate 3 (-)>>>
24611 <<<Displacing 44/coordinate 1 (-)>>>
24612 <<<Displacing 44/coordinate 2 (-)>>>
24613 <<<Displacing 45/coordinate 1 (-)>>>
24614 <<<Displacing 48/coordinate 2 (+)>>>
24615 <<<Displacing 48/coordinate 3 (+)>>>
24616 <<<Displacing 44/coordinate 3 (-)>>>
24617 <<<Displacing 45/coordinate 2 (-)>>>
24618 <<<Displacing 47/coordinate 1 (-)>>>
24619 <<<Displacing 47/coordinate 2 (-)>>>
24620 <<<Displacing 45/coordinate 3 (-)>>>
24621 <<<Displacing 46/coordinate 1 (-)>>>
24622 <<<Displacing 47/coordinate 3 (-)>>>
24623 <<<Displacing 46/coordinate 3 (-)>>>
24624 <<<Displacing 46/coordinate 2 (-)>>>
24625 <<<Displacing 48/coordinate 1 (-)>>>
24626 <<<Displacing 49/coordinate 1 (+)>>>
24627 <<<Displacing 49/coordinate 2 (+)>>>
24628 <<<Displacing 48/coordinate 2 (-)>>>
24629 <<<Displacing 48/coordinate 3 (-)>>>
24630 <<<Displacing 49/coordinate 3 (+)>>>
24631 <<<Displacing 50/coordinate 1 (+)>>>
24632 <<<Displacing 50/coordinate 2 (+)>>>
24633 <<<Displacing 50/coordinate 3 (+)>>>
24634 <<<Displacing 51/coordinate 1 (+)>>>
24635 <<<Displacing 51/coordinate 2 (+)>>>
24636 <<<Displacing 51/coordinate 3 (+)>>>
24637 <<<Displacing 52/coordinate 1 (+)>>>
24638 <<<Displacing 52/coordinate 2 (+)>>>
24639 <<<Displacing 52/coordinate 3 (+)>>>
24640 <<<Displacing 53/coordinate 1 (+)>>>
24641 <<<Displacing 53/coordinate 2 (+)>>>
24642 <<<Displacing 49/coordinate 1 (-)>>>
24643 <<<Displacing 49/coordinate 2 (-)>>>
24644 <<<Displacing 53/coordinate 3 (+)>>>
24645 <<<Displacing 50/coordinate 2 (-)>>>
24646 <<<Displacing 49/coordinate 3 (-)>>>
24647 <<<Displacing 50/coordinate 1 (-)>>>
24648 <<<Displacing 54/coordinate 1 (+)>>>
24649 <<<Displacing 50/coordinate 3 (-)>>>
24650 <<<Displacing 51/coordinate 2 (-)>>>
24651 <<<Displacing 51/coordinate 1 (-)>>>
24652 <<<Displacing 52/coordinate 2 (-)>>>
24653 <<<Displacing 51/coordinate 3 (-)>>>
24654 <<<Displacing 52/coordinate 1 (-)>>>
24655 <<<Displacing 53/coordinate 2 (-)>>>
24656 <<<Displacing 53/coordinate 1 (-)>>>
24657 <<<Displacing 52/coordinate 3 (-)>>>
24658 <<<Displacing 54/coordinate 2 (+)>>>
24659 <<<Displacing 54/coordinate 3 (+)>>>
24660 <<<Displacing 53/coordinate 3 (-)>>>
24661 <<<Displacing 55/coordinate 1 (+)>>>
24662 <<<Displacing 55/coordinate 2 (+)>>>
24663 <<<Displacing 55/coordinate 3 (+)>>>
24664 <<<Displacing 54/coordinate 1 (-)>>>
24665 <<<Displacing 56/coordinate 1 (+)>>>
24666 <<<Displacing 56/coordinate 2 (+)>>>
24667 <<<Displacing 56/coordinate 3 (+)>>>
24668 <<<Displacing 57/coordinate 1 (+)>>>
24669 <<<Displacing 57/coordinate 2 (+)>>>
24670 <<<Displacing 57/coordinate 3 (+)>>>
24671 <<<Displacing 58/coordinate 1 (+)>>>
24672 <<<Displacing 58/coordinate 2 (+)>>>
24673 <<<Displacing 58/coordinate 3 (+)>>>
24674 <<<Displacing 54/coordinate 2 (-)>>>
24675 <<<Displacing 59/coordinate 1 (+)>>>
24676 <<<Displacing 54/coordinate 3 (-)>>>
24677 <<<Displacing 55/coordinate 1 (-)>>>
24678 <<<Displacing 55/coordinate 2 (-)>>>
24679 <<<Displacing 59/coordinate 2 (+)>>>
24680 <<<Displacing 55/coordinate 3 (-)>>>
24681 <<<Displacing 56/coordinate 2 (-)>>>
24682 <<<Displacing 56/coordinate 1 (-)>>>
24683 <<<Displacing 57/coordinate 3 (-)>>>
24684 <<<Displacing 57/coordinate 2 (-)>>>
24685 <<<Displacing 57/coordinate 1 (-)>>>
24686 <<<Displacing 58/coordinate 1 (-)>>>
24687 <<<Displacing 56/coordinate 3 (-)>>>
24688 <<<Displacing 58/coordinate 2 (-)>>>
24689 <<<Displacing 58/coordinate 3 (-)>>>
24690 <<<Displacing 59/coordinate 3 (+)>>>
24691 <<<Displacing 60/coordinate 1 (+)>>>
24692 <<<Displacing 59/coordinate 1 (-)>>>
24693 <<<Displacing 60/coordinate 2 (+)>>>
24694 <<<Displacing 60/coordinate 3 (+)>>>
24695 <<<Displacing 61/coordinate 1 (+)>>>
24696 <<<Displacing 61/coordinate 2 (+)>>>
24697 <<<Displacing 61/coordinate 3 (+)>>>
24698 <<<Displacing 62/coordinate 1 (+)>>>
24699 <<<Displacing 59/coordinate 2 (-)>>>
24700 <<<Displacing 62/coordinate 2 (+)>>>
24701 <<<Displacing 62/coordinate 3 (+)>>>
24702 <<<Displacing 63/coordinate 1 (+)>>>
24703 <<<Displacing 63/coordinate 2 (+)>>>
24704 <<<Displacing 63/coordinate 3 (+)>>>
24705 <<<Displacing 64/coordinate 1 (+)>>>
24706 <<<Displacing 60/coordinate 1 (-)>>>
24707 <<<Displacing 59/coordinate 3 (-)>>>
24708 <<<Displacing 64/coordinate 2 (+)>>>
24709 <<<Displacing 60/coordinate 2 (-)>>>
24710 <<<Displacing 60/coordinate 3 (-)>>>
24711 <<<Displacing 61/coordinate 1 (-)>>>
24712 <<<Displacing 61/coordinate 2 (-)>>>
24713 <<<Displacing 61/coordinate 3 (-)>>>
24714 <<<Displacing 62/coordinate 1 (-)>>>
24715 <<<Displacing 63/coordinate 1 (-)>>>
24716 <<<Displacing 64/coordinate 3 (+)>>>
24717 <<<Displacing 62/coordinate 2 (-)>>>
24718 <<<Displacing 62/coordinate 3 (-)>>>
24719 <<<Displacing 63/coordinate 2 (-)>>>
24720 <<<Displacing 63/coordinate 3 (-)>>>
24721 <<<Displacing 64/coordinate 1 (-)>>>
24722 <<<Displacing 65/coordinate 1 (+)>>>
24723 <<<Displacing 65/coordinate 2 (+)>>>
24724 <<<Displacing 65/coordinate 3 (+)>>>
24725 <<<Displacing 64/coordinate 2 (-)>>>
24726 <<<Displacing 66/coordinate 1 (+)>>>
24727 <<<Displacing 66/coordinate 2 (+)>>>
24728 <<<Displacing 66/coordinate 3 (+)>>>
24729 <<<Displacing 67/coordinate 1 (+)>>>
24730 <<<Displacing 67/coordinate 2 (+)>>>
24731 <<<Displacing 67/coordinate 3 (+)>>>
24732 <<<Displacing 68/coordinate 1 (+)>>>
24733 <<<Displacing 68/coordinate 2 (+)>>>
24734 <<<Displacing 64/coordinate 3 (-)>>>
24735 <<<Displacing 68/coordinate 3 (+)>>>
24736 <<<Displacing 69/coordinate 1 (+)>>>
24737 <<<Displacing 69/coordinate 2 (+)>>>
24738 <<<Displacing 65/coordinate 1 (-)>>>
24739 <<<Displacing 65/coordinate 2 (-)>>>
24740 <<<Displacing 65/coordinate 3 (-)>>>
24741 <<<Displacing 67/coordinate 1 (-)>>>
24742 <<<Displacing 69/coordinate 3 (+)>>>
24743 <<<Displacing 66/coordinate 1 (-)>>>
24744 <<<Displacing 66/coordinate 2 (-)>>>
24745 <<<Displacing 66/coordinate 3 (-)>>>
24746 <<<Displacing 68/coordinate 1 (-)>>>
24747 <<<Displacing 67/coordinate 2 (-)>>>
24748 <<<Displacing 67/coordinate 3 (-)>>>
24749 <<<Displacing 68/coordinate 2 (-)>>>
24750 <<<Displacing 68/coordinate 3 (-)>>>
24751 <<<Displacing 70/coordinate 1 (+)>>>
24752 <<<Displacing 70/coordinate 2 (+)>>>
24753 <<<Displacing 69/coordinate 2 (-)>>>
24754 <<<Displacing 69/coordinate 1 (-)>>>
24755 <<<Displacing 70/coordinate 3 (+)>>>
24756 <<<Displacing 69/coordinate 3 (-)>>>
24757 <<<Displacing 70/coordinate 2 (-)>>>
24758 <<<Displacing 70/coordinate 1 (-)>>>
24759 <<<Displacing 70/coordinate 3 (-)>>>
24760
24761-----------------------
24762VIBRATIONAL FREQUENCIES
24763-----------------------
24764
24765 0: 0.00 cm**-1
24766 1: 0.00 cm**-1
24767 2: 0.00 cm**-1
24768 3: 0.00 cm**-1
24769 4: 0.00 cm**-1
24770 5: 0.00 cm**-1
24771 6: 18.99 cm**-1
24772 7: 24.56 cm**-1
24773 8: 36.71 cm**-1
24774 9: 39.72 cm**-1
24775 10: 45.63 cm**-1
24776 11: 53.70 cm**-1
24777 12: 54.96 cm**-1
24778 13: 64.57 cm**-1
24779 14: 68.40 cm**-1
24780 15: 75.75 cm**-1
24781 16: 80.91 cm**-1
24782 17: 81.54 cm**-1
24783 18: 92.74 cm**-1
24784 19: 115.86 cm**-1
24785 20: 120.43 cm**-1
24786 21: 122.89 cm**-1
24787 22: 141.13 cm**-1
24788 23: 148.21 cm**-1
24789 24: 166.21 cm**-1
24790 25: 172.23 cm**-1
24791 26: 179.85 cm**-1
24792 27: 187.96 cm**-1
24793 28: 197.29 cm**-1
24794 29: 202.46 cm**-1
24795 30: 211.32 cm**-1
24796 31: 217.25 cm**-1
24797 32: 221.86 cm**-1
24798 33: 232.00 cm**-1
24799 34: 232.33 cm**-1
24800 35: 246.93 cm**-1
24801 36: 253.01 cm**-1
24802 37: 255.44 cm**-1
24803 38: 257.29 cm**-1
24804 39: 265.31 cm**-1
24805 40: 308.64 cm**-1
24806 41: 313.25 cm**-1
24807 42: 326.80 cm**-1
24808 43: 334.02 cm**-1
24809 44: 335.23 cm**-1
24810 45: 356.86 cm**-1
24811 46: 358.11 cm**-1
24812 47: 365.40 cm**-1
24813 48: 370.08 cm**-1
24814 49: 377.00 cm**-1
24815 50: 388.80 cm**-1
24816 51: 397.28 cm**-1
24817 52: 403.12 cm**-1
24818 53: 442.43 cm**-1
24819 54: 449.32 cm**-1
24820 55: 469.60 cm**-1
24821 56: 471.60 cm**-1
24822 57: 472.44 cm**-1
24823 58: 480.74 cm**-1
24824 59: 483.34 cm**-1
24825 60: 497.46 cm**-1
24826 61: 509.47 cm**-1
24827 62: 527.91 cm**-1
24828 63: 547.06 cm**-1
24829 64: 569.30 cm**-1
24830 65: 575.67 cm**-1
24831 66: 582.49 cm**-1
24832 67: 613.01 cm**-1
24833 68: 615.08 cm**-1
24834 69: 622.96 cm**-1
24835 70: 630.46 cm**-1
24836 71: 642.33 cm**-1
24837 72: 644.55 cm**-1
24838 73: 647.87 cm**-1
24839 74: 653.55 cm**-1
24840 75: 689.64 cm**-1
24841 76: 692.82 cm**-1
24842 77: 701.59 cm**-1
24843 78: 702.20 cm**-1
24844 79: 713.69 cm**-1
24845 80: 723.79 cm**-1
24846 81: 730.79 cm**-1
24847 82: 735.49 cm**-1
24848 83: 745.49 cm**-1
24849 84: 806.54 cm**-1
24850 85: 809.12 cm**-1
24851 86: 816.46 cm**-1
24852 87: 824.51 cm**-1
24853 88: 827.44 cm**-1
24854 89: 844.21 cm**-1
24855 90: 860.56 cm**-1
24856 91: 867.69 cm**-1
24857 92: 886.06 cm**-1
24858 93: 915.31 cm**-1
24859 94: 915.57 cm**-1
24860 95: 928.03 cm**-1
24861 96: 930.61 cm**-1
24862 97: 930.96 cm**-1
24863 98: 941.31 cm**-1
24864 99: 963.18 cm**-1
24865 100: 963.57 cm**-1
24866 101: 976.63 cm**-1
24867 102: 979.98 cm**-1
24868 103: 986.47 cm**-1
24869 104: 987.29 cm**-1
24870 105: 991.40 cm**-1
24871 106: 993.54 cm**-1
24872 107: 1002.35 cm**-1
24873 108: 1003.17 cm**-1
24874 109: 1020.58 cm**-1
24875 110: 1024.84 cm**-1
24876 111: 1034.18 cm**-1
24877 112: 1034.57 cm**-1
24878 113: 1036.82 cm**-1
24879 114: 1042.68 cm**-1
24880 115: 1044.22 cm**-1
24881 116: 1044.33 cm**-1
24882 117: 1081.87 cm**-1
24883 118: 1084.25 cm**-1
24884 119: 1105.78 cm**-1
24885 120: 1111.35 cm**-1
24886 121: 1140.28 cm**-1
24887 122: 1141.21 cm**-1
24888 123: 1144.71 cm**-1
24889 124: 1157.94 cm**-1
24890 125: 1159.79 cm**-1
24891 126: 1176.42 cm**-1
24892 127: 1185.07 cm**-1
24893 128: 1193.16 cm**-1
24894 129: 1195.03 cm**-1
24895 130: 1197.33 cm**-1
24896 131: 1208.54 cm**-1
24897 132: 1215.67 cm**-1
24898 133: 1234.48 cm**-1
24899 134: 1235.07 cm**-1
24900 135: 1266.78 cm**-1
24901 136: 1270.00 cm**-1
24902 137: 1270.74 cm**-1
24903 138: 1281.21 cm**-1
24904 139: 1305.37 cm**-1
24905 140: 1306.38 cm**-1
24906 141: 1314.39 cm**-1
24907 142: 1324.54 cm**-1
24908 143: 1340.31 cm**-1
24909 144: 1342.21 cm**-1
24910 145: 1385.63 cm**-1
24911 146: 1386.45 cm**-1
24912 147: 1388.98 cm**-1
24913 148: 1390.10 cm**-1
24914 149: 1392.03 cm**-1
24915 150: 1400.10 cm**-1
24916 151: 1413.40 cm**-1
24917 152: 1414.48 cm**-1
24918 153: 1437.80 cm**-1
24919 154: 1445.68 cm**-1
24920 155: 1463.70 cm**-1
24921 156: 1463.91 cm**-1
24922 157: 1467.44 cm**-1
24923 158: 1467.65 cm**-1
24924 159: 1473.38 cm**-1
24925 160: 1474.27 cm**-1
24926 161: 1482.43 cm**-1
24927 162: 1482.76 cm**-1
24928 163: 1486.12 cm**-1
24929 164: 1486.36 cm**-1
24930 165: 1492.47 cm**-1
24931 166: 1500.60 cm**-1
24932 167: 1502.30 cm**-1
24933 168: 1507.32 cm**-1
24934 169: 1565.89 cm**-1
24935 170: 1567.70 cm**-1
24936 171: 1572.92 cm**-1
24937 172: 1580.99 cm**-1
24938 173: 1596.26 cm**-1
24939 174: 1605.99 cm**-1
24940 175: 1889.37 cm**-1
24941 176: 1912.26 cm**-1
24942 177: 1989.99 cm**-1
24943 178: 3005.33 cm**-1
24944 179: 3005.44 cm**-1
24945 180: 3010.09 cm**-1
24946 181: 3010.21 cm**-1
24947 182: 3025.71 cm**-1
24948 183: 3026.30 cm**-1
24949 184: 3073.46 cm**-1
24950 185: 3073.47 cm**-1
24951 186: 3075.84 cm**-1
24952 187: 3075.92 cm**-1
24953 188: 3076.42 cm**-1
24954 189: 3076.58 cm**-1
24955 190: 3081.09 cm**-1
24956 191: 3081.11 cm**-1
24957 192: 3087.56 cm**-1
24958 193: 3088.00 cm**-1
24959 194: 3108.42 cm**-1
24960 195: 3116.67 cm**-1
24961 196: 3121.87 cm**-1
24962 197: 3122.59 cm**-1
24963 198: 3123.85 cm**-1
24964 199: 3125.71 cm**-1
24965 200: 3127.44 cm**-1
24966 201: 3134.66 cm**-1
24967 202: 3134.93 cm**-1
24968 203: 3144.66 cm**-1
24969 204: 3148.55 cm**-1
24970 205: 3154.80 cm**-1
24971 206: 3241.03 cm**-1
24972 207: 3241.31 cm**-1
24973 208: 3261.89 cm**-1
24974 209: 3261.98 cm**-1
24975
24976
24977------------
24978NORMAL MODES
24979------------
24980
24981These modes are the cartesian displacements weighted by the diagonal matrix
24982M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom
24983Thus, these vectors are normalized but *not* orthogonal
24984
24985 0 1 2 3 4 5
24986 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
24987 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
24988 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
24989 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
24990 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
24991 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
24992 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
24993 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
24994 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
24995 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
24996 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
24997 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
24998 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
24999 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25001 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25002 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25003 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25004 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25005 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25006 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25007 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25008 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25009 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25010 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25011 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25012 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25013 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25014 28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25015 29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25016 30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25017 31 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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25019 33 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25020 34 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25021 35 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25022 36 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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25025 39 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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25027 41 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25028 42 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25029 43 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25030 44 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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25037 51 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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25076 90 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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25092 106 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25093 107 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25094 108 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25095 109 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25096 110 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25097 111 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25098 112 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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25104 118 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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25107 121 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25108 122 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25109 123 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25110 124 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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25113 127 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25114 128 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25115 129 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25116 130 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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25142 156 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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25146 160 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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25157 171 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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25176 190 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25177 191 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25178 192 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25179 193 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25180 194 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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25195 209 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25196 6 7 8 9 10 11
25197 0 0.006333 -0.001724 -0.000721 0.000362 -0.013368 -0.002578
25198 1 -0.004157 -0.029278 -0.004410 0.004116 0.000197 -0.010857
25199 2 -0.029025 0.004973 0.003215 0.000606 0.003801 -0.002494
25200 3 -0.015316 -0.009759 0.006741 -0.027041 0.023150 0.019365
25201 4 -0.036557 -0.017008 0.012857 0.036087 0.020691 0.018975
25202 5 0.018475 -0.001056 -0.006613 -0.027052 -0.049777 -0.038769
25203 6 -0.000584 -0.012040 0.002828 -0.006656 0.011327 0.006699
25204 7 -0.004897 -0.033382 0.011279 0.056310 0.009669 -0.004442
25205 8 -0.026414 0.041498 -0.011062 -0.015449 -0.059434 -0.008509
25206 9 -0.004081 -0.004324 0.005057 -0.011767 0.004199 0.009002
25207 10 -0.015101 -0.017391 0.019275 0.031290 -0.000500 0.003414
25208 11 -0.015191 0.000647 -0.020032 -0.011137 -0.016448 -0.015267
25209 12 -0.019617 -0.020498 0.003992 -0.032304 0.043032 0.022077
25210 13 -0.037177 -0.035324 -0.002957 0.065112 0.051846 0.015477
25211 14 0.028691 0.040628 0.015163 -0.044307 -0.124999 -0.041947
25212 15 -0.029840 -0.025312 0.002462 -0.045953 0.059788 0.027622
25213 16 -0.052027 -0.038015 -0.011139 0.073101 0.072327 0.022663
25214 17 0.055610 0.045349 0.030025 -0.057615 -0.161639 -0.054357
25215 18 -0.010332 -0.021960 0.001846 -0.019151 0.035664 0.014784
25216 19 -0.017324 -0.045547 -0.003709 0.077788 0.045776 0.002334
25217 20 0.000478 0.067136 0.012263 -0.038108 -0.131703 -0.024979
25218 21 -0.009818 -0.028522 -0.000097 -0.017532 0.045054 0.014810
25219 22 -0.010823 -0.058919 -0.012964 0.101261 0.061633 -0.001482
25220 23 -0.003035 0.100124 0.022714 -0.049523 -0.178745 -0.025219
25221 24 0.004713 -0.000489 -0.000542 -0.000707 0.012661 0.003649
25222 25 -0.000704 -0.008419 0.003732 0.052135 0.002589 -0.008280
25223 26 -0.031635 0.003259 0.003051 0.002520 -0.047515 -0.004385
25224 27 -0.029282 0.004286 0.011269 -0.045379 0.012363 0.028062
25225 28 -0.069921 0.019774 0.015447 0.000606 -0.011245 0.030280
25226 29 0.071791 -0.073364 0.017393 0.007120 0.021324 -0.022050
25227 30 -0.013241 0.001351 0.017293 -0.027853 0.005327 0.026936
25228 31 -0.051694 0.033441 0.076339 -0.001419 -0.047721 0.097049
25229 32 0.002385 -0.088037 -0.093219 -0.031988 0.098897 -0.125127
25230 33 -0.040725 -0.043665 -0.033200 -0.052283 0.097906 -0.013099
25231 34 -0.191490 0.079941 -0.115922 -0.078076 -0.009343 -0.090524
25232 35 0.097370 -0.092933 0.041072 0.023859 0.031911 -0.000333
25233 36 -0.047371 0.067747 0.055407 -0.075137 -0.074634 0.081312
25234 37 -0.003316 -0.013216 0.086363 0.043739 -0.012515 0.094766
25235 38 0.171675 -0.113191 0.134920 0.068609 0.004174 0.086762
25236 39 -0.010277 0.014754 -0.006250 0.025596 0.026776 0.017400
25237 40 0.030433 -0.027878 0.008955 0.035206 -0.017060 -0.028869
25238 41 0.018056 -0.006740 0.005440 0.028314 -0.045744 -0.022467
25239 42 0.002983 0.012369 -0.003390 0.005318 0.012003 0.003371
25240 43 -0.001999 -0.034617 0.011214 0.056743 -0.002524 -0.008178
25241 44 -0.033723 -0.036293 0.017503 0.021184 -0.054617 -0.006188
25242 45 -0.002276 0.005222 -0.005111 0.011227 0.005949 0.006200
25243 46 0.011186 -0.020857 0.018089 0.030276 0.003302 -0.022284
25244 47 -0.012291 0.003420 0.023800 0.012486 -0.014701 -0.016077
25245 48 -0.010927 0.027708 -0.003677 0.029339 0.046596 0.018850
25246 49 0.025289 -0.048475 -0.006870 0.066849 -0.043236 -0.013643
25247 50 0.014398 -0.055567 -0.015865 0.051584 -0.115954 -0.011068
25248 51 -0.018424 0.036075 -0.001737 0.041908 0.064684 0.024466
25249 52 0.037455 -0.056629 -0.016763 0.075786 -0.062293 -0.012986
25250 53 0.036514 -0.070140 -0.033780 0.066638 -0.150177 -0.009690
25251 54 -0.002487 0.026285 -0.002185 0.016262 0.037385 0.010546
25252 55 0.005129 -0.052913 -0.005299 0.080265 -0.034832 -0.002277
25253 56 -0.018196 -0.074303 -0.008376 0.047865 -0.122020 -0.002836
25254 57 -0.000078 0.033151 -0.000571 0.013768 0.046094 0.009602
25255 58 -0.004430 -0.065558 -0.013829 0.105452 -0.046734 0.008893
25256 59 -0.030988 -0.108497 -0.017044 0.063545 -0.165050 0.003212
25257 60 -0.027944 0.004136 -0.008864 0.045548 0.018362 0.029716
25258 61 0.073103 0.000917 0.006194 -0.004179 0.009784 -0.047106
25259 62 0.084582 0.052566 -0.029243 -0.011266 0.016271 -0.012146
25260 63 -0.010389 0.003132 -0.015566 0.028532 0.010989 0.027290
25261 64 0.070842 0.022445 0.066105 -0.017219 0.049602 -0.123783
25262 65 0.037709 0.090251 0.081309 0.008440 0.100035 -0.129037
25263 66 -0.020763 0.058247 0.030492 0.039674 0.102179 -0.022857
25264 67 0.185959 0.025011 -0.136170 -0.069232 -0.008581 0.079076
25265 68 0.110523 0.064801 -0.056114 -0.026586 0.022870 0.009388
25266 69 -0.070733 -0.058446 -0.044117 0.089766 -0.064161 0.098541
25267 70 0.010107 -0.012706 0.084243 0.032265 0.019691 -0.115765
25268 71 0.174367 0.062487 -0.156103 -0.059770 -0.013479 0.105659
25269 72 -0.087572 -0.070377 -0.046153 0.107777 -0.075293 0.107785
25270 73 0.042588 0.011062 0.082487 0.000630 0.042418 -0.127747
25271 74 0.224151 0.103304 -0.189527 -0.089998 0.029089 0.118050
25272 75 -0.072299 -0.091497 -0.070176 0.090339 -0.118401 0.139546
25273 76 -0.068519 -0.028498 0.184081 0.077573 0.033368 -0.203803
25274 77 0.155620 0.053732 -0.136435 -0.048971 -0.018519 0.091033
25275 78 -0.086018 -0.060855 -0.037923 0.106493 -0.060095 0.094675
25276 79 0.009023 -0.030214 0.046882 0.046354 -0.008737 -0.069616
25277 80 0.208923 0.038025 -0.234104 -0.075370 -0.072017 0.192861
25278 81 0.003216 0.097162 0.059321 0.013623 0.158075 -0.080232
25279 82 0.230390 0.034169 -0.194643 -0.095172 -0.016647 0.132510
25280 83 0.042871 0.052916 0.036289 0.012006 0.038743 -0.076767
25281 84 -0.029101 0.055194 0.026102 0.049582 0.099116 -0.008098
25282 85 0.212574 0.041512 -0.134802 -0.094474 0.008901 0.055410
25283 86 0.160714 0.111210 -0.084290 -0.059240 0.073291 0.021127
25284 87 -0.026586 0.064886 0.029088 0.047364 0.113361 -0.011761
25285 88 0.200955 0.018710 -0.188045 -0.069904 -0.030452 0.146538
25286 89 0.147642 0.040859 -0.138989 -0.044003 -0.036158 0.097957
25287 90 0.013976 0.052951 0.052506 0.011345 0.084637 -0.072079
25288 91 0.106557 0.037765 0.054346 -0.028380 0.058758 -0.126918
25289 92 -0.020676 0.072290 0.115724 0.025629 0.097987 -0.143962
25290 93 -0.005758 -0.040015 -0.082222 0.020380 -0.058346 0.105139
25291 94 0.004918 -0.003035 0.095445 0.002056 0.038363 -0.126711
25292 95 0.025506 0.083731 0.084775 0.012004 0.095056 -0.127124
25293 96 -0.024265 -0.003871 -0.023021 0.040515 0.003327 0.045629
25294 97 0.104103 0.050498 0.090403 -0.037844 0.083634 -0.173376
25295 98 0.075867 0.143878 0.121595 0.000259 0.168851 -0.196855
25296 99 -0.060502 0.082077 0.057113 -0.092232 -0.087263 0.084542
25297 100 -0.028586 0.015597 0.086118 0.014259 -0.038602 0.097921
25298 101 0.209838 -0.164194 0.153806 0.092903 0.054478 0.097235
25299 102 -0.063359 0.073712 0.046353 -0.094268 -0.071685 0.072171
25300 103 -0.011100 -0.026081 0.051418 0.052466 0.015055 0.060147
25301 104 0.223076 -0.105084 0.215810 0.099058 -0.050456 0.166981
25302 105 -0.033743 0.096207 0.091936 -0.063830 -0.130455 0.121861
25303 106 0.079452 -0.052936 0.175923 0.096817 -0.015806 0.175618
25304 107 0.154189 -0.099477 0.119183 0.057746 -0.003572 0.073816
25305 108 -0.015447 -0.044342 -0.054437 -0.025850 0.076181 -0.052872
25306 109 -0.082445 0.057552 0.067464 -0.012366 -0.058596 0.095688
25307 110 -0.052122 -0.053922 -0.123349 -0.051902 0.093251 -0.144764
25308 111 -0.021702 0.009768 0.025912 -0.037449 -0.001733 0.041728
25309 112 -0.069773 0.064820 0.104035 -0.015002 -0.081098 0.135457
25310 113 0.019189 -0.145536 -0.138434 -0.034263 0.168644 -0.174875
25311 114 0.010405 0.036786 0.086394 -0.007024 -0.062595 0.090265
25312 115 0.008899 -0.010413 0.101171 0.019918 -0.031746 0.108483
25313 116 -0.008132 -0.078419 -0.095787 -0.035487 0.093049 -0.125398
25314 117 -0.031669 -0.083249 -0.068523 -0.036971 0.156697 -0.061933
25315 118 -0.240696 0.103955 -0.170920 -0.110346 -0.008116 -0.142413
25316 119 0.021833 -0.058191 -0.045925 -0.024956 0.037355 -0.083232
25317 120 -0.047206 -0.047998 -0.030704 -0.059623 0.109057 -0.000476
25318 121 -0.215446 0.081509 -0.168845 -0.087697 0.009264 -0.154191
25319 122 0.150614 -0.086785 0.123569 0.055368 -0.021663 0.079065
25320 123 -0.047015 -0.038905 -0.027090 -0.060326 0.094146 0.000925
25321 124 -0.212257 0.101881 -0.109644 -0.099214 -0.029931 -0.069587
25322 125 0.138302 -0.149641 0.061478 0.053205 0.090348 0.017607
25323 126 0.023168 -0.016003 -0.025419 0.006075 -0.019413 -0.054297
25324 127 -0.016842 -0.063954 -0.049065 -0.013620 -0.006532 0.026140
25325 128 -0.020352 0.047867 0.060135 0.019455 0.011908 -0.027197
25326 129 0.032799 0.006816 0.023844 -0.004502 -0.015120 0.002301
25327 130 -0.001778 -0.066472 -0.049674 -0.014711 0.008076 -0.007836
25328 131 -0.034354 -0.038913 -0.054003 -0.019275 0.012114 0.000481
25329 132 0.032280 -0.024446 -0.044095 0.008036 -0.024399 -0.100769
25330 133 -0.032334 -0.096232 -0.084349 -0.028298 -0.018038 0.074478
25331 134 -0.007715 0.085175 0.104879 0.033879 0.026534 -0.059471
25332 135 0.050260 0.011956 0.044100 -0.004864 -0.015242 0.015567
25333 136 0.005312 -0.102289 -0.085958 -0.031055 0.021639 -0.009848
25334 137 -0.033840 -0.078619 -0.100345 -0.036080 0.026962 -0.006802
25335 138 0.008325 0.001140 -0.002404 -0.004316 0.089142 0.026168
25336 139 0.007678 0.001958 0.141132 -0.452793 -0.021245 0.013932
25337 140 -0.018085 0.008151 -0.003773 -0.008990 0.212426 0.071088
25338 141 0.006328 0.000078 -0.001180 -0.002020 0.039321 0.011584
25339 142 0.004749 -0.010181 0.102401 -0.302319 -0.013168 0.014580
25340 143 -0.019897 0.007223 -0.002667 -0.007032 0.168313 0.058189
25341 144 0.007132 0.000435 -0.001624 -0.002809 0.056751 0.016580
25342 145 0.003963 0.003631 0.066000 -0.183579 -0.009058 -0.005225
25343 146 -0.023603 0.005346 -0.000471 -0.002998 0.080115 0.032288
25344 147 0.010243 0.001717 -0.003223 -0.005761 0.119223 0.034566
25345 148 0.006537 0.027141 0.080053 -0.255294 -0.014527 -0.019903
25346 149 -0.024486 0.004916 0.000022 -0.002041 0.060451 0.026512
25347 150 0.004076 -0.000755 -0.000107 -0.000014 -0.003364 -0.000879
25348 151 0.000034 -0.012912 0.015040 0.015230 0.001683 -0.003627
25349 152 -0.026396 0.004146 0.001075 -0.000346 0.020024 0.014689
25350 153 0.000705 -0.002582 0.001962 0.003873 -0.087854 -0.025075
25351 154 -0.003659 -0.045575 -0.002909 0.099587 0.008191 0.014475
25352 155 -0.025148 0.004811 0.000335 -0.001796 0.050253 0.023555
25353 156 -0.001295 -0.003838 0.003250 0.006395 -0.142128 -0.040609
25354 157 -0.007358 -0.063440 -0.041025 0.241738 0.015808 0.015232
25355 158 -0.026901 0.003740 0.001506 0.000248 0.003021 0.009990
25356 159 -0.000097 -0.003014 0.002443 0.004906 -0.108246 -0.031178
25357 160 -0.002765 -0.058748 0.032182 -0.013331 0.004455 0.035489
25358 161 -0.021446 0.006653 -0.001858 -0.005760 0.137665 0.049252
25359 162 -0.003062 -0.004345 0.004066 0.007994 -0.173579 -0.050393
25360 163 -0.005476 -0.083696 0.018535 0.053742 0.009735 0.051708
25361 164 -0.020488 0.007085 -0.002355 -0.006781 0.158134 0.055251
25362 165 0.002787 -0.001689 0.000878 0.001838 -0.044091 -0.012559
25363 166 0.001565 -0.040888 0.086729 -0.219237 -0.006319 0.036836
25364 167 -0.018765 0.007825 -0.003336 -0.008352 0.195901 0.066188
25365 168 0.002148 -0.001982 0.001227 0.002506 -0.058292 -0.016665
25366 169 0.002252 -0.051696 0.115600 -0.312253 -0.009364 0.054415
25367 170 -0.015812 0.009181 -0.004969 -0.011408 0.261848 0.085216
25368 171 0.068346 0.148973 0.091380 0.045413 -0.040691 0.023657
25369 172 0.018052 0.204984 -0.060113 0.040434 -0.005954 0.001744
25370 173 -0.022446 0.113783 -0.032368 0.000585 -0.054658 -0.000007
25371 174 0.050638 0.082324 0.050480 0.024936 -0.027140 -0.002919
25372 175 0.015786 0.177545 -0.051196 0.041190 -0.005106 0.000509
25373 176 -0.026180 0.066723 -0.016125 0.002173 -0.053234 -0.001748
25374 177 0.041124 -0.004885 -0.002157 -0.001126 -0.054674 -0.076085
25375 178 0.018272 0.210722 -0.063826 0.039390 -0.006116 0.000927
25376 179 -0.031588 0.003151 0.003113 0.002898 -0.051798 -0.005095
25377 180 0.051132 -0.006214 -0.002427 -0.000971 -0.090487 -0.107186
25378 181 0.023074 0.266876 -0.081345 0.038397 -0.008217 0.003321
25379 182 -0.031529 0.003158 0.003104 0.002885 -0.051830 -0.005151
25380 183 0.019621 -0.090818 -0.054604 -0.027122 -0.036458 -0.109924
25381 184 0.015594 0.177590 -0.051212 0.041097 -0.004156 0.001062
25382 185 -0.037119 -0.060325 0.022382 0.003539 -0.048662 -0.007940
25383 186 0.013032 -0.159276 -0.095869 -0.047115 -0.057543 -0.168319
25384 187 0.017961 0.204934 -0.060144 0.040408 -0.005484 0.002047
25385 188 -0.041142 -0.107210 0.038602 0.004969 -0.046161 -0.008753
25386 189 0.007666 -0.082631 -0.051486 -0.025338 0.005799 -0.071371
25387 190 0.009728 0.106623 -0.027417 0.042701 -0.001394 -0.001480
25388 191 -0.036726 -0.056468 0.023508 0.004898 -0.048169 -0.006071
25389 192 -0.008163 -0.135779 -0.085697 -0.037511 0.012390 -0.094967
25390 193 0.007551 0.078544 -0.019181 0.043404 -0.001136 -0.003118
25391 194 -0.040206 -0.105137 0.038413 0.006263 -0.047470 -0.008965
25392 195 0.014000 -0.001165 -0.001508 -0.001639 0.030826 -0.001148
25393 196 0.006396 0.067451 -0.015604 0.043249 -0.000339 -0.003480
25394 197 -0.032402 0.003250 0.003142 0.002757 -0.050896 -0.003792
25395 198 0.037117 0.077686 0.047995 0.022622 0.015206 0.030707
25396 199 0.009721 0.106605 -0.027365 0.042937 -0.002067 -0.001620
25397 200 -0.026955 0.062877 -0.017239 0.000825 -0.052925 -0.002806
25398 201 0.042194 0.129642 0.082204 0.036989 0.030015 0.077864
25399 202 0.007088 0.078870 -0.019096 0.043243 -0.000545 -0.002759
25400 203 -0.022266 0.111016 -0.032155 0.000111 -0.055381 -0.001231
25401 204 -0.003449 -0.000345 -0.000299 0.000563 -0.011513 0.008323
25402 205 0.001197 -0.012997 0.036399 -0.007338 0.001391 -0.003275
25403 206 -0.083994 0.012449 0.005819 0.001722 0.005479 0.053975
25404 207 -0.005707 -0.000034 -0.000194 0.000607 -0.011391 0.010724
25405 208 0.002522 -0.009458 0.055722 -0.021552 0.001271 -0.006584
25406 209 -0.134816 0.019819 0.008934 0.003134 0.010519 0.109261
25407 12 13 14 15 16 17
25408 0 -0.000932 -0.000244 -0.045506 0.003032 -0.000302 -0.002339
25409 1 0.031400 -0.021773 -0.001538 -0.028618 0.018113 0.014399
25410 2 -0.002642 0.000391 0.044774 -0.002225 -0.015831 0.026011
25411 3 0.008196 0.062372 -0.012885 0.008932 -0.002836 -0.002672
25412 4 0.022906 0.019353 0.050001 -0.018448 -0.055194 0.015968
25413 5 0.008042 -0.051760 -0.036247 -0.049091 0.104040 0.002994
25414 6 -0.002711 0.025725 -0.042427 0.001126 0.007950 -0.006360
25415 7 0.012486 -0.028890 0.005145 -0.048655 -0.011308 -0.002484
25416 8 0.001917 -0.017345 -0.004166 0.009917 0.002772 0.033780
25417 9 0.000270 0.024410 -0.043940 0.003263 0.007485 -0.006207
25418 10 0.030521 -0.017548 0.013887 -0.042543 -0.004862 0.002098
25419 11 -0.009278 0.002014 0.019055 -0.003134 0.009633 0.028863
25420 12 0.007084 0.086482 0.007884 0.008904 -0.009746 -0.001849
25421 13 -0.002695 0.039357 0.064209 -0.011620 -0.093737 0.020868
25422 14 0.035955 -0.125953 -0.096016 -0.056562 0.155462 -0.004470
25423 15 0.010660 0.115018 0.031690 0.011596 -0.014139 0.001238
25424 16 -0.013426 0.068474 0.089442 0.003242 -0.131606 0.030325
25425 17 0.054947 -0.178078 -0.140956 -0.082352 0.221617 -0.021055
25426 18 0.000314 0.064833 -0.010109 0.004187 -0.003817 -0.004582
25427 19 -0.008615 0.008180 0.037241 -0.027716 -0.063047 0.012150
25428 20 0.031282 -0.105725 -0.077209 -0.023542 0.091412 0.012714
25429 21 -0.001884 0.073271 -0.002750 0.003475 -0.006789 -0.004731
25430 22 -0.026669 0.008901 0.037311 -0.023136 -0.067120 0.018659
25431 23 0.045381 -0.145897 -0.110854 -0.022546 0.100849 0.010404
25432 24 0.002193 -0.000778 -0.058386 0.003921 0.002683 -0.007505
25433 25 0.019980 -0.051605 -0.002557 -0.047499 -0.004500 -0.003591
25434 26 -0.004249 -0.000762 -0.003594 0.002389 -0.018575 0.027721
25435 27 0.019152 0.059500 -0.009050 0.014822 0.019495 -0.000023
25436 28 0.041743 -0.005498 0.048451 -0.005472 -0.012074 0.024990
25437 29 -0.001577 0.028069 0.006384 -0.065611 0.060862 -0.016124
25438 30 0.019469 0.050925 -0.017312 0.015079 0.003564 0.001208
25439 31 0.088247 -0.028449 0.064221 0.049083 -0.000318 0.041694
25440 32 -0.078549 0.088211 0.002014 -0.155188 0.083545 -0.048767
25441 33 -0.025814 0.147139 0.021575 -0.040330 0.008700 -0.026389
25442 34 -0.022008 -0.029673 0.001877 -0.086995 0.072716 0.012793
25443 35 0.006883 0.045119 0.020744 -0.055171 0.041022 -0.017127
25444 36 0.076321 -0.017025 -0.023893 0.076626 0.072788 0.028682
25445 37 0.076506 0.006639 0.074094 0.035376 -0.056660 0.032051
25446 38 0.061913 0.033987 0.043208 0.007847 0.001127 -0.000968
25447 39 0.008955 -0.062833 -0.013369 -0.007796 0.003037 0.003255
25448 40 0.003188 0.017444 -0.050075 -0.013513 -0.007629 -0.066807
25449 41 -0.036223 0.048795 -0.026131 0.050388 -0.039147 -0.110707
25450 42 0.008034 -0.027012 -0.041189 0.004170 0.000345 -0.011056
25451 43 0.011236 -0.029264 -0.011206 -0.047684 -0.005419 -0.012839
25452 44 -0.012901 0.015549 -0.005466 -0.005907 -0.029706 0.005398
25453 45 0.007109 -0.025994 -0.043203 0.002569 0.000668 -0.010790
25454 46 0.019790 -0.017697 -0.018646 -0.040434 -0.001146 -0.007761
25455 47 -0.007355 -0.001946 0.020138 0.001112 -0.027732 -0.001219
25456 48 0.012350 -0.085750 0.007377 -0.011225 0.005290 0.012309
25457 49 -0.013843 0.035921 -0.063198 -0.006130 -0.014675 -0.109777
25458 50 -0.061098 0.119149 -0.084760 0.066051 -0.049865 -0.171424
25459 51 0.014056 -0.113243 0.030665 -0.017712 0.005395 0.019483
25460 52 -0.026883 0.063659 -0.085619 0.010576 -0.019603 -0.153915
25461 53 -0.083968 0.168857 -0.124851 0.095210 -0.058437 -0.248609
25462 54 0.012077 -0.064658 -0.009586 -0.003982 0.004269 0.004107
25463 55 -0.009309 0.005509 -0.039728 -0.024300 -0.009951 -0.073578
25464 56 -0.046898 0.099315 -0.072554 0.035126 -0.042014 -0.098571
25465 57 0.014100 -0.072481 -0.002225 -0.004585 0.005333 0.007691
25466 58 -0.021069 0.005477 -0.039809 -0.019935 -0.004229 -0.080236
25467 59 -0.059631 0.136426 -0.106152 0.040199 -0.042775 -0.111787
25468 60 0.006228 -0.060038 -0.009460 -0.016503 -0.005160 -0.018157
25469 61 0.012123 -0.006292 -0.048332 0.002947 0.011533 -0.025062
25470 62 -0.008880 -0.025801 0.018025 0.062053 -0.010041 -0.066723
25471 63 0.004304 -0.052676 -0.019475 -0.013487 -0.001142 -0.002319
25472 64 -0.001412 -0.034276 -0.057003 0.067220 0.025162 -0.022947
25473 65 -0.023714 -0.091559 0.029606 0.159704 0.003380 -0.105625
25474 66 0.015499 -0.146977 0.030384 0.038603 0.016671 -0.014994
25475 67 0.058438 -0.019027 -0.017225 -0.090685 0.034054 0.077722
25476 68 0.002738 -0.040116 0.030230 0.048884 -0.002157 -0.043989
25477 69 -0.003174 0.017623 -0.031992 -0.085627 -0.041162 -0.062050
25478 70 -0.012030 0.000343 -0.066298 0.050442 -0.000446 -0.079615
25479 71 0.026824 -0.023002 0.041528 -0.022784 0.002712 0.009688
25480 72 -0.007686 0.026434 -0.032489 -0.087415 -0.047516 -0.090145
25481 73 -0.002520 -0.020707 -0.060479 0.055568 0.013159 -0.033065
25482 74 0.045525 -0.078790 0.076562 -0.002941 0.031204 0.035896
25483 75 -0.003800 0.073445 -0.056365 -0.146604 -0.061834 -0.040856
25484 76 -0.041308 0.008039 -0.089205 0.108462 -0.016281 -0.145376
25485 77 0.019920 -0.012526 0.032297 -0.018548 -0.004229 -0.002295
25486 78 -0.007773 0.011456 -0.027052 -0.069855 -0.041594 -0.094731
25487 79 -0.010210 0.019136 -0.063894 0.022776 -0.008018 -0.100779
25488 80 0.040409 0.024306 0.033174 -0.106876 -0.009195 0.051020
25489 81 0.016729 -0.202788 0.040060 0.114545 0.047917 -0.016025
25490 82 0.078018 -0.024028 -0.003858 -0.132587 0.042804 0.121864
25491 83 -0.027482 -0.035747 0.010170 0.118150 -0.013851 -0.112040
25492 84 0.018334 -0.145722 0.038360 0.015394 0.008003 -0.010558
25493 85 0.059112 -0.036749 -0.022200 -0.048561 0.055570 0.080611
25494 86 0.027293 -0.105782 0.069002 0.052123 0.024028 0.001994
25495 87 0.022033 -0.162064 0.048288 0.018091 0.011649 -0.003487
25496 88 0.075360 -0.008539 -0.000572 -0.165222 0.022881 0.115296
25497 89 0.017283 0.008200 0.021151 -0.032017 -0.010063 -0.004972
25498 90 -0.004552 -0.117096 -0.023110 0.068321 0.015446 0.012441
25499 91 0.001903 -0.047397 -0.060892 0.068104 0.024054 -0.002638
25500 92 -0.032341 -0.080500 0.034947 0.174352 0.007781 -0.139679
25501 93 0.006768 0.005271 -0.027290 -0.069168 -0.008896 -0.000377
25502 94 -0.011038 -0.016638 -0.048081 0.076039 0.028671 -0.061416
25503 95 -0.025697 -0.085528 0.029937 0.158838 0.003478 -0.112543
25504 96 0.007789 -0.045850 -0.013109 -0.030600 -0.005852 -0.011583
25505 97 -0.005812 -0.065635 -0.065394 0.108826 0.034546 -0.002038
25506 98 -0.021144 -0.156052 0.032553 0.208258 0.010469 -0.083691
25507 99 0.084683 -0.026563 -0.025995 0.076915 0.098537 0.027643
25508 100 0.090017 -0.015716 0.066369 0.038518 -0.012989 0.033280
25509 101 0.054711 0.091206 0.074061 -0.013759 -0.030293 -0.022047
25510 102 0.074129 -0.012316 -0.023488 0.060541 0.099148 0.019344
25511 103 0.045383 0.024184 0.069982 0.012968 -0.079537 0.027835
25512 104 0.120203 -0.007863 0.048557 0.084007 -0.022346 0.028359
25513 105 0.111716 -0.070041 -0.036997 0.134252 0.066425 0.058379
25514 106 0.121268 0.020200 0.105804 0.085124 -0.110247 0.039889
25515 107 0.056570 0.022514 0.033616 0.005086 0.012550 0.001920
25516 108 -0.042210 0.111785 -0.028822 -0.054938 -0.019694 -0.017534
25517 109 0.088771 -0.043195 0.066297 0.048828 0.015877 0.035267
25518 110 -0.089811 0.073593 0.002417 -0.169817 0.108879 -0.063230
25519 111 0.029322 0.045658 -0.010315 0.028432 0.014445 0.003937
25520 112 0.117352 -0.057947 0.075045 0.083346 0.023220 0.047974
25521 113 -0.122582 0.154328 0.000473 -0.198273 0.060757 -0.055338
25522 114 0.071554 -0.006820 -0.016851 0.066398 0.006868 0.015628
25523 115 0.091484 -0.006309 0.060048 0.059388 -0.031166 0.055465
25524 116 -0.077300 0.081320 0.001818 -0.154634 0.089312 -0.050466
25525 117 -0.069790 0.201533 0.021820 -0.107653 -0.007308 -0.063975
25526 118 -0.049263 -0.039768 -0.018423 -0.123942 0.109237 0.006615
25527 119 -0.037787 0.032840 -0.010499 -0.116001 0.096086 -0.028787
25528 120 -0.021531 0.164028 0.041268 -0.025155 0.004066 -0.016904
25529 121 -0.061660 -0.024378 -0.024584 -0.150730 0.093045 -0.013987
25530 122 0.063590 0.001670 0.024334 0.019113 0.016224 0.007701
25531 123 -0.016419 0.147023 0.031896 -0.021597 0.010832 -0.014893
25532 124 -0.003474 -0.046544 0.011143 -0.051842 0.087075 0.036726
25533 125 -0.000473 0.115866 0.059301 -0.062354 -0.004259 -0.032008
25534 126 0.075787 0.030364 -0.018043 0.010500 -0.023541 0.054504
25535 127 -0.015924 -0.053260 0.014066 0.024720 0.036720 -0.066724
25536 128 0.027335 0.028438 0.019743 -0.067078 -0.028574 0.099773
25537 129 -0.098392 -0.028281 -0.019619 -0.007808 -0.040383 0.042593
25538 130 -0.029110 -0.051269 -0.007491 0.024078 -0.043903 0.066145
25539 131 -0.040178 -0.026027 0.031544 0.063228 -0.073951 0.069025
25540 132 0.159128 0.072159 0.020688 0.016901 -0.044891 0.122565
25541 133 -0.069388 -0.099636 0.030797 0.087358 0.073809 -0.204006
25542 134 0.050365 0.060222 -0.013569 -0.135270 -0.058710 0.216735
25543 135 -0.197034 -0.067569 0.018464 -0.018416 -0.090313 0.091156
25544 136 -0.102246 -0.094468 -0.012926 0.085301 -0.145587 0.158237
25545 137 -0.077602 -0.055420 0.010365 0.131558 -0.160830 0.146020
25546 138 0.014488 -0.000404 -0.076521 0.003181 0.021330 -0.035952
25547 139 0.015492 0.046819 0.001412 -0.072776 -0.230074 -0.175034
25548 140 0.037368 0.000630 -0.069805 0.000350 0.034992 -0.053063
25549 141 0.006487 -0.000685 -0.065418 0.003769 0.010477 -0.019622
25550 142 -0.009225 0.038441 0.000584 -0.035570 -0.114472 -0.086800
25551 143 0.030304 0.000386 -0.059944 0.000852 0.025306 -0.038634
25552 144 0.009261 -0.000600 -0.068979 0.003529 0.014156 -0.025175
25553 145 0.044505 -0.042702 -0.000440 -0.087350 -0.164759 -0.125654
25554 146 0.016051 -0.000029 -0.039697 0.001905 0.005693 -0.008944
25555 147 0.019260 -0.000277 -0.082596 0.002803 0.028242 -0.046515
25556 148 0.108011 -0.090408 -0.000301 -0.161417 -0.316642 -0.241890
25557 149 0.012820 -0.000099 -0.034923 0.002142 0.001327 -0.002139
25558 150 -0.000367 -0.000920 -0.053930 0.004049 0.000842 -0.004897
25559 151 0.009261 -0.050087 -0.001632 -0.037114 -0.010838 -0.008262
25560 152 0.006400 -0.000358 -0.025538 0.002473 -0.007770 0.011185
25561 153 -0.013697 -0.001392 -0.037118 0.005180 -0.016494 0.021076
25562 154 -0.068201 0.014102 -0.001471 0.054288 0.166577 0.127336
25563 155 0.011302 -0.000243 -0.032334 0.002078 -0.001351 0.001342
25564 156 -0.022172 -0.001754 -0.026522 0.005866 -0.027555 0.037519
25565 157 -0.091446 0.014286 -0.002075 0.086398 0.258156 0.196664
25566 158 0.003919 -0.000557 -0.022939 0.002635 -0.011251 0.015848
25567 159 -0.017000 -0.001560 -0.032652 0.005419 -0.021313 0.028226
25568 160 -0.127908 0.099763 -0.000398 0.118310 0.246794 0.189527
25569 161 0.025474 0.000166 -0.052510 0.001026 0.018118 -0.028308
25570 162 -0.027603 -0.001884 -0.017059 0.006150 -0.036063 0.050709
25571 163 -0.196554 0.158040 -0.000291 0.201166 0.411572 0.315763
25572 164 0.028837 0.000233 -0.057344 0.000741 0.022633 -0.035445
25573 165 -0.006771 -0.001169 -0.047346 0.004757 -0.007360 0.007149
25574 166 -0.102285 0.116599 0.000538 0.076540 0.111702 0.086621
25575 167 0.034770 0.000487 -0.066085 0.000451 0.031057 -0.047644
25576 168 -0.009030 -0.001250 -0.044132 0.004914 -0.010419 0.011764
25577 169 -0.152224 0.188805 0.001338 0.128672 0.175795 0.136212
25578 170 0.045279 0.000840 -0.080633 -0.000321 0.045217 -0.069062
25579 171 -0.356936 -0.023999 0.284949 -0.163104 0.019604 -0.076464
25580 172 -0.003294 0.124712 0.002767 0.061329 -0.030922 -0.025394
25581 173 -0.013705 0.108969 -0.003672 0.070145 -0.040338 0.011473
25582 174 -0.205988 -0.012905 0.216957 -0.093639 0.020114 -0.054758
25583 175 -0.000995 0.096788 0.002661 0.044110 -0.025499 -0.021007
25584 176 -0.012084 0.059998 -0.002533 0.038982 -0.030850 0.018768
25585 177 -0.035404 0.001523 0.323880 -0.017671 0.045805 -0.061936
25586 178 0.000544 0.132716 0.002760 0.067718 -0.031808 -0.026053
25587 179 -0.005009 -0.000726 -0.003459 0.002497 -0.019454 0.028285
25588 180 -0.050533 0.002060 0.475970 -0.026267 0.066825 -0.089666
25589 181 -0.004753 0.186831 0.004335 0.100715 -0.041766 -0.034316
25590 182 -0.005035 -0.000721 -0.003163 0.002481 -0.019384 0.028201
25591 183 0.154265 0.015387 0.233215 0.069204 0.042545 -0.030330
25592 184 -0.000612 0.096760 0.000370 0.044287 -0.025562 -0.020864
25593 185 0.002391 -0.061456 -0.005891 -0.033957 -0.007926 0.037718
25594 186 0.289644 0.027063 0.314138 0.129860 0.061144 -0.031591
25595 187 -0.003001 0.124724 0.001847 0.061484 -0.030920 -0.025471
25596 188 0.004527 -0.110486 -0.009920 -0.064852 0.001152 0.045853
25597 189 0.163284 0.017548 0.061474 0.072969 0.018020 -0.002594
25598 190 0.003737 0.023412 -0.001324 -0.001587 -0.011315 -0.008694
25599 191 -0.002343 -0.060637 -0.008065 -0.034952 -0.008730 0.036940
25600 192 0.288716 0.028914 0.009134 0.126791 0.015730 0.015263
25601 193 0.006833 -0.003837 -0.001297 -0.017872 -0.006071 -0.004719
25602 194 0.001994 -0.108031 -0.006886 -0.064026 0.000470 0.043695
25603 195 0.000756 0.000075 -0.027113 0.002077 0.002248 -0.005502
25604 196 0.008021 -0.014557 -0.001659 -0.023933 -0.003751 -0.002849
25605 197 -0.004241 -0.000878 -0.009333 0.002749 -0.018959 0.027776
25606 198 -0.180071 -0.016347 0.046345 -0.078235 -0.000451 -0.023376
25607 199 0.003490 0.023535 0.000180 -0.001686 -0.011264 -0.009320
25608 200 -0.006911 0.059162 -0.004353 0.040190 -0.030119 0.019486
25609 201 -0.295362 -0.028461 -0.016255 -0.127382 -0.014285 -0.019309
25610 202 0.006903 -0.003902 -0.001473 -0.017788 -0.006058 -0.004770
25611 203 -0.012142 0.106948 -0.000238 0.068815 -0.039259 0.011532
25612 204 0.003751 -0.000431 -0.039915 0.002820 0.007941 -0.014742
25613 205 0.004261 -0.006740 -0.003357 -0.038396 0.029045 0.021477
25614 206 0.021184 -0.001042 0.076494 -0.003441 0.027646 -0.039161
25615 207 0.004753 -0.000492 -0.037224 0.002667 0.009797 -0.017439
25616 208 0.012529 0.019261 -0.003487 -0.030680 0.040678 0.029095
25617 209 0.044424 -0.002103 0.138812 -0.006339 0.068212 -0.098331
25618 18 19 20 21 22 23
25619 0 -0.018039 0.054503 0.044780 0.000886 -0.050748 0.000504
25620 1 -0.001037 -0.000377 0.001332 -0.003713 -0.000502 0.108600
25621 2 -0.034852 -0.061113 -0.048759 -0.003002 0.140383 0.001397
25622 3 -0.016059 -0.013488 -0.045850 -0.014650 -0.011803 0.086393
25623 4 -0.068193 -0.020310 0.000605 -0.012189 -0.061281 0.042652
25624 5 0.068399 -0.079288 -0.028809 -0.001580 0.048204 0.014094
25625 6 -0.005180 0.033116 -0.027990 -0.009310 0.027562 0.076294
25626 7 -0.011172 0.000492 0.006281 -0.008497 -0.003394 0.047800
25627 8 -0.071007 0.004898 -0.007858 -0.001120 -0.021103 -0.003241
25628 9 -0.007963 0.038609 -0.024830 -0.010692 0.006880 0.082633
25629 10 -0.011682 -0.018112 0.003612 -0.014486 -0.052864 0.069127
25630 11 -0.037965 -0.059876 -0.032603 0.003820 0.061371 -0.013100
25631 12 -0.019298 -0.044470 -0.054982 -0.014029 -0.003885 0.077498
25632 13 -0.115517 0.003276 0.001771 -0.003422 0.000749 0.022009
25633 14 0.122327 -0.033442 -0.009785 -0.012229 -0.026702 0.057929
25634 15 -0.022249 -0.083967 -0.067467 -0.015754 -0.015602 0.070839
25635 16 -0.162714 0.008014 -0.000781 -0.000656 0.010624 0.005329
25636 17 0.205008 -0.040415 -0.005040 -0.017074 -0.042587 0.089215
25637 18 -0.013033 -0.016904 -0.045756 -0.010973 0.020211 0.076233
25638 19 -0.076756 0.014674 0.007006 0.000137 0.040734 0.018399
25639 20 0.033184 0.023029 0.006359 -0.012406 -0.077389 0.045889
25640 21 -0.014003 -0.027748 -0.050034 -0.009988 0.031903 0.072219
25641 22 -0.088070 0.032282 0.011410 0.007434 0.090773 -0.002230
25642 23 0.036862 0.072226 0.026233 -0.018367 -0.138437 0.069778
25643 24 -0.012449 0.061352 -0.016811 -0.001241 0.043041 0.002574
25644 25 -0.000869 0.000558 0.000801 -0.005655 -0.000699 0.009518
25645 26 -0.099369 0.030477 0.004644 -0.000885 -0.039136 -0.000282
25646 27 0.015237 -0.048329 -0.056314 -0.017457 -0.029211 0.048591
25647 28 -0.006710 -0.071438 -0.012739 -0.015825 -0.075589 -0.032422
25648 29 0.015642 -0.061332 0.006351 0.004183 -0.026521 -0.028401
25649 30 -0.008200 -0.034800 -0.060729 -0.018556 -0.010840 0.123696
25650 31 0.046757 -0.092079 -0.024912 -0.022378 -0.069241 -0.128813
25651 32 -0.012513 -0.050083 0.049211 0.022103 -0.080508 -0.070500
25652 33 -0.027895 -0.053005 -0.018048 -0.003159 -0.125291 -0.030313
25653 34 0.037604 -0.127418 -0.015880 -0.001031 -0.062328 -0.058406
25654 35 -0.000045 -0.049586 0.013099 0.002628 -0.046010 -0.035557
25655 36 0.119087 -0.116552 -0.111706 -0.035486 0.016874 -0.002823
25656 37 -0.030066 -0.052324 -0.011715 -0.025628 -0.100179 -0.023279
25657 38 -0.003437 -0.040468 0.000723 -0.013116 -0.055503 -0.021589
25658 39 -0.017627 -0.011806 -0.048488 0.013486 -0.010342 -0.090105
25659 40 0.069559 0.019992 0.000787 -0.013252 0.060572 0.047581
25660 41 0.073277 -0.079894 -0.031514 0.000080 0.048421 -0.014405
25661 42 -0.005527 0.034130 -0.030178 0.007108 0.029226 -0.075016
25662 43 0.009780 -0.000033 -0.003975 -0.008047 0.001582 0.048117
25663 44 -0.071215 0.004986 -0.007981 0.000129 -0.021446 0.001230
25664 45 -0.008460 0.039782 -0.027367 0.009523 0.008382 -0.082683
25665 46 0.010735 0.017904 -0.000305 -0.016658 0.051928 0.073447
25666 47 -0.037406 -0.060120 -0.031930 -0.008282 0.061886 0.013394
25667 48 -0.020958 -0.042981 -0.057106 0.011712 -0.002269 -0.081256
25668 49 0.117899 -0.003062 -0.002498 0.000544 -0.002658 0.022411
25669 50 0.128514 -0.033169 -0.015702 0.017807 -0.027630 -0.061659
25670 51 -0.024080 -0.082460 -0.069342 0.013347 -0.014355 -0.076096
25671 52 0.166676 -0.007875 -0.001437 0.005401 -0.012833 0.005103
25672 53 0.213900 -0.040181 -0.013596 0.026322 -0.043953 -0.094132
25673 54 -0.014105 -0.015649 -0.047747 0.007942 0.022029 -0.077508
25674 55 0.077194 -0.013837 -0.007389 0.005197 -0.043090 0.015607
25675 56 0.035971 0.023792 0.002058 0.018955 -0.078971 -0.050675
25676 57 -0.015090 -0.026377 -0.051681 0.006127 0.033884 -0.073193
25677 58 0.088242 -0.030801 -0.013167 0.015194 -0.094050 -0.009032
25678 59 0.039533 0.072486 0.020074 0.029015 -0.140780 -0.076310
25679 60 0.014250 -0.047157 -0.058642 0.016305 -0.027970 -0.053313
25680 61 0.006689 0.072052 0.013188 -0.016765 0.076601 -0.027834
25681 62 0.021081 -0.064243 0.005061 -0.002847 -0.027201 0.029339
25682 63 -0.011998 -0.030815 -0.065457 0.017844 -0.007404 -0.135675
25683 64 -0.047157 0.094000 0.021082 -0.020305 0.070606 -0.131419
25684 65 -0.001088 -0.057633 0.046860 -0.016093 -0.085691 0.075511
25685 66 -0.024202 -0.057169 -0.019481 0.005945 -0.129521 0.031641
25686 67 -0.044147 0.129628 0.019432 -0.004975 0.069066 -0.054325
25687 68 0.004707 -0.053061 0.012593 -0.001344 -0.046209 0.037396
25688 69 0.117530 -0.113661 -0.112050 0.029637 0.021034 -0.001526
25689 70 0.034168 0.051482 0.010744 -0.025888 0.099763 -0.016595
25690 71 -0.004355 -0.040825 0.001792 0.012876 -0.053540 0.019240
25691 72 0.153994 -0.136343 -0.103833 0.031930 -0.022082 0.053053
25692 73 -0.026834 0.090258 0.008311 -0.029549 0.143882 -0.090214
25693 74 -0.044681 -0.009032 0.074303 0.011481 -0.208555 0.084497
25694 75 0.132538 -0.129018 -0.193219 0.039421 0.180348 -0.097552
25695 76 0.067475 0.027056 0.004558 -0.038403 0.140198 -0.002387
25696 77 0.005966 -0.048771 -0.012072 0.011461 -0.019808 0.007894
25697 78 0.147461 -0.129720 -0.083380 0.029109 -0.058748 0.071279
25698 79 0.083218 0.023155 0.015631 -0.017121 0.039643 0.050876
25699 80 0.008110 -0.050373 -0.058375 0.029373 0.034044 -0.041618
25700 81 -0.084331 0.003666 0.060761 -0.001385 -0.284562 0.008096
25701 82 -0.064905 0.153716 0.019682 -0.000275 0.073830 -0.064260
25702 83 0.033030 -0.086649 0.016770 -0.009036 -0.062488 0.051302
25703 84 -0.008352 -0.091442 -0.049237 0.006639 -0.083147 0.064945
25704 85 -0.084997 0.195883 0.080088 -0.006914 -0.032328 -0.105303
25705 86 -0.049697 -0.029663 0.046333 -0.004129 -0.127126 0.070420
25706 87 -0.017826 -0.096343 -0.046983 0.004989 -0.092513 0.078783
25707 88 -0.027814 0.092912 -0.034040 0.000518 0.164740 -0.018026
25708 89 0.017780 -0.032952 -0.018665 0.009613 0.035932 -0.001971
25709 90 -0.088205 -0.010079 -0.080699 0.013201 -0.034896 -0.218479
25710 91 -0.068794 0.088193 -0.013385 -0.019255 0.067915 -0.142223
25711 92 0.023135 -0.048930 0.100364 -0.018286 -0.089453 0.079565
25712 93 0.014370 -0.044120 -0.062835 0.022853 0.029914 -0.189609
25713 94 -0.015300 0.088522 0.079715 -0.020003 0.062225 -0.133667
25714 95 0.006103 -0.057150 0.056973 -0.015367 -0.084326 0.072515
25715 96 0.014982 -0.037988 -0.057333 0.017454 -0.010278 -0.072526
25716 97 -0.103889 0.107687 -0.002737 -0.021308 0.064539 -0.217230
25717 98 -0.051170 -0.047401 0.011297 -0.020945 -0.116089 0.101818
25718 99 0.154062 -0.137114 -0.104782 -0.035601 -0.021451 -0.054915
25719 100 0.028699 -0.088575 -0.010889 -0.027193 -0.138934 -0.093628
25720 101 -0.043745 -0.003544 0.071059 -0.003051 -0.197563 -0.083423
25721 102 0.146510 -0.128729 -0.084472 -0.030199 -0.054591 -0.071746
25722 103 -0.078901 -0.025792 -0.014415 -0.019066 -0.045146 0.042266
25723 104 0.014746 -0.056342 -0.059641 -0.037119 0.020789 0.033009
25724 105 0.138076 -0.139811 -0.191123 -0.055540 0.159616 0.085814
25725 106 -0.057310 -0.030019 -0.007372 -0.037923 -0.140355 -0.012857
25726 107 0.006118 -0.049113 -0.012510 -0.013342 -0.024227 -0.010377
25727 108 -0.083936 -0.012040 -0.070186 -0.015151 -0.040927 0.204525
25728 109 0.067108 -0.087599 0.008242 -0.016785 -0.064088 -0.143357
25729 110 0.009330 -0.043375 0.101449 0.032090 -0.080274 -0.081849
25730 111 0.016952 -0.040559 -0.055284 -0.018561 -0.011965 0.066203
25731 112 0.101347 -0.105721 -0.005753 -0.021574 -0.059714 -0.211240
25732 113 -0.064676 -0.033222 0.015542 0.019504 -0.113142 -0.080440
25733 114 0.022270 -0.054595 -0.058414 -0.020219 0.026062 0.163132
25734 115 0.015350 -0.082755 -0.082691 -0.031501 -0.064263 -0.117066
25735 116 -0.005185 -0.050589 0.059164 0.023149 -0.078597 -0.070502
25736 117 -0.092504 0.011912 0.064246 0.015515 -0.271281 -0.008541
25737 118 0.055868 -0.151418 -0.014762 0.005593 -0.064069 -0.068925
25738 119 0.024048 -0.082557 0.019522 0.013896 -0.057025 -0.050277
25739 120 -0.020808 -0.091921 -0.047222 -0.006995 -0.090845 -0.073847
25740 121 0.017158 -0.089004 0.040504 0.013996 -0.150173 -0.025923
25741 122 0.018432 -0.033007 -0.019666 -0.014158 0.028823 0.002398
25742 123 -0.011044 -0.087717 -0.049027 -0.008486 -0.081899 -0.061046
25743 124 0.080460 -0.195380 -0.078425 -0.011676 0.033406 -0.105889
25744 125 -0.055268 -0.022821 0.045363 0.007551 -0.125075 -0.064893
25745 126 -0.012442 -0.080771 0.146011 -0.135728 -0.002133 0.001765
25746 127 -0.063601 -0.030702 -0.010340 -0.008670 0.038964 0.092288
25747 128 0.027082 0.005382 -0.076702 0.047057 0.090253 0.041039
25748 129 -0.013929 -0.079909 0.135206 0.142589 -0.001186 -0.003269
25749 130 0.065090 0.028276 0.011298 -0.006422 -0.039736 0.090789
25750 131 0.031304 0.003374 -0.075387 -0.052813 0.090758 -0.038397
25751 132 0.018742 -0.234776 0.328831 -0.319822 0.066743 -0.028565
25752 133 -0.167327 -0.073928 -0.039249 -0.004982 0.097083 0.045461
25753 134 0.124282 0.113825 -0.120967 0.118263 0.001782 0.103560
25754 135 0.015384 -0.233084 0.302927 0.336586 0.069871 0.023153
25755 136 0.173716 0.069381 0.037252 0.001674 -0.096119 0.040818
25756 137 0.134185 0.109406 -0.116743 -0.123522 0.003399 -0.102322
25757 138 0.053156 0.052016 -0.042120 -0.001127 0.078931 0.003459
25758 139 0.002336 -0.000777 0.000669 -0.011479 -0.001330 0.027899
25759 140 0.092492 -0.010379 -0.033353 0.000504 0.020672 0.000465
25760 141 0.012022 0.066141 -0.031486 -0.001464 0.066231 0.003758
25761 142 0.001109 -0.000451 0.000492 -0.007224 -0.000854 0.007704
25762 143 0.055979 0.002157 -0.023923 0.000204 0.009373 0.000746
25763 144 0.026169 0.060910 -0.034519 -0.001320 0.069760 0.003599
25764 145 0.000743 0.000594 -0.000187 0.001263 -0.000695 -0.053340
25765 146 -0.017493 0.025011 -0.003682 -0.000344 -0.015168 0.001123
25766 147 0.077904 0.047924 -0.048685 -0.000929 0.089163 0.003645
25767 148 0.001753 0.000908 -0.000388 0.002599 -0.001120 -0.072599
25768 149 -0.033677 0.028900 0.000930 -0.000461 -0.021277 0.001115
25769 150 -0.021730 0.069369 -0.021090 -0.001549 0.048862 0.003227
25770 151 -0.000792 0.000880 -0.000293 0.004001 -0.000088 -0.065128
25771 152 -0.065866 0.037076 0.009536 -0.000653 -0.032112 0.001059
25772 153 -0.088848 0.095422 -0.005639 -0.002150 0.030255 0.003964
25773 154 -0.001960 0.000538 -0.000320 0.007142 0.000351 -0.052200
25774 155 -0.041879 0.029440 0.003243 -0.000472 -0.025368 0.000904
25775 156 -0.131464 0.111787 0.005454 -0.002445 0.016112 0.004358
25776 157 -0.002809 0.000845 -0.000701 0.012950 0.000514 -0.071163
25777 158 -0.079554 0.044027 0.012900 -0.000756 -0.037425 0.001296
25778 159 -0.107133 0.102889 -0.000794 -0.002316 0.025611 0.004129
25779 160 -0.001964 -0.000579 0.000449 -0.000677 0.000448 0.010860
25780 161 0.031025 0.007109 -0.016816 0.000067 -0.001050 0.000568
25781 162 -0.161730 0.117637 0.014472 -0.002702 0.005938 0.004177
25782 163 -0.003099 -0.001076 0.000672 -0.000682 0.000884 0.035011
25783 164 0.048181 0.002476 -0.021602 0.000188 0.005164 0.000542
25784 165 -0.055566 0.089066 -0.014719 -0.001992 0.044904 0.004179
25785 166 -0.000368 -0.001197 0.001038 -0.010647 -0.000173 0.054276
25786 167 0.078420 -0.005287 -0.029610 0.000382 0.016687 0.000569
25787 168 -0.067014 0.092462 -0.011758 -0.002072 0.040857 0.004205
25788 169 -0.000251 -0.002213 0.001779 -0.019071 -0.000171 0.117305
25789 170 0.131720 -0.021451 -0.043262 0.000769 0.035328 0.000403
25790 171 0.077866 0.072250 -0.109517 -0.379726 -0.019706 -0.007983
25791 172 0.002417 -0.000369 -0.003425 0.054623 -0.000160 -0.004076
25792 173 -0.107174 0.031345 -0.003684 0.052516 -0.047262 -0.020703
25793 174 0.056502 0.061746 -0.079392 -0.205299 -0.001621 -0.003361
25794 175 0.001106 0.000098 -0.003046 0.040714 -0.001490 0.000779
25795 176 -0.109013 0.032587 -0.003968 0.025012 -0.049548 -0.012359
25796 177 0.079900 0.085260 -0.147770 -0.002655 -0.027727 -0.000585
25797 178 0.002377 -0.000600 -0.003484 0.063064 0.000469 -0.004247
25798 179 -0.111773 0.034150 -0.002876 -0.001409 -0.053567 -0.000741
25799 180 0.118965 0.116100 -0.234148 -0.003854 -0.070260 -0.002669
25800 181 0.003239 -0.000867 -0.005053 0.087851 0.000906 -0.014526
25801 182 -0.111608 0.034137 -0.003016 -0.001402 -0.053614 -0.000756
25802 183 0.052505 0.060032 -0.096350 0.201738 0.006578 0.005007
25803 184 0.002686 -0.000894 -0.001390 0.040867 0.001683 0.000838
25804 185 -0.110869 0.033191 -0.000646 -0.027761 -0.050458 0.011020
25805 186 0.070462 0.069268 -0.140849 0.375136 -0.004995 0.007827
25806 187 0.002312 -0.000797 -0.002680 0.054751 0.000913 -0.004029
25807 188 -0.110632 0.032626 0.002797 -0.055023 -0.049296 0.019359
25808 189 0.012095 0.037914 -0.014551 0.179774 0.049299 0.005960
25809 190 0.001894 -0.000657 0.001069 0.001739 0.001104 0.014041
25810 191 -0.110250 0.033427 0.000133 -0.031194 -0.049882 0.008998
25811 192 -0.004818 0.034666 0.005730 0.312087 0.059328 0.005188
25812 193 0.000722 -0.000164 0.001491 -0.010220 -0.001354 0.018880
25813 194 -0.111636 0.033958 0.000384 -0.053566 -0.053303 0.018047
25814 195 -0.005032 0.050956 0.009834 -0.000789 0.051554 0.003990
25815 196 0.000097 0.000285 0.001020 -0.012726 -0.000956 0.020990
25816 197 -0.105920 0.032852 -0.000101 -0.001132 -0.047132 -0.000656
25817 198 0.016030 0.039291 0.000294 -0.181353 0.043142 0.000196
25818 199 -0.000708 0.000930 -0.000862 0.001482 -0.002728 0.014062
25819 200 -0.108630 0.032786 -0.003389 0.028519 -0.048889 -0.010238
25820 201 0.003123 0.035633 0.030933 -0.312979 0.053725 0.001799
25821 202 -0.000099 0.000790 0.000231 -0.010425 -0.001012 0.018954
25822 203 -0.109218 0.032803 -0.005813 0.050581 -0.051271 -0.019287
25823 204 -0.002789 0.092663 0.090243 0.002171 -0.063522 0.000287
25824 205 -0.002805 0.001556 -0.001186 0.051111 0.000746 -0.105858
25825 206 0.036492 0.101334 0.146181 0.003008 0.086547 -0.000727
25826 207 0.000543 0.098296 0.103531 0.002596 -0.065964 0.000218
25827 208 -0.003567 0.002655 -0.001889 0.060924 0.001529 -0.370042
25828 209 0.124339 0.243497 0.463262 0.012684 0.051995 -0.004350
25829 24 25 26 27 28 29
25830 0 -0.168307 0.001790 0.004756 -0.089246 -0.003588 -0.005552
25831 1 -0.000390 0.108844 0.017012 0.010270 -0.124397 -0.002707
25832 2 -0.034089 0.001062 0.001969 -0.015307 0.003317 -0.045383
25833 3 -0.021394 0.008199 -0.006095 0.071615 0.064449 -0.000693
25834 4 -0.025101 -0.003084 -0.040389 0.009491 0.041622 -0.017681
25835 5 -0.032764 -0.075104 0.071710 -0.028384 0.017831 0.027790
25836 6 -0.019084 0.017921 0.015815 0.031188 0.059843 -0.003291
25837 7 -0.023051 -0.033441 0.021770 -0.019149 0.073952 0.002261
25838 8 -0.034764 0.009303 -0.028606 0.026842 0.000315 -0.012923
25839 9 -0.026589 0.030202 -0.001549 0.043744 0.066274 -0.007835
25840 10 -0.020369 0.001717 -0.028032 0.005823 0.057003 -0.011487
25841 11 -0.052186 -0.052897 0.053322 -0.016369 -0.018505 0.009267
25842 12 -0.028866 -0.012452 0.013265 0.059665 0.043334 0.011728
25843 13 -0.044016 -0.026123 0.021548 -0.016943 0.025492 0.007375
25844 14 -0.005233 -0.002727 -0.030422 0.019839 0.075345 -0.025616
25845 15 -0.028421 -0.027571 0.014290 0.060330 0.018972 0.020993
25846 16 -0.054368 -0.029545 0.032679 -0.017644 0.007357 0.017191
25847 17 0.011345 0.004460 -0.049550 0.021419 0.109391 -0.043656
25848 18 -0.031979 -0.009728 0.029924 0.042622 0.051014 0.011871
25849 19 -0.043503 -0.047442 0.062316 -0.047691 0.036889 0.017792
25850 20 -0.005740 0.055651 -0.100601 0.054722 0.065716 -0.052595
25851 21 -0.034893 -0.022762 0.045818 0.036689 0.045478 0.019512
25852 22 -0.058538 -0.064682 0.105611 -0.080321 0.020787 0.028522
25853 23 0.010942 0.121333 -0.180689 0.085560 0.093538 -0.089987
25854 24 0.073585 -0.000063 0.000116 -0.014203 -0.000074 -0.004448
25855 25 0.000090 -0.053463 0.002552 -0.003140 0.071883 0.001019
25856 26 0.023211 -0.000395 -0.000827 0.008182 -0.000755 0.013234
25857 27 0.000982 -0.029917 -0.004102 0.062613 0.048856 0.007635
25858 28 0.010761 -0.060670 -0.033283 -0.042538 -0.007957 -0.009779
25859 29 0.002991 -0.070633 0.025980 -0.039302 -0.006107 0.021185
25860 30 -0.050840 -0.014027 0.003449 0.117778 0.145362 0.009525
25861 31 0.067381 -0.085966 -0.025358 -0.113741 -0.119012 -0.015135
25862 32 0.036501 -0.053707 -0.002851 -0.048180 -0.037545 0.026504
25863 33 0.067724 -0.037958 -0.075437 0.045732 -0.016182 -0.017502
25864 34 0.010151 -0.122648 0.001462 -0.089481 -0.014247 0.009338
25865 35 0.014135 -0.061005 0.006478 -0.033916 -0.015006 0.012470
25866 36 0.028823 -0.125650 0.061058 0.012616 -0.011726 0.044591
25867 37 0.014173 -0.055387 -0.063772 -0.040537 -0.005644 -0.024417
25868 38 0.012434 -0.073707 -0.009602 -0.041544 -0.011773 0.004772
25869 39 -0.020015 -0.008520 0.001542 0.075586 -0.056122 -0.003232
25870 40 0.021326 -0.002277 -0.039558 -0.019332 0.043102 0.018460
25871 41 -0.037371 0.075100 -0.067271 -0.036347 -0.027949 0.025123
25872 42 -0.019388 -0.016713 -0.017028 0.030407 -0.052695 -0.008265
25873 43 0.023753 -0.033858 0.019696 0.016905 0.077708 0.005602
25874 44 -0.033128 -0.008864 0.027156 0.031256 0.005580 -0.005454
25875 45 -0.025681 -0.029023 -0.000824 0.046004 -0.057131 -0.012351
25876 46 0.017280 0.002072 -0.027405 -0.013961 0.059082 0.016382
25877 47 -0.055864 0.053121 -0.049137 -0.024778 0.014554 0.014110
25878 48 -0.028653 0.011695 -0.016497 0.059196 -0.039437 0.010418
25879 49 0.044948 -0.025661 0.018481 0.018400 0.029793 -0.007239
25880 50 -0.002593 0.003948 0.028265 0.031013 -0.072268 -0.031486
25881 51 -0.027936 0.025874 -0.017558 0.058057 -0.018595 0.022025
25882 52 0.056289 -0.028654 0.028926 0.022361 0.012213 -0.020097
25883 53 0.015687 -0.002475 0.046233 0.038478 -0.105298 -0.055067
25884 54 -0.033053 0.009773 -0.031381 0.039750 -0.047010 0.008450
25885 55 0.047438 -0.047957 0.056365 0.054531 0.044429 -0.013279
25886 56 0.001461 -0.054458 0.094714 0.074852 -0.052290 -0.051709
25887 57 -0.037021 0.022505 -0.046309 0.031145 -0.043495 0.016013
25888 58 0.065819 -0.066342 0.096263 0.095551 0.030930 -0.023930
25889 59 0.023486 -0.118736 0.169812 0.119072 -0.070510 -0.088811
25890 60 0.001839 0.029143 -0.001125 0.066578 -0.042764 0.006394
25891 61 -0.013638 -0.059966 -0.034792 0.035237 0.002073 0.008169
25892 62 0.001377 0.069903 -0.024005 -0.042805 -0.003022 0.021281
25893 63 -0.051457 0.011482 -0.010444 0.133093 -0.140242 0.003542
25894 64 -0.070259 -0.087480 -0.029735 0.120008 -0.109454 0.008623
25895 65 0.037256 0.052876 0.003853 -0.053241 0.030639 0.028936
25896 66 0.073508 0.037847 0.067045 0.051320 0.031012 -0.012798
25897 67 -0.010804 -0.120559 -0.005030 0.085696 0.007651 -0.008656
25898 68 0.013851 0.060806 -0.006061 -0.036285 0.009506 0.014018
25899 69 0.025531 0.124786 -0.063432 0.002459 0.008663 0.045329
25900 70 -0.019559 -0.054353 -0.065124 0.026405 0.004625 0.023020
25901 71 0.013734 0.072520 0.011515 -0.037020 0.001338 0.004952
25902 72 0.085326 0.154291 -0.000626 -0.023965 0.083870 -0.033464
25903 73 -0.095241 -0.103944 -0.129769 0.066800 -0.094084 0.111900
25904 74 0.121264 0.036157 0.233363 -0.032935 0.108147 -0.216682
25905 75 -0.101219 0.160184 -0.295378 0.009733 -0.130952 0.295462
25906 76 -0.032956 -0.051791 -0.118082 0.017118 0.007801 0.053662
25907 77 -0.008756 0.078588 -0.036350 -0.038118 -0.019456 0.050564
25908 78 0.112281 0.140556 0.053018 -0.021880 0.112207 -0.090578
25909 79 0.061706 -0.007563 0.020973 -0.009445 0.102003 -0.078680
25910 80 -0.055923 0.113523 -0.119889 -0.038601 -0.082345 0.157294
25911 81 0.156974 -0.044552 0.324675 0.205809 -0.002787 -0.305283
25912 82 -0.012607 -0.148510 -0.003294 0.105271 0.014311 -0.003857
25913 83 0.021219 0.098894 0.005927 -0.057368 -0.002915 -0.010021
25914 84 0.053378 0.081933 -0.036616 -0.024808 0.070045 0.121151
25915 85 0.037999 -0.206563 0.199773 0.230181 -0.050128 -0.260709
25916 86 0.068180 0.028914 0.082457 0.004410 0.055271 -0.047660
25917 87 0.060636 0.086535 -0.035401 -0.030717 0.086057 0.128632
25918 88 -0.056599 -0.070725 -0.185450 -0.023762 0.065266 0.217965
25919 89 -0.036382 0.042333 -0.090875 -0.045985 -0.011001 0.092170
25920 90 -0.101359 -0.045756 -0.024417 0.233483 -0.261151 0.063399
25921 91 -0.084557 -0.107146 -0.048884 0.136264 -0.132697 0.044642
25922 92 0.055548 0.083112 0.036497 -0.066798 0.052684 -0.024249
25923 93 -0.080622 0.056933 -0.006873 0.154369 -0.193312 -0.049742
25924 94 -0.044038 -0.026036 0.013339 0.100031 -0.078211 -0.059407
25925 95 0.039589 0.062868 0.011401 -0.054292 0.031948 0.013399
25926 96 -0.011892 0.022967 -0.003825 0.075427 -0.056956 -0.004840
25927 97 -0.128521 -0.126173 -0.048688 0.209823 -0.232479 0.050518
25928 98 0.039286 -0.014790 -0.024732 -0.043312 0.036865 0.119055
25929 99 0.083386 -0.151860 -0.000085 -0.018682 -0.074636 -0.034206
25930 100 0.084430 -0.100947 -0.126411 -0.084150 -0.090340 -0.113826
25931 101 0.102821 -0.030212 -0.229312 -0.068171 -0.085998 -0.214605
25932 102 0.106443 -0.136081 -0.053776 -0.023386 -0.093452 -0.091123
25933 103 -0.059801 -0.012532 0.020025 0.003328 0.077660 0.077171
25934 104 -0.047689 -0.120931 0.121575 -0.029190 0.043426 0.156664
25935 105 -0.080216 -0.170672 0.290893 0.047612 0.087333 0.293224
25936 106 0.022760 -0.053542 -0.114605 -0.043515 -0.003519 -0.052740
25937 107 -0.006291 -0.081049 0.037583 -0.035477 0.003050 0.049725
25938 108 -0.096417 0.040761 0.009337 0.210378 0.257462 0.068055
25939 109 0.078535 -0.105926 -0.041518 -0.133739 -0.134936 -0.048280
25940 110 0.049814 -0.084688 -0.031652 -0.069695 -0.048975 -0.022147
25941 111 -0.012820 -0.023754 -0.000762 0.069692 0.065196 -0.001764
25942 112 0.121684 -0.122812 -0.038591 -0.194417 -0.233708 -0.058147
25943 113 0.043606 0.016979 0.019204 -0.021388 -0.054753 0.106547
25944 114 -0.080916 -0.062389 0.002759 0.123274 0.201766 -0.035988
25945 115 0.047250 -0.020801 0.012392 -0.080079 -0.097262 0.046283
25946 116 0.037733 -0.064422 -0.009295 -0.052523 -0.036557 0.012713
25947 117 0.133268 0.047902 -0.343639 0.150227 0.083083 -0.301387
25948 118 0.012110 -0.151936 0.005810 -0.110940 -0.011906 0.006638
25949 119 0.020708 -0.100652 -0.002140 -0.060540 -0.005465 -0.007869
25950 120 0.061878 -0.088049 0.030775 -0.010743 -0.099935 0.116357
25951 121 0.043435 -0.071240 -0.184090 -0.020573 0.088061 -0.206670
25952 122 -0.030144 -0.042370 0.092555 -0.030257 -0.008762 0.089615
25953 123 0.054749 -0.083438 0.032086 -0.006722 -0.083441 0.110266
25954 124 -0.024463 -0.211749 0.214852 -0.190270 -0.127554 0.251744
25955 125 0.062063 -0.027161 -0.088331 -0.001511 -0.038566 -0.053215
25956 126 -0.096449 0.013058 0.006025 -0.051158 -0.029042 -0.008198
25957 127 -0.022728 0.077943 0.023578 -0.000854 -0.105984 -0.016763
25958 128 -0.038854 0.031786 -0.000475 -0.011664 -0.020301 -0.039772
25959 129 -0.096498 -0.011651 -0.000122 -0.055927 0.024493 -0.006301
25960 130 0.022293 0.077134 0.021945 0.019427 -0.107749 0.011547
25961 131 -0.038402 -0.029203 0.003649 -0.014923 0.026635 -0.039645
25962 132 0.050608 0.067948 0.010857 0.067175 -0.009782 -0.008444
25963 133 -0.066703 0.039365 -0.002161 -0.037902 -0.031128 -0.034164
25964 134 -0.052252 0.053045 0.025396 -0.022582 -0.110487 -0.022207
25965 135 0.048086 -0.069754 -0.016003 0.060854 0.018310 -0.007141
25966 136 0.064826 0.036737 -0.006600 0.040814 -0.034055 0.034626
25967 137 -0.052450 -0.050898 -0.020489 -0.041921 0.110183 -0.015873
25968 138 0.073357 0.000716 -0.000730 0.007406 0.004551 -0.026241
25969 139 0.001379 0.030421 0.024176 0.003166 -0.010384 0.000796
25970 140 -0.020353 0.000489 -0.001214 0.032749 0.004588 -0.012396
25971 141 0.117088 0.000193 -0.000435 -0.017232 0.001029 -0.016839
25972 142 0.000866 0.001471 0.013792 0.001193 -0.001500 0.000217
25973 143 0.018584 0.000040 -0.000951 0.010866 0.001458 -0.004045
25974 144 0.100443 0.000331 -0.000479 -0.009362 0.002116 -0.019568
25975 145 0.001430 -0.083122 0.019826 -0.001296 0.016380 -0.000948
25976 146 0.083541 -0.000792 -0.000386 -0.029418 -0.004504 0.013534
25977 147 0.072552 0.000853 -0.000810 0.010216 0.005473 -0.032358
25978 148 0.002051 -0.111574 0.032359 -0.001227 0.022498 -0.001164
25979 149 0.092179 -0.000954 -0.000261 -0.036114 -0.005621 0.017575
25980 150 0.110782 -0.000098 -0.000178 -0.021462 -0.000459 -0.007581
25981 151 0.000712 -0.097817 0.006418 -0.002890 0.023733 -0.001203
25982 152 0.106466 -0.001237 -0.000040 -0.046136 -0.007241 0.023632
25983 153 0.195557 -0.000917 0.000122 -0.061580 -0.005995 0.005481
25984 154 0.000361 -0.090868 0.003717 -0.002867 0.023916 -0.001332
25985 155 0.086272 -0.001004 -0.000212 -0.034771 -0.005686 0.019597
25986 156 0.247988 -0.001481 0.000388 -0.088074 -0.009768 0.014631
25987 157 0.000566 -0.128435 0.013249 -0.002965 0.032939 -0.001747
25988 158 0.132759 -0.001462 0.000023 -0.058285 -0.009021 0.027742
25989 159 0.218461 -0.001249 0.000307 -0.074797 -0.007751 0.009923
25990 160 -0.000825 -0.003939 -0.015310 -0.001785 0.009118 -0.000408
25991 161 0.024925 -0.000216 -0.000759 0.004071 0.000091 0.002268
25992 162 0.254626 -0.001872 0.000696 -0.099913 -0.011721 0.023513
25993 163 -0.001752 0.022492 -0.028766 -0.002178 0.008407 -0.000295
25994 164 0.013653 -0.000036 -0.000875 0.011898 0.001336 -0.001989
25995 165 0.185610 -0.000633 -0.000040 -0.053730 -0.004298 -0.002085
25996 166 -0.000786 0.064554 -0.014005 0.000768 -0.007427 0.000778
25997 167 -0.005080 0.000275 -0.001068 0.023822 0.003362 -0.009249
25998 168 0.194927 -0.000768 0.000025 -0.059078 -0.005132 0.000559
25999 169 -0.001821 0.153928 -0.029155 0.002474 -0.022851 0.001951
26000 170 -0.049075 0.000869 -0.001369 0.048750 0.007247 -0.021471
26001 171 -0.015773 0.026135 0.021767 0.036118 -0.057398 -0.002639
26002 172 -0.000541 0.004235 0.007244 0.001392 -0.013609 0.001557
26003 173 0.020745 0.034342 0.015665 0.061427 -0.089289 0.034561
26004 174 0.017172 0.013398 0.011987 -0.002501 -0.031672 -0.003097
26005 175 -0.000923 -0.005187 0.002124 0.002995 0.011482 0.002837
26006 176 0.020099 0.018132 0.006850 0.064469 -0.045787 0.036666
26007 177 -0.040744 0.000477 -0.003175 0.080816 0.007143 0.009160
26008 178 0.000381 0.007303 0.008353 0.001129 -0.021447 0.001234
26009 179 0.018188 -0.000621 -0.002717 0.068242 0.003642 0.039728
26010 180 -0.126710 0.001244 -0.007271 0.199651 0.017532 0.022139
26011 181 0.000636 0.024485 0.016725 0.003376 -0.066477 0.001895
26012 182 0.017970 -0.000617 -0.002718 0.068454 0.003646 0.039735
26013 183 0.015580 -0.014171 -0.011377 -0.010610 0.030665 -0.000418
26014 184 0.001360 -0.005125 0.002278 -0.004103 0.010957 -0.001277
26015 185 0.019476 -0.019283 -0.011926 0.059553 0.052246 0.035158
26016 186 -0.018620 -0.027333 -0.021907 0.021128 0.062409 0.002245
26017 187 0.001270 0.004266 0.007157 0.000079 -0.013685 0.000839
26018 188 0.019601 -0.035450 -0.020284 0.052146 0.094892 0.031550
26019 189 0.107056 -0.011529 -0.003094 -0.114155 0.007605 -0.011062
26020 190 0.000507 -0.028485 -0.010576 -0.007620 0.073634 -0.002844
26021 191 0.019383 -0.020053 -0.011660 0.055590 0.052576 0.033712
26022 192 0.141310 -0.030086 -0.003770 -0.149893 0.030174 -0.014852
26023 193 -0.000505 -0.038039 -0.015183 -0.004364 0.097696 -0.000834
26024 194 0.017155 -0.036002 -0.019824 0.060658 0.094282 0.037070
26025 195 0.140377 -0.000949 0.003295 -0.118511 -0.010159 -0.005745
26026 196 -0.000377 -0.039103 -0.016250 -0.005096 0.099032 -0.000838
26027 197 0.016587 -0.000476 -0.002021 0.047544 0.002301 0.026461
26028 198 0.107920 0.009228 0.010912 -0.109546 -0.026773 -0.012643
26029 199 -0.000872 -0.028406 -0.011026 0.000195 0.074258 0.001958
26030 200 0.019956 0.018963 0.006784 0.060637 -0.046635 0.034994
26031 201 0.141598 0.022637 0.020434 -0.144590 -0.055591 -0.015645
26032 202 -0.000046 -0.037609 -0.015786 -0.005197 0.097616 -0.001045
26033 203 0.018157 0.034576 0.014904 0.069536 -0.087153 0.039858
26034 204 -0.188088 0.001718 0.005367 -0.104758 -0.005202 0.000091
26035 205 0.003956 0.201192 0.032684 0.001996 0.000446 0.000655
26036 206 -0.031977 0.000092 0.000385 0.014914 0.002540 -0.019646
26037 207 -0.187116 0.001562 0.005320 -0.104216 -0.005588 0.002314
26038 208 0.010508 0.331373 0.063413 -0.011788 0.200460 0.005985
26039 209 0.027751 -0.002684 -0.002499 0.067910 -0.001988 0.032064
26040 30 31 32 33 34 35
26041 0 -0.000132 -0.015983 -0.000017 0.001887 -0.003877 0.006156
26042 1 -0.010581 -0.001782 -0.020430 0.009916 0.006323 0.000546
26043 2 0.002171 0.002369 -0.000233 -0.000932 0.000822 0.033947
26044 3 -0.009671 0.024271 -0.009468 0.004206 0.019275 0.001957
26045 4 -0.015612 0.071588 0.033559 0.020602 -0.000908 0.000618
26046 5 0.028370 -0.002607 -0.013131 -0.038738 -0.015468 -0.064563
26047 6 0.043580 -0.004142 -0.005533 -0.004612 -0.032891 -0.005293
26048 7 0.105700 0.018689 0.010966 -0.006559 -0.022733 -0.031284
26049 8 -0.166354 0.005289 -0.015466 -0.026408 -0.033038 0.026230
26050 9 0.029447 0.004476 -0.004200 0.004256 -0.018035 0.007513
26051 10 0.063534 0.061398 0.032043 0.028549 0.010172 -0.009781
26052 11 -0.103368 -0.013882 -0.030662 -0.059976 -0.035256 -0.029306
26053 12 -0.021079 0.023611 -0.008670 -0.003921 0.022787 -0.014910
26054 13 -0.033564 0.013527 0.000238 -0.031382 -0.043737 -0.031539
26055 14 0.075567 0.051494 0.019091 0.029654 0.013652 0.008099
26056 15 -0.052178 0.038318 0.000987 0.005900 0.040398 -0.010588
26057 16 -0.091577 0.001058 -0.006253 -0.043851 -0.057317 -0.025955
26058 17 0.179039 0.074921 0.030542 0.050450 0.036281 -0.004687
26059 18 0.013866 0.003135 -0.013952 -0.015032 -0.003036 -0.022985
26060 19 0.049125 -0.018259 -0.011581 -0.046328 -0.063448 -0.059851
26061 20 -0.057427 0.064221 0.026343 0.044174 -0.001164 0.077258
26062 21 0.015219 -0.003557 -0.019039 -0.024346 -0.003874 -0.035624
26063 22 0.059566 -0.057331 -0.032491 -0.067570 -0.100314 -0.082801
26064 23 -0.063534 0.102369 0.057614 0.086213 0.001971 0.137914
26065 24 -0.000260 -0.002041 0.000267 0.015254 -0.024723 -0.000606
26066 25 -0.006838 0.002358 -0.023281 -0.013929 -0.009075 -0.004091
26067 26 -0.000649 -0.006066 -0.000187 -0.013124 0.021558 0.000736
26068 27 -0.010193 0.002497 -0.022249 0.000997 0.035832 0.005231
26069 28 -0.008507 0.048181 0.040604 0.021247 -0.013419 -0.000770
26070 29 0.013746 -0.001184 0.005940 -0.015801 -0.014419 -0.039366
26071 30 -0.011135 0.074258 -0.018359 -0.001317 0.067971 -0.047610
26072 31 0.006208 -0.052075 0.016586 0.000509 -0.056972 0.035290
26073 32 -0.007746 -0.008666 0.029471 0.020642 -0.014109 0.021473
26074 33 -0.033514 -0.047056 -0.032333 0.021834 0.046201 0.081724
26075 34 0.018259 0.060602 0.061984 0.011152 -0.040339 -0.060687
26076 35 0.006128 -0.011322 -0.000002 -0.011959 -0.009274 -0.018783
26077 36 0.019193 -0.091408 -0.068879 -0.044637 0.035402 -0.019153
26078 37 -0.017558 0.080399 0.064478 0.042478 -0.017221 0.004231
26079 38 0.005945 0.028665 0.030761 0.005858 -0.019412 -0.037958
26080 39 0.010559 0.020260 0.009228 -0.016375 0.003108 0.003425
26081 40 -0.019508 -0.069651 0.033118 0.005262 0.020751 0.001297
26082 41 -0.032330 -0.002164 0.013778 0.028982 0.033377 -0.070260
26083 42 -0.044220 -0.009214 0.005915 0.031297 -0.009504 0.002855
26084 43 0.105932 -0.014606 0.010252 -0.023115 0.002579 0.020356
26085 44 0.167815 0.002930 0.015196 0.039932 0.010710 0.018532
26086 45 -0.029032 -0.000955 0.004300 0.015370 -0.012627 0.015951
26087 46 0.060641 -0.058930 0.031627 0.018110 0.023979 0.004078
26088 47 0.101342 -0.013619 0.030990 0.053940 0.045222 -0.041939
26089 48 0.020488 0.021015 0.008646 -0.016205 0.013342 -0.018618
26090 49 -0.032668 -0.010410 -0.000643 -0.051099 -0.013105 0.032369
26091 50 -0.071791 0.049353 -0.019282 -0.021770 -0.024091 0.014057
26092 51 0.051055 0.037710 -0.001191 -0.035023 0.011235 -0.019961
26093 52 -0.089274 0.002125 -0.007044 -0.067676 -0.019501 0.029500
26094 53 -0.172704 0.072815 -0.030493 -0.049319 -0.034645 0.005712
26095 54 -0.015474 -0.000574 0.014170 0.009933 0.013570 -0.021700
26096 55 0.052680 0.021914 -0.012908 -0.073089 -0.020317 0.054170
26097 56 0.065187 0.060151 -0.027349 -0.014229 -0.046824 0.082503
26098 57 -0.017938 -0.006852 0.019371 0.014191 0.022684 -0.035700
26099 58 0.066218 0.061231 -0.034654 -0.112239 -0.026902 0.076252
26100 59 0.076929 0.096150 -0.059115 -0.032672 -0.088403 0.149310
26101 60 0.010442 0.000268 0.021500 -0.030661 0.012973 0.007324
26102 61 -0.011213 -0.050438 0.040553 -0.003439 0.026297 0.005440
26103 62 -0.016590 -0.000334 -0.004892 0.018532 0.011436 -0.044002
26104 63 0.013445 0.071173 0.018381 -0.055511 0.029920 -0.056342
26105 64 0.005859 0.048322 0.016889 -0.045933 0.024576 -0.040428
26106 65 0.003850 -0.007931 -0.029341 0.004429 -0.025948 0.024718
26107 66 0.036166 -0.049932 0.031002 -0.049162 -0.005287 0.094568
26108 67 0.019354 -0.065326 0.059854 -0.030915 0.024351 0.078095
26109 68 -0.007728 -0.011035 0.000497 0.012262 0.008852 -0.019274
26110 69 -0.023973 -0.090238 0.066681 -0.016951 0.057371 -0.008813
26111 70 -0.022729 -0.083545 0.063860 0.001199 0.048561 0.004878
26112 71 -0.005847 0.031429 -0.029129 0.013940 -0.011691 -0.047712
26113 72 -0.105042 -0.210247 0.162000 0.047042 0.130517 -0.030490
26114 73 0.082997 0.081202 -0.063374 -0.078176 -0.050967 0.032599
26115 74 -0.130739 -0.088004 0.093065 0.139870 0.068092 -0.085844
26116 75 0.141329 0.105703 -0.115553 -0.174635 -0.068852 0.027959
26117 76 -0.028950 -0.136281 0.099435 0.001866 0.080488 0.019483
26118 77 0.018021 0.049496 -0.049153 -0.010216 -0.023914 -0.038609
26119 78 -0.141085 -0.250447 0.201081 0.080593 0.156770 -0.036189
26120 79 -0.127151 -0.228165 0.177769 0.079503 0.135676 -0.026866
26121 80 0.097071 0.171700 -0.158945 -0.088031 -0.103064 -0.035539
26122 81 -0.115785 -0.135478 0.274806 -0.020539 0.198478 -0.131988
26123 82 0.042046 -0.076812 0.064582 -0.046560 0.017818 0.131425
26124 83 -0.051155 0.001758 0.007238 0.037854 0.030597 -0.114047
26125 84 0.119273 -0.025825 -0.079583 -0.070049 -0.105679 0.230721
26126 85 -0.125150 -0.122937 0.270515 0.000564 0.208227 -0.147469
26127 86 0.004430 -0.071524 0.061670 -0.010134 0.034559 0.042072
26128 87 0.134391 -0.034174 -0.082671 -0.074877 -0.112398 0.254482
26129 88 0.168201 -0.027320 -0.119127 -0.071637 -0.141326 0.324447
26130 89 0.032148 0.019620 -0.056523 0.000077 -0.038679 0.047627
26131 90 0.099656 0.224021 -0.074211 -0.167421 -0.050187 0.020631
26132 91 0.048374 0.095158 -0.025956 -0.088414 -0.019326 0.020919
26133 92 -0.056468 -0.064671 0.029592 0.060091 0.037214 -0.070218
26134 93 -0.055796 0.059176 0.090695 -0.006641 0.126838 -0.233721
26135 94 -0.072180 -0.022034 0.092620 0.027579 0.108105 -0.171178
26136 95 -0.014137 -0.021452 -0.010995 0.020120 -0.005181 -0.008548
26137 96 -0.001431 -0.000944 0.035858 -0.019780 0.030793 -0.023242
26138 97 0.064410 0.180802 -0.046358 -0.131319 -0.020294 -0.018974
26139 98 0.115031 0.065508 -0.142903 -0.091892 -0.160022 0.244372
26140 99 0.106051 -0.216312 -0.165657 -0.137239 -0.005957 -0.046933
26141 100 0.094476 -0.090797 -0.065065 -0.080422 -0.065737 -0.033323
26142 101 0.150529 -0.099574 -0.092556 -0.119499 -0.121775 -0.072412
26143 102 0.147226 -0.258606 -0.205460 -0.175291 -0.031404 -0.053591
26144 103 -0.129831 0.232086 0.180060 0.153887 0.035000 0.042319
26145 104 -0.109436 0.173322 0.162687 0.130946 0.052651 -0.019649
26146 105 -0.167318 0.114097 0.116155 0.135856 0.153576 0.021631
26147 106 -0.020284 0.130520 0.101334 0.071016 -0.028550 -0.000319
26148 107 -0.022072 0.048844 0.050917 0.027226 0.001448 -0.030588
26149 108 -0.095041 0.228265 0.068675 0.108545 0.150511 0.019991
26150 109 0.048330 -0.099813 -0.022502 -0.050725 -0.082926 -0.015662
26151 110 0.052580 -0.067067 -0.024010 -0.050738 -0.046126 -0.056989
26152 111 0.002067 0.001971 -0.035549 -0.017460 0.032097 -0.021137
26153 112 0.062625 -0.185786 -0.043074 -0.070682 -0.126452 0.015567
26154 113 -0.120180 0.067999 0.133226 0.164593 0.032717 0.205074
26155 114 0.060075 0.059795 -0.084440 -0.097248 0.054592 -0.196249
26156 115 -0.071659 0.022888 0.084353 0.094215 -0.013484 0.140848
26157 116 0.010389 -0.023036 0.012809 -0.001814 -0.022216 -0.005918
26158 117 0.150963 -0.124244 -0.270909 -0.163080 0.092885 -0.138421
26159 118 0.040631 0.071220 0.068747 0.001048 -0.054072 -0.105872
26160 119 0.050819 0.000549 -0.003433 -0.038046 -0.027483 -0.100495
26161 120 -0.147409 -0.035164 0.078365 0.122331 0.031844 0.233452
26162 121 0.191478 0.028141 -0.111158 -0.144097 -0.019813 -0.292282
26163 122 -0.041707 0.018320 0.054200 0.032535 -0.013715 0.042307
26164 123 -0.131313 -0.026704 0.075433 0.114874 0.029637 0.211369
26165 124 -0.154447 0.110829 0.268220 0.179889 -0.077370 0.157146
26166 125 0.001883 -0.068534 -0.062140 -0.027704 0.022229 0.029203
26167 126 -0.002855 -0.009732 -0.001440 0.003081 0.001332 0.004350
26168 127 -0.024282 -0.000080 -0.025684 -0.003102 -0.002217 0.012005
26169 128 0.012658 0.004357 0.000350 0.010573 0.006587 0.033306
26170 129 0.002900 -0.008842 0.001618 -0.003018 -0.002403 0.003230
26171 130 -0.025418 -0.002870 -0.025435 -0.002390 -0.002809 -0.009196
26172 131 -0.008462 0.005292 -0.000859 -0.010395 -0.007934 0.034444
26173 132 0.005501 -0.002785 -0.009007 0.015027 -0.022352 0.012602
26174 133 0.012878 -0.000662 -0.005447 0.010107 0.007061 0.030291
26175 134 -0.030342 0.002321 -0.019101 -0.008566 0.007115 0.012387
26176 135 -0.005655 -0.003462 0.009073 0.012966 -0.023236 0.012869
26177 136 0.009615 -0.001150 -0.004766 0.011206 0.007305 -0.029910
26178 137 0.032523 0.005412 0.018993 -0.003181 0.011929 0.010018
26179 138 -0.000355 -0.002586 0.001784 0.117613 -0.192388 -0.018493
26180 139 0.024376 0.000962 0.028974 -0.058897 -0.040534 -0.000435
26181 140 0.000060 -0.005991 0.000626 0.048192 -0.078757 -0.003299
26182 141 -0.000577 0.006845 0.001550 0.091487 -0.149160 -0.022625
26183 142 0.008060 0.000132 -0.004667 -0.004847 -0.003383 0.000014
26184 143 -0.000128 0.002404 0.000440 0.025086 -0.040586 -0.007023
26185 144 -0.000465 0.003775 0.001536 0.095971 -0.156619 -0.020010
26186 145 -0.021458 -0.001911 -0.108380 0.129524 0.088632 0.001195
26187 146 -0.000436 0.015811 -0.000074 -0.029937 0.049975 -0.010223
26188 147 -0.000292 -0.000810 0.002074 0.140054 -0.229059 -0.021957
26189 148 -0.028991 -0.002432 -0.146855 0.170015 0.116253 0.001437
26190 149 -0.000469 0.017480 -0.000241 -0.044870 0.074452 -0.009279
26191 150 -0.000589 0.004956 0.000895 0.050104 -0.081432 -0.014175
26192 151 -0.029910 -0.001807 -0.100334 0.121400 0.082991 0.000887
26193 152 -0.000604 0.018777 -0.000539 -0.063574 0.105198 -0.007889
26194 153 -0.000990 0.022627 0.000806 0.023862 -0.037750 -0.025009
26195 154 -0.032052 -0.002156 -0.121918 0.153313 0.104846 0.001375
26196 155 -0.000545 0.015202 -0.000436 -0.053482 0.088571 -0.006663
26197 156 -0.001131 0.034535 0.000651 -0.000531 0.002592 -0.029732
26198 157 -0.040661 -0.002769 -0.169966 0.202368 0.138101 0.002055
26199 158 -0.000666 0.025517 -0.000514 -0.074602 0.123381 -0.011159
26200 159 -0.001145 0.027279 0.000628 0.012642 -0.018879 -0.028045
26201 160 -0.014632 -0.000417 -0.021554 0.040610 0.028249 0.000443
26202 161 -0.000190 0.002776 0.000085 0.001044 -0.001162 -0.003949
26203 162 -0.001403 0.034009 0.000077 -0.033250 0.056672 -0.027433
26204 163 -0.016173 -0.000032 -0.000630 0.024245 0.017367 0.000359
26205 164 -0.000112 0.000680 0.000248 0.015502 -0.024938 -0.004200
26206 165 -0.000944 0.021080 0.001192 0.052713 -0.084969 -0.029188
26207 166 0.015134 0.001660 0.084745 -0.104334 -0.071116 -0.001033
26208 167 -0.000008 -0.002829 0.000506 0.039650 -0.064521 -0.004841
26209 168 -0.001001 0.022943 0.001102 0.044848 -0.071982 -0.029642
26210 169 0.039673 0.004031 0.209700 -0.261948 -0.178824 -0.002571
26211 170 0.000249 -0.011609 0.000866 0.076033 -0.124412 -0.002681
26212 171 0.018567 -0.003348 -0.004560 0.021617 0.004009 0.007040
26213 172 0.057618 -0.002295 0.008545 0.022247 0.014500 0.000457
26214 173 0.147663 -0.059429 0.034307 0.089807 0.053478 -0.004531
26215 174 0.009192 0.007926 -0.002691 -0.003905 0.025684 0.008375
26216 175 0.016588 -0.004500 -0.000620 -0.001081 -0.002176 -0.002072
26217 176 0.076083 -0.063104 0.018259 0.049194 0.024306 -0.008861
26218 177 -0.001721 -0.033922 0.000919 0.053041 -0.086063 -0.021749
26219 178 0.066358 -0.001722 0.011009 0.027750 0.018473 0.001096
26220 179 -0.002503 -0.068228 -0.000093 0.004351 -0.008910 -0.014336
26221 180 -0.004284 -0.087458 0.002118 0.137086 -0.222907 -0.054835
26222 181 0.136078 -0.004422 0.027609 0.069621 0.046322 0.004221
26223 182 -0.002499 -0.068305 -0.000090 0.004534 -0.009196 -0.014414
26224 183 -0.007578 0.007636 0.002336 -0.021061 0.014521 0.003399
26225 184 0.016820 0.004888 -0.000587 -0.002190 0.000046 -0.000111
26226 185 -0.080599 -0.057253 -0.018432 -0.043160 -0.037234 -0.015615
26227 186 -0.016270 -0.003567 0.004219 -0.013664 -0.019046 -0.002406
26228 187 0.057597 -0.000377 0.008605 0.022009 0.015033 0.000691
26229 188 -0.151734 -0.048214 -0.034528 -0.085389 -0.063305 -0.017038
26230 189 0.005586 0.051232 0.001513 -0.078104 0.124561 0.028264
26231 190 -0.090991 0.009475 -0.024356 -0.064193 -0.041079 -0.003975
26232 191 -0.075581 -0.053580 -0.017460 -0.041184 -0.034011 -0.014763
26233 192 0.009419 0.070553 0.001660 -0.116984 0.165225 0.043191
26234 193 -0.131164 0.005526 -0.033474 -0.087090 -0.057893 -0.006537
26235 194 -0.143508 -0.060325 -0.032753 -0.080331 -0.062625 -0.019232
26236 195 0.001634 0.043682 -0.000695 -0.065214 0.106775 0.016338
26237 196 -0.132433 0.005603 -0.032918 -0.085698 -0.057074 -0.006656
26238 197 -0.001726 -0.040316 -0.000088 0.002473 -0.004981 -0.007883
26239 198 0.000177 0.051521 -0.003727 -0.075937 0.125917 0.029189
26240 199 -0.091339 -0.001015 -0.024243 -0.062783 -0.043569 -0.006368
26241 200 0.071238 -0.059251 0.017303 0.045693 0.023809 -0.008141
26242 201 0.004583 0.067008 -0.006531 -0.098396 0.178096 0.040881
26243 202 -0.131685 0.006020 -0.033277 -0.086587 -0.057956 -0.006648
26244 203 0.139193 -0.071135 0.032543 0.086425 0.048550 -0.007325
26245 204 -0.000357 -0.018415 -0.000078 -0.000097 -0.000992 0.004512
26246 205 0.000805 0.000188 -0.015653 0.005293 0.003704 -0.000538
26247 206 0.001062 -0.001040 -0.000278 0.004235 -0.007649 0.021519
26248 207 -0.000422 -0.017615 -0.000093 -0.000949 0.000377 0.002469
26249 208 0.004454 0.002073 -0.021567 -0.006904 -0.005019 0.002516
26250 209 -0.000327 0.021765 -0.000374 -0.011404 0.018280 -0.017727
26251 36 37 38 39 40 41
26252 0 0.000327 0.004614 0.002198 -0.017008 -0.004391 0.003868
26253 1 -0.005372 0.000185 0.000104 0.000079 0.002743 0.004193
26254 2 0.001539 0.004854 0.003551 -0.012182 -0.005110 0.005087
26255 3 0.008403 -0.009393 -0.016344 -0.001595 0.004758 -0.029395
26256 4 -0.003916 -0.006342 -0.021448 0.001030 0.003583 -0.016556
26257 5 -0.024249 -0.005000 -0.030022 0.002441 0.001077 -0.012797
26258 6 0.024991 -0.006257 0.016180 0.015154 0.004173 -0.024350
26259 7 0.029311 -0.008026 0.029683 0.004144 0.002712 -0.005242
26260 8 -0.025124 0.007462 -0.028351 -0.006381 0.002402 -0.014143
26261 9 0.028481 -0.007008 0.014975 0.009831 0.004675 -0.027045
26262 10 0.020322 -0.010542 0.004491 0.002567 0.003701 -0.015613
26263 11 -0.047597 0.004955 -0.048045 -0.007818 0.000196 -0.010808
26264 12 -0.005949 -0.012096 -0.039386 -0.004283 0.004938 -0.036176
26265 13 -0.009180 -0.001912 -0.011201 -0.001024 0.003707 -0.008611
26266 14 0.019749 -0.006173 0.010710 0.007717 0.001814 -0.019406
26267 15 -0.013916 -0.017937 -0.068729 -0.009331 0.005358 -0.046725
26268 16 -0.015234 -0.000556 -0.020535 -0.006213 0.004753 -0.014483
26269 17 0.028349 -0.008410 0.025754 0.017645 0.000073 -0.009331
26270 18 0.005136 -0.010128 -0.016648 0.002957 0.004610 -0.031187
26271 19 0.006267 -0.002602 0.016587 0.007842 0.002375 0.001149
26272 20 0.022112 0.002235 0.013347 -0.000381 0.003486 -0.023763
26273 21 -0.000705 -0.010622 -0.022598 0.002499 0.004472 -0.031218
26274 22 0.004414 0.001208 0.027069 0.019166 0.001332 0.006373
26275 23 0.049127 0.003802 0.039720 0.000618 0.004611 -0.024907
26276 24 0.000017 0.000701 0.000484 0.023147 0.003444 -0.003115
26277 25 0.024475 -0.003603 0.023277 -0.000501 0.001963 0.002827
26278 26 -0.000030 -0.000705 -0.000552 -0.030195 0.003304 -0.002722
26279 27 0.008695 -0.004758 -0.003560 -0.008768 0.001944 -0.009875
26280 28 -0.012979 0.000038 -0.015619 0.008017 -0.000710 0.004352
26281 29 -0.017027 -0.000390 -0.014013 0.004300 0.002944 -0.022771
26282 30 -0.027217 -0.016069 -0.068131 -0.007560 0.000353 0.009558
26283 31 0.013509 0.015454 0.051665 0.007647 0.003349 -0.046302
26284 32 0.021948 0.000113 0.022676 0.001253 0.001279 0.006945
26285 33 0.031836 0.021958 0.083908 -0.021026 0.000572 -0.024603
26286 34 -0.053467 -0.000187 -0.055509 0.031592 -0.004365 0.022039
26287 35 -0.007372 0.004359 0.007421 -0.001605 0.003210 -0.025589
26288 36 0.017494 0.006513 0.047640 -0.023414 -0.008086 0.087810
26289 37 -0.026288 0.000711 -0.032415 0.020742 -0.004128 0.027792
26290 38 -0.034109 0.000758 -0.033444 0.020266 -0.004352 0.033324
26291 39 -0.007524 -0.014114 0.007257 -0.001960 0.027715 0.003284
26292 40 -0.004412 0.011459 -0.013007 0.000013 -0.015474 -0.001247
26293 41 0.018215 -0.013353 0.018193 0.002604 0.005922 0.002263
26294 42 -0.025075 -0.001144 -0.019127 0.016522 0.021366 0.001584
26295 43 0.032028 -0.002638 0.034855 -0.006468 -0.003204 0.002960
26296 44 0.027240 -0.002203 0.031967 -0.008856 0.011438 0.004623
26297 45 -0.027255 -0.002445 -0.017832 0.010768 0.025047 0.001897
26298 46 0.020735 0.007721 0.013469 -0.002923 -0.014491 0.000839
26299 47 0.044670 -0.009824 0.043999 -0.009189 0.004076 0.005893
26300 48 0.005720 -0.023790 0.024621 -0.005130 0.032871 0.004993
26301 49 -0.006357 0.004170 -0.005490 0.000700 -0.005713 0.000996
26302 50 -0.019257 -0.002188 -0.014315 0.007713 0.015584 0.003108
26303 51 0.015306 -0.039279 0.047219 -0.011290 0.043145 0.007960
26304 52 -0.013375 0.006359 -0.015565 0.006231 -0.011322 -0.000449
26305 53 -0.029917 0.001582 -0.031079 0.018232 0.005729 0.000490
26306 54 -0.006500 -0.014791 0.005584 0.003337 0.027195 0.003306
26307 55 0.011994 -0.003907 0.021113 -0.010031 0.005361 0.003935
26308 56 -0.015238 0.005648 -0.005695 -0.001861 0.023429 0.005230
26309 57 -0.001882 -0.016939 0.009570 0.003043 0.026542 0.003358
26310 58 0.012502 -0.010676 0.028665 -0.022646 0.012630 0.004678
26311 59 -0.036343 0.014640 -0.023548 -0.001700 0.027832 0.004915
26312 60 -0.007864 -0.005951 -0.000016 -0.008991 0.009890 0.000871
26313 61 -0.013028 0.004115 -0.013636 -0.006824 0.005793 0.000275
26314 62 0.013674 -0.002893 0.008400 0.004829 0.020483 0.002756
26315 63 0.023493 -0.035035 0.043653 -0.010195 -0.007641 -0.002901
26316 64 0.010712 -0.030939 0.031182 -0.009251 -0.037809 -0.009530
26317 65 -0.018976 0.005613 -0.017190 0.002775 -0.001046 -0.003362
26318 66 -0.026969 0.047152 -0.053409 -0.019939 0.024814 0.007399
26319 67 -0.048018 0.015609 -0.045063 -0.029898 0.019972 0.003157
26320 68 0.005195 0.008342 -0.006095 -0.000761 0.022203 0.003685
26321 69 -0.020337 0.020511 -0.037741 -0.020667 -0.081910 -0.016892
26322 70 -0.026595 0.008274 -0.029193 -0.017965 0.025652 0.003521
26323 71 0.030627 -0.007286 0.026523 0.018870 -0.028845 -0.005939
26324 72 -0.103012 -0.117148 0.021318 -0.039728 -0.159324 -0.030450
26325 73 0.079270 0.171496 -0.092281 0.009540 0.133705 0.022898
26326 74 -0.106092 -0.331568 0.216654 0.010332 -0.102481 -0.014947
26327 75 0.169788 0.405827 -0.241400 0.007633 -0.014934 -0.009811
26328 76 -0.050759 0.028411 -0.066964 -0.040167 0.069280 0.011028
26329 77 0.054227 0.056591 -0.013525 0.018174 -0.008850 -0.003167
26330 78 -0.146084 -0.203518 0.066858 -0.046165 -0.166637 -0.030623
26331 79 -0.124139 -0.162520 0.047584 -0.037205 -0.097224 -0.018309
26332 80 0.166205 0.238781 -0.093115 0.047511 -0.035486 -0.010303
26333 81 0.227837 0.335664 -0.152002 -0.005751 -0.125019 -0.009987
26334 82 -0.082180 0.010344 -0.061695 -0.045927 0.038268 0.006241
26335 83 0.072251 0.033072 0.013689 0.024587 -0.015176 -0.002126
26336 84 -0.153773 -0.072525 -0.023677 -0.031874 0.100426 0.018300
26337 85 0.177375 0.247998 -0.114562 -0.014177 -0.115607 -0.015166
26338 86 0.012261 0.095605 -0.075619 -0.022415 0.021095 0.008490
26339 87 -0.164770 -0.071645 -0.030041 -0.036688 0.109754 0.020706
26340 88 -0.277649 -0.194038 0.001064 -0.059220 0.154986 0.021985
26341 89 -0.082638 -0.090012 0.023665 -0.013634 0.066572 0.006792
26342 90 -0.002420 -0.071644 0.063018 -0.023900 -0.364297 -0.052929
26343 91 -0.011197 -0.034570 0.023076 -0.015910 -0.238358 -0.033363
26344 92 0.015006 0.006171 -0.000118 0.012233 0.290646 0.029271
26345 93 0.102384 -0.051067 0.101718 -0.000267 0.254322 0.031520
26346 94 0.061788 -0.027614 0.055576 0.003808 0.335097 0.034389
26347 95 -0.005710 0.004766 -0.009270 0.005501 0.081071 0.006387
26348 96 0.005260 -0.008896 0.009797 -0.007324 0.068517 0.008755
26349 97 0.009028 -0.067364 0.063735 -0.019004 -0.306408 -0.046446
26350 98 -0.110868 0.010701 -0.071842 -0.014392 -0.471640 -0.062638
26351 99 0.113280 -0.081981 -0.079657 -0.039472 -0.016791 0.167801
26352 100 0.095273 -0.106087 -0.176965 -0.003816 -0.015998 0.139891
26353 101 0.133621 -0.195761 -0.383570 0.023235 -0.015178 0.106287
26354 102 0.165358 -0.135928 -0.168425 -0.043258 -0.017885 0.173310
26355 103 -0.139548 0.109534 0.128734 0.035842 0.010296 -0.101613
26356 104 -0.195655 0.156640 0.209314 0.042405 -0.005561 0.049649
26357 105 -0.210622 0.245746 0.442569 -0.006829 0.000808 0.027354
26358 106 -0.050609 -0.003973 -0.077018 0.045774 -0.011379 0.079101
26359 107 -0.063606 0.038702 0.037749 0.017102 -0.001348 0.012431
26360 108 0.002596 -0.038542 -0.103815 -0.014872 -0.047650 0.372568
26361 109 -0.010647 0.020254 0.043195 0.011511 0.032824 -0.242720
26362 110 -0.015387 0.004920 0.002567 0.006871 0.045422 -0.277076
26363 111 -0.006642 -0.004710 -0.017515 -0.007400 0.010335 -0.070440
26364 112 0.011796 0.034832 0.104419 0.011827 0.040083 -0.319553
26365 113 0.125150 -0.009373 0.090731 -0.011205 -0.064990 0.473440
26366 114 -0.116705 -0.014048 -0.145054 0.001144 0.036247 -0.252750
26367 115 0.068111 0.006503 0.076700 -0.000353 -0.050459 0.314284
26368 116 0.007390 0.001506 0.013215 0.003007 0.013173 -0.073189
26369 117 -0.285300 0.215179 0.301842 -0.009427 -0.019619 0.108580
26370 118 -0.093667 0.007944 -0.073098 0.048267 -0.007951 0.042270
26371 119 -0.087090 0.027943 -0.006832 0.024490 -0.003531 0.013628
26372 120 0.203611 -0.061874 0.018000 -0.037142 0.009997 -0.102180
26373 121 -0.337289 0.146397 0.070428 0.059743 -0.021859 0.146147
26374 122 0.099128 -0.062621 -0.066274 -0.013849 0.012322 -0.067917
26375 123 0.189477 -0.060888 0.008829 -0.032106 0.009373 -0.092595
26376 124 0.227911 -0.158360 -0.216524 0.017768 0.011854 -0.098873
26377 125 -0.018790 0.052867 0.123647 -0.025037 0.001452 -0.030040
26378 126 -0.004944 0.004260 -0.002056 -0.014493 -0.002893 0.008110
26379 127 -0.012187 0.002144 -0.005960 -0.004692 0.001109 0.004833
26380 128 0.007285 0.003709 0.008480 -0.011840 -0.007403 0.005253
26381 129 0.005709 0.003006 0.005808 -0.014735 -0.007862 0.002212
26382 130 -0.012883 0.000257 -0.007637 0.005009 0.004799 0.001584
26383 131 -0.004493 0.004969 -0.002407 -0.011662 -0.004725 0.005532
26384 132 -0.001573 0.001903 -0.000050 -0.018923 -0.002311 -0.000801
26385 133 0.001584 0.004629 0.004353 -0.011678 -0.007508 0.007156
26386 134 -0.009059 0.002319 -0.003270 -0.002538 0.000639 0.006965
26387 135 0.002676 0.001627 0.002391 -0.019080 -0.000067 0.003130
26388 136 -0.000879 -0.004241 -0.000980 0.011490 0.006884 -0.005287
26389 137 0.009877 0.000920 0.006269 -0.002878 -0.006160 -0.001720
26390 138 -0.000723 0.010837 0.004449 0.145500 -0.011436 0.008992
26391 139 -0.000625 -0.001536 0.008137 -0.000531 0.001151 0.000655
26392 140 -0.000156 0.004019 0.001704 0.056213 -0.003418 0.002625
26393 141 -0.000968 0.008679 0.002827 0.062749 -0.010180 0.008091
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26395 143 -0.000375 0.002117 0.000270 -0.017266 -0.002340 0.001855
26396 144 -0.000832 0.008948 0.003223 0.087207 -0.009837 0.007768
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26398 146 -0.000606 -0.002700 -0.002702 -0.152838 0.001974 -0.001527
26399 147 -0.000855 0.013074 0.005348 0.174607 -0.015197 0.012115
26400 148 0.002426 0.005664 -0.027944 0.000953 -0.012964 -0.017016
26401 149 -0.000583 -0.004105 -0.003390 -0.179817 0.003768 -0.002977
26402 150 -0.000596 0.004368 0.001272 0.022336 -0.003369 0.002513
26403 151 0.002018 0.003098 -0.015226 0.000541 -0.002339 -0.002258
26404 152 -0.000527 -0.005709 -0.004113 -0.202340 0.005590 -0.004461
26405 153 -0.001180 0.002631 -0.000830 -0.105447 -0.004294 0.003538
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26407 155 -0.000460 -0.005042 -0.003640 -0.180801 0.005695 -0.004596
26408 156 -0.001444 0.000727 -0.002444 -0.196574 -0.003620 0.003189
26409 157 0.001488 0.006620 -0.033013 0.001165 -0.011710 -0.015666
26410 158 -0.000705 -0.006686 -0.005043 -0.260859 0.006200 -0.004827
26411 159 -0.001352 0.001779 -0.001629 -0.148212 -0.003940 0.003275
26412 160 0.000879 0.001572 -0.008252 0.000449 -0.004603 -0.005991
26413 161 -0.000248 -0.000276 -0.000735 -0.049655 0.001216 -0.001065
26414 162 -0.001381 -0.002467 -0.003914 -0.241209 0.001003 -0.000733
26415 163 0.000861 0.001446 -0.007982 0.000594 -0.006510 -0.008630
26416 164 -0.000241 0.001062 -0.000020 -0.020697 -0.000354 0.000209
26417 165 -0.001354 0.005500 0.000357 -0.066371 -0.008361 0.006817
26418 166 0.000027 -0.003477 0.017351 -0.000493 0.007124 0.009513
26419 167 -0.000244 0.003357 0.001176 0.029541 -0.003126 0.002409
26420 168 -0.001388 0.004799 -0.000087 -0.087164 -0.007680 0.006286
26421 169 -0.000738 -0.008674 0.043415 -0.001218 0.017978 0.023852
26422 170 -0.000082 0.006594 0.003218 0.126334 -0.006288 0.004856
26423 171 -0.015989 0.001865 -0.013938 0.023218 0.002427 -0.001628
26424 172 -0.002847 0.000283 -0.002401 0.002427 -0.000643 -0.000774
26425 173 -0.040177 0.003292 -0.037571 0.096769 -0.008234 -0.006872
26426 174 -0.007643 -0.000457 -0.007015 0.044548 0.001739 -0.001239
26427 175 0.007758 -0.001248 0.007609 0.011758 -0.000226 0.002392
26428 176 -0.021720 0.000638 -0.020142 0.112531 -0.007462 -0.001367
26429 177 -0.001212 0.004585 -0.000177 -0.138803 -0.002222 0.001765
26430 178 -0.006235 0.000751 -0.005607 -0.000147 -0.000731 -0.001618
26431 179 -0.000487 -0.002421 0.000033 0.131048 -0.006718 0.004915
26432 180 -0.003133 0.012267 -0.000157 -0.359360 -0.005926 0.004888
26433 181 -0.026240 0.003416 -0.024535 0.000059 -0.002836 -0.006502
26434 182 -0.000497 -0.002399 0.000029 0.130505 -0.006717 0.004918
26435 183 0.008299 -0.002596 0.006898 0.044997 0.000828 -0.000975
26436 184 0.007797 -0.000946 0.007492 -0.012289 0.001561 0.000990
26437 185 0.020890 -0.005007 0.020105 0.112016 -0.003002 0.008888
26438 186 0.016248 -0.002418 0.014325 0.023919 0.000736 -0.000722
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26440 188 0.039367 -0.007207 0.037381 0.095917 0.000213 0.012486
26441 189 0.003756 -0.007351 0.001660 0.185749 0.003680 -0.002975
26442 190 0.034322 -0.004364 0.032375 -0.015188 0.004536 0.007441
26443 191 0.020446 -0.004824 0.019537 0.102605 -0.002543 0.007914
26444 192 0.009988 -0.010865 0.007193 0.271924 0.006996 -0.003948
26445 193 0.044481 -0.005892 0.042025 0.000636 0.004652 0.010881
26446 194 0.038353 -0.007422 0.036573 0.127967 -0.002394 0.013877
26447 195 0.000984 -0.005723 -0.000766 0.108406 0.001752 -0.001664
26448 196 0.042804 -0.005682 0.040266 -0.000510 0.004228 0.009645
26449 197 -0.000317 -0.001171 -0.000149 0.052052 -0.001100 0.000573
26450 198 -0.000451 -0.006758 -0.002096 0.185741 0.003508 -0.003034
26451 199 0.034349 -0.004784 0.032533 0.014298 0.002576 0.008991
26452 200 -0.021212 0.000707 -0.019624 0.103138 -0.006573 -0.001439
26453 201 -0.005206 -0.008922 -0.006768 0.273744 0.005406 -0.005395
26454 202 0.044549 -0.005894 0.042005 -0.001865 0.004803 0.010772
26455 203 -0.039152 0.002790 -0.036294 0.129137 -0.010411 -0.004491
26456 204 0.000201 0.005686 0.002615 -0.019993 -0.009151 0.007617
26457 205 0.002224 -0.000622 0.004707 -0.000052 0.003109 0.004982
26458 206 0.000789 0.003550 0.002227 -0.016707 0.000529 -0.000236
26459 207 0.000114 0.005296 0.002378 -0.019219 -0.009505 0.007835
26460 208 -0.013822 0.003746 -0.022158 0.000247 -0.001674 -0.000602
26461 209 -0.000913 -0.006890 -0.003238 0.012402 -0.011828 0.007918
26462 42 43 44 45 46 47
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26467 4 -0.051798 -0.013214 -0.062412 -0.049014 0.021589 -0.079187
26468 5 -0.026981 -0.001913 -0.044909 0.044953 -0.093373 0.004745
26469 6 0.015016 -0.075390 -0.077226 0.046540 0.018641 0.092922
26470 7 0.023930 -0.093081 -0.070767 0.001330 0.017370 -0.023383
26471 8 -0.208725 0.111752 -0.069690 -0.031396 0.007228 0.080173
26472 9 0.012801 -0.072349 -0.073139 0.038598 0.028393 0.088007
26473 10 0.017229 -0.079347 -0.054506 -0.027972 0.018204 -0.084684
26474 11 -0.152228 0.106356 -0.066345 0.010033 -0.067023 0.047312
26475 12 0.002437 -0.007668 -0.024277 0.030149 -0.042411 -0.000979
26476 13 -0.131849 -0.002257 -0.099633 -0.045669 0.033646 0.001167
26477 14 0.049432 -0.057385 -0.057215 0.037481 -0.044055 -0.021105
26478 15 0.008204 0.023702 0.005079 0.030142 -0.080083 -0.043174
26479 16 -0.195108 0.037869 -0.105153 -0.056426 0.035811 0.027938
26480 17 0.159033 -0.130468 -0.052089 0.056453 -0.047466 -0.068624
26481 18 0.014761 -0.044660 -0.050087 0.050779 -0.027929 0.048533
26482 19 -0.064600 -0.070756 -0.111901 0.000492 0.021245 0.039030
26483 20 -0.103236 0.034966 -0.079269 -0.038921 0.050673 0.034034
26484 21 0.018184 -0.042001 -0.044763 0.059032 -0.045316 0.044996
26485 22 -0.084231 -0.089244 -0.145450 0.025008 0.023569 0.108091
26486 23 -0.119478 0.023242 -0.104276 -0.081256 0.131167 0.040568
26487 24 0.018568 -0.033762 -0.015492 0.002873 0.015713 0.061909
26488 25 0.000149 0.001008 -0.004348 -0.016471 0.001963 0.000932
26489 26 -0.068307 -0.000852 -0.000493 0.001450 0.009270 0.028811
26490 27 0.001935 0.004517 0.003721 0.004886 -0.009913 -0.004619
26491 28 -0.025611 0.000200 -0.038753 -0.031514 -0.008494 -0.085361
26492 29 -0.020159 -0.001655 -0.006050 -0.002479 -0.031465 -0.023014
26493 30 -0.002699 0.045935 0.062284 -0.032647 -0.012779 -0.061665
26494 31 -0.012165 -0.032039 -0.094317 0.056916 -0.088001 0.005879
26495 32 -0.032249 -0.033843 -0.029491 -0.076332 0.112738 -0.057749
26496 33 0.025043 0.050887 0.056220 0.028475 -0.048846 0.039344
26497 34 0.062812 0.010674 0.075561 0.037736 -0.000047 0.082383
26498 35 -0.043442 -0.000182 -0.031145 -0.018322 -0.039871 -0.061830
26499 36 -0.070224 -0.006079 -0.003629 -0.087666 0.109481 -0.045006
26500 37 0.035138 0.010229 0.021470 -0.007794 0.028965 -0.010117
26501 38 0.060315 0.010694 0.090172 0.023002 0.048550 0.104501
26502 39 -0.002413 -0.049676 0.007251 -0.021518 -0.001533 0.021929
26503 40 0.052794 0.060429 -0.028080 -0.055515 -0.005857 0.077600
26504 41 -0.028331 -0.046120 0.027787 -0.071862 -0.073864 0.003499
26505 42 0.013680 -0.116307 -0.010126 -0.035928 0.031246 0.091651
26506 43 -0.022865 0.114633 0.027424 -0.010592 -0.017594 0.026043
26507 44 -0.210188 0.006834 0.125234 0.028856 0.001062 0.077113
26508 45 0.011634 -0.110803 -0.010269 -0.025827 0.037780 0.087458
26509 46 -0.016712 0.093419 0.026145 -0.036891 -0.007625 0.083112
26510 47 -0.154434 0.002501 0.120341 -0.033670 -0.056787 0.044148
26511 48 0.001370 -0.035208 0.011843 -0.045536 -0.033740 0.004167
26512 49 0.133358 0.083974 -0.057714 -0.057106 -0.020561 0.001336
26513 50 0.048155 -0.087545 -0.007588 -0.045890 -0.029853 -0.022529
26514 51 0.007288 0.005571 0.019335 -0.060149 -0.070470 -0.035487
26515 52 0.196963 0.064738 -0.091296 -0.066627 -0.020533 -0.024495
26516 53 0.158297 -0.126986 -0.065775 -0.062484 -0.029427 -0.068137
26517 54 0.013431 -0.078537 -0.001480 -0.057834 -0.012909 0.050807
26518 55 0.066206 0.135631 -0.012938 -0.013226 -0.023081 -0.033483
26519 56 -0.104604 -0.045303 0.073164 0.053847 0.038991 0.030794
26520 57 0.016695 -0.073724 -0.002244 -0.071424 -0.026745 0.047898
26521 58 0.086493 0.175215 -0.018080 0.007263 -0.034316 -0.099050
26522 59 -0.119976 -0.067521 0.077544 0.120414 0.101502 0.034895
26523 60 0.001977 0.004017 0.002086 -0.009295 -0.008553 -0.003474
26524 61 0.025473 0.029693 -0.022645 -0.029452 0.016581 0.083756
26525 62 -0.021898 -0.009371 0.005053 -0.006340 -0.030586 -0.024154
26526 63 -0.002590 0.080468 -0.000649 0.024246 -0.022269 -0.063027
26527 64 0.014354 0.106378 -0.034349 0.078631 0.065589 -0.005681
26528 65 -0.030094 -0.034817 -0.011703 0.109796 0.083236 -0.050381
26529 66 0.023996 0.076605 0.006329 -0.043052 -0.035625 0.030697
26530 67 -0.063276 -0.068683 0.037590 0.037976 -0.011027 -0.081011
26531 68 -0.045511 -0.028313 0.021101 0.007755 -0.042488 -0.063562
26532 69 -0.067887 0.011955 -0.009185 0.122523 0.079953 -0.043847
26533 70 -0.037081 -0.027752 0.007371 -0.014724 -0.024602 0.008134
26534 71 0.061320 0.083539 -0.046935 -0.009942 0.051329 0.103165
26535 72 -0.126682 0.005253 -0.004055 0.193678 0.120382 -0.073667
26536 73 0.058463 -0.010497 -0.001714 -0.132937 -0.085951 0.068893
26537 74 0.113485 0.129272 -0.056104 -0.097766 0.043684 0.220293
26538 75 -0.031106 0.052680 -0.048513 0.198091 0.151942 -0.052072
26539 76 -0.167918 -0.152592 0.076857 0.020643 -0.113387 -0.168379
26540 77 0.037105 0.060977 -0.037099 0.009473 0.041882 0.061646
26541 78 -0.133809 -0.009215 0.007132 0.170274 0.095578 -0.077547
26542 79 -0.081447 0.000645 -0.009613 0.087318 0.067053 0.011918
26543 80 0.146372 0.184206 -0.116357 0.050252 0.171657 0.190539
26544 81 -0.034308 -0.025837 0.049593 -0.088075 -0.082783 0.017847
26545 82 -0.123429 -0.130417 0.077353 0.084737 -0.029959 -0.192363
26546 83 0.042937 0.059796 -0.037096 -0.066930 -0.016467 0.106685
26547 84 0.059410 0.156646 -0.009048 -0.047289 -0.034486 0.055501
26548 85 -0.139155 -0.216852 0.078406 0.042440 -0.029111 -0.142795
26549 86 -0.099489 -0.048817 0.075988 -0.000756 -0.106555 -0.138537
26550 87 0.056544 0.174063 -0.002321 -0.055045 -0.047659 0.055204
26551 88 -0.058410 -0.000343 0.041909 0.078455 -0.014666 -0.133753
26552 89 -0.105314 -0.118286 0.046087 0.097823 -0.024564 -0.200844
26553 90 -0.049338 0.022713 0.036469 0.039379 -0.031198 -0.124617
26554 91 -0.008021 0.006077 0.012649 -0.055919 -0.037739 0.032676
26555 92 0.000163 0.132106 -0.088502 0.355442 0.268998 -0.132206
26556 93 0.035582 0.309127 -0.048770 0.095938 -0.025359 -0.125323
26557 94 0.054121 0.327566 -0.128799 0.369577 0.276222 -0.105846
26558 95 -0.020780 0.018282 -0.032208 0.169772 0.124399 -0.072491
26559 96 0.005581 0.021208 -0.001164 -0.008571 -0.014819 -0.008595
26560 97 -0.018099 0.096259 -0.002470 0.060176 0.017085 -0.058590
26561 98 -0.092194 -0.340038 0.084189 -0.099400 -0.031661 0.039662
26562 99 -0.128787 -0.008939 -0.023260 -0.138331 0.165670 -0.073111
26563 100 -0.060325 0.002370 -0.014713 -0.094225 0.117280 -0.068844
26564 101 0.113734 0.033820 0.133037 0.101836 0.016052 0.225434
26565 102 -0.134754 -0.007436 -0.038847 -0.123182 0.134389 -0.075722
26566 103 0.080703 0.011964 0.008362 0.055986 -0.085041 -0.015717
26567 104 0.139875 0.010770 0.198967 -0.001025 0.185278 0.187739
26568 105 -0.037674 -0.017411 0.046350 -0.139359 0.203355 -0.058392
26569 106 0.161301 0.028320 0.153973 0.046482 0.108331 0.164623
26570 107 0.036446 0.004678 0.067373 0.002745 0.044581 0.062435
26571 108 -0.054146 0.041222 -0.043017 -0.036747 -0.034012 -0.119322
26572 109 0.010355 -0.015280 0.022455 -0.048335 0.064585 -0.040082
26573 110 -0.002474 -0.005610 0.158559 -0.266884 0.385251 -0.152645
26574 111 0.006750 0.012358 0.026794 -0.000616 -0.012138 -0.010297
26575 112 0.023265 -0.051987 -0.041069 0.045073 -0.021960 0.052263
26576 113 -0.097127 -0.127507 -0.356462 0.108605 -0.087345 0.038584
26577 114 0.039141 0.137506 0.290400 -0.113858 0.019287 -0.120349
26578 115 -0.049800 -0.074272 -0.333582 0.283945 -0.399419 0.120061
26579 116 -0.023203 -0.021495 0.027456 -0.124529 0.175476 -0.082629
26580 117 -0.031959 0.029208 -0.051298 0.061062 -0.111726 0.027211
26581 118 0.123572 0.015927 0.149383 0.086547 0.005687 0.197116
26582 119 0.045715 0.006457 0.074809 0.058464 -0.035152 0.113091
26583 120 0.057548 0.100293 0.138084 0.033217 -0.064026 0.069839
26584 121 0.058690 -0.030147 0.024710 0.079982 -0.009111 0.132891
26585 122 -0.104281 -0.035417 -0.116909 -0.096889 0.005339 -0.208223
26586 123 0.060180 0.084336 0.128454 0.030338 -0.048410 0.068167
26587 124 0.138025 0.062635 0.217239 0.042569 0.018224 0.149853
26588 125 -0.096169 0.032810 -0.081242 -0.028041 -0.108445 -0.130524
26589 126 0.006657 0.031443 0.022508 -0.011219 -0.012894 -0.036358
26590 127 0.023372 0.001527 0.008685 0.008508 0.003393 -0.012573
26591 128 0.063969 -0.016391 0.023981 -0.008977 0.017888 -0.018357
26592 129 0.006920 0.039135 0.008608 0.006464 -0.016093 -0.035824
26593 130 -0.023170 -0.007535 0.004733 0.007592 -0.005227 0.013325
26594 131 0.065241 0.012534 -0.027441 0.014537 0.012948 -0.016897
26595 132 0.024365 -0.015689 -0.002749 0.004718 0.010387 0.003573
26596 133 0.049040 -0.004806 0.029465 -0.007762 0.009344 -0.024918
26597 134 0.033910 0.008957 0.014889 0.001672 0.003074 -0.024395
26598 135 0.024003 -0.012357 -0.011445 -0.000839 0.010641 0.003298
26599 136 -0.050581 -0.024125 0.022108 -0.010392 -0.005301 0.023761
26600 137 0.033882 0.018244 -0.002617 -0.001154 0.002941 -0.024660
26601 138 -0.060805 0.054866 0.024088 -0.001854 -0.009485 -0.050189
26602 139 0.000142 0.009155 -0.016071 0.018551 -0.003454 0.000871
26603 140 -0.024265 0.021073 0.009523 -0.000786 -0.003518 -0.017854
26604 141 -0.039970 0.047833 0.021083 -0.002116 -0.011647 -0.053830
26605 142 0.000179 0.004768 -0.007948 0.010913 -0.001912 0.000330
26606 143 -0.005935 0.014981 0.006921 -0.001025 -0.005490 -0.021425
26607 144 -0.043293 0.045640 0.020051 -0.001763 -0.009550 -0.046904
26608 145 0.000204 0.003171 -0.002151 0.023399 -0.002866 -0.000886
26609 146 0.036292 -0.011484 -0.004750 -0.000458 -0.003364 -0.003675
26610 147 -0.076204 0.078082 0.034513 -0.003236 -0.017233 -0.085174
26611 148 0.000242 0.005137 -0.003222 0.044324 -0.005407 -0.001716
26612 149 0.046806 -0.022145 -0.009497 0.000017 -0.000790 0.009155
26613 150 -0.014869 0.009830 0.004119 0.000048 0.000292 0.001071
26614 151 0.000020 -0.003050 0.005327 -0.012688 0.001892 0.000024
26615 152 0.052618 -0.032425 -0.014125 0.000712 0.002760 0.023784
26616 153 0.004660 0.018506 0.008304 -0.001481 -0.009059 -0.031067
26617 154 0.000251 0.006452 -0.008064 0.023080 -0.003357 -0.000154
26618 155 0.050836 -0.033793 -0.014766 0.000885 0.003926 0.029601
26619 156 0.026261 0.016212 0.007471 -0.001983 -0.012601 -0.042823
26620 157 0.000341 0.012268 -0.016090 0.046511 -0.006957 -0.000009
26621 158 0.069580 -0.035557 -0.015380 0.000405 0.000692 0.018782
26622 159 0.016014 0.014455 0.006501 -0.001525 -0.009956 -0.033276
26623 160 0.000027 -0.000170 0.002710 0.015058 -0.001688 -0.000875
26624 161 0.009754 -0.006055 -0.002499 0.000150 0.000911 0.008811
26625 162 0.049708 -0.015830 -0.006966 -0.000295 -0.003807 -0.000207
26626 163 -0.000064 -0.000956 0.005664 0.028531 -0.003221 -0.001651
26627 164 -0.000794 0.003460 0.001728 -0.000251 -0.001048 -0.001741
26628 165 -0.011058 0.039195 0.017466 -0.002580 -0.015223 -0.061340
26629 166 -0.000138 -0.005484 0.006541 -0.026984 0.003605 0.000448
26630 167 -0.017544 0.018656 0.008443 -0.000809 -0.004103 -0.019366
26631 168 -0.005376 0.035505 0.015847 -0.002502 -0.014930 -0.058637
26632 169 -0.000441 -0.012778 0.014759 -0.063302 0.008461 0.001186
26633 170 -0.043923 0.035492 0.015806 -0.001149 -0.005392 -0.031657
26634 171 -0.032153 0.018097 -0.021583 -0.017522 0.004867 -0.010816
26635 172 0.002949 0.004981 -0.008940 -0.003756 -0.000194 -0.001302
26636 173 0.068454 0.048757 -0.101264 -0.035824 -0.000540 -0.015676
26637 174 -0.022063 0.007179 -0.009619 -0.007931 0.002382 -0.004315
26638 175 0.016743 -0.009186 0.018019 0.005785 -0.002853 -0.007648
26639 176 0.091517 0.024021 -0.054040 -0.019171 -0.005051 -0.026518
26640 177 0.048850 -0.003766 -0.001476 0.000301 0.000782 0.010292
26641 178 0.000068 0.008931 -0.017027 -0.006529 0.000639 0.000429
26642 179 0.119838 -0.003759 -0.001583 -0.001561 -0.010412 -0.039410
26643 180 0.118347 -0.005634 -0.002126 0.000975 0.001217 0.022605
26644 181 0.000649 0.035661 -0.067281 -0.024057 0.002548 0.001303
26645 182 0.119968 -0.003750 -0.001593 -0.001555 -0.010426 -0.039381
26646 183 -0.021083 -0.005833 0.010265 0.007823 -0.002027 -0.003468
26647 184 -0.017355 -0.009957 0.017575 0.006442 0.001343 0.007244
26648 185 0.090392 -0.031677 0.050734 0.017085 -0.009005 -0.028291
26649 186 -0.030437 -0.011122 0.024620 0.018820 -0.004639 -0.009191
26650 187 -0.003005 0.004505 -0.009180 -0.003676 0.000739 0.002022
26651 188 0.066355 -0.057026 0.097537 0.034752 -0.008009 -0.019473
26652 189 -0.049059 0.002221 -0.005755 -0.006093 0.002355 -0.001000
26653 190 -0.020404 -0.045674 0.084489 0.030977 -0.000750 0.006760
26654 191 0.076693 -0.028246 0.046172 0.015455 -0.007819 -0.022817
26655 192 -0.076879 0.005597 -0.004394 -0.006397 0.006439 -0.005020
26656 193 -0.000365 -0.059723 0.110897 0.040217 -0.003976 -0.002592
26657 194 0.108838 -0.051571 0.092862 0.031328 -0.013688 -0.037892
26658 195 0.010893 -0.010103 -0.004330 -0.000403 0.001505 0.017553
26659 196 -0.001121 -0.051054 0.095600 0.033249 -0.003533 -0.001764
26660 197 0.017245 -0.004951 -0.002261 0.000441 0.001697 0.003014
26661 198 -0.048604 -0.004401 0.004699 0.005518 -0.000753 -0.000468
26662 199 0.018332 -0.044750 0.084927 0.029961 -0.005518 -0.010225
26663 200 0.077715 0.022198 -0.048721 -0.017336 -0.004145 -0.021318
26664 201 -0.073567 -0.006093 0.003735 0.009880 -0.002008 -0.001895
26665 202 -0.002414 -0.058357 0.111530 0.039751 -0.004232 -0.001871
26666 203 0.110990 0.047344 -0.094471 -0.034512 -0.006443 -0.034785
26667 204 0.024091 0.027289 0.011747 -0.000973 -0.006362 -0.023292
26668 205 0.000095 -0.006061 0.012590 0.012941 -0.002025 -0.000027
26669 206 0.055280 -0.014968 -0.007334 0.004107 0.025993 0.008929
26670 207 0.021233 0.029465 0.012812 -0.001379 -0.008677 -0.025507
26671 208 -0.000244 -0.006944 0.011831 -0.014835 0.001940 0.000316
26672 209 -0.032106 0.009415 0.004419 -0.003744 -0.020425 0.007104
26673 48 49 50 51 52 53
26674 0 -0.000249 0.000125 0.002649 -0.000135 0.000036 -0.000066
26675 1 -0.003540 0.001046 -0.000295 -0.002957 0.000545 -0.003983
26676 2 -0.000065 0.000003 -0.001918 -0.000024 0.000005 0.000201
26677 3 0.052917 -0.034357 0.064660 0.003809 -0.010476 -0.015128
26678 4 -0.013854 -0.044959 0.009015 -0.002558 -0.001045 -0.042291
26679 5 -0.055588 -0.012346 -0.021206 -0.001450 0.001845 0.074938
26680 6 0.091888 0.050523 -0.015631 0.007161 0.000351 0.003808
26681 7 -0.013231 0.040678 -0.094100 0.003702 0.010908 0.011623
26682 8 0.027412 0.059406 0.024171 -0.003045 0.006905 -0.016470
26683 9 0.100218 0.041551 -0.002987 0.006426 -0.001236 -0.016651
26684 10 -0.017789 -0.040121 -0.036718 -0.000209 -0.000329 -0.045047
26685 11 -0.026625 0.030242 0.026860 -0.003441 0.006990 0.077561
26686 12 0.044804 -0.093368 0.122252 0.003309 -0.016422 -0.016649
26687 13 0.006855 0.038610 -0.044276 -0.001723 0.015206 -0.051110
26688 14 -0.034073 0.009190 -0.056559 0.001620 -0.004412 0.090191
26689 15 0.014709 -0.155994 0.175605 0.000585 -0.024247 -0.019457
26690 16 0.010357 0.059862 -0.040676 -0.004228 0.019559 -0.068238
26691 17 -0.037020 -0.031793 -0.059332 0.006099 -0.012533 0.119650
26692 18 0.066864 -0.030194 0.061015 0.006653 -0.009576 0.014332
26693 19 0.001588 0.097208 -0.134797 0.002808 0.018109 0.034715
26694 20 0.037430 0.070013 -0.015811 -0.001877 0.007903 -0.063151
26695 21 0.056285 -0.041870 0.067551 0.006530 -0.011872 0.032256
26696 22 0.016774 0.178140 -0.210266 0.000802 0.014181 0.080113
26697 23 0.085174 0.112057 -0.035809 -0.000055 0.023402 -0.152864
26698 24 0.000970 -0.001365 -0.000265 0.000468 -0.000193 0.000372
26699 25 -0.036545 0.025601 -0.000115 0.006482 0.002258 0.004978
26700 26 0.000377 -0.000316 -0.017837 0.000509 -0.000137 0.000009
26701 27 -0.000303 -0.017694 0.026300 -0.000159 -0.008305 0.023682
26702 28 -0.049507 -0.056258 0.002336 -0.006785 -0.005655 0.052014
26703 29 -0.037109 -0.028729 -0.012206 -0.003123 0.004326 -0.103035
26704 30 -0.096255 0.001943 -0.053493 -0.008185 0.002517 0.001586
26705 31 -0.000010 -0.064050 0.050777 0.000635 -0.009075 -0.015771
26706 32 0.080702 -0.058353 0.076686 -0.000039 -0.016106 0.068530
26707 33 -0.092050 0.122997 -0.131660 -0.000197 0.018916 0.026519
26708 34 0.030005 0.043646 -0.012279 0.002685 0.006205 -0.067440
26709 35 -0.071554 -0.041572 -0.030337 -0.006347 0.005791 -0.105758
26710 36 0.019077 0.017491 -0.021332 -0.000984 0.005476 -0.014679
26711 37 0.010855 0.000308 0.011726 -0.001948 -0.008006 0.134715
26712 38 0.072376 0.072647 -0.003360 0.006196 0.005677 -0.042547
26713 39 -0.052850 0.032951 0.063500 -0.008642 0.011397 0.013962
26714 40 -0.011942 -0.048994 -0.011594 -0.001780 -0.001444 -0.038371
26715 41 0.057102 0.010780 -0.021120 0.003688 -0.002348 -0.068769
26716 42 -0.088556 -0.053939 -0.019617 -0.004462 -0.001414 -0.002725
26717 43 -0.014633 0.038184 0.094171 -0.004767 0.012814 0.011560
26718 44 -0.026697 -0.062411 0.023378 -0.000386 -0.006176 0.017132
26719 45 -0.097381 -0.044663 -0.006590 -0.005047 0.000514 0.016440
26720 46 -0.017016 -0.044697 0.034493 -0.003497 0.000220 -0.041470
26721 47 0.027485 -0.033483 0.026223 0.001039 -0.006495 -0.071866
26722 48 -0.045432 0.091524 0.121573 -0.012414 0.018251 0.015505
26723 49 0.006634 0.036753 0.043002 -0.005802 0.016198 -0.048332
26724 50 0.035597 -0.009097 -0.057646 0.002579 0.003682 -0.084802
26725 51 -0.016746 0.154713 0.176383 -0.014086 0.027141 0.018045
26726 52 0.010031 0.059078 0.039382 -0.007945 0.020524 -0.065330
26727 53 0.038281 0.033707 -0.060501 -0.001477 0.011812 -0.114108
26728 54 -0.065392 0.027028 0.058354 -0.010357 0.010086 -0.012835
26729 55 -0.001440 0.096665 0.135854 -0.009066 0.020904 0.031499
26730 56 -0.036933 -0.070055 -0.016492 0.002072 -0.007917 0.059321
26731 57 -0.055096 0.037941 0.064622 -0.010434 0.012473 -0.029284
26732 58 0.011063 0.180268 0.213805 -0.018603 0.018590 0.072804
26733 59 -0.083676 -0.108122 -0.034849 0.000190 -0.023409 0.141427
26734 60 0.000158 0.017246 0.026038 -0.002839 0.009023 -0.022533
26735 61 -0.047889 -0.059037 -0.004669 -0.005040 -0.006545 0.049846
26736 62 0.037790 0.030463 -0.010397 0.006669 -0.005316 0.096608
26737 63 0.094711 0.001960 -0.049620 0.011349 -0.002856 -0.001190
26738 64 -0.003832 -0.061265 -0.048290 0.002978 -0.009303 -0.014409
26739 65 -0.085761 0.060053 0.077434 -0.009028 0.018639 -0.066988
26740 66 0.096031 -0.123217 -0.132114 0.010017 -0.021044 -0.023714
26741 67 0.028698 0.046423 0.013631 -0.000287 0.007376 -0.064911
26742 68 0.071942 0.045003 -0.027216 0.011060 -0.006830 0.098567
26743 69 -0.023265 -0.014239 -0.019122 0.001740 -0.005342 0.012377
26744 70 0.011818 0.000638 -0.011189 0.002337 -0.009358 0.126222
26745 71 -0.071097 -0.075539 -0.005983 -0.004954 -0.006506 0.041902
26746 72 -0.027693 -0.025631 -0.043654 0.005162 -0.013942 0.045741
26747 73 0.012279 0.008229 0.027518 -0.003968 0.004043 0.065296
26748 74 -0.115243 -0.142109 0.008280 -0.013247 -0.002691 -0.043850
26749 75 -0.071167 -0.033487 -0.022857 -0.000854 -0.006880 0.020204
26750 76 0.148607 0.135858 -0.024967 0.019326 -0.012800 0.258416
26751 77 -0.047126 -0.047454 -0.009704 -0.001466 -0.007531 0.073688
26752 78 -0.009483 -0.013756 -0.041308 0.006204 -0.012782 0.046255
26753 79 -0.036866 -0.056210 -0.045600 0.002515 -0.021466 0.139736
26754 80 -0.188754 -0.173742 -0.010484 -0.015624 -0.008973 -0.018183
26755 81 0.097213 -0.060667 -0.086508 0.008152 -0.017046 -0.050708
26756 82 0.084536 0.113580 0.020361 0.003581 0.016099 -0.150809
26757 83 -0.013712 -0.054172 -0.034628 0.005015 -0.020013 0.229704
26758 84 0.144925 -0.217120 -0.227145 0.017057 -0.037708 -0.013269
26759 85 -0.023462 0.202807 0.153299 -0.009329 0.032628 -0.106187
26760 86 0.214486 0.003897 -0.145961 0.025713 -0.024799 0.010640
26761 87 0.176709 -0.243845 -0.262828 0.020772 -0.044897 -0.017459
26762 88 0.126557 -0.022164 -0.097461 0.011145 -0.006010 -0.108938
26763 89 0.062847 0.188010 0.067989 0.007094 0.021491 0.016039
26764 90 0.153109 0.023909 -0.077076 0.018887 -0.003665 -0.077293
26765 91 0.057339 -0.051173 -0.066932 0.008239 -0.018421 0.072620
26766 92 -0.185910 0.047953 0.107777 -0.017193 0.035249 -0.238869
26767 93 0.237326 -0.072604 -0.204373 0.035624 -0.030982 0.102413
26768 94 -0.100456 -0.083086 -0.030996 -0.003992 0.006693 -0.201104
26769 95 -0.098488 0.052216 0.074081 -0.009351 0.020492 -0.099574
26770 96 0.008402 0.020409 0.025789 -0.002223 0.009099 -0.007361
26771 97 0.111840 -0.064331 -0.127481 0.019031 -0.023031 -0.002642
26772 98 -0.129043 0.133937 0.181041 -0.022379 0.031125 -0.058191
26773 99 0.021687 0.031376 -0.047250 -0.002060 0.013564 -0.049918
26774 100 0.008096 0.012498 -0.029812 -0.004408 0.004656 0.069566
26775 101 0.120034 0.133443 0.015825 0.012046 0.001841 0.053520
26776 102 0.004452 0.019268 -0.044698 -0.002940 0.012289 -0.049845
26777 103 -0.035159 -0.058138 0.046339 -0.004070 -0.019511 0.147987
26778 104 0.187536 0.168379 -0.005507 0.014639 0.008713 0.021058
26779 105 0.063893 0.037895 -0.025956 0.000944 0.007466 -0.025801
26780 106 0.148502 0.127805 0.031727 0.010393 -0.010727 0.277896
26781 107 0.047639 0.046459 -0.008696 0.003666 0.006614 -0.077498
26782 108 -0.163769 -0.020584 -0.083401 -0.015678 0.004189 0.082098
26783 109 0.060807 -0.048798 0.068079 0.000778 -0.016616 0.075316
26784 110 0.179119 -0.036983 0.104252 -0.001262 -0.029718 0.248688
26785 111 -0.007352 -0.019751 0.025547 -0.000368 -0.008550 0.007749
26786 112 0.121728 -0.067712 0.133761 0.010006 -0.021850 -0.004164
26787 113 0.117873 -0.145214 0.185641 0.007449 -0.027515 0.060184
26788 114 -0.232594 0.085627 -0.213507 -0.018301 0.027365 -0.108074
26789 115 -0.096469 -0.095420 0.035238 0.002710 0.004074 -0.210908
26790 116 0.093601 -0.048163 0.072654 -0.000885 -0.017539 0.102661
26791 117 -0.094195 0.060191 -0.086655 -0.001209 0.015745 0.055116
26792 118 0.088510 0.107811 -0.016460 0.009458 0.013656 -0.158050
26793 119 0.017874 0.052662 -0.033823 0.003958 0.017028 -0.243625
26794 120 -0.169712 0.243646 -0.262343 -0.000584 0.040361 0.021936
26795 121 0.126831 -0.027180 0.100190 0.007204 -0.005926 -0.114979
26796 122 -0.067356 -0.180725 0.062152 -0.012974 -0.019461 -0.021008
26797 123 -0.138534 0.216549 -0.226127 0.000278 0.033736 0.016851
26798 124 -0.018389 0.199049 -0.150732 0.005035 0.028525 -0.108928
26799 125 -0.212697 0.002632 -0.151538 -0.013001 0.022618 -0.011928
26800 126 -0.027162 -0.012826 0.003435 0.008797 -0.002358 0.022163
26801 127 -0.000228 0.023537 -0.004694 -0.001472 0.002992 0.046267
26802 128 -0.000869 -0.012818 -0.005832 0.002459 -0.003160 -0.069855
26803 129 0.026279 0.013769 0.003700 -0.009249 0.002646 -0.022476
26804 130 0.000360 0.022614 0.005271 -0.001850 0.002971 0.047958
26805 131 0.000551 0.013799 -0.005390 -0.002064 0.003102 0.068458
26806 132 0.008653 0.008062 -0.001657 -0.007894 0.002451 -0.011912
26807 133 -0.010521 -0.005141 -0.003030 0.005185 -0.002214 -0.027452
26808 134 -0.005719 0.009812 -0.005611 0.002675 0.000336 0.020417
26809 135 -0.008722 -0.008189 -0.001134 0.008020 -0.002509 0.011453
26810 136 -0.009827 -0.006353 0.002987 0.005059 -0.002284 -0.026023
26811 137 0.005078 -0.008400 -0.006136 -0.002282 -0.000264 -0.022300
26812 138 -0.000715 0.000978 -0.009940 0.000272 0.000101 -0.000178
26813 139 0.028993 0.072464 0.000347 -0.106405 -0.395244 -0.021047
26814 140 -0.000285 0.000350 -0.000163 0.000072 0.000360 -0.000061
26815 141 -0.000782 0.001063 -0.007722 0.000130 0.000067 -0.000151
26816 142 0.018131 0.032776 0.000151 -0.051481 -0.186972 -0.011354
26817 143 -0.000342 0.000455 0.001694 -0.000076 0.000224 -0.000045
26818 144 -0.000668 0.000920 -0.007874 0.000185 0.000062 -0.000130
26819 145 0.053260 -0.027845 0.001036 0.055388 0.197242 0.008517
26820 146 -0.000074 0.000125 0.005117 -0.000197 -0.000110 0.000083
26821 147 -0.001218 0.001684 -0.010945 0.000186 0.000311 -0.000366
26822 148 0.106351 -0.057509 0.002552 0.133718 0.459139 0.023512
26823 149 0.000085 -0.000118 0.006231 -0.000243 -0.000316 0.000150
26824 150 0.000045 -0.000098 -0.003223 0.000209 0.000036 0.000122
26825 151 -0.036268 -0.010406 -0.001008 -0.008997 -0.021919 -0.000100
26826 152 0.000407 -0.000465 0.005446 -0.000048 -0.000034 0.000209
26827 153 -0.000481 0.000559 0.000530 -0.000126 0.000320 0.000032
26828 154 0.039795 0.025013 0.000239 -0.055815 -0.212588 -0.016582
26829 155 0.000456 -0.000622 0.006410 -0.000026 0.000070 0.000286
26830 156 -0.000692 0.000814 0.004152 -0.000335 0.000441 0.000031
26831 157 0.070706 0.059305 0.000894 -0.112928 -0.436464 -0.022594
26832 158 0.000235 -0.000413 0.009416 -0.000154 0.000393 0.000291
26833 159 -0.000495 0.000659 0.000087 -0.000196 -0.000011 0.000059
26834 160 0.041163 -0.031474 0.001021 0.055887 0.190105 0.005527
26835 161 0.000118 -0.000140 0.003641 -0.000092 -0.000142 0.000116
26836 162 0.000054 -0.000072 0.002941 -0.000117 -0.000004 0.000279
26837 163 0.080764 -0.064019 0.002293 0.127344 0.433665 0.018177
26838 164 -0.000081 0.000116 0.002645 -0.000160 -0.000312 0.000036
26839 165 -0.000937 0.001249 -0.003865 -0.000124 0.000080 -0.000117
26840 166 -0.058967 -0.001831 -0.000950 -0.004412 -0.006316 0.004279
26841 167 -0.000250 0.000441 -0.000382 0.000002 0.000062 -0.000068
26842 168 -0.000899 0.001198 -0.003016 -0.000155 0.000069 -0.000090
26843 169 -0.138703 -0.001340 -0.002114 -0.006769 -0.006980 0.013296
26844 170 -0.000375 0.000683 -0.004586 0.000174 0.000110 -0.000194
26845 171 -0.045976 0.032464 0.009617 0.412966 -0.108161 -0.008486
26846 172 -0.002881 0.005491 0.000605 -0.002392 0.001489 -0.000452
26847 173 -0.009352 0.053055 0.002321 -0.014607 0.012095 -0.003767
26848 174 -0.020867 0.013878 0.003469 0.185565 -0.048792 -0.004170
26849 175 0.000269 -0.009141 0.003454 -0.000624 -0.001508 0.000472
26850 176 -0.004133 0.027533 0.007239 -0.008095 0.005904 -0.002245
26851 177 0.000090 -0.000289 0.010055 -0.000090 0.000032 -0.000096
26852 178 -0.003584 0.009390 -0.000118 -0.003599 0.002750 -0.000312
26853 179 -0.000399 0.000529 0.013001 -0.000270 0.000050 -0.000118
26854 180 -0.000158 -0.000343 0.024669 -0.000573 0.000177 0.000771
26855 181 -0.007151 0.035849 -0.000401 -0.011441 0.008728 -0.002455
26856 182 -0.000402 0.000531 0.013034 -0.000271 0.000047 -0.000111
26857 183 0.020778 -0.013478 -0.014283 -0.185385 0.048735 0.004390
26858 184 0.000460 -0.009345 -0.003461 -0.000432 -0.001558 0.000488
26859 185 0.003627 -0.026798 0.007823 0.007928 -0.005894 0.002064
26860 186 0.044743 -0.030732 -0.028912 -0.413472 0.108488 0.011500
26861 187 -0.002783 0.005392 -0.000727 -0.002473 0.001492 -0.000557
26862 188 0.009006 -0.052503 0.003410 0.014757 -0.012139 0.003803
26863 189 -0.016118 0.012877 0.003215 0.204349 -0.055368 -0.008641
26864 190 0.008279 -0.045636 -0.003674 0.010395 -0.010465 0.002853
26865 191 0.003808 -0.023359 0.006260 0.005569 -0.005493 0.001260
26866 192 -0.037053 0.026920 0.015497 0.459576 -0.123907 -0.013998
26867 193 0.010595 -0.059853 -0.000118 0.014927 -0.014013 0.004182
26868 194 0.008115 -0.048550 0.012664 0.010558 -0.010945 0.003269
26869 195 0.000713 -0.000822 0.009150 0.000200 -0.000134 -0.000964
26870 196 0.008418 -0.047994 0.000545 0.013907 -0.011354 0.003306
26871 197 0.000056 -0.000014 -0.005459 0.000261 -0.000101 0.000110
26872 198 0.016606 -0.013002 -0.014924 -0.203909 0.055147 0.007844
26873 199 0.008190 -0.045524 0.004543 0.010032 -0.010397 0.002489
26874 200 -0.004192 0.023906 0.005832 -0.005714 0.005501 -0.001454
26875 201 0.034934 -0.024215 -0.031066 -0.461191 0.124828 0.019761
26876 202 0.010833 -0.060162 0.001818 0.014865 -0.014090 0.003563
26877 203 -0.008915 0.049583 0.011306 -0.011568 0.011233 -0.003298
26878 204 -0.000485 0.000278 0.010327 -0.000518 0.000155 -0.000062
26879 205 0.029209 0.000836 -0.000433 -0.009642 0.000096 -0.055521
26880 206 0.000035 -0.000084 -0.000799 -0.000084 -0.000047 0.000378
26881 207 -0.000510 0.000319 0.010698 -0.000534 0.000153 -0.000082
26882 208 -0.008827 0.017003 0.000075 0.005560 0.001697 0.026485
26883 209 0.000474 -0.000268 -0.007791 0.000449 -0.000134 0.000072
26884 54 55 56 57 58 59
26885 0 -0.000359 -0.003551 0.001012 -0.000074 0.000030 -0.000248
26886 1 0.000101 0.000189 -0.002345 -0.028676 -0.027739 0.118977
26887 2 -0.002610 0.021955 -0.067371 0.003743 0.000100 0.000066
26888 3 0.018262 -0.030293 0.017504 0.045323 -0.017809 0.012804
26889 4 0.047684 -0.043845 0.034096 0.060221 0.000082 0.037819
26890 5 -0.093365 -0.031025 -0.001677 0.017042 -0.038322 -0.082990
26891 6 -0.005499 0.028023 0.003494 -0.038571 0.034148 0.002217
26892 7 -0.003806 -0.026556 0.008028 0.011166 0.005497 0.021844
26893 8 -0.010634 0.014122 -0.003108 -0.005070 -0.020574 -0.061872
26894 9 0.014221 0.016635 -0.005715 -0.027416 0.018798 0.008086
26895 10 0.042958 -0.071803 0.032088 0.071169 -0.005966 0.019483
26896 11 -0.088061 -0.009510 0.016794 0.019805 -0.034369 -0.050380
26897 12 0.017446 -0.069515 0.027171 0.095420 -0.045729 0.004076
26898 13 0.037056 -0.022421 0.021148 0.029176 -0.002880 -0.005084
26899 14 -0.086585 -0.036984 0.014297 0.017427 -0.012480 -0.027066
26900 15 0.020133 -0.127147 0.050818 0.169684 -0.074541 -0.000936
26901 16 0.045067 -0.014436 0.013470 0.023019 -0.004363 -0.022339
26902 17 -0.099948 -0.049372 0.027407 0.026563 -0.008788 0.002968
26903 18 -0.016324 -0.031292 0.008980 0.031500 -0.019822 -0.012252
26904 19 -0.050502 0.009486 -0.004451 -0.043518 0.012299 -0.040994
26905 20 0.062795 0.013506 0.016997 0.007339 0.018815 0.031565
26906 21 -0.036073 -0.040509 0.007754 0.038447 -0.029902 -0.026773
26907 22 -0.110204 0.059512 -0.024266 -0.124219 0.042525 -0.091497
26908 23 0.162948 0.046056 0.027960 -0.011333 0.063634 0.104161
26909 24 -0.005433 0.115940 0.058657 -0.002086 -0.000266 -0.000766
26910 25 0.000527 -0.000251 0.005661 0.069585 -0.090223 0.011697
26911 26 -0.003843 0.003352 0.006079 -0.000322 0.000099 0.000127
26912 27 -0.019458 0.025130 -0.023069 -0.025139 -0.014336 -0.005642
26913 28 -0.045054 0.062153 -0.021928 -0.072443 0.032319 -0.012108
26914 29 0.098915 0.037820 -0.011726 -0.026212 0.033900 0.040049
26915 30 0.001255 0.083679 -0.054374 -0.095096 0.019380 0.011946
26916 31 0.017262 0.038279 -0.011960 -0.027968 0.018116 0.000045
26917 32 -0.056852 0.021386 -0.001742 -0.030186 -0.004978 -0.018200
26918 33 -0.033130 -0.032243 0.011033 0.023448 -0.011762 -0.017112
26919 34 0.062856 0.007417 -0.000715 -0.000120 0.014898 0.024318
26920 35 0.103630 0.067951 -0.020131 -0.058519 0.059595 0.046003
26921 36 0.014451 -0.014243 0.011374 0.013675 0.002024 0.008086
26922 37 -0.125989 0.034279 -0.015915 -0.055330 0.003125 -0.046877
26923 38 0.038288 -0.041247 0.016224 0.048491 -0.017517 0.014988
26924 39 0.019203 -0.029520 0.009990 -0.046955 0.017620 -0.012910
26925 40 -0.049316 0.042827 -0.023562 0.063422 0.000201 0.037394
26926 41 -0.097629 -0.031756 -0.005144 -0.017153 0.038080 0.084279
26927 42 -0.004618 0.027648 0.009850 0.038369 -0.034506 -0.003314
26928 43 0.004567 0.026732 -0.005447 0.012131 0.005494 0.021464
26929 44 -0.010075 0.014421 -0.001024 0.005484 0.020591 0.062359
26930 45 0.016161 0.016587 -0.000645 0.027941 -0.018920 -0.009125
26931 46 -0.044694 0.070786 -0.020112 0.074434 -0.006178 0.018774
26932 47 -0.092686 -0.009887 0.012190 -0.021013 0.033607 0.051495
26933 48 0.018407 -0.068155 0.011043 -0.097963 0.045321 -0.003986
26934 49 -0.039377 0.022050 -0.016665 0.031436 -0.003033 -0.005729
26935 50 -0.091670 -0.037142 0.009957 -0.018475 0.011800 0.028040
26936 51 0.021177 -0.124927 0.021722 -0.174430 0.073792 0.001396
26937 52 -0.048576 0.013845 -0.010491 0.024327 -0.004492 -0.022908
26938 53 -0.107107 -0.049876 0.020698 -0.029183 0.008134 -0.001850
26939 54 -0.016489 -0.030931 0.003490 -0.032360 0.019315 0.011865
26940 55 0.052532 -0.008272 -0.002566 -0.043598 0.012322 -0.041657
26941 56 0.066610 0.014486 0.016645 -0.008606 -0.018865 -0.032319
26942 57 -0.037066 -0.039931 0.000842 -0.038816 0.028963 0.026611
26943 58 0.114554 -0.057047 0.004224 -0.126679 0.042937 -0.092688
26944 59 0.170708 0.046204 0.031931 0.007205 -0.061641 -0.105844
26945 60 -0.020995 0.024907 -0.018332 0.027453 0.014627 0.005112
26946 61 0.048689 -0.061166 0.010123 -0.074668 0.032440 -0.012637
26947 62 0.104609 0.037722 -0.006625 0.027081 -0.033273 -0.040759
26948 63 0.001441 0.082143 -0.037380 0.099767 -0.018255 -0.013650
26949 64 -0.017894 -0.038762 0.007103 -0.030049 0.018400 0.000252
26950 65 -0.062620 0.020930 0.003060 0.030368 0.004677 0.019739
26951 66 -0.034022 -0.032363 0.006625 -0.024497 0.011641 0.017261
26952 67 -0.068151 -0.007331 0.000143 0.000271 0.014547 0.025488
26953 68 0.108975 0.067419 -0.009660 0.060160 -0.058833 -0.046320
26954 69 0.013617 -0.014245 0.008853 -0.014967 -0.001863 -0.005639
26955 70 0.132901 -0.033306 0.007277 -0.057073 0.003774 -0.046586
26956 71 0.042749 -0.040497 0.008814 -0.050152 0.017456 -0.016834
26957 72 0.049193 -0.042104 0.024532 -0.048193 -0.009827 -0.021924
26958 73 0.066956 0.004563 -0.017392 -0.010086 0.022717 -0.016663
26959 74 -0.056691 -0.066321 -0.001168 -0.065667 0.066637 0.030142
26960 75 0.025684 -0.050255 0.029088 -0.054260 -0.000296 -0.016027
26961 76 0.283000 0.061223 -0.004717 0.024786 -0.076697 -0.114990
26962 77 0.079203 -0.024455 0.009224 -0.037596 -0.000719 -0.033688
26963 78 0.049995 -0.027638 0.017627 -0.033300 -0.013179 -0.023042
26964 79 0.145567 -0.105846 0.036617 -0.134053 0.014482 -0.054830
26965 80 -0.024593 -0.134158 0.038507 -0.139667 0.063629 0.011038
26966 81 -0.070522 -0.052313 0.009789 -0.043491 0.020867 0.048127
26967 82 -0.157603 0.031690 -0.007610 0.056269 0.002934 0.059285
26968 83 0.245088 0.006074 0.002450 -0.027451 -0.040456 -0.096502
26969 84 -0.027568 -0.063243 0.017387 -0.054267 0.014668 0.015261
26970 85 -0.107480 0.037080 -0.014787 0.047347 0.010365 0.044292
26971 86 0.001531 0.031211 0.006433 0.042746 -0.059074 0.012224
26972 87 -0.036337 -0.081741 0.023386 -0.071965 0.017399 0.023985
26973 88 -0.117491 -0.008620 0.005446 0.012019 0.007504 0.042507
26974 89 0.035766 0.167724 -0.036123 0.176789 -0.081973 -0.032894
26975 90 -0.083285 0.149307 -0.063328 0.192773 -0.053152 0.030335
26976 91 0.067555 -0.021542 -0.004046 -0.030355 -0.008983 -0.015011
26977 92 -0.234065 0.004134 0.017324 0.050525 0.047588 0.056830
26978 93 0.112871 0.147105 -0.039528 0.182314 -0.071448 -0.076972
26979 94 -0.198886 -0.044333 0.023438 -0.004891 0.039311 0.031708
26980 95 -0.093697 0.021823 0.005357 0.037566 0.006734 0.022529
26981 96 -0.003902 0.023224 -0.019223 0.021922 0.019733 -0.007422
26982 97 -0.010826 0.041809 -0.024496 0.069939 -0.034143 0.006026
26983 98 -0.065056 -0.010268 -0.008299 -0.029394 0.020475 0.067288
26984 99 0.047453 -0.042923 0.032978 0.045017 0.009474 0.023701
26985 100 -0.063862 -0.004751 0.017117 -0.011271 0.021484 -0.017057
26986 101 -0.060722 -0.067894 0.009530 0.065334 -0.068106 -0.038167
26987 102 0.047454 -0.028625 0.023763 0.031302 0.012652 0.023216
26988 103 -0.136422 0.107944 -0.058541 -0.128265 0.014769 -0.054197
26989 104 -0.024600 -0.134668 0.060420 0.132870 -0.063719 -0.008913
26990 105 0.028940 -0.049625 0.037481 0.049575 0.001169 0.023416
26991 106 -0.269947 -0.060508 0.010187 0.023763 -0.078086 -0.115290
26992 107 0.073839 -0.024975 0.014318 0.035966 0.001008 0.032804
26993 108 -0.077260 0.152182 -0.095162 -0.183168 0.054887 -0.030415
26994 109 -0.062742 0.021771 -0.001004 -0.029979 -0.009614 -0.015256
26995 110 -0.217234 0.006102 0.008969 -0.052331 -0.048639 -0.054665
26996 111 -0.003603 0.023525 -0.023432 -0.019934 -0.019304 0.006200
26997 112 0.010642 -0.043726 0.035913 0.067325 -0.035590 0.005323
26998 113 -0.058495 -0.011388 -0.002807 0.031558 -0.020689 -0.061733
26999 114 0.105303 0.149885 -0.070823 -0.177386 0.073115 0.072505
27000 115 0.186551 0.043130 -0.025355 -0.001605 0.040348 0.032555
27001 116 -0.086061 0.022508 -0.000469 -0.037636 -0.007215 -0.021443
27002 117 -0.067357 -0.052818 0.018210 0.042693 -0.021548 -0.046720
27003 118 0.146584 -0.032788 0.015524 0.054576 0.003511 0.056971
27004 119 0.230607 0.004904 0.005260 0.026852 0.041547 0.094384
27005 120 -0.037178 -0.081455 0.035772 0.067928 -0.017534 -0.024051
27006 121 0.110069 0.007593 -0.004406 0.012805 0.007757 0.041028
27007 122 0.037239 0.169700 -0.065642 -0.170921 0.082941 0.033499
27008 123 -0.028340 -0.062900 0.026592 0.051148 -0.014687 -0.015544
27009 124 0.097730 -0.036832 0.021442 0.043844 0.011055 0.041789
27010 125 0.002113 0.032279 0.000406 -0.042825 0.059195 -0.010267
27011 126 -0.013693 -0.056500 0.264592 0.172094 0.199693 -0.021094
27012 127 0.020802 -0.031370 0.140720 0.013074 0.063802 0.113264
27013 128 0.022253 -0.002264 0.005157 -0.016743 -0.047280 -0.506669
27014 129 -0.015478 -0.054865 0.231378 -0.196359 -0.201467 0.017811
27015 130 -0.018526 0.031286 -0.134765 0.027948 0.063846 0.114004
27016 131 0.027213 -0.002239 0.012546 0.015727 0.047468 0.506038
27017 132 0.013752 0.008385 -0.044164 -0.049635 -0.052379 -0.080119
27018 133 0.017342 -0.028112 0.130877 0.040605 0.046072 -0.310581
27019 134 0.017528 -0.036407 0.163779 0.048510 0.082076 -0.061759
27020 135 0.014747 0.007922 -0.034524 0.053081 0.052874 0.080788
27021 136 -0.019573 0.027500 -0.124473 0.053733 0.046556 -0.308830
27022 137 0.016880 -0.035993 0.153484 -0.065124 -0.082529 0.060740
27023 138 -0.000438 0.014069 0.015643 -0.000695 0.000028 0.000113
27024 139 -0.002138 0.000970 -0.018787 -0.236356 0.379897 -0.064100
27025 140 0.002089 -0.012811 -0.005269 0.000245 -0.000153 0.000050
27026 141 0.000347 -0.017066 -0.004389 0.000107 0.000042 0.000239
27027 142 -0.000939 0.000344 -0.006961 -0.087574 0.140691 -0.021270
27028 143 0.002816 -0.041013 -0.023391 0.000888 -0.000011 0.000150
27029 144 0.000140 -0.002881 0.003646 -0.000205 0.000033 0.000135
27030 145 0.000336 -0.000074 -0.001062 -0.011830 0.002101 -0.003801
27031 146 0.001077 -0.041910 -0.029291 0.001156 0.000045 0.000097
27032 147 0.003266 -0.038838 -0.009679 0.000134 0.000170 0.000451
27033 148 0.000368 0.000295 -0.011781 -0.144465 0.194423 -0.049054
27034 149 0.000017 -0.028630 -0.023809 0.001072 -0.000101 0.000017
27035 150 -0.002944 0.043401 0.024119 -0.000911 -0.000049 -0.000287
27036 151 0.000919 -0.000890 0.015538 0.195051 -0.292957 0.056334
27037 152 -0.001535 0.000362 -0.006701 0.000199 0.000160 -0.000220
27038 153 0.001561 -0.036312 -0.021798 0.000770 0.000096 0.000074
27039 154 -0.000988 0.000052 -0.001465 -0.017980 0.031978 0.003321
27040 155 -0.002221 0.009345 -0.003774 0.000230 -0.000029 -0.000329
27041 156 0.004982 -0.077243 -0.046611 0.001686 0.000152 0.000230
27042 157 -0.001970 0.000779 -0.012145 -0.154265 0.247438 -0.039159
27043 158 0.000765 -0.027518 -0.026098 0.001174 -0.000173 -0.000149
27044 159 0.001449 -0.049825 -0.031457 0.001172 0.000081 0.000118
27045 160 -0.000026 0.000208 -0.006275 -0.077723 0.115278 -0.023170
27046 161 -0.000056 0.004365 -0.001293 0.000077 -0.000024 -0.000204
27047 162 -0.002006 -0.015512 -0.018034 0.000708 0.000171 -0.000199
27048 163 -0.000085 0.000738 -0.018631 -0.232343 0.348993 -0.074998
27049 164 0.001018 -0.006892 -0.005854 0.000341 -0.000206 -0.000063
27050 165 0.002926 -0.074696 -0.040914 0.001532 0.000038 0.000440
27051 166 0.000816 -0.000535 0.009920 0.124198 -0.188831 0.032956
27052 167 0.002045 -0.020549 -0.010305 0.000244 0.000179 0.000051
27053 168 0.002992 -0.077639 -0.043645 0.001644 0.000038 0.000419
27054 169 0.001783 -0.000905 0.018281 0.227732 -0.341742 0.054410
27055 170 0.001580 -0.006430 0.002456 -0.000330 0.000246 0.000149
27056 171 0.010530 -0.325648 -0.286163 -0.001033 -0.003479 0.018398
27057 172 0.000258 -0.005429 -0.003951 0.002608 -0.009574 0.003203
27058 173 0.000595 0.007384 0.008244 0.017372 -0.022081 -0.007392
27059 174 0.003332 -0.120089 -0.108319 -0.002133 -0.002032 0.007339
27060 175 0.001018 -0.007174 -0.005279 -0.002667 -0.001771 0.004098
27061 176 0.001934 0.001787 0.003317 0.007980 -0.008226 -0.006013
27062 177 -0.007351 0.175909 0.151140 -0.006151 -0.000572 -0.000321
27063 178 -0.000002 0.000051 0.000415 0.005153 -0.006956 0.002870
27064 179 0.003332 -0.004331 -0.001441 0.000097 -0.000045 -0.000023
27065 180 -0.014392 0.346951 0.303706 -0.012623 -0.001308 -0.001615
27066 181 0.000299 0.000040 0.001241 0.013421 -0.013592 -0.004866
27067 182 0.003300 -0.003795 -0.000782 0.000071 -0.000055 -0.000038
27068 183 0.006672 -0.119929 -0.106643 0.010840 0.002789 -0.006806
27069 184 -0.001385 0.007226 0.004585 -0.003054 -0.001822 0.004014
27070 185 0.001304 0.001922 0.001879 -0.008141 0.008128 0.005933
27071 186 0.019303 -0.324929 -0.282328 0.023420 0.004753 -0.019784
27072 187 -0.000594 0.005440 0.004001 0.002369 -0.009553 0.003281
27073 188 -0.000132 0.007431 0.005336 -0.017996 0.021833 0.006944
27074 189 -0.001700 -0.009884 -0.023421 -0.015889 -0.010506 0.010156
27075 190 -0.001374 0.003965 0.000860 -0.016195 0.021403 0.004089
27076 191 0.000280 0.005354 0.004450 -0.007576 0.003463 0.005247
27077 192 0.008585 -0.149217 -0.160832 -0.037919 -0.021697 0.013609
27078 193 -0.000111 -0.001040 -0.002588 -0.020171 0.029172 0.006404
27079 194 0.001742 -0.002187 -0.000787 -0.013754 0.018004 0.009565
27080 195 -0.012999 0.287422 0.221778 -0.008524 -0.000588 0.000320
27081 196 -0.000266 0.000017 -0.000849 -0.011195 0.021998 0.007306
27082 197 -0.001003 0.000598 0.000076 -0.000064 -0.000008 -0.000159
27083 198 0.004087 -0.009591 -0.019200 0.018025 0.010799 -0.009244
27084 199 0.001248 -0.004104 -0.003384 -0.015848 0.021527 0.004525
27085 200 0.000909 0.005192 0.005821 0.007238 -0.003518 -0.005197
27086 201 0.014441 -0.149321 -0.152559 0.049541 0.021135 -0.018723
27087 202 0.000164 0.001035 -0.000482 -0.020036 0.029285 0.006970
27088 203 0.002364 -0.002707 0.001349 0.013891 -0.017922 -0.009412
27089 204 0.004413 0.034412 -0.193204 0.009819 0.000607 0.001942
27090 205 -0.001262 0.001377 -0.022120 -0.236987 -0.279729 -0.023456
27091 206 0.022140 0.072546 -0.391001 0.019074 0.001287 0.001165
27092 207 0.004046 0.032600 -0.183961 0.009208 0.000445 0.002005
27093 208 0.000805 -0.000563 0.009966 0.108418 0.107044 0.012278
27094 209 -0.004327 -0.040969 0.188517 -0.009222 -0.000598 -0.000847
27095 60 61 62 63 64 65
27096 0 -0.014084 0.000060 -0.086420 0.000411 -0.080532 -0.095609
27097 1 0.000058 0.033965 -0.001345 -0.158950 -0.000094 -0.000150
27098 2 0.042073 -0.000166 -0.187873 0.001179 0.030986 0.028522
27099 3 0.024270 0.002653 0.000620 0.004785 0.015610 -0.006352
27100 4 0.102183 0.084990 0.008736 0.060814 0.001949 -0.010571
27101 5 0.042813 0.069622 0.077429 -0.035870 -0.014775 -0.022461
27102 6 -0.056814 -0.060189 -0.038117 0.001682 -0.044493 0.084881
27103 7 0.019282 -0.005768 -0.018929 0.017646 0.040397 -0.027463
27104 8 -0.013467 0.003622 0.055985 -0.067689 -0.011941 -0.006172
27105 9 -0.049661 -0.056669 -0.019665 0.004798 -0.041702 0.063521
27106 10 0.106521 0.096262 0.024344 0.011350 0.022058 -0.047569
27107 11 0.040073 0.041832 0.034448 0.019104 -0.009276 0.016931
27108 12 0.090859 0.078164 0.035248 0.046754 -0.046166 0.020811
27109 13 0.051012 0.035731 0.022497 -0.017096 0.041601 -0.046615
27110 14 0.044870 0.046895 0.022917 0.004058 0.019133 -0.022196
27111 15 0.201969 0.199723 0.084922 0.111412 -0.110731 0.041358
27112 16 0.036677 0.025747 0.033741 -0.045216 0.040620 -0.051452
27113 17 0.067912 0.062300 0.002681 0.053602 0.020489 -0.012571
27114 18 0.014041 0.007993 0.011516 0.019436 -0.055039 0.056405
27115 19 -0.032267 -0.031198 0.006428 -0.058639 0.046915 -0.029829
27116 20 0.001892 -0.031041 -0.027963 0.006430 0.013404 0.008678
27117 21 0.023524 0.025175 0.027883 0.013172 -0.059032 0.051078
27118 22 -0.116522 -0.090289 0.001508 -0.119426 0.034266 0.005230
27119 23 -0.024795 -0.095364 -0.101283 0.047128 0.028864 0.032930
27120 24 -0.025229 0.000346 -0.016063 -0.000579 -0.052534 0.088197
27121 25 -0.000362 -0.036560 -0.000032 -0.013590 0.000530 -0.000738
27122 26 -0.001975 0.000051 0.026089 0.000061 0.019280 -0.044969
27123 27 -0.077641 -0.096685 -0.023259 -0.102498 0.147065 -0.126072
27124 28 -0.041864 -0.008094 -0.001031 0.041330 -0.083880 0.083827
27125 29 -0.028244 -0.029184 -0.021975 0.014743 -0.012228 0.017512
27126 30 -0.107355 -0.101439 -0.033293 -0.073751 0.086576 -0.070488
27127 31 -0.071485 -0.078827 -0.023914 -0.043190 0.065059 -0.050041
27128 32 -0.047850 -0.043443 -0.009309 -0.035204 0.043735 -0.028356
27129 33 0.042248 0.040566 0.016834 -0.000862 0.006052 -0.011800
27130 34 -0.007510 -0.011478 -0.012653 0.014775 -0.019645 0.023508
27131 35 -0.044784 -0.031624 -0.029649 0.054145 -0.082525 0.091048
27132 36 0.025665 0.023326 0.003147 0.011345 -0.006726 0.004985
27133 37 -0.034844 -0.001170 0.012434 0.021956 -0.077969 0.080915
27134 38 0.030811 0.008751 -0.002067 -0.017364 0.046831 -0.048757
27135 39 0.024538 -0.002865 0.000120 -0.004806 0.015510 -0.006013
27136 40 -0.101370 0.086271 -0.007714 0.061085 -0.001576 0.009502
27137 41 0.041543 -0.070707 0.077623 0.035376 -0.014993 -0.022060
27138 42 -0.056224 0.061304 -0.038748 -0.002183 -0.042860 0.081971
27139 43 -0.019200 -0.005429 0.019184 0.017015 -0.039696 0.026436
27140 44 -0.013606 -0.003355 0.056870 0.067266 -0.011601 -0.006462
27141 45 -0.048875 0.057664 -0.020097 -0.005132 -0.039893 0.060842
27142 46 -0.105536 0.097779 -0.024397 0.010523 -0.021769 0.046175
27143 47 0.039130 -0.042577 0.033071 -0.020462 -0.010031 0.017433
27144 48 0.090317 -0.079261 0.033630 -0.047479 -0.045438 0.020336
27145 49 -0.050584 0.036568 -0.023311 -0.017875 -0.040785 0.044943
27146 50 0.043709 -0.047319 0.021290 -0.004812 0.018672 -0.021154
27147 51 0.200079 -0.202308 0.081715 -0.113099 -0.109466 0.040831
27148 52 -0.035798 0.025854 -0.034986 -0.046782 -0.039993 0.049653
27149 53 0.067466 -0.063884 0.000245 -0.055654 0.019770 -0.011821
27150 54 0.014037 -0.007959 0.009971 -0.020463 -0.053574 0.054244
27151 55 0.032358 -0.031380 -0.007081 -0.058819 -0.046520 0.029439
27152 56 0.002380 0.031470 -0.027625 -0.005637 0.013519 0.008701
27153 57 0.022648 -0.024658 0.025650 -0.014365 -0.057708 0.049548
27154 58 0.117423 -0.092212 -0.002387 -0.119818 -0.034268 -0.004554
27155 59 -0.020187 0.093147 -0.097846 -0.045622 0.029557 0.030056
27156 60 -0.076500 0.097529 -0.020993 0.104158 0.144375 -0.121904
27157 61 0.041912 -0.008589 0.001642 0.042718 0.082471 -0.080862
27158 62 -0.027626 0.029545 -0.021578 -0.014169 -0.011811 0.016816
27159 63 -0.106170 0.102245 -0.029657 0.074826 0.084913 -0.068741
27160 64 0.070611 -0.080101 0.024758 -0.044338 -0.064083 0.047783
27161 65 -0.047334 0.044191 -0.008779 0.035472 0.043135 -0.027373
27162 66 0.041570 -0.041296 0.016797 0.000611 0.005638 -0.011209
27163 67 0.007019 -0.011746 0.012805 0.014570 0.018798 -0.022361
27164 68 -0.044145 0.032186 -0.029412 -0.053917 -0.080746 0.087662
27165 69 0.025297 -0.023660 0.003367 -0.010882 -0.006683 0.004634
27166 70 0.035104 -0.001468 -0.012166 0.024222 0.076807 -0.078188
27167 71 0.031008 -0.009106 -0.002328 0.017353 0.046056 -0.046731
27168 72 0.097070 -0.101771 0.015144 -0.086555 -0.091417 0.073186
27169 73 -0.075932 0.121856 -0.028551 0.151982 0.222294 -0.197468
27170 74 0.002862 0.033632 0.009676 0.117042 0.161445 -0.152459
27171 75 0.090988 -0.092956 0.015789 -0.070632 -0.072002 0.057449
27172 76 -0.016140 0.034039 -0.053354 -0.046616 -0.004929 0.007464
27173 77 0.029403 -0.011785 -0.009372 -0.007569 0.017132 -0.019183
27174 78 0.074279 -0.077260 0.007426 -0.071118 -0.070947 0.058061
27175 79 0.164386 -0.136281 0.017440 -0.076355 -0.033081 0.004576
27176 80 0.136767 -0.113305 0.038778 -0.011790 0.010722 -0.031915
27177 81 0.090961 -0.112572 0.051906 -0.046369 -0.078701 0.044964
27178 82 -0.020441 -0.013998 0.024362 -0.001960 -0.029718 0.022495
27179 83 0.001113 0.031484 -0.045195 -0.031133 -0.010789 0.021444
27180 84 0.096417 -0.097861 0.032234 -0.033542 -0.033841 0.016733
27181 85 -0.059287 0.044471 0.004171 0.044348 0.039108 -0.035074
27182 86 0.077232 -0.144333 0.042679 -0.186668 -0.295541 0.251097
27183 87 0.138768 -0.150485 0.051649 -0.070231 -0.089239 0.056676
27184 88 0.038725 -0.063715 0.032843 -0.027501 -0.048318 0.033219
27185 89 -0.193578 0.173113 -0.068682 0.023024 0.003786 0.039638
27186 90 -0.149011 0.097195 -0.034605 0.017431 -0.055982 0.030164
27187 91 0.058825 -0.059552 0.004791 -0.054921 -0.068203 0.048766
27188 92 -0.036639 0.008372 0.027720 0.044767 0.024327 -0.012582
27189 93 -0.126638 0.088482 -0.052280 0.002663 -0.044319 0.064590
27190 94 0.071315 -0.105571 0.042554 -0.048904 -0.086901 0.100711
27191 95 -0.046596 0.037149 -0.005107 0.031854 0.033162 -0.010940
27192 96 -0.082218 0.114709 -0.024494 0.139718 0.213285 -0.177912
27193 97 0.031201 -0.085418 0.015521 -0.123745 -0.227294 0.171154
27194 98 -0.046410 0.073011 -0.010403 0.082761 0.122993 -0.144238
27195 99 0.098341 0.101045 0.017632 0.085295 -0.093016 0.075383
27196 100 0.077728 0.121579 0.032779 0.147430 -0.226270 0.203814
27197 101 0.002492 -0.033008 0.010462 -0.118337 0.164388 -0.159028
27198 102 0.075344 0.077065 0.010398 0.069604 -0.072300 0.059530
27199 103 -0.165433 -0.134705 -0.020881 -0.075693 0.033661 -0.003712
27200 104 0.137546 0.110767 0.037862 0.011752 0.011361 -0.033133
27201 105 0.091604 0.090828 0.014783 0.071511 -0.072962 0.059716
27202 106 0.017204 0.033552 0.051783 -0.047837 0.005298 -0.007589
27203 107 0.029060 0.011314 -0.008999 0.007533 0.017359 -0.020122
27204 108 -0.149854 -0.095917 -0.032794 -0.016033 -0.056843 0.032519
27205 109 -0.059032 -0.058664 -0.007403 -0.054372 0.069410 -0.050481
27206 110 -0.035850 -0.008203 0.022071 -0.045896 0.025104 -0.011904
27207 111 -0.083706 -0.114218 -0.028904 -0.137962 0.217628 -0.184295
27208 112 -0.032200 -0.084985 -0.018576 -0.122158 0.232001 -0.179083
27209 113 -0.047618 -0.071438 -0.002727 -0.081396 0.125210 -0.149322
27210 114 -0.127611 -0.087737 -0.059128 -0.002343 -0.045054 0.068025
27211 115 -0.073220 -0.103924 -0.037606 -0.047040 0.087992 -0.102985
27212 116 -0.046860 -0.036524 -0.006931 -0.031836 0.033627 -0.011611
27213 117 0.093366 0.111513 0.053650 0.045159 -0.079578 0.046127
27214 118 0.019659 -0.014115 -0.024452 -0.000986 0.029944 -0.023473
27215 119 0.000017 -0.031513 -0.045645 0.032479 -0.011121 0.021783
27216 120 0.140547 0.148402 0.053081 0.068939 -0.090535 0.058374
27217 121 -0.039589 -0.062814 -0.033074 -0.026379 0.048757 -0.034314
27218 122 -0.195802 -0.170639 -0.071148 -0.022014 0.003218 0.042231
27219 123 0.097378 0.096200 0.032847 0.032826 -0.034151 0.017051
27220 124 0.058804 0.043741 -0.003647 0.044548 -0.040661 0.036737
27221 125 0.079454 0.143248 0.045321 0.184167 -0.300757 0.260119
27222 126 -0.024635 -0.032853 -0.301584 -0.310254 -0.005608 -0.037077
27223 127 -0.082856 -0.072574 0.384678 0.327381 -0.046020 -0.069558
27224 128 -0.021790 -0.000113 0.074187 -0.022185 0.038708 0.084507
27225 129 -0.023873 0.033097 -0.298016 0.312504 -0.005528 -0.038402
27226 130 0.081541 -0.073146 -0.381929 0.330209 0.046017 0.069737
27227 131 -0.023219 0.000435 0.072389 0.020383 0.038548 0.084100
27228 132 -0.016671 -0.007310 0.178421 0.139451 -0.003554 0.004696
27229 133 -0.053214 -0.035141 0.121614 0.014315 0.008703 0.020248
27230 134 -0.066147 -0.056928 0.195561 0.127501 -0.015351 -0.025025
27231 135 -0.016976 0.007415 0.176785 -0.140949 -0.003604 0.004628
27232 136 0.053550 -0.035657 -0.120246 0.015905 -0.008607 -0.019534
27233 137 -0.065310 0.057461 0.193717 -0.129071 -0.015282 -0.025272
27234 138 0.018210 -0.000083 0.012187 -0.000075 -0.009394 0.013404
27235 139 0.002291 0.247098 -0.000845 -0.007881 0.001577 -0.002459
27236 140 0.003993 -0.000140 0.004710 0.000010 0.005158 -0.011733
27237 141 0.015070 -0.000146 0.008195 0.000104 0.006717 -0.009915
27238 142 0.000845 0.085423 -0.000225 0.000270 0.000438 -0.000585
27239 143 0.001346 -0.000112 0.001288 0.000170 0.019779 -0.032997
27240 144 0.013725 -0.000104 0.007702 0.000023 0.000694 -0.000790
27241 145 -0.000024 -0.019437 0.000087 -0.000818 -0.000245 0.000427
27242 146 -0.010793 0.000006 -0.009510 0.000183 0.011319 -0.013002
27243 147 0.036510 -0.000300 0.022117 0.000303 0.034539 -0.062340
27244 148 0.001186 0.099058 -0.000392 -0.016875 0.000745 -0.001052
27245 149 -0.017274 -0.000001 -0.013721 0.000099 0.000676 0.006532
27246 150 -0.007636 0.000167 -0.003188 -0.000331 -0.031738 0.051495
27247 151 -0.001840 -0.169363 0.000519 0.008666 -0.000799 0.001179
27248 152 -0.017416 0.000244 -0.010849 -0.000103 -0.012803 0.024856
27249 153 -0.003327 0.000032 -0.001034 0.000015 0.004269 -0.007076
27250 154 -0.000016 0.003447 0.000096 0.007376 -0.000281 0.000447
27251 155 -0.026812 0.000263 -0.017421 -0.000231 -0.029646 0.055571
27252 156 -0.004215 -0.000056 -0.004717 0.000227 0.022487 -0.033059
27253 157 0.001450 0.144598 -0.000306 -0.000492 0.000538 -0.000865
27254 158 -0.027525 0.000051 -0.020455 -0.000030 -0.013234 0.032257
27255 159 -0.007549 0.000007 -0.005063 0.000074 0.007120 -0.008076
27256 160 0.000717 0.068773 -0.000241 -0.001958 0.000404 -0.000550
27257 161 -0.013661 0.000140 -0.006301 -0.000204 -0.019585 0.032316
27258 162 -0.026538 0.000301 -0.017360 -0.000184 -0.027696 0.053937
27259 163 0.002339 0.225256 -0.000832 -0.015529 0.001638 -0.002494
27260 164 -0.007786 -0.000058 -0.002511 -0.000108 -0.008538 0.012727
27261 165 0.008799 -0.000246 0.003750 0.000356 0.035048 -0.054699
27262 166 -0.001143 -0.108826 0.000305 0.002004 -0.000604 0.000869
27263 167 0.003851 0.000031 0.003681 0.000066 0.010031 -0.018026
27264 168 0.005745 -0.000227 0.002098 0.000342 0.034048 -0.052966
27265 169 -0.001923 -0.175011 0.000360 -0.004432 -0.000521 0.000645
27266 170 0.017812 -0.000040 0.011307 0.000127 0.014062 -0.025054
27267 171 -0.229346 0.003338 -0.108163 0.002399 -0.038566 0.143930
27268 172 -0.003590 -0.003963 -0.003077 0.013425 -0.002858 0.003694
27269 173 0.005379 -0.006996 0.006934 -0.016682 0.009787 -0.011211
27270 174 -0.079687 0.002208 -0.029827 0.001059 -0.014142 0.036432
27271 175 -0.002233 -0.001359 -0.009106 0.013963 -0.008233 0.011094
27272 176 0.005889 -0.002401 -0.004682 -0.015237 0.000472 0.003519
27273 177 0.110423 -0.000857 0.044334 -0.000269 0.017677 -0.048170
27274 178 -0.000051 -0.002872 0.000096 0.003328 -0.000061 -0.000099
27275 179 0.006207 -0.000059 -0.017735 0.000030 -0.011307 0.019214
27276 180 0.202452 -0.001766 0.056840 -0.001805 0.030626 -0.046676
27277 181 0.000162 -0.004323 -0.000278 -0.018212 0.000080 -0.000061
27278 182 0.006535 -0.000063 -0.017774 0.000016 -0.011132 0.019077
27279 183 -0.079243 -0.000970 -0.030022 -0.000479 -0.014240 0.036532
27280 184 0.001958 -0.001357 0.009555 0.013873 0.007975 -0.011168
27281 185 0.005617 0.002307 -0.004150 0.015204 0.000246 0.003492
27282 186 -0.227711 -0.000148 -0.109088 -0.003846 -0.039048 0.144298
27283 187 0.003132 -0.003963 0.003584 0.013501 0.002562 -0.003869
27284 188 0.005324 0.006874 0.007303 0.016349 0.009613 -0.010972
27285 189 0.008608 0.001984 0.026329 0.013033 0.006252 -0.027977
27286 190 -0.000599 0.007066 0.008672 0.003962 0.007917 -0.010133
27287 191 0.006550 0.000245 -0.001872 0.015099 0.001781 -0.001092
27288 192 -0.087411 0.006841 -0.031707 0.007484 -0.011805 0.037670
27289 193 -0.000380 0.009464 -0.000600 0.002500 0.002151 -0.001006
27290 194 0.007274 0.004754 -0.017821 0.010910 -0.007758 0.014495
27291 195 0.182498 -0.001320 0.084195 -0.000034 0.015454 -0.072401
27292 196 0.000082 0.005792 -0.000069 -0.004607 -0.000013 0.000111
27293 197 -0.007754 0.000075 0.011940 -0.000156 0.008063 -0.019521
27294 198 0.009736 -0.002138 0.025578 -0.012694 0.005941 -0.027635
27295 199 0.000912 0.007104 -0.008998 0.004401 -0.007940 0.010527
27296 200 0.006842 -0.000324 -0.002447 -0.015073 0.001998 -0.001056
27297 201 -0.087568 -0.006476 -0.031174 -0.012630 -0.011191 0.036632
27298 202 0.000771 0.009533 0.000076 0.003051 -0.002378 0.001706
27299 203 0.007431 -0.004824 -0.018240 -0.010773 -0.007233 0.014121
27300 204 0.068640 -0.000290 0.199064 -0.000595 0.141864 0.162932
27301 205 0.000730 0.086279 -0.000798 -0.123814 0.000576 0.000254
27302 206 0.042139 -0.000330 0.135710 -0.000028 -0.224613 -0.351086
27303 207 0.070797 -0.000274 0.225258 -0.000823 0.169473 0.196159
27304 208 -0.000164 -0.017281 0.000266 0.038933 -0.000170 0.000138
27305 209 -0.021071 0.000163 -0.094215 0.000162 0.040600 0.079665
27306 66 67 68 69 70 71
27307 0 0.000325 -0.000171 -0.000082 -0.003410 -0.105271 0.000198
27308 1 0.028179 -0.010902 0.000095 -0.000059 -0.000395 -0.035041
27309 2 -0.000007 0.000176 0.001704 -0.001780 0.154813 -0.000779
27310 3 -0.011852 0.002589 -0.002694 0.010851 0.013215 -0.032052
27311 4 -0.035017 0.015743 -0.003923 0.030374 0.029602 -0.089570
27312 5 -0.009810 -0.011694 0.022363 -0.045067 -0.051361 0.152112
27313 6 0.100921 -0.010262 0.014768 -0.038755 0.030450 0.027268
27314 7 -0.039334 0.000513 0.010110 -0.025214 0.027738 0.078693
27315 8 0.023667 0.001269 -0.019871 0.039243 -0.063251 -0.142963
27316 9 0.096992 -0.006049 0.004403 -0.023856 -0.019917 -0.003889
27317 10 -0.039788 0.011113 -0.015273 0.032346 -0.021905 -0.018913
27318 11 -0.020620 -0.002667 0.045662 -0.059393 0.039337 0.019107
27319 12 0.014811 -0.007731 -0.004428 0.006980 -0.007157 0.044752
27320 13 -0.060243 0.001972 0.038380 -0.053393 -0.001172 0.068840
27321 14 -0.014213 0.018920 -0.027223 0.059813 0.011818 -0.148487
27322 15 0.021428 -0.011788 -0.006359 0.023877 -0.015619 0.104202
27323 16 -0.058847 -0.014231 0.062291 -0.094914 -0.018216 0.215795
27324 17 -0.015076 0.047542 -0.068272 0.130996 0.042328 -0.407916
27325 18 0.081117 -0.008484 -0.014464 0.007257 -0.009066 -0.019996
27326 19 -0.000189 0.011927 -0.003710 0.003798 -0.009070 -0.101266
27327 20 -0.011082 -0.015220 0.060455 -0.096907 0.026981 0.153681
27328 21 0.078995 -0.007995 -0.025010 0.027672 -0.018685 -0.043162
27329 22 0.073738 0.010750 0.012799 0.001195 -0.015150 -0.180885
27330 23 -0.008011 -0.017389 0.104919 -0.194653 0.074802 0.272729
27331 24 -0.001284 0.000226 -0.006759 0.051237 0.099973 0.001514
27332 25 -0.055112 -0.029034 -0.000074 0.000132 0.000293 0.029445
27333 26 0.000573 -0.000457 -0.145305 0.189881 -0.011602 -0.000707
27334 27 -0.137216 0.010914 0.007008 -0.000061 0.000060 -0.010245
27335 28 0.090791 -0.008942 -0.003161 -0.004989 -0.002899 0.013581
27336 29 0.017891 -0.000276 -0.003886 0.005031 0.002595 -0.010650
27337 30 -0.074490 0.007085 0.004995 -0.002920 -0.002878 -0.003324
27338 31 -0.053928 0.003974 0.003562 -0.002405 0.002650 -0.008287
27339 32 -0.034503 0.002424 0.002606 -0.002102 0.001336 -0.002160
27340 33 -0.013311 0.002341 0.002420 -0.001628 -0.001538 -0.002291
27341 34 0.026386 -0.001954 -0.002904 0.001663 0.002587 -0.005527
27342 35 0.101064 -0.007873 -0.010172 0.005096 0.004791 -0.015906
27343 36 0.003395 0.000226 0.000507 -0.000426 0.001190 0.000338
27344 37 0.090783 -0.012645 0.000709 -0.015344 -0.007168 0.036646
27345 38 -0.054039 0.006830 0.000651 0.007054 0.003121 -0.018720
27346 39 0.012282 -0.002162 -0.002795 0.011280 0.013431 0.030471
27347 40 -0.035250 0.014571 0.004312 -0.031649 -0.029785 -0.086667
27348 41 0.010014 0.008976 0.023054 -0.047035 -0.051504 -0.144389
27349 42 -0.102879 0.010633 0.014723 -0.038953 0.029812 -0.027600
27350 43 -0.040461 0.001160 -0.010293 0.025676 -0.027233 0.076538
27351 44 -0.023907 -0.000083 -0.020144 0.040023 -0.062233 0.137968
27352 45 -0.098603 0.005957 0.004513 -0.024257 -0.020234 0.002757
27353 46 -0.040839 0.012904 0.014831 -0.031646 0.021509 -0.020278
27354 47 0.020301 0.004991 0.044948 -0.058056 0.039002 -0.019119
27355 48 -0.015513 0.006920 -0.004370 0.006718 -0.007673 -0.043280
27356 49 -0.061540 0.003796 -0.038817 0.054329 0.001158 0.064493
27357 50 0.014807 -0.016313 -0.027674 0.061276 0.012836 0.142766
27358 51 -0.023343 0.010131 -0.006031 0.022999 -0.016331 -0.099643
27359 52 -0.059869 -0.010717 -0.064161 0.098961 0.018184 0.207256
27360 53 0.016126 -0.041931 -0.071239 0.137918 0.043311 0.394773
27361 54 -0.082538 0.009026 -0.014718 0.007613 -0.009374 0.017868
27362 55 -0.001407 0.010861 0.004069 -0.004674 0.008310 -0.098071
27363 56 0.010903 0.013390 0.061295 -0.098752 0.026189 -0.148752
27364 57 -0.080804 0.009018 -0.024712 0.027305 -0.018362 0.039383
27365 58 0.074223 0.007579 -0.013169 -0.001365 0.013304 -0.173338
27366 59 0.009747 0.012979 0.103033 -0.192752 0.070798 -0.259174
27367 60 0.141186 -0.011135 0.007076 0.000035 0.000282 0.011115
27368 61 0.093298 -0.008958 0.003195 0.005115 0.003142 0.013789
27369 62 -0.018376 0.000428 -0.003892 0.005084 0.002690 0.009974
27370 63 0.076776 -0.007254 0.005018 -0.002871 -0.003833 0.003769
27371 64 -0.055402 0.003949 -0.003553 0.002305 -0.003847 -0.009177
27372 65 0.035747 -0.002532 0.002729 -0.002228 0.001603 0.002355
27373 66 0.013426 -0.002365 0.002410 -0.001588 -0.001581 0.002565
27374 67 0.026728 -0.002081 0.003015 -0.001876 -0.002603 -0.005031
27375 68 -0.103794 0.008354 -0.010208 0.005090 0.004937 0.013595
27376 69 -0.003529 -0.000158 0.000646 -0.000625 0.001953 -0.000588
27377 70 0.093220 -0.012397 -0.000684 0.015666 0.008169 0.036355
27378 71 0.055510 -0.006888 0.000595 0.007350 0.002839 0.018948
27379 72 -0.079481 0.002920 -0.006133 0.008759 0.007498 0.015219
27380 73 0.226260 -0.018029 0.011647 -0.000850 -0.002075 0.008047
27381 74 0.173812 -0.011074 0.016324 -0.014154 -0.012296 -0.026492
27382 75 -0.061349 0.000935 -0.007324 0.012485 0.010264 0.025018
27383 76 -0.001640 -0.008982 -0.013903 0.033679 0.023993 0.084603
27384 77 0.024816 -0.005871 -0.003600 0.013412 0.008050 0.033650
27385 78 -0.061975 0.001584 -0.005989 0.009354 0.006876 0.019074
27386 79 0.001682 -0.009700 -0.010068 0.030351 0.013716 0.059725
27387 80 0.037762 -0.006427 0.000070 0.009336 0.001857 0.013683
27388 81 -0.055213 0.007236 0.007331 -0.017072 -0.013892 -0.054427
27389 82 -0.024871 0.004705 0.006149 -0.014411 -0.009498 -0.036363
27390 83 -0.027938 -0.001540 -0.014619 0.023390 0.015168 0.058515
27391 84 -0.018781 -0.001263 0.001252 -0.000753 -0.002948 0.002618
27392 85 0.040514 0.000423 0.006479 -0.009724 -0.005398 -0.026613
27393 86 -0.295860 0.027972 -0.005610 -0.020472 -0.013851 -0.070972
27394 87 -0.065045 0.004065 0.003088 -0.007776 -0.008572 -0.025875
27395 88 -0.036519 0.003479 0.004789 -0.010672 -0.007943 -0.028103
27396 89 -0.046573 0.004744 -0.008716 0.003147 0.010345 0.031612
27397 90 -0.068355 0.008927 0.002791 -0.016802 0.007308 -0.023388
27398 91 -0.061624 0.004434 -0.005696 0.005846 0.009249 0.005588
27399 92 0.020454 -0.000272 0.006501 -0.011856 -0.019971 -0.030311
27400 93 -0.074970 0.003569 -0.006347 -0.001141 -0.007801 0.001314
27401 94 -0.092337 0.009225 -0.001164 -0.008716 -0.016065 -0.032645
27402 95 0.022078 -0.001045 0.002786 -0.004362 -0.001423 -0.002841
27403 96 0.216458 -0.019816 0.011438 0.003034 -0.000641 0.023139
27404 97 -0.227323 0.020590 -0.010054 -0.007098 0.002145 -0.032927
27405 98 0.142774 -0.008657 0.011932 -0.003176 0.036740 0.018614
27406 99 0.077044 -0.002490 -0.006062 0.008583 0.007185 -0.016549
27407 100 0.219971 -0.017591 -0.011330 0.000629 0.003497 0.006172
27408 101 -0.169032 0.009956 0.016437 -0.014332 -0.009842 0.030561
27409 102 0.060082 -0.001171 -0.005820 0.008990 0.006984 -0.020038
27410 103 0.002228 -0.010412 0.009725 -0.029356 -0.013430 0.061255
27411 104 -0.036980 0.006398 0.000006 0.009261 0.001356 -0.014075
27412 105 0.059317 -0.000281 -0.007427 0.012497 0.008174 -0.027290
27413 106 -0.001379 -0.010164 0.013628 -0.032627 -0.023349 0.087394
27414 107 -0.024183 0.006118 -0.003494 0.012958 0.008176 -0.034407
27415 108 0.066135 -0.008733 0.002647 -0.016386 0.006777 0.024852
27416 109 -0.059275 0.004088 0.005578 -0.005605 -0.008053 0.005912
27417 110 -0.018437 -0.000446 0.006107 -0.010966 -0.016152 0.029670
27418 111 -0.210608 0.019411 0.011348 0.002853 0.000073 -0.022225
27419 112 -0.221434 0.020255 0.010011 0.006886 -0.002129 -0.032326
27420 113 -0.139619 0.008674 0.011676 -0.003217 0.032199 -0.015905
27421 114 0.073605 -0.003238 -0.006201 -0.001173 -0.005418 -0.003177
27422 115 -0.089762 0.009568 0.001207 0.008142 0.013827 -0.032069
27423 116 -0.021127 0.000875 0.002673 -0.004134 -0.001036 0.002866
27424 117 0.052968 -0.007866 0.007152 -0.016405 -0.013927 0.056772
27425 118 -0.024208 0.005175 -0.005972 0.013911 0.009467 -0.038168
27426 119 0.026774 0.002503 -0.014473 0.022941 0.014956 -0.062596
27427 120 0.062844 -0.004310 0.003142 -0.007688 -0.008335 0.027057
27428 121 -0.035341 0.003809 -0.004697 0.010328 0.007700 -0.029309
27429 122 0.046314 -0.004183 -0.008753 0.003130 0.010219 -0.034500
27430 123 0.017969 0.001284 0.001360 -0.000945 -0.002814 -0.002352
27431 124 0.040019 0.000825 -0.006156 0.009010 0.005491 -0.027790
27432 125 0.287397 -0.028139 -0.005709 -0.019577 -0.013672 0.070983
27433 126 0.058354 -0.012412 -0.003273 0.015984 0.141568 0.071550
27434 127 -0.054117 0.018828 0.023102 -0.022900 0.306138 0.020610
27435 128 0.010887 -0.006833 -0.025661 0.021499 -0.458219 -0.025642
27436 129 -0.057598 0.012562 -0.003534 0.016312 0.138362 -0.071525
27437 130 -0.054177 0.016992 -0.023605 0.023444 -0.306320 0.022251
27438 131 -0.011751 0.004543 -0.025925 0.021825 -0.457907 0.028595
27439 132 -0.022811 0.005138 0.000616 -0.003320 -0.054910 -0.012174
27440 133 0.004420 -0.000826 -0.008519 0.009335 -0.133539 0.011140
27441 134 -0.016240 0.006422 0.005094 -0.002945 0.084677 0.022974
27442 135 0.022462 -0.005141 0.000733 -0.003457 -0.054494 0.012516
27443 136 0.004805 -0.000139 0.008594 -0.009469 0.134008 0.009880
27444 137 0.016260 -0.006044 0.005227 -0.003041 0.084120 -0.023174
27445 138 -0.000376 0.000118 0.093888 0.209411 0.087853 0.001761
27446 139 -0.174228 -0.019481 0.000099 -0.000160 -0.000148 0.018359
27447 140 0.000273 -0.000329 -0.261216 -0.132695 0.020555 0.000218
27448 141 0.000057 0.000210 0.239528 0.180477 -0.007549 0.000123
27449 142 -0.049495 -0.004369 -0.000110 -0.000181 0.000078 0.011803
27450 143 0.000602 -0.000253 -0.134079 -0.159580 -0.064277 -0.001238
27451 144 -0.000075 0.000123 0.139024 0.135910 0.017949 0.000484
27452 145 0.034821 0.005234 0.000271 0.000064 -0.000128 -0.009117
27453 146 0.000281 0.000240 0.266681 0.033775 -0.093951 -0.001542
27454 147 0.000797 -0.000249 0.007601 -0.017389 -0.071955 -0.001066
27455 148 -0.053149 -0.008253 0.000317 -0.000284 -0.000345 -0.018772
27456 149 0.000052 0.000357 0.303879 0.078956 -0.065618 -0.001056
27457 150 -0.000861 0.000088 -0.060420 0.093973 0.119515 0.002018
27458 151 0.078311 0.004572 0.000064 0.000105 0.000042 0.001667
27459 152 -0.000384 0.000208 0.124084 0.075395 0.017044 0.000329
27460 153 0.000084 -0.000240 -0.233052 -0.137952 0.022982 0.000327
27461 154 0.028680 0.003034 0.000011 0.000013 0.000050 0.000490
27462 155 -0.000832 0.000343 0.139828 0.123090 0.079473 0.001425
27463 156 0.000563 -0.000227 -0.088120 -0.157723 -0.065219 -0.001104
27464 157 -0.060727 -0.008944 0.000506 0.000416 -0.000247 -0.013689
27465 158 -0.000319 0.000357 0.263210 0.103418 0.002247 0.000206
27466 159 0.000175 -0.000126 -0.149360 -0.123728 0.005279 0.000048
27467 160 -0.042764 -0.003831 -0.000076 -0.000151 0.000100 0.010167
27468 161 -0.000462 -0.000146 -0.262864 -0.081284 0.106681 0.001726
27469 162 -0.000846 0.000219 -0.013065 0.043110 0.115901 0.002041
27470 163 -0.171687 -0.019201 0.000337 -0.000194 -0.000190 0.010227
27471 164 -0.000052 -0.000237 -0.303664 -0.133510 0.071596 0.001093
27472 165 0.000908 -0.000065 0.062462 -0.087785 -0.119180 -0.002022
27473 166 0.062945 0.005837 -0.000186 -0.000046 -0.000009 -0.010887
27474 167 0.000251 -0.000204 -0.119207 -0.080836 -0.015853 -0.000329
27475 168 0.000901 -0.000121 -0.013578 -0.137324 -0.109950 -0.001914
27476 169 0.057268 0.001190 0.000155 0.000257 -0.000313 -0.027543
27477 170 0.000276 0.000096 0.233209 0.152340 -0.054827 -0.000753
27478 171 -0.001545 -0.012359 -0.005104 0.097118 0.136620 0.002482
27479 172 -0.017604 -0.327155 0.022509 -0.036255 0.003138 -0.013952
27480 173 -0.005864 0.087291 -0.121455 0.208868 0.001350 0.002321
27481 174 0.000277 -0.001233 0.003357 0.020363 0.041757 -0.000237
27482 175 -0.010275 -0.236190 0.093621 -0.155739 0.001812 -0.008647
27483 176 0.007165 0.248851 0.001823 0.002264 0.000719 0.011839
27484 177 0.000547 -0.000138 -0.001507 -0.030055 -0.052367 -0.000218
27485 178 -0.009953 -0.147158 0.000175 0.000023 0.000690 -0.006582
27486 179 -0.000290 0.000552 0.143412 -0.233407 0.000281 0.000459
27487 180 0.000544 -0.000419 -0.017957 -0.003071 -0.052008 0.002288
27488 181 0.004121 0.280975 -0.000460 0.000028 -0.001271 0.012983
27489 182 -0.000280 0.000624 0.142567 -0.231929 0.000645 0.000485
27490 183 -0.001065 0.001675 0.003384 0.020388 0.041807 -0.000096
27491 184 -0.009872 -0.237120 -0.092930 0.155660 0.000381 -0.008852
27492 185 -0.007179 -0.249217 0.002486 0.002235 0.002909 -0.011474
27493 186 -0.001424 0.012487 -0.004967 0.097267 0.137190 0.002866
27494 187 -0.017507 -0.327238 -0.021660 0.036289 -0.000054 -0.014180
27495 188 0.006416 -0.089303 -0.120996 0.208546 0.002035 -0.001894
27496 189 -0.000015 0.001337 -0.005497 -0.017125 -0.044949 -0.000186
27497 190 0.019078 0.217423 -0.097838 0.161333 -0.000698 0.014723
27498 191 -0.008004 -0.230603 -0.017592 0.032721 0.003947 -0.008442
27499 192 0.006927 0.005936 -0.018065 0.029922 -0.013996 0.009773
27500 193 0.025456 0.301269 -0.034348 0.058430 0.001990 0.018995
27501 194 0.003682 -0.076994 0.092753 -0.147334 0.007025 0.000660
27502 195 0.000632 -0.000073 0.001289 -0.025747 -0.030145 -0.000198
27503 196 0.013572 0.141952 -0.000170 -0.000046 -0.000697 0.008122
27504 197 0.000334 -0.000766 -0.144670 0.236585 0.000908 -0.000056
27505 198 0.000646 -0.001705 -0.005403 -0.016820 -0.044288 -0.000571
27506 199 0.018532 0.218493 0.097307 -0.161335 -0.001233 0.014373
27507 200 0.008069 0.230366 -0.018177 0.032710 0.001908 0.008434
27508 201 -0.007757 -0.007062 -0.018551 0.029301 -0.015227 -0.002915
27509 202 0.025269 0.301322 0.033637 -0.058430 -0.004652 0.018619
27510 203 -0.004281 0.078860 0.092384 -0.147045 0.006491 -0.001195
27511 204 -0.000528 0.000210 0.000280 0.002738 0.115126 -0.000360
27512 205 0.000856 0.013786 0.000090 -0.000238 0.002470 0.152632
27513 206 0.001333 0.000348 0.006240 0.014275 0.065274 0.000932
27514 207 -0.000632 0.000206 0.000082 0.002341 0.122642 -0.000314
27515 208 0.006029 -0.004571 -0.000004 0.000048 -0.000567 -0.041180
27516 209 -0.000384 -0.000173 -0.002091 -0.004033 -0.036192 -0.000180
27517 72 73 74 75 76 77
27518 0 0.007163 0.000883 -0.012766 0.001482 -0.187238 0.018063
27519 1 0.004043 -0.137863 -0.000545 0.044327 0.001071 0.000755
27520 2 -0.035203 -0.002042 0.025503 0.000503 -0.100155 0.028060
27521 3 -0.029287 0.036248 -0.032848 0.021805 0.010020 -0.007415
27522 4 -0.026611 0.096046 -0.111947 0.035803 -0.016458 -0.013913
27523 5 0.142443 -0.145475 0.143278 -0.086031 -0.003023 0.022707
27524 6 -0.029430 -0.005416 0.035327 0.029185 0.029185 -0.019602
27525 7 0.032012 0.010581 0.050281 0.071504 -0.016679 -0.036338
27526 8 -0.084491 -0.004549 -0.086088 -0.106719 0.033712 0.063261
27527 9 -0.046158 -0.024511 0.034985 -0.046307 0.023202 0.018884
27528 10 0.044452 -0.048568 0.016335 -0.124582 -0.006923 0.055970
27529 11 -0.000236 0.086742 -0.070492 0.187446 -0.015757 -0.096515
27530 12 0.019840 -0.007825 0.032085 0.014055 -0.001964 -0.006955
27531 13 0.092869 -0.036950 0.031604 0.005431 -0.006244 -0.025460
27532 14 -0.077397 0.087630 -0.120313 -0.045893 0.006052 0.040734
27533 15 0.094523 -0.041336 0.071690 -0.079417 -0.023518 0.061663
27534 16 0.195587 -0.181819 0.192003 -0.261455 0.007958 0.173675
27535 17 -0.258905 0.343502 -0.403583 0.425840 -0.017939 -0.311838
27536 18 -0.070809 0.011084 0.009707 0.010819 0.025335 -0.001012
27537 19 -0.060264 0.030390 -0.064754 -0.018003 0.023494 -0.002765
27538 20 0.082498 -0.056868 0.105322 0.016338 0.003175 -0.007209
27539 21 -0.078706 0.005913 -0.000177 -0.053700 0.027350 0.051063
27540 22 -0.119395 -0.001911 -0.085095 -0.204069 0.061987 0.129360
27541 23 0.126360 -0.026190 0.153776 0.347290 -0.008864 -0.271452
27542 24 0.136921 0.005474 -0.063489 -0.000168 0.010239 -0.010093
27543 25 -0.001271 0.014071 -0.000659 0.047845 0.001402 0.001498
27544 26 -0.026141 -0.000735 0.058012 0.000521 -0.011852 0.005593
27545 27 0.027424 -0.015194 -0.013089 -0.003876 -0.009478 0.001543
27546 28 -0.014616 -0.004803 0.017585 0.001822 0.005192 -0.000726
27547 29 -0.012821 0.007209 -0.006235 0.000785 0.000680 0.000993
27548 30 0.019595 0.000102 -0.009218 -0.008153 -0.007375 0.000634
27549 31 0.010481 -0.021353 -0.004546 -0.001641 -0.006002 0.000690
27550 32 0.007059 -0.005985 -0.002591 -0.002165 -0.008634 0.001298
27551 33 0.008233 0.000446 -0.005635 0.001408 -0.002702 -0.003129
27552 34 -0.015813 0.005020 -0.000394 0.003046 0.004721 0.000138
27553 35 -0.051226 0.012917 0.001773 0.009970 0.016717 0.000083
27554 36 0.001317 -0.001311 0.000792 -0.002565 0.000014 0.001853
27555 37 -0.009545 -0.021908 0.042400 0.003268 0.011513 -0.001116
27556 38 0.006989 0.011318 -0.023308 -0.001284 -0.006230 0.000591
27557 39 -0.028878 -0.037715 -0.033935 -0.021710 0.008629 -0.008454
27558 40 0.025857 0.095742 0.115108 0.034864 0.018499 0.015176
27559 41 0.141724 0.153432 0.147825 0.085240 0.002153 0.026904
27560 42 -0.028468 0.001695 0.036070 -0.029369 0.028058 -0.020557
27561 43 -0.035986 0.009666 -0.051680 0.070266 0.019876 0.039004
27562 44 -0.090509 0.001438 -0.088379 0.104351 0.037949 0.066414
27563 45 -0.047428 0.020285 0.035385 0.044864 0.025599 0.020263
27564 46 -0.041193 -0.052788 -0.016522 -0.122868 0.000745 -0.060637
27565 47 0.004933 -0.086541 -0.071302 -0.183568 -0.024889 -0.102396
27566 48 0.021182 0.008924 0.032910 -0.013313 -0.003110 -0.007534
27567 49 -0.093635 -0.042919 -0.032881 0.004397 0.006895 0.025266
27568 50 -0.078909 -0.089786 -0.123705 0.043264 0.009505 0.042090
27569 51 0.096419 0.047397 0.074062 0.076087 -0.017745 0.063706
27570 52 -0.196414 -0.193314 -0.200261 -0.248878 -0.027363 -0.180767
27571 53 -0.260547 -0.355376 -0.419262 -0.404403 -0.049894 -0.322633
27572 54 -0.071029 -0.016529 0.009186 -0.010880 0.024488 -0.001381
27573 55 0.062773 0.033247 0.067243 -0.018236 -0.024131 0.001231
27574 56 0.086065 0.059701 0.109306 -0.018420 0.003189 -0.009547
27575 57 -0.079634 -0.011023 -0.000120 0.048624 0.031629 0.051023
27576 58 0.125560 0.003558 0.086485 -0.194112 -0.078243 -0.136597
27577 59 0.133600 0.027728 0.154725 -0.323710 -0.035266 -0.275621
27578 60 0.026344 0.017434 -0.013320 0.004080 -0.009054 0.001818
27579 61 0.014303 -0.003367 -0.018006 0.001991 -0.005065 0.000891
27580 62 -0.012949 -0.008083 -0.006449 -0.000890 0.000633 0.000917
27581 63 0.019642 0.000486 -0.009575 0.008411 -0.006688 0.001000
27582 64 -0.008720 -0.023186 0.004614 -0.001113 0.005845 -0.000906
27583 65 0.006862 0.007181 -0.002492 0.002118 -0.008379 0.001452
27584 66 0.008164 0.000186 -0.005790 -0.001144 -0.002722 -0.003022
27585 67 0.015865 0.006415 0.000573 0.003158 -0.004397 0.000103
27586 68 -0.051183 -0.016956 0.001861 -0.009972 0.015584 -0.000590
27587 69 0.001459 0.002030 0.001280 0.002526 0.000094 0.002065
27588 70 0.008957 -0.019696 -0.043501 0.003269 -0.011697 0.001531
27589 71 0.006568 -0.010590 -0.024377 0.001175 -0.005921 0.000597
27590 72 -0.025412 -0.036578 -0.018941 -0.006541 0.001814 -0.000646
27591 73 0.057619 0.044667 -0.009658 0.018896 -0.015052 0.005839
27592 74 0.068730 0.048756 0.017585 0.019587 -0.009058 0.004937
27593 75 -0.029801 -0.043535 -0.028677 -0.011350 -0.002046 -0.003678
27594 76 -0.051077 -0.066836 -0.086761 -0.019538 -0.006840 -0.003772
27595 77 -0.011736 -0.027930 -0.038528 -0.005991 -0.005347 -0.001355
27596 78 -0.024569 -0.033790 -0.022101 -0.009773 0.001358 -0.003184
27597 79 -0.023963 -0.078323 -0.076549 -0.014577 -0.012164 -0.008171
27598 80 0.010742 -0.026494 -0.026673 -0.001673 -0.009714 -0.004003
27599 81 0.040947 0.033148 0.046981 0.020123 0.000152 0.006917
27600 82 0.029315 0.029939 0.032419 0.008516 -0.004151 0.000640
27601 83 -0.069857 -0.051052 -0.044170 -0.017294 0.015353 -0.000890
27602 84 0.004701 -0.012783 -0.009299 -0.005184 -0.001563 -0.007680
27603 85 0.031907 0.038027 0.026077 0.015171 -0.005058 0.008811
27604 86 -0.020511 0.013066 0.078725 0.005457 0.022998 0.000973
27605 87 0.018446 -0.001500 0.016304 0.006359 0.000294 -0.000881
27606 88 0.022905 0.011409 0.020880 0.005462 -0.003022 -0.001248
27607 89 -0.059559 -0.002035 -0.007065 -0.020773 0.012046 -0.006330
27608 90 -0.000976 0.036506 0.034091 0.007111 0.018537 0.003179
27609 91 -0.020847 -0.011397 -0.001035 -0.006520 0.007767 -0.000644
27610 92 0.025768 -0.005327 0.017126 0.011610 -0.006250 0.001122
27611 93 -0.028910 -0.043319 -0.002061 0.002103 -0.010561 0.000811
27612 94 -0.001696 0.000651 0.030034 0.000173 0.006596 0.000958
27613 95 0.006780 0.009622 0.002898 0.002243 -0.008405 0.001779
27614 96 0.049445 0.013495 -0.035472 0.008773 -0.021307 0.000999
27615 97 -0.043872 -0.019622 0.041413 -0.003811 0.032409 -0.001455
27616 98 0.034802 0.076742 -0.008778 -0.005182 0.008400 -0.000147
27617 99 -0.026300 0.035461 -0.018358 0.006408 0.002047 -0.000266
27618 100 -0.059511 0.039440 0.010115 0.018821 0.015595 -0.004459
27619 101 0.070193 -0.046005 0.018186 -0.019940 -0.011160 0.004117
27620 102 -0.025028 0.032575 -0.021074 0.009669 0.001561 -0.002641
27621 103 0.024474 -0.078009 0.073609 -0.014901 0.011166 0.007661
27622 104 0.009933 0.027665 -0.026163 0.002399 -0.009163 -0.004213
27623 105 -0.030901 0.043033 -0.028558 0.011695 -0.001012 -0.003277
27624 106 0.050350 -0.065667 0.083714 -0.019252 0.005919 0.002753
27625 107 -0.011510 0.027765 -0.037035 0.005932 -0.005265 -0.000973
27626 108 -0.000172 -0.035131 0.033289 -0.008776 0.018448 0.002676
27627 109 0.020324 -0.009292 0.000533 -0.006286 -0.007772 0.000286
27628 110 0.022025 0.007390 0.015656 -0.010679 -0.006052 0.000659
27629 111 0.050489 -0.010127 -0.034807 -0.007929 -0.022106 0.000439
27630 112 0.045637 -0.014799 -0.041042 -0.003088 -0.032779 0.001057
27631 113 0.039845 -0.072179 -0.008682 0.004265 0.008356 -0.000607
27632 114 -0.031233 0.040538 -0.001912 -0.001745 -0.010734 0.000898
27633 115 0.003536 0.001244 -0.028811 0.000263 -0.006691 -0.001255
27634 116 0.006777 -0.008655 0.002548 -0.002278 -0.008591 0.001674
27635 117 0.040276 -0.030914 0.045468 -0.020624 -0.001363 0.005932
27636 118 -0.029203 0.028309 -0.031523 0.008531 0.004842 -0.000036
27637 119 -0.069744 0.046608 -0.043137 0.017433 0.016957 0.000304
27638 120 0.017520 0.002154 0.016031 -0.006382 -0.000217 -0.001339
27639 121 -0.022250 0.010188 -0.020282 0.005324 0.003485 0.001716
27640 122 -0.058523 -0.002306 -0.007019 0.021353 0.014016 -0.005294
27641 123 0.004334 0.013001 -0.008824 0.005696 -0.001209 -0.007736
27642 124 -0.032186 0.035563 -0.024754 0.015576 0.006291 -0.008196
27643 125 -0.022556 -0.016229 0.076352 -0.005705 0.023186 0.000692
27644 126 -0.001726 0.237049 0.016846 -0.028987 0.336676 -0.030318
27645 127 -0.054612 0.081047 0.023729 -0.058251 -0.119875 0.020026
27646 128 0.075434 -0.085277 -0.041511 0.048118 0.060480 -0.023325
27647 129 0.012746 -0.237093 0.014940 0.023673 0.338165 -0.029691
27648 130 0.049626 0.087383 -0.023417 -0.059484 0.117597 -0.022038
27649 131 0.070291 0.093706 -0.040847 -0.048319 0.058263 -0.024868
27650 132 0.005462 -0.036551 -0.007120 0.001544 -0.068711 0.004524
27651 133 0.025567 0.040996 -0.011723 0.001134 0.084525 -0.015304
27652 134 -0.011274 0.084889 0.007572 -0.028359 0.030193 -0.002241
27653 135 0.003296 0.036950 -0.006698 -0.000472 -0.068718 0.004539
27654 136 -0.028074 0.038255 0.011931 0.002229 -0.084610 0.015387
27655 137 -0.006160 -0.086353 0.006961 0.027653 0.031426 -0.001373
27656 138 0.204437 0.009460 -0.098785 0.000150 -0.034990 0.033729
27657 139 -0.001236 0.019367 -0.000174 0.030423 0.000824 0.001350
27658 140 0.016385 0.000674 -0.012637 0.000027 -0.002136 -0.000289
27659 141 0.030547 0.001622 -0.008516 0.000064 -0.012049 0.012711
27660 142 -0.000438 0.002193 -0.000108 0.019338 0.000951 0.000667
27661 143 -0.138052 -0.006276 0.067369 -0.000042 0.017984 -0.018632
27662 144 0.062433 0.002944 -0.026650 0.000060 -0.012571 0.011278
27663 145 0.000222 -0.003679 0.000182 -0.017646 -0.000708 -0.000680
27664 146 -0.158876 -0.007089 0.082424 -0.000110 0.021145 -0.015696
27665 147 -0.108686 -0.004692 0.060934 0.000176 0.002553 -0.011785
27666 148 -0.000307 0.011456 0.000314 -0.031969 -0.001793 -0.001125
27667 149 -0.105814 -0.004734 0.055161 -0.000126 0.016216 -0.009415
27668 150 0.210582 0.009332 -0.105810 0.000044 -0.019449 0.018692
27669 151 0.000238 -0.003284 -0.000094 0.011972 0.000556 0.000632
27670 152 0.037549 0.001678 -0.018496 -0.000049 -0.002264 0.004292
27671 153 0.022486 0.000965 -0.021029 0.000017 -0.002291 0.002478
27672 154 0.000170 -0.004833 -0.000087 -0.011339 -0.000426 -0.000515
27673 155 0.154301 0.006927 -0.085407 -0.000174 -0.013212 0.022728
27674 156 -0.127039 -0.005717 0.059234 -0.000015 0.013673 -0.012901
27675 157 0.000079 0.010298 0.000367 -0.036410 -0.001914 -0.001068
27676 158 0.023959 0.001089 -0.015689 -0.000149 0.000395 0.009264
27677 159 -0.003303 -0.000167 -0.011301 -0.000115 0.000737 0.002904
27678 160 -0.000249 0.002103 -0.000183 0.018777 0.000869 0.000714
27679 161 0.173797 0.007730 -0.102159 -0.000065 -0.017714 0.021712
27680 162 0.214926 0.009675 -0.129208 -0.000201 -0.022239 0.033939
27681 163 -0.001260 0.021291 -0.000005 0.024294 0.000603 0.001181
27682 164 0.104885 0.004614 -0.065227 -0.000042 -0.010526 0.012211
27683 165 -0.212313 -0.009449 0.106887 -0.000072 0.021863 -0.020590
27684 166 0.000521 -0.004761 0.000046 -0.018768 -0.000722 -0.000651
27685 167 -0.037964 -0.001715 0.018494 0.000031 0.003439 -0.004646
27686 168 -0.205032 -0.009161 0.099245 -0.000101 0.022388 -0.020455
27687 169 0.000577 0.007533 0.000278 -0.038446 -0.002104 -0.001005
27688 170 -0.063670 -0.002668 0.049048 0.000166 -0.000402 -0.003341
27689 171 0.146685 0.002841 -0.047485 -0.007985 0.162358 0.148440
27690 172 0.005294 0.019398 -0.024599 -0.006609 0.005411 0.010130
27691 173 -0.028008 -0.003725 0.139564 -0.000485 -0.028622 -0.047397
27692 174 0.038300 0.000953 -0.021528 0.003091 -0.089716 -0.102918
27693 175 0.019325 0.016004 -0.093792 -0.004777 0.016716 0.029312
27694 176 -0.002103 -0.009456 0.017982 0.002656 -0.006005 -0.010108
27695 177 -0.049324 -0.002604 0.022565 -0.001350 0.034575 0.043943
27696 178 -0.000429 0.004871 -0.000462 -0.001310 -0.000028 -0.000063
27697 179 0.027098 0.001615 -0.120500 -0.001336 0.021208 0.033105
27698 180 -0.032665 -0.006402 0.040693 -0.014012 0.380856 0.406601
27699 181 0.001329 -0.017338 0.001344 0.005243 0.000219 0.000370
27700 182 0.026854 0.001569 -0.119291 -0.001366 0.022282 0.033400
27701 183 0.038181 0.004430 -0.021599 0.003536 -0.089698 -0.102911
27702 184 -0.021173 0.013105 0.092113 -0.002682 -0.016932 -0.029663
27703 185 -0.003828 0.008621 0.016085 -0.002157 -0.006073 -0.010428
27704 186 0.145500 0.004790 -0.049097 -0.003383 0.161542 0.147567
27705 187 -0.007688 0.018775 0.022385 -0.005747 -0.005590 -0.010432
27706 188 -0.028707 -0.001242 0.138479 0.003301 -0.028532 -0.047574
27707 189 -0.041223 -0.006529 0.022475 -0.003381 0.045371 0.061699
27708 190 -0.018462 -0.012693 0.093446 0.007426 -0.019835 -0.027528
27709 191 -0.007553 0.015343 0.027368 -0.004043 -0.005928 -0.011329
27710 192 0.016088 0.006148 0.018578 -0.018516 0.343076 0.327530
27711 193 -0.005280 -0.016872 0.040878 0.008081 -0.011997 -0.014660
27712 194 0.014091 0.007788 -0.066868 -0.001436 0.005373 0.009591
27713 195 -0.012839 0.000064 -0.000323 0.002432 -0.063185 -0.090684
27714 196 0.000606 -0.006239 0.000721 0.002653 0.000115 0.000139
27715 197 -0.022219 -0.001733 0.118881 0.000942 -0.010163 -0.025077
27716 198 -0.042233 0.002807 0.021528 0.000274 0.044899 0.061225
27717 199 0.019877 -0.009147 -0.091916 0.005830 0.020182 0.027832
27718 200 -0.005625 -0.016247 0.028860 0.004856 -0.005774 -0.011023
27719 201 0.018742 -0.016301 0.022090 -0.006497 0.345003 0.329262
27720 202 0.007710 -0.015061 -0.038240 0.007443 0.012383 0.014988
27721 203 0.014002 -0.005173 -0.067758 0.000945 0.005691 0.010057
27722 204 -0.010884 -0.001223 0.012942 -0.000900 0.102688 -0.007463
27723 205 -0.015788 0.529918 0.002132 -0.078006 -0.002061 -0.001061
27724 206 0.042183 0.002306 -0.023572 -0.002309 0.355688 -0.054836
27725 207 -0.013065 -0.001227 0.015316 -0.000970 0.101851 -0.007448
27726 208 0.004243 -0.143568 -0.000607 0.020616 0.000583 0.000267
27727 209 -0.010418 -0.000488 0.004173 0.000780 -0.108929 0.015455
27728 78 79 80 81 82 83
27729 0 0.018836 0.000064 0.000261 0.005747 -0.000033 -0.003233
27730 1 -0.000565 0.003103 0.010986 -0.000375 -0.003720 -0.000084
27731 2 -0.003797 -0.000080 -0.000922 -0.018311 0.000134 -0.003325
27732 3 0.003715 0.002987 0.018462 0.019173 -0.002312 0.003732
27733 4 0.015427 0.008801 0.023367 0.047053 -0.043534 -0.001414
27734 5 -0.018052 -0.011677 -0.069972 -0.073574 0.013663 -0.017424
27735 6 0.010524 0.002736 0.007331 0.017969 -0.013508 0.007969
27736 7 0.029503 0.009385 0.034299 0.043146 -0.004829 0.021700
27737 8 -0.054649 -0.018021 -0.038334 -0.082712 0.053455 -0.024345
27738 9 -0.019064 -0.007188 -0.017019 -0.023199 0.006224 -0.003178
27739 10 -0.043895 -0.010526 -0.045714 -0.058283 0.004499 -0.021010
27740 11 0.082219 0.019907 0.053365 0.106608 -0.053643 0.024295
27741 12 0.005541 -0.001042 -0.008403 -0.019065 0.024243 0.000529
27742 13 0.025169 -0.003399 -0.061105 -0.038091 -0.013302 -0.012243
27743 14 -0.037669 0.007604 0.077915 0.083313 -0.046227 0.001509
27744 15 -0.054595 0.013791 0.087370 0.083394 -0.040261 -0.003648
27745 16 -0.167442 0.030315 0.261988 0.267970 -0.136054 0.010148
27746 17 0.303238 -0.052118 -0.494213 -0.457819 0.169735 -0.038171
27747 18 -0.004733 -0.005614 0.008225 -0.014860 0.038632 0.009838
27748 19 0.000520 -0.010854 -0.030181 -0.027424 0.003447 -0.004214
27749 20 -0.000331 0.014706 0.047559 0.056730 -0.016647 0.010275
27750 21 -0.053610 0.005684 0.083550 0.048059 0.024868 0.011517
27751 22 -0.128769 0.023377 0.158429 0.154887 -0.072278 -0.001788
27752 23 0.248350 -0.044347 -0.334415 -0.266195 0.058498 0.002135
27753 24 0.005826 0.000072 0.000568 0.018228 0.000080 -0.053553
27754 25 -0.000656 -0.001735 0.076638 -0.001725 0.175857 0.000220
27755 26 -0.025163 -0.000237 -0.001709 -0.032805 0.000345 0.008826
27756 27 0.000566 0.000167 -0.002354 -0.000927 -0.001844 -0.000157
27757 28 -0.000488 -0.000380 -0.000219 -0.001369 0.001629 -0.000380
27758 29 -0.001151 0.000479 0.003517 0.003150 -0.001035 0.000117
27759 30 0.000963 0.000231 -0.006092 0.000915 -0.010475 -0.002737
27760 31 0.000650 0.000305 -0.003596 0.000197 -0.007238 -0.002126
27761 32 0.000521 0.000256 -0.001499 0.000940 -0.004704 -0.001216
27762 33 0.003582 -0.000600 -0.007566 -0.005009 -0.001207 -0.001141
27763 34 -0.001040 0.000093 0.004099 0.001511 0.003269 0.001436
27764 35 -0.003410 -0.000582 0.012536 0.001608 0.016486 0.005986
27765 36 -0.001897 0.000196 0.002375 0.001431 0.000543 0.000514
27766 37 -0.001287 -0.001994 0.000920 -0.007845 0.017343 0.004013
27767 38 0.000759 0.001540 0.001425 0.007435 -0.012213 -0.002134
27768 39 0.004020 -0.002904 -0.016973 0.020479 0.002016 0.004166
27769 40 -0.015870 0.008551 0.019931 -0.049390 -0.042927 0.000531
27770 41 -0.019749 0.011145 0.063682 -0.078146 -0.012377 -0.018935
27771 42 0.011707 -0.002375 -0.004948 0.018265 0.012976 0.007999
27772 43 -0.031945 0.008651 0.028854 -0.044774 -0.003822 -0.022030
27773 44 -0.058317 0.016844 0.029016 -0.085261 -0.051762 -0.024893
27774 45 -0.019640 0.006922 0.014859 -0.024532 -0.005983 -0.003612
27775 46 0.046641 -0.009525 -0.038530 0.060462 0.003176 0.021600
27776 47 0.085692 -0.018264 -0.041472 0.109756 0.051503 0.025353
27777 48 0.004711 0.001094 0.007332 -0.020186 -0.024049 0.000376
27778 49 -0.023324 -0.003878 -0.060584 0.044097 -0.013219 0.013046
27779 50 -0.034675 -0.008262 -0.075149 0.091837 0.046109 0.002923
27780 51 -0.050722 -0.014852 -0.085754 0.093335 0.040430 -0.002151
27781 52 0.153569 0.033008 0.253340 -0.296385 -0.135842 -0.013982
27782 53 0.278433 0.057078 0.480781 -0.510211 -0.169659 -0.044958
27783 54 -0.005048 0.005450 -0.009852 -0.014039 -0.038254 0.009736
27784 55 0.001349 -0.010731 -0.027609 0.029085 0.002969 0.004637
27785 56 0.003690 -0.014317 -0.041202 0.058653 0.015572 0.010748
27786 57 -0.048387 -0.006271 -0.080821 0.053676 -0.025005 0.011779
27787 58 0.118116 0.025384 0.153128 -0.170483 -0.071719 0.001397
27788 59 0.224012 0.046727 0.318373 -0.288543 -0.056678 0.000793
27789 60 0.000546 -0.000169 0.002321 -0.001104 0.001822 -0.000265
27790 61 0.000460 -0.000359 -0.000068 0.001331 0.001555 0.000334
27791 62 -0.001043 -0.000487 -0.003380 0.003440 0.001005 0.000185
27792 63 0.000984 -0.000249 0.006155 0.000704 0.010427 -0.002831
27793 64 -0.000815 0.000358 -0.003398 -0.000140 -0.007378 0.002062
27794 65 0.000569 -0.000274 0.001533 0.000898 0.004740 -0.001217
27795 66 0.003333 0.000658 0.007373 -0.005626 0.001259 -0.001251
27796 67 0.000937 0.000077 0.003994 -0.001761 0.003348 -0.001500
27797 68 -0.003399 0.000650 -0.012151 0.001901 -0.016746 0.006060
27798 69 -0.001748 -0.000205 -0.002256 0.001462 -0.000595 0.000440
27799 70 0.001278 -0.002041 0.001111 0.008169 0.017348 -0.003807
27800 71 0.000859 -0.001576 -0.001181 0.008004 0.012254 -0.001979
27801 72 0.000218 -0.001967 -0.010488 0.014187 0.006577 0.001345
27802 73 -0.001785 0.000747 0.014817 -0.012214 0.006281 -0.005457
27803 74 -0.001703 0.000891 0.012360 -0.009633 0.004247 -0.003910
27804 75 0.003212 -0.001471 -0.006457 0.009764 0.004794 0.001091
27805 76 0.004783 -0.005861 -0.018200 0.034485 0.029211 -0.000570
27806 77 0.002372 -0.002645 -0.006188 0.015231 0.015872 -0.001228
27807 78 0.002548 -0.001440 -0.006411 0.009703 0.004915 0.001203
27808 79 0.009579 -0.003027 0.001581 0.013547 0.024167 -0.004023
27809 80 0.005379 -0.000385 0.009315 -0.002427 0.010366 -0.003942
27810 81 -0.004883 0.001011 0.007929 -0.006065 0.005351 -0.004245
27811 82 0.001000 0.001607 0.013703 -0.012700 0.002111 -0.003998
27812 83 -0.003855 -0.001719 -0.027232 0.018880 -0.014595 0.009848
27813 84 0.007086 0.001423 0.014547 -0.011672 0.000986 -0.002574
27814 85 -0.006081 -0.000444 -0.002808 0.003134 0.004217 -0.001152
27815 86 -0.004760 0.003676 0.007174 -0.017849 -0.016461 -0.000215
27816 87 0.001396 0.000888 0.009791 -0.006273 0.004718 -0.003450
27817 88 0.002375 0.001294 0.012724 -0.010033 0.003628 -0.003777
27818 89 0.002186 0.002157 -0.003532 -0.010512 -0.024403 0.007020
27819 90 -0.004121 0.000810 0.003696 -0.003554 0.004552 -0.001913
27820 91 -0.000722 0.000094 -0.004965 -0.000253 -0.007591 0.002541
27821 92 -0.000564 0.000467 0.004210 -0.000107 0.003729 -0.001958
27822 93 0.002361 0.000897 0.005146 -0.003303 0.003492 -0.001448
27823 94 -0.002156 0.001014 -0.002939 -0.003378 -0.010018 0.002928
27824 95 0.000439 -0.000091 0.001737 0.000068 0.004058 -0.000993
27825 96 0.003537 -0.001650 0.007514 0.004541 0.018352 -0.004157
27826 97 -0.004671 0.001890 -0.005664 -0.004881 -0.016819 0.003788
27827 98 0.000210 -0.002078 0.000140 0.004369 0.012082 -0.001787
27828 99 -0.000059 0.001987 0.011320 0.013224 -0.006721 0.001027
27829 100 0.001611 0.000873 0.015855 0.011141 0.006091 0.005040
27830 101 -0.001862 -0.001080 -0.013563 -0.009512 -0.004001 -0.003637
27831 102 0.002406 0.001472 0.007032 0.009030 -0.004978 0.000941
27832 103 -0.009941 -0.003102 0.000833 -0.013114 0.024260 0.004593
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27834 105 0.003298 0.001620 0.007420 0.009624 -0.004988 0.000899
27835 106 -0.004261 -0.005853 -0.020032 -0.032091 0.029163 0.001356
27836 107 0.002191 0.002641 0.006969 0.014224 -0.015857 -0.001546
27837 108 -0.004801 -0.000924 -0.004212 -0.003439 -0.004260 -0.001886
27838 109 0.000676 0.000085 -0.004835 0.000549 -0.007577 -0.002438
27839 110 -0.000518 -0.000435 -0.003689 0.000412 -0.003814 -0.001655
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27842 113 -0.000325 0.001968 -0.000209 0.003989 -0.011999 -0.001933
27843 114 0.002439 -0.000790 -0.005038 -0.002734 -0.003462 -0.001441
27844 115 0.002085 0.000989 -0.002802 0.003428 -0.009991 -0.003087
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27846 117 -0.005034 -0.001126 -0.008758 -0.005843 -0.005144 -0.004077
27847 118 -0.001231 0.001639 0.014585 0.011726 0.001961 0.003781
27848 119 -0.004091 0.001803 0.028751 0.017408 0.014197 0.009522
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27850 121 -0.002622 0.001293 0.013292 0.009098 0.003500 0.003584
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27852 123 0.007685 -0.001320 -0.014998 -0.010480 -0.000878 -0.002367
27853 124 0.006507 -0.000325 -0.002734 -0.002773 0.004155 0.001142
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27855 126 -0.032171 -0.002294 -0.005449 -0.009642 0.002743 0.004513
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27857 128 0.001454 0.004013 0.013012 0.015071 -0.008338 0.001251
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27859 130 -0.008297 -0.004532 -0.014164 0.005950 0.009096 0.002612
27860 131 0.002657 -0.003950 -0.011610 0.015879 0.008097 0.001447
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27864 135 0.008156 -0.000197 -0.000135 0.003910 0.000056 -0.002482
27865 136 0.003776 0.000291 0.001116 -0.005135 -0.000588 -0.000466
27866 137 -0.003305 0.002017 0.006017 -0.002184 -0.003937 -0.000376
27867 138 0.001569 -0.000022 -0.000718 -0.024991 -0.000249 0.060572
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27870 141 0.000534 -0.000052 -0.000327 -0.012119 -0.000081 0.026481
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27877 148 -0.003093 0.488558 -0.043981 0.001690 0.130622 -0.000014
27878 149 0.004133 -0.000356 0.000392 0.006841 -0.000162 -0.013514
27879 150 0.002765 0.000067 -0.000206 -0.007686 -0.000110 0.020875
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27881 152 0.001616 0.000097 -0.000055 -0.001709 -0.000128 0.004852
27882 153 0.000068 -0.000135 0.000070 0.000534 0.000091 0.004142
27883 154 -0.000214 0.072296 -0.051064 0.001712 -0.105036 -0.000334
27884 155 0.006955 0.000141 -0.000038 -0.009233 -0.000162 0.041529
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27886 157 -0.003495 0.470156 -0.017791 0.000787 0.148770 -0.000029
27887 158 0.007594 -0.000357 0.000116 -0.005515 -0.000410 0.027561
27888 159 0.001552 0.000148 0.000077 0.001635 -0.000087 0.009538
27889 160 0.000875 -0.137867 0.033642 -0.001097 0.023429 0.000161
27890 161 0.004043 0.000244 -0.000182 -0.008314 -0.000216 0.038971
27891 162 0.008659 0.000474 -0.000144 -0.013612 -0.000276 0.066521
27892 163 -0.001855 0.258279 0.120587 -0.003492 0.555540 0.001358
27893 164 0.001869 -0.000117 -0.000174 -0.003560 -0.000526 0.021731
27894 165 -0.002797 -0.000009 0.000255 0.011550 0.000117 -0.031084
27895 166 -0.000268 0.052008 -0.045447 0.001391 -0.126110 -0.000404
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27897 168 -0.002528 0.000043 0.000299 0.013232 0.000101 -0.030975
27898 169 -0.003770 0.590998 0.000348 0.000159 0.395790 0.000870
27899 170 -0.002684 -0.000486 -0.000217 -0.006130 -0.000045 -0.005208
27900 171 0.219000 0.000417 0.005264 0.091434 0.003896 -0.589476
27901 172 -0.002128 -0.000515 -0.003671 -0.005520 -0.003083 -0.005651
27902 173 0.038273 -0.000845 0.011924 0.044340 0.028537 -0.006561
27903 174 -0.097473 -0.001118 -0.002401 0.000721 -0.000663 -0.028093
27904 175 -0.021516 -0.000273 -0.006169 -0.024828 -0.009367 0.001710
27905 176 0.008316 -0.000346 0.007496 0.011301 0.016922 -0.001815
27906 177 0.028206 0.000393 0.000209 -0.017669 -0.000655 0.133825
27907 178 0.000032 -0.000266 0.000784 0.000090 0.003388 0.000052
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27909 180 0.441120 0.004664 0.010282 0.069222 -0.003392 -0.399491
27910 181 -0.000154 -0.000490 0.012974 -0.000682 0.032081 -0.000158
27911 182 -0.020756 -0.000212 -0.001592 -0.023088 0.000303 -0.001476
27912 183 -0.097401 -0.001153 -0.001750 0.000618 0.002984 -0.028187
27913 184 0.021698 0.000119 -0.002986 0.025418 -0.009940 -0.001701
27914 185 0.008608 0.000480 -0.006228 0.012024 -0.017139 -0.001835
27915 186 0.217856 0.003472 0.006609 0.093915 -0.004744 -0.588350
27916 187 0.002570 -0.000480 -0.002863 0.006232 -0.003330 0.005436
27917 188 0.038364 0.001512 -0.006707 0.044899 -0.029257 -0.006595
27918 189 0.050042 0.000318 0.000220 -0.013846 -0.002066 0.114521
27919 190 0.020720 0.001158 -0.001876 0.022934 -0.015217 0.000947
27920 191 0.008102 -0.000253 -0.003864 0.010299 -0.008533 -0.002944
27921 192 0.359652 0.001911 0.003922 0.042339 -0.014345 -0.126154
27922 193 0.011999 0.001143 -0.003582 0.016114 -0.016611 -0.003057
27923 194 -0.012372 -0.000182 -0.006433 -0.004931 -0.011683 -0.005888
27924 195 -0.078251 -0.001138 -0.001734 0.020896 0.001723 -0.189981
27925 196 -0.000003 -0.000028 0.000335 -0.000254 -0.000404 -0.000139
27926 197 0.021764 0.000204 0.001206 0.014833 -0.000273 0.014944
27927 198 0.049507 0.001217 0.002291 -0.012564 -0.000326 0.114887
27928 199 -0.020739 0.000870 -0.004375 -0.023111 -0.014945 -0.001048
27929 200 0.007855 0.000411 0.005135 0.009800 0.008286 -0.002917
27930 201 0.361326 0.004901 0.009497 0.037148 0.010064 -0.127381
27931 202 -0.012254 0.001031 -0.004903 -0.016431 -0.016645 0.002834
27932 203 -0.011804 0.000025 0.005537 -0.004715 0.011950 -0.005909
27933 204 -0.010949 -0.000035 -0.000234 -0.004839 0.000022 0.003525
27934 205 0.000927 -0.004267 -0.013346 0.000355 0.004373 0.000072
27935 206 -0.016312 0.000031 0.000865 0.015090 -0.000138 0.003856
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27942 2 -0.000000 -0.000269 0.000034 0.000183 -0.000094 0.001779
27943 3 0.025496 -0.036084 -0.026150 0.003429 0.002003 0.012143
27944 4 -0.035232 0.020013 -0.025134 0.008484 0.005693 0.046738
27945 5 -0.011528 0.008814 -0.012472 0.009302 0.003016 0.037017
27946 6 -0.043309 0.030529 -0.005647 0.005518 0.007464 0.008003
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27948 8 0.030462 0.008972 0.039316 -0.012008 -0.020138 0.038324
27949 9 -0.041041 0.022150 -0.022406 0.010653 0.008616 0.035231
27950 10 -0.010614 0.012034 -0.006039 0.008041 0.000346 0.035016
27951 11 -0.028897 0.003302 -0.023441 -0.001101 0.007265 -0.009497
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27954 14 -0.014068 -0.017846 -0.065813 -0.060173 -0.022490 0.062237
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27958 18 0.009525 0.012950 0.055935 -0.046062 -0.020686 -0.096930
27959 19 -0.007217 -0.015541 -0.041190 -0.052942 -0.021057 0.021823
27960 20 0.016483 0.001364 0.052955 0.101812 0.042491 -0.076834
27961 21 0.044600 0.017976 0.135401 0.100262 0.035494 -0.166531
27962 22 -0.017845 0.055178 0.117239 0.381042 0.156682 -0.077469
27963 23 -0.146497 -0.029619 -0.337325 -0.652726 -0.249503 0.255420
27964 24 0.001253 0.043890 0.001449 0.024230 -0.013813 0.221656
27965 25 0.195429 -0.006087 0.240079 -0.047426 -0.078876 -0.001210
27966 26 -0.001612 -0.050837 -0.003606 -0.060613 0.033044 -0.389081
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27969 29 -0.019876 0.026745 0.018368 -0.002527 -0.000973 -0.008762
27970 30 -0.048227 0.056177 0.026171 -0.003622 -0.000790 0.001380
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27975 35 0.117260 -0.146141 -0.083963 0.012642 0.004282 0.023791
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28014 74 -0.030117 -0.036872 0.025591 -0.000267 -0.000748 0.013993
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28019 79 0.162626 0.181154 -0.098564 -0.002647 0.012127 -0.019648
28020 80 0.072263 0.080086 -0.041682 -0.000650 0.003925 -0.003271
28021 81 0.068580 0.075700 -0.038573 -0.003492 0.011350 -0.000224
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28023 83 -0.224023 -0.260573 0.156992 0.003925 -0.027133 0.047983
28024 84 0.012914 0.013551 -0.005501 0.002970 -0.007757 0.001147
28025 85 0.022909 0.027040 -0.017076 -0.002574 0.008998 -0.007726
28026 86 0.030845 0.034446 -0.016864 -0.004093 0.010636 0.010281
28027 87 0.053500 0.058345 -0.028327 -0.001784 0.005962 0.003015
28028 88 0.063524 0.071827 -0.039244 -0.001279 0.006620 -0.004506
28029 89 -0.159479 -0.177626 0.094676 0.005711 -0.021548 0.008858
28030 90 0.211734 0.251424 -0.167078 -0.006632 0.038425 -0.070547
28031 91 -0.067590 -0.075359 0.043087 0.002738 -0.010992 0.008709
28032 92 0.044071 0.048815 -0.027832 -0.002823 0.010125 -0.003713
28033 93 0.184924 0.222626 -0.148345 -0.002934 0.025577 -0.069007
28034 94 -0.049215 -0.054813 0.028688 -0.001072 0.001600 0.004691
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28036 96 -0.061024 -0.084894 0.077089 0.002328 -0.020704 0.058942
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28038 98 -0.025599 -0.037859 0.036318 0.000422 -0.008075 0.030448
28039 99 -0.023320 0.025410 0.009449 -0.003432 -0.000497 0.001113
28040 100 -0.002360 0.001883 -0.000366 0.003488 0.002881 0.000229
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28042 102 -0.017437 0.019695 0.008890 0.000285 0.000844 -0.001688
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28045 105 -0.013370 0.013758 0.003363 0.000732 0.000991 0.003745
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28050 110 -0.042468 0.051009 0.027922 -0.010423 -0.003997 -0.004791
28051 111 0.056693 -0.086103 -0.077363 0.019511 0.008269 0.059970
28052 112 0.064312 -0.094334 -0.080798 0.019953 0.008385 0.057859
28053 113 0.023924 -0.039210 -0.036561 0.007496 0.003127 0.030434
28054 114 -0.174573 0.228917 0.150482 -0.026246 -0.009274 -0.069925
28055 115 -0.047500 0.057420 0.030690 0.000428 0.000898 -0.004851
28056 116 -0.048180 0.061325 0.037029 -0.007437 -0.002548 -0.013863
28057 117 -0.065624 0.078464 0.038790 -0.012063 -0.004255 -0.001126
28058 118 0.072646 -0.092217 -0.054868 0.009592 0.003477 0.016275
28059 119 0.214265 -0.270989 -0.161147 0.028764 0.010322 0.050238
28060 120 -0.051010 0.060333 0.028677 -0.006457 -0.002147 0.002595
28061 121 0.060534 -0.074402 -0.040118 0.007073 0.002428 0.005099
28062 122 0.150061 -0.180917 -0.093504 0.023281 0.008048 0.009038
28063 123 -0.011536 0.013516 0.006565 0.007849 0.003292 0.001723
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28065 125 -0.030797 0.037043 0.017490 -0.010700 -0.003855 0.008617
28066 126 -0.002292 0.003745 -0.000219 0.001065 -0.000119 0.003068
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28069 129 0.002378 0.003892 0.000549 0.000677 -0.000624 0.003002
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28085 145 0.026118 -0.000727 0.017103 -0.000494 0.001639 0.000480
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28089 149 0.000350 0.014541 0.000379 0.006736 -0.003734 0.060877
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28094 154 0.038311 -0.000989 0.025565 -0.010691 -0.022537 -0.001182
28095 155 -0.000141 -0.004411 0.000122 0.002598 -0.001282 0.005287
28096 156 -0.000030 0.003486 -0.000163 -0.001144 0.000592 0.006435
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28099 159 0.000011 -0.000597 0.000219 0.003605 -0.001828 0.009155
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28101 161 -0.000307 -0.010908 -0.000063 -0.000175 0.000299 -0.026260
28102 162 -0.000373 -0.012869 0.000117 0.003320 -0.001532 -0.011303
28103 163 -0.266352 0.007768 -0.245368 0.048890 0.084552 0.003261
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28105 165 0.000328 0.010113 0.000355 0.004926 -0.002680 0.032357
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28107 167 -0.000052 -0.000151 -0.000106 -0.001184 0.000675 -0.008880
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28110 170 -0.000207 -0.011024 -0.000653 -0.014041 0.007553 -0.082526
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28112 172 -0.000560 -0.004747 -0.000534 -0.005984 0.002751 -0.037121
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28114 174 -0.003217 0.001387 -0.004824 0.002749 0.000722 0.010300
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28119 179 -0.000360 -0.010174 -0.000738 -0.011035 0.005950 -0.061833
28120 180 -0.002860 -0.047475 -0.001420 -0.026340 0.018231 -0.217241
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28125 185 -0.015025 0.009336 -0.017520 0.015110 -0.000397 0.071451
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28128 188 -0.029860 0.027649 -0.035028 0.040942 -0.004971 0.199474
28129 189 0.001205 0.004375 0.001908 0.000016 -0.000925 0.002926
28130 190 -0.016194 0.011854 -0.018923 0.017617 0.000184 0.074619
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28134 194 -0.007182 0.000674 -0.007695 0.003503 0.000971 0.017002
28135 195 -0.000551 -0.021218 -0.000826 -0.009835 0.005185 -0.070787
28136 196 0.003949 -0.000158 0.005549 -0.001387 -0.002329 0.000024
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28140 200 0.005213 0.004786 0.005796 0.004821 -0.004772 0.032823
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28153 2 -0.000001 0.000003 0.002447 0.000038 -0.000009 0.000012
28154 3 0.000616 -0.000669 0.013643 0.003730 -0.000876 -0.000660
28155 4 0.001565 -0.002743 0.032438 0.005610 -0.001431 -0.007422
28156 5 0.000059 -0.001074 0.019099 -0.010367 0.002717 -0.005180
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28158 7 -0.001980 0.003376 -0.014321 0.000173 -0.000418 0.013572
28159 8 -0.003020 0.004251 -0.048279 -0.001401 0.000545 0.008638
28160 9 0.002708 -0.004846 -0.022446 -0.000430 0.000402 -0.017987
28161 10 0.000584 -0.000550 -0.016961 -0.000533 0.000153 0.001179
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28163 12 -0.001472 0.001872 0.008848 -0.000678 0.000144 0.006579
28164 13 0.002073 -0.005639 0.048248 -0.000165 0.000281 -0.004967
28165 14 0.000840 0.001056 0.024788 0.001969 -0.000348 -0.002336
28166 15 0.000407 0.001658 0.141113 -0.005533 0.001703 -0.027873
28167 16 0.000800 0.005548 0.020439 -0.006125 0.001969 -0.004513
28168 17 0.003189 -0.018986 0.072508 0.012831 -0.003398 -0.002571
28169 18 -0.003286 0.006376 -0.105959 -0.000606 -0.000053 0.014629
28170 19 -0.000786 0.002923 -0.050457 -0.001597 0.000503 0.001599
28171 20 0.000786 -0.005168 -0.039333 -0.000172 -0.000080 0.005861
28172 21 -0.002130 -0.002937 -0.093812 0.003750 -0.001337 0.024047
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28174 23 -0.006295 0.043772 -0.104303 -0.021967 0.006261 -0.030618
28175 24 -0.000067 0.000089 0.403162 0.000446 -0.000276 0.000024
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28178 27 0.000151 -0.000379 0.002191 0.014464 -0.003803 0.013992
28179 28 -0.000463 0.000940 -0.006582 0.049551 -0.013018 0.013294
28180 29 -0.000090 0.000065 0.000088 -0.124323 0.031818 0.006771
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28182 31 -0.000172 0.000273 -0.004905 0.019217 -0.004858 -0.003448
28183 32 0.000067 -0.000082 -0.000536 -0.049322 0.012461 -0.004910
28184 33 0.000040 -0.000140 -0.004690 -0.040652 0.010279 0.015040
28185 34 -0.000110 0.000202 -0.001762 0.098264 -0.025478 0.004817
28186 35 0.000239 -0.000125 0.000373 0.092023 -0.023403 -0.006107
28187 36 -0.000078 0.000177 -0.003247 0.025853 -0.006695 0.013233
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28189 38 -0.000203 0.000500 -0.002958 0.002582 -0.000735 0.010044
28190 39 -0.000134 0.000600 0.013485 -0.000887 -0.003233 0.001052
28191 40 0.001128 -0.002763 -0.032163 0.001416 0.005820 -0.007113
28192 41 -0.001462 0.001149 0.019816 0.002676 0.010414 0.005171
28193 42 -0.001916 0.002870 0.014262 -0.000178 -0.000609 0.008821
28194 43 -0.002278 0.003305 0.014365 -0.000215 0.000400 0.013561
28195 44 0.003223 -0.004353 -0.048263 0.000153 0.001465 -0.008619
28196 45 -0.002984 0.004782 -0.022637 -0.000128 0.000491 0.017884
28197 46 0.000863 -0.000615 0.016700 0.000073 -0.000151 0.001406
28198 47 -0.001874 0.002068 -0.004365 -0.000875 -0.003232 0.003723
28199 48 0.001973 -0.001826 0.008900 0.000241 0.000729 -0.006438
28200 49 0.001804 -0.005700 -0.048100 -0.000088 -0.000770 -0.005394
28201 50 -0.001438 -0.001311 0.024436 -0.000512 -0.001583 0.002715
28202 51 -0.000875 -0.001686 0.141145 0.001288 0.004629 0.026925
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28204 53 0.000724 0.020275 0.072758 -0.003085 -0.012874 0.001936
28205 54 0.002975 -0.006481 -0.105848 0.000076 0.000128 -0.014706
28206 55 0.000632 0.003200 0.050478 -0.000344 -0.001812 0.001269
28207 56 0.001590 0.005509 -0.039216 0.000076 0.000020 -0.006084
28208 57 0.004329 0.003437 -0.093345 -0.000905 -0.004338 -0.024420
28209 58 0.003662 -0.030602 0.071510 0.002391 0.009047 -0.015962
28210 59 -0.003977 -0.046719 -0.106328 0.005069 0.022419 0.032249
28211 60 -0.000330 0.000448 0.002441 -0.003357 -0.012957 -0.013071
28212 61 -0.000672 0.001010 0.006567 0.012512 0.049683 0.012465
28213 62 0.000242 -0.000071 -0.000158 0.032272 0.125094 -0.005776
28214 63 -0.000370 0.000592 0.005959 -0.002395 -0.009704 0.027692
28215 64 -0.000298 0.000329 0.004971 0.005395 0.020591 -0.003031
28216 65 0.000052 0.000068 -0.000691 0.012808 0.049004 0.004790
28217 66 0.000068 0.000155 -0.004711 0.010698 0.041320 -0.013815
28218 67 -0.000041 0.000205 0.001578 0.024712 0.096894 0.004701
28219 68 -0.000380 0.000149 0.000582 -0.023959 -0.092147 0.005259
28220 69 -0.000109 -0.000166 -0.003030 -0.006523 -0.025226 -0.012455
28221 70 0.000298 -0.000661 -0.003717 -0.035311 -0.137773 -0.004782
28222 71 0.000436 -0.000556 -0.003079 -0.000536 -0.002292 -0.009300
28223 72 -0.000143 0.000636 0.007823 0.016600 0.064161 0.022115
28224 73 0.000215 -0.001917 -0.020900 -0.080596 -0.313100 -0.057794
28225 74 -0.000622 -0.000978 -0.010580 -0.085459 -0.332839 -0.022847
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28227 76 0.001500 -0.000832 -0.002471 0.073672 0.286867 -0.022197
28228 77 0.000678 -0.000467 -0.001114 0.025973 0.100861 -0.007299
28229 78 -0.000004 0.000657 0.006573 0.027053 0.105192 0.010962
28230 79 0.000053 0.001023 0.014946 -0.020893 -0.082670 0.053729
28231 80 -0.000293 0.000445 0.007024 -0.055574 -0.217680 0.036772
28232 81 -0.000287 0.000017 0.009427 -0.024457 -0.095430 0.019369
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28234 83 -0.000773 0.001341 0.007816 0.061855 0.246544 0.034359
28235 84 -0.000197 0.000686 0.002860 0.011876 0.047055 0.010018
28236 85 0.000299 -0.000768 -0.006640 -0.001254 -0.006625 -0.025241
28237 86 -0.000817 -0.000055 0.019447 -0.117384 -0.457381 0.051473
28238 87 -0.000338 0.000297 0.010909 -0.013501 -0.052082 0.025931
28239 88 -0.000163 -0.000012 0.005926 -0.025520 -0.100211 0.011294
28240 89 0.000229 -0.000517 -0.023386 -0.057478 -0.226788 -0.065087
28241 90 0.001440 -0.002435 -0.028414 -0.046277 -0.176238 -0.024603
28242 91 0.000023 0.000350 0.002037 0.030044 0.113962 -0.011260
28243 92 -0.000174 -0.000578 -0.002558 -0.039542 -0.150024 0.008785
28244 93 0.001095 -0.001101 -0.021946 0.052733 0.202126 -0.020977
28245 94 0.000357 -0.000992 -0.004272 -0.045188 -0.171437 -0.020876
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28249 98 -0.000746 0.001088 0.016532 -0.016434 -0.063525 0.034329
28250 99 0.000463 -0.000667 0.008142 -0.064896 0.016750 -0.023465
28251 100 0.001039 -0.001944 0.021975 -0.314681 0.081275 -0.060709
28252 101 -0.000243 0.000985 -0.011359 0.335087 -0.086570 0.023018
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28254 103 -0.000652 0.001075 -0.015426 -0.079437 0.020469 0.057905
28255 104 0.000304 -0.000448 0.006983 0.215408 -0.055664 -0.040241
28256 105 0.000500 -0.000832 0.009127 -0.035230 0.009089 -0.028845
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28262 111 0.001193 -0.002430 0.032091 0.009822 -0.002260 -0.075948
28263 112 0.001105 -0.002301 0.030325 -0.013858 0.003561 -0.063399
28264 113 0.000479 -0.001017 0.015864 0.061904 -0.015356 -0.037293
28265 114 -0.000478 0.000992 -0.021073 -0.201553 0.050800 0.023517
28266 115 0.000522 -0.000939 0.004534 -0.170788 0.043129 -0.021262
28267 116 -0.000070 0.000189 -0.002864 -0.020564 0.005210 0.000013
28268 117 -0.000011 -0.000048 0.009289 0.094752 -0.024255 -0.021145
28269 118 0.000333 -0.000526 0.002533 -0.134407 0.035297 -0.013707
28270 119 0.000945 -0.001279 0.008240 -0.251849 0.066488 -0.036739
28271 120 0.000135 -0.000332 0.010872 0.050764 -0.012714 -0.028141
28272 121 0.000059 0.000017 -0.005799 -0.099806 0.025822 0.012456
28273 122 -0.000222 0.000599 -0.024007 0.232748 -0.061229 0.069498
28274 123 0.000251 -0.000685 0.002930 -0.048003 0.012656 -0.010622
28275 124 0.000317 -0.000775 0.006709 -0.007325 0.002548 -0.027242
28276 125 0.000060 -0.000011 0.018740 0.454402 -0.116611 -0.056948
28277 126 0.000167 -0.000092 -0.006289 0.000034 0.000657 -0.000328
28278 127 -0.001106 0.000337 0.002572 0.000019 0.000053 0.000758
28279 128 0.000978 -0.000316 0.000823 0.000000 -0.000124 -0.000591
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28281 130 -0.001112 0.000327 -0.002616 -0.000118 0.000029 0.000757
28282 131 -0.000926 0.000316 0.000821 0.000016 -0.000061 0.000563
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28285 134 -0.000539 0.000091 -0.001129 -0.000092 -0.000003 0.000177
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28287 136 -0.000523 -0.000002 0.001529 0.000009 -0.000101 -0.000071
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28292 141 -0.000003 -0.000027 -0.113485 -0.000126 0.000067 0.000034
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28295 144 -0.000009 -0.000047 -0.043126 -0.000062 0.000065 0.000043
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28299 148 -0.037952 -0.494793 0.000936 0.004746 0.003552 -0.526733
28300 149 0.000049 0.000370 0.072152 0.000102 -0.000074 0.000591
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28306 155 0.000058 -0.000038 -0.115611 -0.000240 0.000337 -0.000226
28307 156 0.000026 -0.000173 0.000635 -0.000055 0.000105 0.000014
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28309 158 0.000051 -0.000656 -0.121160 -0.000370 0.000548 0.000311
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28399 37 -0.016811 -0.009380 0.000271 0.014541 0.009412 0.000024
28400 38 0.046686 0.026849 -0.003139 0.049363 0.033123 0.000109
28401 39 0.010400 -0.019032 -0.006560 -0.000500 -0.000205 -0.001382
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28404 42 -0.006663 0.006418 -0.006394 -0.000692 0.000729 -0.000541
28405 43 -0.001101 -0.004251 -0.010671 -0.000952 0.000374 -0.002426
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28409 47 -0.002215 0.000982 0.001081 0.000769 -0.000546 0.000132
28410 48 0.005855 -0.006105 0.000793 -0.000638 0.000330 0.000482
28411 49 -0.011369 0.022895 0.013482 0.002883 -0.002290 0.000879
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28413 51 -0.029167 0.042572 -0.026993 -0.013187 0.016338 -0.005331
28414 52 -0.015741 0.029315 0.010674 -0.006699 0.012168 0.003391
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28416 54 -0.003058 0.011453 0.023708 0.004492 -0.004387 0.002253
28417 55 -0.002386 0.004592 -0.006739 -0.000014 -0.000426 0.000797
28418 56 0.000359 0.000185 0.007607 0.000983 -0.000661 0.002781
28419 57 0.000480 0.009571 0.024382 0.004524 -0.004581 0.009034
28420 58 0.021579 -0.021127 -0.007575 0.002262 -0.006222 -0.003960
28421 59 -0.011571 0.005461 0.008619 0.002177 -0.001816 -0.028241
28422 60 0.036756 -0.058810 -0.002619 -0.002030 0.003345 0.000018
28423 61 -0.035816 0.057606 0.003458 0.003959 -0.006830 0.000340
28424 62 0.019060 -0.030526 -0.001742 0.012028 -0.018230 -0.000302
28425 63 -0.080089 0.128486 0.006653 -0.002816 0.004685 0.000322
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28427 65 -0.012965 0.020811 0.001330 0.037450 -0.056393 -0.000251
28428 66 0.039505 -0.063422 -0.002529 0.026886 -0.040457 -0.000219
28429 67 -0.012274 0.019885 0.001050 -0.029940 0.044267 0.000298
28430 68 -0.017726 0.028606 0.001782 -0.011489 0.017014 0.000296
28431 69 0.034571 -0.055244 -0.002496 -0.022905 0.034938 0.000223
28432 70 0.011007 -0.017615 -0.000701 0.010573 -0.015383 -0.000011
28433 71 0.028614 -0.046275 -0.003256 -0.032689 0.049599 -0.000071
28434 72 -0.060412 0.096387 0.004464 0.047040 -0.071469 -0.000494
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28437 75 -0.076267 0.121988 0.006246 0.073880 -0.112006 -0.000509
28438 76 0.078189 -0.127152 -0.011168 -0.166193 0.250267 -0.000200
28439 77 0.027055 -0.044241 -0.004248 -0.056776 0.085578 -0.000233
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28441 79 -0.154621 0.247419 0.012523 0.145670 -0.220322 -0.000769
28442 80 -0.112037 0.179936 0.010895 0.158893 -0.239373 -0.000498
28443 81 -0.053558 0.085526 0.002849 -0.033732 0.051450 0.000198
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28445 83 -0.098191 0.158696 0.008486 -0.175891 0.260743 0.002044
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28450 88 -0.031902 0.050875 0.001755 0.006917 -0.009571 -0.000087
28451 89 0.178537 -0.286794 -0.011327 0.208726 -0.311955 -0.001654
28452 90 0.066469 -0.106197 -0.006382 -0.150873 0.223867 0.001739
28453 91 0.033264 -0.053587 -0.001609 0.099416 -0.148291 -0.000965
28454 92 -0.027072 0.043640 0.000845 -0.142679 0.213532 0.001263
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28456 94 0.057778 -0.091833 -0.005962 -0.163688 0.244660 0.001269
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28464 102 -0.043875 -0.024613 0.001373 0.003207 0.001816 0.000116
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28510 148 0.045402 0.154719 0.001149 -0.003012 0.000949 -0.344758
28511 149 0.002413 -0.000792 -0.007454 -0.000130 -0.000768 0.000692
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28520 158 -0.002206 0.000496 0.003122 0.000069 0.000468 -0.001085
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28523 161 -0.003780 0.000948 0.010684 0.000228 0.001241 -0.000180
28524 162 -0.004560 0.001202 0.008683 0.000205 0.001150 -0.000538
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28526 164 -0.002968 0.000705 0.009482 0.000206 0.001094 0.000393
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28549 187 0.000499 -0.000785 0.001375 0.000080 -0.000237 0.000717
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28554 192 0.042523 -0.012031 0.539317 0.001182 0.003766 0.020597
28555 193 0.002736 0.001261 0.010562 -0.000067 -0.000205 0.000677
28556 194 0.001073 -0.002088 0.011049 0.000511 -0.000072 0.001743
28557 195 0.000023 -0.000012 0.045299 0.000203 0.000973 -0.000049
28558 196 -0.000485 -0.001825 0.000006 0.000181 -0.000056 0.000237
28559 197 -0.001729 0.000416 -0.008877 0.000007 0.000062 -0.000079
28560 198 -0.006587 0.001228 -0.088765 -0.000182 -0.000798 0.003734
28561 199 -0.000346 0.002596 0.000175 -0.000181 0.000265 -0.000343
28562 200 0.000385 0.000402 0.002398 -0.000089 0.000160 -0.000785
28563 201 0.043448 -0.009603 0.544951 0.001005 0.004147 -0.020769
28564 202 -0.001810 0.002236 -0.010993 -0.000025 0.000192 0.000245
28565 203 0.002104 0.001321 0.013193 -0.000377 0.000255 -0.001630
28566 204 0.000017 -0.000017 -0.000607 -0.000050 -0.000058 -0.000002
28567 205 0.000749 0.003689 0.000008 0.002717 -0.000561 -0.000148
28568 206 0.000773 -0.000185 -0.002193 -0.000786 -0.003491 0.000013
28569 207 0.000029 -0.000014 -0.000980 0.000045 0.000217 -0.000001
28570 208 0.000188 0.000622 -0.000013 0.000159 -0.000082 0.000052
28571 209 0.000471 -0.000114 0.000574 -0.000019 -0.000354 -0.000004
28572 102 103 104 105 106 107
28573 0 -0.000005 -0.000548 -0.000106 -0.000024 -0.002200 0.000556
28574 1 0.000854 -0.000203 0.006244 0.001032 -0.000026 0.000054
28575 2 -0.000037 -0.000062 0.000094 0.000042 0.004684 -0.000834
28576 3 -0.001305 0.004569 0.098091 0.015280 0.104467 -0.018091
28577 4 0.000342 -0.001072 -0.049764 -0.011066 -0.059217 0.019234
28578 5 0.000455 0.000675 -0.005222 -0.002721 -0.009768 0.007285
28579 6 -0.000447 0.001473 -0.005597 -0.004756 -0.010837 0.013344
28580 7 0.001558 -0.003736 -0.045786 -0.002939 -0.042559 -0.000666
28581 8 0.001094 -0.002264 -0.023613 -0.001743 -0.037675 0.000018
28582 9 -0.002312 0.006023 0.076468 0.006627 0.094385 0.001828
28583 10 0.000186 -0.005973 -0.149681 -0.025561 -0.154073 0.028821
28584 11 -0.000428 -0.001987 -0.071535 -0.013763 -0.063631 0.016128
28585 12 0.000320 0.000886 0.050966 0.010798 0.049145 -0.016788
28586 13 -0.001346 0.007992 0.175663 0.028214 0.181728 -0.032021
28587 14 -0.001008 0.004481 0.109797 0.018020 0.112355 -0.021581
28588 15 -0.001003 0.010359 0.172251 0.014567 0.131587 0.014349
28589 16 -0.001297 0.007102 0.172267 0.028475 0.178047 -0.036034
28590 17 -0.001191 0.006553 0.130399 0.020497 0.135630 -0.018979
28591 18 0.001870 -0.009004 -0.153359 -0.017815 -0.143420 0.005400
28592 19 0.000222 -0.000757 -0.004715 0.001576 0.004667 -0.010207
28593 20 0.000138 -0.002432 -0.036774 -0.002656 -0.026373 -0.004177
28594 21 0.001837 -0.008741 -0.124054 -0.009106 -0.110838 -0.005287
28595 22 -0.001367 -0.007342 -0.269681 -0.051694 -0.258059 0.065694
28596 23 0.000928 -0.004632 -0.157652 -0.036368 -0.161905 0.031748
28597 24 -0.000136 -0.005405 -0.001459 -0.000676 -0.132774 0.008208
28598 25 -0.001834 -0.002652 0.116621 0.016854 -0.003103 0.001957
28599 26 0.000309 0.003905 0.000352 0.000153 0.046671 -0.030469
28600 27 0.000408 -0.001079 -0.028703 -0.005122 -0.031745 0.007778
28601 28 -0.000098 0.000224 0.001272 -0.000369 -0.000960 0.001455
28602 29 0.000170 0.000021 -0.003974 -0.001228 -0.007511 0.003170
28603 30 0.000050 -0.000332 -0.004705 -0.000387 -0.005348 0.000200
28604 31 -0.000473 0.001288 0.038973 0.007456 0.046496 -0.012123
28605 32 -0.000189 0.000755 0.018441 0.003091 0.019477 -0.004193
28606 33 0.000059 -0.000543 -0.021332 -0.003947 -0.022130 0.004692
28607 34 -0.000034 0.000315 0.005765 0.000441 0.002576 0.001912
28608 35 -0.000119 -0.000218 -0.003366 -0.000132 -0.000126 -0.001815
28609 36 0.000337 -0.000987 -0.028659 -0.005102 -0.030061 0.007002
28610 37 0.000033 0.000108 0.002651 0.000423 0.002350 0.000259
28611 38 -0.000014 -0.000044 -0.002367 -0.000800 -0.004057 0.002478
28612 39 -0.000147 0.010304 -0.094617 -0.013752 0.107930 -0.019069
28613 40 -0.000240 0.003853 -0.047291 -0.009995 0.060389 -0.020052
28614 41 0.000940 -0.000367 0.004709 0.002472 -0.009857 0.006043
28615 42 0.001304 0.000727 0.004887 0.004367 -0.010605 0.012563
28616 43 0.001843 0.005865 -0.044631 -0.002525 0.044774 -0.000498
28617 44 -0.001383 -0.003341 0.022880 0.001358 -0.038841 0.000168
28618 45 0.002458 0.009662 -0.073493 -0.005605 0.096818 -0.000766
28619 46 -0.001627 0.014407 -0.143581 -0.023111 0.158551 -0.031161
28620 47 0.001337 -0.006055 0.068704 0.012612 -0.065802 0.017362
28621 48 -0.001520 0.004106 -0.049141 -0.009975 0.050939 -0.017406
28622 49 0.000385 -0.017739 0.168529 0.025388 -0.187001 0.034867
28623 50 -0.000130 0.010579 -0.105222 -0.016206 0.115591 -0.022898
28624 51 0.000572 0.019197 -0.170028 -0.013941 0.141057 0.006726
28625 52 0.000296 -0.016513 0.164425 0.025390 -0.182217 0.037996
28626 53 -0.000394 0.014064 -0.126174 -0.018835 0.141016 -0.021949
28627 54 -0.000886 -0.017287 0.149133 0.016184 -0.149537 0.009441
28628 55 -0.000283 0.001313 -0.005822 0.001172 -0.003715 0.009317
28629 56 -0.001257 -0.003565 0.035266 0.002289 -0.027157 -0.002735
28630 57 -0.002205 -0.014757 0.120513 0.007987 -0.115518 -0.001375
28631 58 -0.004863 0.021995 -0.249345 -0.044799 0.254279 -0.067336
28632 59 0.003805 -0.015442 0.156008 0.034733 -0.171352 0.034739
28633 60 0.000005 -0.002734 0.027265 0.004580 -0.032320 0.008050
28634 61 0.000130 -0.000405 0.001313 -0.000371 0.000711 -0.001693
28635 62 0.000206 -0.000456 0.003735 0.001089 -0.007573 0.002711
28636 63 -0.000125 -0.000619 0.005104 0.000421 -0.006051 0.000505
28637 64 0.000063 -0.003625 0.037730 0.006802 -0.048137 0.012771
28638 65 0.000108 0.001659 -0.017785 -0.002801 0.019794 -0.004743
28639 66 0.000116 -0.001747 0.020254 0.003567 -0.022912 0.005334
28640 67 0.000111 -0.000647 0.005595 0.000380 -0.002498 -0.001787
28641 68 -0.000122 -0.000192 0.003210 0.000113 -0.000120 -0.001308
28642 69 0.000375 -0.002825 0.027603 0.004612 -0.030522 0.006654
28643 70 -0.000144 -0.000111 0.002364 0.000386 -0.002309 0.000126
28644 71 -0.000150 -0.000120 0.002548 0.000797 -0.004007 0.002866
28645 72 -0.000452 0.003575 -0.035406 -0.005943 0.038497 -0.008512
28646 73 0.001240 -0.010519 0.105022 0.017503 -0.114458 0.024095
28647 74 0.001059 -0.005571 0.053779 0.008689 -0.058000 0.009478
28648 75 -0.000566 0.004209 -0.041890 -0.007181 0.045908 -0.011001
28649 76 -0.000464 0.000248 0.000823 0.001473 -0.006487 0.009951
28650 77 -0.000336 0.000990 -0.007993 -0.000682 0.006160 0.002445
28651 78 -0.000305 0.001661 -0.016400 -0.002658 0.016855 -0.002456
28652 79 -0.001372 0.008875 -0.085630 -0.014653 0.094128 -0.022388
28653 80 -0.000639 0.005016 -0.048185 -0.008426 0.053580 -0.015085
28654 81 -0.000128 0.002472 -0.030774 -0.005047 0.031108 -0.005387
28655 82 0.000013 0.000745 -0.005831 0.000545 -0.002960 0.005831
28656 83 0.000017 -0.002000 0.016650 -0.000797 0.004597 -0.013604
28657 84 0.000010 0.000087 -0.002628 -0.001228 0.007020 -0.003913
28658 85 0.000191 -0.001754 0.021541 0.004984 -0.030784 0.010581
28659 86 -0.000691 0.009100 -0.102503 -0.016844 0.107753 -0.019654
28660 87 -0.000109 0.002169 -0.027223 -0.004882 0.029353 -0.006461
28661 88 -0.000090 0.002154 -0.025439 -0.003845 0.023037 -0.002760
28662 89 -0.000001 -0.003479 0.047968 0.010226 -0.063274 0.020879
28663 90 -0.000121 0.009699 -0.100858 -0.019021 0.136503 -0.037396
28664 91 0.000219 -0.001251 0.012082 0.003099 -0.021431 0.007611
28665 92 -0.000172 -0.000442 0.005858 -0.000288 0.001871 -0.003642
28666 93 0.000770 0.010490 -0.110576 -0.017848 0.128259 -0.030769
28667 94 -0.000415 -0.001194 0.011380 0.000677 -0.003826 0.000424
28668 95 0.000056 0.002404 -0.025737 -0.004413 0.031638 -0.007801
28669 96 -0.000377 -0.009604 0.096603 0.015951 -0.121070 0.029610
28670 97 0.000271 0.007907 -0.079988 -0.013561 0.102287 -0.025928
28671 98 -0.000443 -0.004778 0.047043 0.007287 -0.056307 0.013818
28672 99 -0.000450 0.001298 0.036678 0.006554 0.038035 -0.008948
28673 100 -0.001196 0.003831 0.109352 0.019371 0.113042 -0.024942
28674 101 0.000339 -0.002078 -0.056390 -0.009669 -0.056834 0.010073
28675 102 -0.000249 0.000579 0.017055 0.002921 0.016509 -0.002877
28676 103 0.001177 -0.003063 -0.088162 -0.016094 -0.092865 0.023988
28677 104 -0.000645 0.001811 0.049518 0.009280 0.053542 -0.015755
28678 105 -0.000559 0.001464 0.043072 0.007881 0.045217 -0.011527
28679 106 0.000213 -0.000056 -0.000271 0.001407 0.006950 -0.008734
28680 107 -0.000213 0.000356 0.008838 0.000877 0.005899 0.001728
28681 108 -0.001647 0.003213 0.104276 0.020874 0.131265 -0.036285
28682 109 -0.000392 0.000258 0.013750 0.003599 0.021424 -0.008200
28683 110 -0.000386 -0.000374 -0.003707 0.000691 0.003114 -0.004964
28684 111 0.001323 -0.003843 -0.098977 -0.017439 -0.116092 0.027222
28685 112 0.001156 -0.003081 -0.081957 -0.014845 -0.098014 0.024142
28686 113 0.000743 -0.002197 -0.049778 -0.008237 -0.055281 0.012209
28687 114 -0.001389 0.004471 0.114027 0.019582 0.125048 -0.027431
28688 115 -0.000062 0.000985 0.012336 0.000881 0.005770 0.000364
28689 116 -0.000314 0.000929 0.026747 0.004863 0.030684 -0.007163
28690 117 0.000031 0.000879 0.032478 0.005617 0.030025 -0.004075
28691 118 -0.000031 -0.000587 -0.005871 0.000574 0.002762 -0.006032
28692 119 -0.000126 -0.001490 -0.016880 0.000798 0.004046 -0.014435
28693 120 -0.000040 0.000676 0.028836 0.005409 0.028244 -0.005268
28694 121 0.000012 -0.000806 -0.026658 -0.004260 -0.022283 0.001861
28695 122 -0.000006 -0.000835 -0.051228 -0.011287 -0.060558 0.018333
28696 123 -0.000042 -0.000080 0.003060 0.001365 0.006698 -0.003783
28697 124 -0.000147 0.000336 0.023276 0.005547 0.029812 -0.009952
28698 125 -0.000515 0.003146 0.107545 0.018727 0.104522 -0.017051
28699 126 -0.001407 0.001581 0.001969 0.000244 0.004861 -0.001655
28700 127 0.001003 -0.000936 -0.001670 -0.000126 -0.000641 0.000763
28701 128 0.000177 -0.000151 0.000819 0.000034 -0.002143 0.001244
28702 129 0.001396 0.001594 -0.001502 -0.000145 0.004986 -0.001750
28703 130 0.001016 0.000977 -0.001461 -0.000093 0.000717 -0.000803
28704 131 -0.000231 -0.000114 -0.001070 -0.000093 -0.002342 0.001226
28705 132 0.000729 -0.000307 -0.000220 -0.000029 -0.000694 0.000822
28706 133 0.000105 0.000177 0.001897 0.000288 0.002176 -0.000962
28707 134 0.000400 -0.000134 0.000986 0.000216 0.002370 -0.000954
28708 135 -0.000698 -0.000268 0.000082 0.000006 -0.000741 0.000866
28709 136 0.000167 -0.000281 0.001844 0.000250 -0.002252 0.001036
28710 137 -0.000451 -0.000056 -0.000916 -0.000173 0.002385 -0.000976
28711 138 0.000172 0.001840 0.000791 0.000368 0.084276 -0.010382
28712 139 0.004891 0.006156 -0.312731 0.662442 -0.008745 0.001145
28713 140 0.000079 -0.000870 -0.000100 -0.000765 -0.042737 0.000699
28714 141 0.000047 0.001285 0.000529 0.000347 0.060242 -0.006744
28715 142 -0.000289 -0.000978 0.048372 -0.103105 0.001223 -0.000158
28716 143 -0.000023 -0.001273 -0.000474 -0.000346 -0.055954 0.006059
28717 144 0.000009 0.000342 -0.000077 0.000068 -0.019354 -0.011405
28718 145 -0.001764 0.000260 -0.015633 0.062651 -0.000772 0.000283
28719 146 -0.000045 -0.000539 -0.000509 0.000071 -0.063816 -0.032225
28720 147 0.000023 0.003402 0.000694 -0.000594 -0.014175 -0.011920
28721 148 0.009327 -0.002500 0.128554 -0.422508 0.005730 -0.001543
28722 149 -0.000051 -0.001333 -0.000852 0.000510 -0.071712 -0.032895
28723 150 -0.000046 -0.002205 -0.000846 -0.000491 -0.085869 0.004483
28724 151 0.000206 0.000579 -0.024317 -0.001872 0.000634 -0.000265
28725 152 0.000074 -0.000657 -0.000206 -0.000142 -0.015857 -0.002211
28726 153 0.000049 -0.000148 -0.000295 0.000026 -0.034677 -0.026720
28727 154 0.004930 -0.000297 0.005892 0.013534 -0.001467 0.000101
28728 155 -0.000093 0.000680 0.000531 -0.000170 0.043796 0.028870
28729 156 0.000084 0.000437 -0.000095 0.000058 -0.026584 -0.029408
28730 157 -0.027989 0.000429 0.020220 -0.171726 0.010420 -0.000563
28731 158 -0.000024 0.001366 0.000750 0.000098 0.058627 0.027738
28732 159 -0.000013 0.000836 0.000256 0.000155 0.020431 -0.000314
28733 160 -0.004341 -0.000317 0.018807 -0.041100 0.001643 0.000087
28734 161 0.000028 0.001777 0.000567 0.000543 0.065948 -0.003718
28735 162 -0.000129 0.002798 0.000773 -0.000003 0.030231 0.003590
28736 163 0.024045 0.002462 -0.142558 0.307166 -0.009782 0.000034
28737 164 0.000041 0.001240 0.000558 0.000369 0.068525 -0.002907
28738 165 -0.000064 -0.000418 0.000291 -0.000094 0.051726 0.037738
28739 166 0.002395 0.000744 -0.039303 0.071985 -0.001191 0.000047
28740 167 0.000056 -0.000283 0.000068 -0.000038 0.014382 0.005817
28741 168 -0.000088 -0.000305 0.000306 -0.000092 0.052430 0.041042
28742 169 -0.014490 -0.004820 0.244690 -0.464348 0.008110 -0.000311
28743 170 0.000172 -0.000416 0.000089 0.000242 0.038342 -0.003472
28744 171 0.447730 0.481617 0.040710 -0.007577 -0.094029 0.023006
28745 172 0.010489 0.003285 0.005268 0.000869 -0.003258 -0.021155
28746 173 0.021327 0.006123 0.033455 0.005687 -0.013582 -0.017414
28747 174 -0.087402 -0.075831 -0.006976 0.001490 0.015089 -0.003044
28748 175 -0.001475 -0.003090 -0.007022 -0.001123 0.001095 -0.027265
28749 176 0.006926 0.001912 0.010908 0.001824 -0.003832 0.007185
28750 177 0.003091 0.087260 0.006853 0.000144 -0.010608 0.003796
28751 178 -0.000432 -0.000100 0.008002 0.001406 -0.000273 -0.000061
28752 179 0.000008 0.002848 0.001629 0.000084 -0.035709 -0.378805
28753 180 -0.018458 -0.548802 -0.043358 -0.001006 0.073187 -0.019082
28754 181 0.012397 -0.001425 0.046424 0.007762 -0.000872 -0.000459
28755 182 -0.000041 0.001632 0.001592 0.000091 -0.036830 -0.392817
28756 183 0.083406 -0.079394 -0.005525 -0.001787 0.017836 -0.004022
28757 184 -0.001216 0.003287 -0.006864 -0.001173 -0.000797 0.027303
28758 185 -0.006868 0.002556 -0.010468 -0.001834 -0.003545 0.007335
28759 186 -0.423130 0.499662 0.038460 0.009676 -0.107900 0.028115
28760 187 0.010358 -0.003294 0.004013 0.000752 0.003158 0.020769
28761 188 -0.021362 0.007396 -0.031332 -0.005578 -0.012430 -0.016503
28762 189 -0.097851 0.039651 0.001014 0.001427 -0.023957 0.005571
28763 190 -0.002671 0.000917 -0.009086 -0.001779 -0.037521 -0.344297
28764 191 0.006297 -0.002620 0.004918 0.001309 0.018409 0.188178
28765 192 0.537118 -0.320123 -0.018492 -0.008361 0.146912 -0.033624
28766 193 0.005639 -0.004208 0.002138 -0.000155 -0.047892 -0.389877
28767 194 0.012147 -0.006666 0.024630 0.004446 0.001288 0.132152
28768 195 0.000389 0.005603 0.000591 0.000157 0.029426 -0.005969
28769 196 -0.000845 -0.000171 0.010050 0.002085 -0.000225 -0.000048
28770 197 0.000155 -0.001974 -0.000489 0.000008 0.009073 0.034063
28771 198 0.098389 0.035221 0.005259 -0.001324 -0.020489 0.004138
28772 199 -0.001903 -0.000464 -0.012072 -0.001935 0.037993 0.344230
28773 200 -0.006213 -0.002152 -0.006754 -0.001408 0.018503 0.188496
28774 201 -0.542235 -0.295143 -0.033384 0.006857 0.126600 -0.026486
28775 202 0.007431 0.004270 -0.000493 -0.000326 0.047903 0.388532
28776 203 -0.014488 -0.006370 -0.026567 -0.004472 0.002737 0.134943
28777 204 0.000014 0.000182 0.000008 -0.000007 -0.000087 0.001055
28778 205 -0.002094 0.000252 -0.007757 -0.001114 -0.000048 -0.000017
28779 206 0.000021 0.000862 -0.000022 -0.000039 -0.005723 -0.000471
28780 207 -0.000022 0.000369 0.000079 0.000042 0.002671 -0.001405
28781 208 0.000526 -0.000037 0.001040 0.000145 0.000046 0.000027
28782 209 -0.000021 -0.000272 -0.000031 0.000002 0.000681 0.000329
28783 108 109 110 111 112 113
28784 0 -0.000165 0.004219 0.000165 -0.000299 -0.000764 0.000439
28785 1 -0.000017 0.000147 -0.001808 -0.001550 0.000727 -0.000062
28786 2 -0.001166 0.002837 0.000058 -0.000592 -0.001672 0.000502
28787 3 -0.018362 0.008895 -0.007627 -0.038839 -0.017133 0.010138
28788 4 0.019563 -0.081591 0.071227 0.013681 0.003252 -0.009424
28789 5 0.006483 -0.040371 0.033280 -0.008023 -0.004853 -0.000650
28790 6 0.012368 -0.093273 0.084962 0.033330 0.009073 -0.013343
28791 7 -0.000295 0.067647 -0.054489 -0.009750 -0.001980 0.001510
28792 8 0.001652 0.030997 -0.009060 0.000922 0.000071 0.002291
28793 9 -0.003341 -0.126865 0.102100 0.025785 0.002373 -0.014750
28794 10 0.031372 -0.056509 0.042758 0.061726 0.025395 -0.015156
28795 11 0.017666 -0.063314 0.049542 0.045377 0.015649 -0.013611
28796 12 -0.014986 0.077894 -0.064271 -0.000067 0.003391 0.005138
28797 13 -0.036678 0.054140 -0.050530 -0.013129 -0.004112 0.008803
28798 14 -0.023985 0.046738 -0.041183 -0.006356 -0.001278 0.005650
28799 15 0.016692 -0.320765 0.325209 0.202401 0.063034 -0.074830
28800 16 -0.041188 0.097791 -0.089378 -0.029219 -0.008849 0.017476
28801 17 -0.021226 -0.008825 0.006069 0.013746 0.004917 -0.005888
28802 18 0.008901 0.131521 -0.129347 -0.028477 -0.000951 0.015613
28803 19 -0.009212 0.064595 -0.066561 -0.028279 -0.006335 0.012135
28804 20 -0.002495 0.060896 -0.064338 -0.021530 -0.003616 0.009517
28805 21 -0.004631 0.191758 -0.180230 -0.044238 -0.005896 0.022383
28806 22 0.071694 -0.299366 0.212961 0.065956 0.028249 -0.031923
28807 23 0.044294 -0.104743 0.073518 0.026781 0.013963 -0.008334
28808 24 0.034985 0.109673 0.003113 -0.001487 -0.003813 0.007293
28809 25 0.000570 -0.007748 0.174077 0.027856 -0.011560 0.000580
28810 26 0.014295 -0.078817 -0.002282 0.000355 -0.000200 -0.044691
28811 27 0.007724 -0.020378 0.018557 -0.026650 -0.011812 0.003740
28812 28 0.002249 -0.019705 0.020346 -0.050856 -0.022830 0.009662
28813 29 0.003431 -0.019721 0.023970 -0.022013 -0.010609 0.002112
28814 30 0.000472 -0.001037 0.003455 -0.019237 -0.008550 0.003960
28815 31 -0.013068 0.052965 -0.056409 0.092648 0.042248 -0.014809
28816 32 -0.004573 0.013645 -0.011001 0.042131 0.018701 -0.008882
28817 33 0.004798 -0.008431 0.000877 0.008659 0.003007 -0.000538
28818 34 0.001721 -0.022375 0.025957 -0.072047 -0.032404 0.013016
28819 35 -0.001710 0.016082 -0.020477 0.039714 0.017757 -0.006155
28820 36 0.007124 -0.020404 0.023018 0.028098 0.011723 -0.009111
28821 37 -0.000009 -0.006532 0.009271 -0.025630 -0.011556 0.004444
28822 38 0.002660 -0.022207 0.023588 -0.079669 -0.035184 0.015123
28823 39 -0.018688 0.008952 0.008338 0.017156 -0.038550 0.011303
28824 40 -0.019432 0.076175 0.077125 0.008264 -0.012827 0.010382
28825 41 0.006637 -0.038022 -0.036354 0.003152 -0.009108 -0.000433
28826 42 0.012191 -0.086193 -0.090926 -0.018712 0.030131 -0.014726
28827 43 0.000022 -0.062488 -0.058380 -0.006028 0.008634 -0.001859
28828 44 0.001854 0.029877 0.010770 -0.000677 0.000678 0.002228
28829 45 -0.003503 -0.118555 -0.110516 -0.017495 0.020198 -0.015993
28830 46 -0.031565 0.053511 0.046319 0.029158 -0.061410 0.017562
28831 47 0.017692 -0.059647 -0.053694 -0.023367 0.042937 -0.015493
28832 48 -0.015135 0.073903 0.070665 0.002648 0.001019 0.005765
28833 49 0.036882 -0.051236 -0.055014 -0.007271 0.013161 -0.009887
28834 50 -0.024124 0.044028 0.044744 0.003985 -0.006056 0.006315
28835 51 0.014647 -0.287345 -0.339094 -0.106885 0.184202 -0.081066
28836 52 0.041009 -0.090260 -0.095272 -0.016048 0.027925 -0.019070
28837 53 -0.022018 -0.004822 -0.003282 -0.006651 0.012295 -0.005648
28838 54 0.009679 0.119155 0.136685 0.020358 -0.021024 0.016908
28839 55 0.008881 -0.058357 -0.070155 -0.016583 0.024170 -0.013395
28840 56 -0.002511 0.055999 0.068613 0.013573 -0.017999 0.010323
28841 57 -0.004009 0.175595 0.191695 0.028928 -0.036222 0.024412
28842 58 -0.068238 0.271115 0.221961 0.029545 -0.066373 0.033871
28843 59 0.045877 -0.102316 -0.082972 -0.011485 0.031022 -0.009842
28844 60 0.007710 -0.019108 -0.020279 0.011934 -0.026397 0.004309
28845 61 -0.002245 0.019292 0.023656 -0.023210 0.052281 -0.011128
28846 62 0.003398 -0.017688 -0.025268 0.008004 -0.020015 0.002433
28847 63 0.000611 -0.001529 -0.004479 0.008682 -0.019451 0.004487
28848 64 0.013213 -0.050306 -0.062765 0.040190 -0.092019 0.016897
28849 65 -0.004536 0.013331 0.013058 -0.019473 0.042897 -0.009885
28850 66 0.004884 -0.008826 -0.002230 -0.002900 0.005821 -0.000713
28851 67 -0.001780 0.021298 0.029133 -0.031708 0.071738 -0.014794
28852 68 -0.001771 0.014935 0.022344 -0.016846 0.038370 -0.007148
28853 69 0.007090 -0.018265 -0.023667 -0.014477 0.029843 -0.010019
28854 70 0.000005 0.005703 0.009611 -0.010658 0.024299 -0.004941
28855 71 0.002620 -0.021424 -0.026924 0.035726 -0.079307 0.017063
28856 72 -0.009243 0.026137 0.033615 0.012543 -0.024784 0.009749
28857 73 0.025907 -0.059432 -0.073548 -0.065888 0.138314 -0.042160
28858 74 0.010763 -0.000007 0.002868 -0.092406 0.201321 -0.049819
28859 75 -0.011732 0.039751 0.052140 0.004608 -0.006170 0.007078
28860 76 0.009116 -0.090202 -0.114470 0.159345 -0.353977 0.076603
28861 77 0.001940 -0.034461 -0.043582 0.076290 -0.168638 0.037715
28862 78 -0.002949 -0.001419 -0.001544 0.034474 -0.074935 0.018449
28863 79 -0.024002 0.082521 0.110688 0.001848 0.004079 0.010748
28864 80 -0.015835 0.074401 0.099370 -0.061819 0.141380 -0.024808
28865 81 -0.004701 -0.006065 -0.024377 0.035216 -0.077365 0.015113
28866 82 0.006066 -0.049823 -0.066074 0.055630 -0.127124 0.024874
28867 83 -0.014385 0.123464 0.165984 -0.146681 0.334371 -0.066240
28868 84 -0.003995 0.023988 0.028121 -0.014447 0.034861 -0.005980
28869 85 0.010442 -0.044225 -0.045833 0.018382 -0.045405 0.007690
28870 86 -0.018547 -0.001233 -0.043787 0.095561 -0.209428 0.043626
28871 87 -0.005763 0.006129 -0.007837 0.013033 -0.028098 0.004626
28872 88 -0.002324 -0.014932 -0.032989 0.037836 -0.084580 0.016392
28873 89 0.018737 -0.073650 -0.065823 0.062997 -0.144673 0.032186
28874 90 -0.039696 0.162923 0.209841 -0.121249 0.280413 -0.049020
28875 91 0.007881 -0.035087 -0.046819 0.009690 -0.024997 0.000606
28876 92 -0.003508 0.021481 0.030369 0.008055 -0.014631 0.008285
28877 93 -0.030929 0.105616 0.122666 -0.131207 0.291929 -0.062721
28878 94 -0.001900 0.022576 0.039194 0.004756 -0.003277 0.004762
28879 95 -0.008158 0.029567 0.035435 -0.030289 0.068779 -0.014209
28880 96 0.029938 -0.107877 -0.135905 0.103403 -0.234468 0.045392
28881 97 -0.026193 0.097371 0.122251 -0.086461 0.196646 -0.037020
28882 98 0.012871 -0.041483 -0.047381 0.048866 -0.108135 0.022301
28883 99 -0.009322 0.028973 -0.032327 -0.023254 -0.009299 0.009004
28884 100 -0.026104 0.066227 -0.071677 -0.135275 -0.057262 0.038442
28885 101 0.010691 -0.001166 -0.000300 0.203627 0.088757 -0.045248
28886 102 -0.002933 -0.000785 0.000262 -0.074852 -0.032618 0.016638
28887 103 0.024175 -0.091266 0.105595 -0.012117 -0.007708 -0.010204
28888 104 -0.016120 0.081098 -0.092811 0.148260 0.066614 -0.021906
28889 105 -0.011779 0.043487 -0.049214 -0.003639 -0.000403 0.006751
28890 106 -0.009299 0.094023 -0.101044 0.356309 0.157575 -0.068050
28891 107 0.002000 -0.035428 0.037678 -0.169323 -0.074612 0.033617
28892 108 -0.039116 0.172491 -0.190543 0.284583 0.130394 -0.042740
28893 109 -0.007946 0.038517 -0.044251 0.027626 0.013462 -0.000215
28894 110 -0.003736 0.024932 -0.030255 -0.011696 -0.003978 0.007731
28895 111 0.029407 -0.112778 0.121956 -0.237142 -0.107070 0.040401
28896 112 0.025761 -0.102556 0.110836 -0.200479 -0.090530 0.033033
28897 113 0.012886 -0.043247 0.042347 -0.109934 -0.049047 0.020467
28898 114 -0.030885 0.109452 -0.107814 0.290823 0.129480 -0.055982
28899 115 0.001333 -0.023951 0.035824 0.002854 -0.001758 -0.004678
28900 116 -0.008079 0.030787 -0.031329 0.068493 0.031192 -0.012685
28901 117 -0.004633 -0.007878 0.023773 -0.083603 -0.035520 0.013123
28902 118 -0.005977 0.052793 -0.059578 0.128277 0.058262 -0.021849
28903 119 -0.014056 0.130294 -0.148950 0.336401 0.152306 -0.057955
28904 120 -0.005661 0.004872 0.009153 -0.033850 -0.013612 0.003940
28905 121 0.002337 0.016565 -0.030664 0.088392 0.038522 -0.014105
28906 122 0.018304 -0.073577 0.053564 -0.132838 -0.062814 0.028407
28907 123 -0.003938 0.025164 -0.025048 0.033054 0.016114 -0.005140
28908 124 -0.010288 0.045651 -0.039829 0.040105 0.020533 -0.006471
28909 125 -0.018472 -0.002663 0.040922 -0.219564 -0.093351 0.037574
28910 126 -0.000556 -0.003476 0.001759 0.000346 -0.000315 -0.000299
28911 127 0.000429 -0.001950 -0.002869 -0.000515 0.000332 -0.000914
28912 128 0.000082 0.002420 0.001796 0.000202 0.000516 0.000045
28913 129 -0.000578 -0.003307 -0.002015 -0.000544 -0.000008 -0.000288
28914 130 -0.000436 0.002121 -0.002710 -0.000697 0.000045 0.000898
28915 131 0.000139 0.002400 -0.001486 0.000090 0.000477 0.000044
28916 132 -0.000087 0.001424 -0.000569 -0.000261 -0.000181 0.000370
28917 133 -0.000641 0.002100 -0.000146 -0.000760 -0.000717 0.000960
28918 134 -0.000590 0.001397 -0.000924 -0.000939 -0.000467 0.000519
28919 135 -0.000087 0.001370 0.000737 0.000076 -0.000321 0.000368
28920 136 0.000652 -0.002122 -0.000344 -0.000066 0.001019 -0.000959
28921 137 -0.000582 0.001308 0.001045 0.000363 -0.000956 0.000558
28922 138 -0.016507 -0.046400 -0.001154 -0.002705 -0.008591 -0.014863
28923 139 0.004618 -0.002409 0.032237 0.004164 -0.001676 -0.000133
28924 140 0.026721 0.125775 0.004475 -0.009509 -0.028958 -0.005135
28925 141 -0.026545 -0.073571 -0.002348 0.002308 0.006854 -0.004554
28926 142 -0.000693 0.000417 -0.004462 -0.000504 0.000188 0.000045
28927 143 0.040851 0.095365 0.003210 -0.004722 -0.014262 0.003052
28928 144 -0.118253 0.015665 0.000668 -0.001400 -0.004117 0.005617
28929 145 0.000392 -0.000782 0.014701 0.001955 -0.000820 0.000021
28930 146 -0.369406 -0.025238 -0.000756 0.001702 0.005334 0.009433
28931 147 -0.054752 0.096044 0.003706 -0.007825 -0.023133 0.026576
28932 148 -0.004445 0.004005 -0.080555 -0.011048 0.004557 -0.000164
28933 149 -0.398575 -0.045218 -0.001492 0.003532 0.010728 0.003165
28934 150 0.002730 0.083824 0.002630 -0.001986 -0.006054 -0.002182
28935 151 -0.000173 0.001194 -0.026146 -0.003306 0.001393 -0.000051
28936 152 -0.007539 0.007621 0.000270 -0.000406 -0.001414 -0.008076
28937 153 -0.257243 -0.014116 -0.000304 -0.000569 -0.001810 -0.004524
28938 154 0.000019 -0.000327 0.009907 0.000795 -0.000338 0.000026
28939 155 0.296500 0.042839 0.001322 -0.001995 -0.005971 0.003328
28940 156 -0.233394 0.022813 0.000926 -0.005412 -0.016547 -0.014588
28941 157 -0.000892 0.003581 -0.077846 -0.008935 0.003511 -0.000266
28942 158 0.330252 0.070251 0.002322 -0.005994 -0.018183 -0.005006
28943 159 -0.011150 -0.013981 -0.000381 0.000156 0.000566 0.005314
28944 160 0.000213 0.000028 -0.002711 -0.000089 0.000054 0.000022
28945 161 -0.043880 -0.101500 -0.003377 0.005337 0.016263 0.006962
28946 162 0.011395 0.076765 0.003146 -0.007588 -0.022689 0.025269
28947 163 0.000282 -0.001385 0.024107 0.002362 -0.000873 0.000025
28948 164 -0.032459 -0.133621 -0.004638 0.008043 0.024406 0.001077
28949 165 0.374709 -0.005141 -0.000510 0.002541 0.007657 -0.002369
28950 166 0.000170 -0.000099 -0.000136 -0.000050 0.000018 -0.000033
28951 167 0.075407 -0.008123 -0.000333 0.000386 0.001010 -0.007314
28952 168 0.388018 -0.003909 -0.000503 0.003048 0.009328 0.003832
28953 169 -0.001810 0.001106 -0.011002 -0.001513 0.000563 0.000107
28954 170 0.073950 -0.043508 -0.001429 -0.000083 -0.001058 -0.036773
28955 171 0.015568 0.003969 -0.008386 -0.000100 0.002365 0.005127
28956 172 0.017515 -0.051856 0.011505 0.026001 0.073845 0.391117
28957 173 -0.002721 0.004035 0.074721 0.029349 0.044570 0.304370
28958 174 -0.002253 -0.001225 0.000835 -0.000096 -0.000507 -0.002367
28959 175 0.016360 -0.041415 -0.017098 0.009322 0.040411 0.190094
28960 176 -0.007208 0.020129 0.020904 0.000907 -0.009156 -0.025523
28961 177 0.001552 -0.002867 -0.000205 0.000251 0.000638 0.001619
28962 178 0.000109 -0.000832 0.020388 0.004055 -0.001733 0.000201
28963 179 0.044629 -0.013940 0.000275 -0.006965 -0.023048 -0.129182
28964 180 -0.012683 0.015112 0.001420 -0.000735 -0.001977 0.001842
28965 181 0.000438 -0.004360 0.113753 0.021884 -0.009524 0.000824
28966 182 0.045463 -0.012130 0.000392 -0.007929 -0.026136 -0.144582
28967 183 -0.002679 -0.000217 -0.000131 -0.000181 -0.000682 -0.002069
28968 184 -0.016449 0.042598 -0.014136 -0.015357 -0.037869 -0.190428
28969 185 -0.007305 0.021634 -0.019560 -0.005951 -0.006191 -0.026083
28970 186 0.017720 -0.001348 0.003648 0.001034 0.002893 0.004171
28971 187 -0.017401 0.050905 0.015420 -0.020762 -0.075962 -0.389807
28972 188 -0.003212 0.009624 -0.074620 0.001446 0.056200 0.300612
28973 189 0.002737 0.008758 -0.002600 -0.000721 0.000585 0.002340
28974 190 0.042431 -0.019677 -0.021980 0.000147 0.014939 0.071370
28975 191 -0.021937 0.005939 0.017523 0.005879 0.006955 0.045454
28976 192 -0.017268 -0.038668 0.009910 0.003170 -0.005468 -0.017640
28977 193 0.049542 -0.023011 0.008295 0.014365 0.038651 0.222381
28978 194 -0.010654 -0.002197 0.071938 0.031797 0.050467 0.319321
28979 195 0.002375 -0.022488 -0.000550 0.000622 0.001772 0.002363
28980 196 0.000096 -0.000971 0.025225 0.004916 -0.002095 0.000285
28981 197 0.010728 -0.038891 -0.001373 0.003517 0.010630 0.023662
28982 198 0.002169 0.010204 0.002181 0.000574 -0.000247 0.002965
28983 199 -0.042584 0.021382 -0.021595 -0.008387 -0.011505 -0.071818
28984 200 -0.022027 0.007178 -0.017813 -0.000804 0.009829 0.044809
28985 201 -0.013635 -0.048208 -0.004997 -0.003153 -0.001028 -0.021466
28986 202 -0.049388 0.022291 0.009074 -0.010464 -0.040339 -0.221384
28987 203 -0.011416 0.003332 -0.073056 0.003192 0.062585 0.315816
28988 204 0.000315 -0.002131 -0.000063 0.000101 0.000292 -0.000704
28989 205 0.000026 -0.000112 0.000138 -0.001019 0.000303 -0.000006
28990 206 0.001378 -0.001411 0.000012 -0.000085 0.000069 0.000362
28991 207 -0.000774 0.001933 0.000082 0.000351 0.000888 0.000335
28992 208 -0.000016 0.000003 0.000712 -0.001059 0.000407 -0.000022
28993 209 -0.000138 -0.000246 -0.000040 -0.000305 -0.000807 0.000031
28994 114 115 116 117 118 119
28995 0 -0.001368 -0.000021 0.000284 -0.000043 -0.000001 -0.000218
28996 1 -0.000001 -0.000594 -0.000133 -0.000001 -0.000224 -0.001372
28997 2 -0.000550 -0.000041 0.000443 -0.000228 0.000002 -0.000217
28998 3 0.004948 -0.009867 0.007226 0.002559 -0.002284 0.018872
28999 4 0.013146 -0.005559 0.004672 -0.000135 0.001612 0.006878
29000 5 0.001562 0.024206 -0.018579 0.000379 0.001536 0.007453
29001 6 0.018231 0.009873 -0.007138 -0.003267 0.008662 0.011250
29002 7 -0.014295 -0.004946 0.004594 -0.004446 -0.008318 0.021153
29003 8 -0.007454 -0.003360 0.004258 -0.000046 0.001731 0.015713
29004 9 0.043339 0.014404 -0.012771 0.002348 0.000860 0.083082
29005 10 0.003607 0.012559 -0.009844 0.003328 -0.006045 0.060380
29006 11 0.012714 0.012688 -0.010049 0.002096 -0.005163 0.054849
29007 12 -0.014864 -0.004102 0.003223 -0.002951 0.005509 -0.064611
29008 13 -0.001925 -0.002408 0.000608 0.001264 -0.002671 0.004557
29009 14 -0.003463 -0.005661 0.003723 0.000171 -0.000585 -0.010874
29010 15 0.090274 0.026905 -0.017734 -0.044863 0.128168 -0.474066
29011 16 -0.014794 0.003210 -0.003693 0.005402 -0.013161 0.040582
29012 17 0.014916 -0.016503 0.011715 -0.005771 0.014131 -0.068251
29013 18 -0.036673 -0.012474 0.008733 0.006211 -0.017681 -0.008766
29014 19 -0.012565 -0.011511 0.007762 0.002363 0.001021 -0.056354
29015 20 -0.014462 -0.007126 0.004488 0.002071 -0.003379 -0.033379
29016 21 -0.047168 -0.015461 0.010996 0.008820 -0.031595 0.058956
29017 22 0.047084 0.004640 -0.006953 -0.007761 0.082175 -0.522579
29018 23 0.008583 -0.000493 -0.000303 -0.005488 0.039206 -0.268679
29019 24 -0.087768 -0.002065 0.015675 0.006237 0.000176 -0.000276
29020 25 -0.000214 0.016429 0.002222 -0.000217 0.051335 0.013644
29021 26 0.014242 0.000794 -0.005886 -0.017091 -0.000258 -0.000555
29022 27 -0.001894 0.008062 -0.005630 -0.000788 0.000848 -0.019868
29023 28 -0.004909 0.024670 -0.018477 -0.000204 0.001569 0.004478
29024 29 0.011744 -0.055620 0.043899 0.000110 -0.000123 0.000272
29025 30 -0.002475 0.006471 -0.004713 -0.000227 0.000439 0.005874
29026 31 -0.003854 0.019203 -0.017063 0.000705 -0.001385 -0.001254
29027 32 0.012429 -0.057094 0.043473 0.000428 -0.001544 0.002220
29028 33 -0.013540 0.076228 -0.058769 -0.000450 0.001944 0.003562
29029 34 0.001054 -0.007677 0.007251 -0.000590 0.001030 -0.005382
29030 35 -0.008492 0.046357 -0.036618 -0.000417 0.001284 -0.003075
29031 36 0.018826 -0.079314 0.061137 0.000121 -0.000919 0.007959
29032 37 0.003415 -0.018129 0.014557 -0.000166 0.000022 -0.001534
29033 38 -0.005745 0.022686 -0.016541 -0.000368 0.000536 -0.000864
29034 39 0.004804 0.008326 0.010584 0.002570 0.002054 -0.015820
29035 40 -0.013449 -0.004362 -0.005682 0.000161 0.002155 0.003970
29036 41 0.001794 -0.018725 -0.023657 0.000325 -0.001301 -0.005122
29037 42 0.018606 -0.007976 -0.009955 -0.003220 -0.009011 -0.007114
29038 43 0.014482 -0.003565 -0.005644 0.004499 -0.008571 0.018501
29039 44 -0.007500 0.002124 0.004834 -0.000049 -0.001479 -0.013836
29040 45 0.043862 -0.010900 -0.016364 0.002189 -0.001414 -0.066508
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29074 79 -0.061410 -0.211236 -0.269562 -0.000050 -0.001714 0.015461
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29076 81 0.024847 0.118828 0.153096 0.001374 0.005596 0.000316
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29078 83 -0.017947 -0.074266 -0.105816 0.002073 0.003342 -0.010667
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29080 85 -0.009158 -0.058098 -0.071532 -0.002659 -0.007391 0.012946
29081 86 0.051017 0.254761 0.329024 0.002951 0.012103 -0.000975
29082 87 0.023714 0.108023 0.137950 0.000894 0.003707 0.002787
29083 88 0.021210 0.098921 0.128438 0.000556 0.003395 0.003706
29084 89 -0.047445 -0.207288 -0.258105 -0.003263 -0.008849 0.006332
29085 90 -0.033683 -0.127754 -0.173559 0.001757 0.003124 0.007630
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29087 92 -0.031567 -0.112523 -0.143308 -0.000068 -0.001986 -0.002265
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29089 94 -0.036764 -0.134707 -0.172357 -0.000520 -0.001384 0.011128
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29092 97 -0.002162 -0.012552 -0.023007 0.001371 0.002818 0.012726
29093 98 -0.014908 -0.051811 -0.062924 -0.000805 -0.002276 -0.005474
29094 99 -0.020757 0.083903 -0.064771 0.000515 -0.000402 -0.003367
29095 100 -0.060041 0.240920 -0.184928 0.000309 0.000925 -0.020599
29096 101 0.038984 -0.153644 0.116272 0.000879 -0.002270 0.017494
29097 102 -0.016235 0.065852 -0.049959 -0.000439 0.000721 -0.007721
29098 103 0.061999 -0.270082 0.209670 0.000112 -0.002369 0.020725
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29100 105 -0.027746 0.115652 -0.089594 0.000268 0.000225 -0.011604
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29103 108 -0.033637 0.161304 -0.131407 0.001740 -0.002804 -0.010201
29104 109 -0.024844 0.113445 -0.088727 0.000228 0.001035 0.001640
29105 110 -0.032011 0.144016 -0.111779 -0.000058 0.002168 0.002225
29106 111 -0.004555 0.010420 -0.003244 -0.001814 0.003897 0.019274
29107 112 0.001869 -0.014792 0.015429 -0.001356 0.002749 0.017487
29108 113 -0.015379 0.067469 -0.050285 -0.000809 0.002391 0.008250
29109 114 0.045850 -0.202006 0.151361 0.002392 -0.007650 0.002013
29110 115 0.036982 -0.171210 0.133647 0.000568 -0.001911 0.013938
29111 116 0.006149 -0.026565 0.019077 0.000543 -0.001691 0.000002
29112 117 0.025508 -0.151539 0.118023 0.001362 -0.005478 -0.001285
29113 118 -0.006883 0.032174 -0.027433 0.001049 -0.002148 0.007679
29114 119 -0.017995 0.091766 -0.077527 0.002145 -0.004035 0.015258
29115 120 0.024330 -0.138362 0.107095 0.000891 -0.003735 -0.004084
29116 121 -0.021631 0.125537 -0.098408 -0.000532 0.003234 0.005544
29117 122 -0.048732 0.267450 -0.203240 -0.003326 0.009503 -0.008337
29118 123 0.001099 -0.019578 0.014087 0.001889 -0.004832 0.016124
29119 124 0.009678 -0.075346 0.056602 0.002696 -0.007619 0.016386
29120 125 0.052199 -0.322817 0.251618 0.002932 -0.011818 -0.001130
29121 126 0.001415 0.000648 0.000324 0.000448 0.000836 0.001906
29122 127 0.000352 -0.000455 -0.000528 0.000005 0.000245 -0.001685
29123 128 -0.000762 0.000077 0.000100 -0.000168 -0.000662 0.001141
29124 129 0.001414 -0.000656 0.000123 0.000453 -0.000807 -0.001479
29125 130 -0.000349 -0.000486 0.000339 -0.000013 0.000288 -0.002207
29126 131 -0.000744 -0.000064 0.000086 -0.000182 0.000640 -0.001290
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29128 133 -0.000363 -0.000112 0.000409 -0.000070 -0.000313 -0.000707
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29130 135 -0.000479 0.000141 0.000100 -0.000168 0.000638 0.000552
29131 136 0.000370 -0.000008 -0.000419 0.000072 -0.000332 -0.000121
29132 137 -0.000163 0.000065 0.000323 -0.000009 0.000012 0.000731
29133 138 0.198766 0.004041 -0.030057 0.235097 0.000967 -0.001053
29134 139 0.001028 0.001418 0.000056 -0.000015 0.003175 0.000173
29135 140 0.400817 0.007231 -0.052830 0.091545 0.000370 -0.001331
29136 141 -0.051102 -0.000687 0.004735 0.067290 0.000261 0.000173
29137 142 -0.000021 -0.000116 -0.000018 -0.000028 -0.000411 0.000241
29138 143 0.167047 0.002838 -0.020534 -0.046988 -0.000207 -0.000286
29139 144 0.062643 0.001037 -0.007490 -0.097037 -0.000484 0.000334
29140 145 0.000152 0.001132 0.000141 -0.000116 0.003521 0.000537
29141 146 -0.063630 -0.001250 0.009157 -0.079359 -0.000382 0.000386
29142 147 0.371017 0.006384 -0.046648 -0.432427 -0.002326 0.002079
29143 148 -0.001265 -0.006151 -0.000713 0.000677 -0.019089 -0.004814
29144 149 -0.155968 -0.002865 0.021016 0.017777 0.000169 -0.000125
29145 150 0.007941 -0.000109 0.001135 -0.004892 0.000109 -0.001011
29146 151 -0.000022 -0.002422 -0.000315 0.000068 -0.008252 -0.000750
29147 152 -0.001208 0.000019 -0.000084 0.077777 0.000377 -0.000821
29148 153 0.031793 0.000652 -0.004920 0.119211 0.000567 -0.000512
29149 154 0.000064 0.000865 0.000081 0.000159 0.001805 0.000953
29150 155 0.080430 0.001408 -0.010247 -0.023758 -0.000123 0.000276
29151 156 0.264045 0.005055 -0.037719 0.396760 0.001821 -0.000101
29152 157 0.000435 -0.005880 -0.000719 0.000238 -0.013309 0.014844
29153 158 0.279313 0.005202 -0.038479 0.209559 0.000941 0.000726
29154 159 0.019991 0.000368 -0.002722 -0.049015 -0.000264 0.000266
29155 160 -0.000176 -0.000085 0.000021 -0.000243 0.000139 0.000547
29156 161 -0.175656 -0.003071 0.022271 -0.079232 -0.000415 0.000718
29157 162 0.416661 0.007381 -0.053848 -0.306411 -0.001535 0.000684
29158 163 -0.000335 0.001433 0.000157 0.000425 0.000571 -0.003475
29159 164 -0.309985 -0.005450 0.039612 -0.006677 -0.000057 0.000603
29160 165 -0.132696 -0.002405 0.017687 -0.019092 -0.000049 0.000052
29161 166 0.000055 -0.000058 -0.000019 0.000122 -0.000469 0.000274
29162 167 -0.022149 -0.000313 0.002235 0.094627 0.000466 -0.000296
29163 168 -0.153569 -0.002869 0.021163 -0.126919 -0.000581 0.000319
29164 169 -0.000150 -0.000696 -0.000050 0.000195 0.000320 -0.001661
29165 170 0.003882 0.000603 -0.004930 0.594783 0.002922 -0.001496
29166 171 -0.004599 -0.000631 0.000430 -0.002321 0.019452 0.002648
29167 172 0.020444 0.001239 0.002449 0.019774 -0.069088 -0.007518
29168 173 0.017522 0.010137 0.004710 0.059554 -0.299726 -0.038475
29169 174 0.000277 0.000084 -0.000057 -0.000154 -0.004009 -0.000458
29170 175 0.009456 -0.002692 0.000186 -0.005655 0.059941 0.008645
29171 176 -0.000604 0.002689 0.000792 0.014342 -0.059153 -0.008189
29172 177 0.001256 0.000021 -0.000207 -0.000707 0.000018 0.000019
29173 178 -0.000070 0.003137 0.000391 0.000453 -0.088871 -0.012026
29174 179 -0.005597 0.000187 -0.001692 -0.015631 -0.000075 0.000728
29175 180 -0.002603 -0.000170 0.000755 0.004451 0.000098 -0.000312
29176 181 -0.000439 0.017565 0.002004 0.002622 -0.536331 -0.082719
29177 182 -0.006391 0.000219 -0.001769 -0.015730 -0.000177 0.000698
29178 183 0.000148 -0.000116 -0.000206 -0.000222 0.003839 0.000438
29179 184 -0.009350 -0.001879 -0.000722 0.005048 0.059599 0.007270
29180 185 -0.000466 -0.002680 0.000188 0.013763 0.059265 0.006583
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29182 187 -0.020590 0.003156 -0.001893 -0.019020 -0.069998 -0.007684
29183 188 0.018100 -0.011997 0.002068 0.056407 0.300603 0.034673
29184 189 -0.005290 -0.000242 0.001241 0.002982 -0.005678 -0.001280
29185 190 0.004869 -0.003269 -0.000126 0.004950 0.052383 0.003673
29186 191 0.001919 0.002958 0.000856 0.003306 -0.105073 -0.016428
29187 192 0.028415 0.000609 -0.006452 -0.012751 0.024400 0.005929
29188 193 0.012957 0.001420 0.002430 0.032810 -0.125861 -0.024078
29189 194 0.015952 0.011520 0.005420 0.050073 -0.432628 -0.067421
29190 195 0.012318 0.000269 -0.002403 -0.007242 -0.000036 0.000319
29191 196 -0.000069 0.003612 0.000429 0.000402 -0.077444 -0.006726
29192 197 -0.004383 0.000045 -0.000822 -0.044649 -0.000365 0.002433
29193 198 -0.005511 0.000075 0.001069 0.002908 0.005946 0.001124
29194 199 -0.004746 -0.002490 -0.000590 -0.005484 0.051407 0.003617
29195 200 0.002083 -0.003002 0.000193 0.002272 0.105020 0.016129
29196 201 0.029728 -0.000252 -0.005206 -0.012411 -0.026833 -0.006304
29197 202 -0.013172 0.003276 -0.001970 -0.031513 -0.128212 -0.020885
29198 203 0.016768 -0.013464 0.002628 0.045608 0.434764 0.061599
29199 204 0.000578 -0.000007 -0.000132 -0.000131 -0.000011 0.000237
29200 205 0.000007 0.002044 0.000261 -0.000011 0.000567 0.000143
29201 206 0.000424 -0.000316 0.002148 0.000616 0.000001 0.000124
29202 207 -0.000360 -0.000030 0.000076 -0.000024 0.000015 -0.000231
29203 208 0.000005 0.000008 0.000012 0.000001 -0.000105 -0.000281
29204 209 0.000049 0.000009 0.000207 -0.000155 -0.000010 -0.000036
29205 120 121 122 123 124 125
29206 0 0.001353 0.002931 0.000687 -0.002261 -0.000003 -0.000154
29207 1 -0.000168 -0.000438 0.001260 -0.000118 0.000463 0.000003
29208 2 0.001548 0.001696 0.000497 0.000327 0.000002 0.000090
29209 3 -0.025280 0.127546 -0.134646 -0.132736 0.002625 -0.003553
29210 4 -0.009250 0.008242 -0.007633 -0.006876 0.000881 -0.000897
29211 5 -0.010187 0.033010 -0.034012 -0.033814 0.001012 -0.001419
29212 6 -0.010769 -0.029942 0.010843 0.020838 -0.001632 -0.002358
29213 7 -0.002891 -0.077787 0.066845 0.054677 0.000173 0.001074
29214 8 -0.001804 -0.042830 0.043718 0.038405 -0.000563 0.000692
29215 9 -0.053180 -0.054673 0.021092 0.019513 -0.000393 0.006300
29216 10 -0.052647 0.015973 -0.032210 -0.019304 -0.000668 -0.001492
29217 11 -0.042182 -0.004882 -0.013441 -0.004625 -0.000127 0.000688
29218 12 0.053216 -0.012992 0.031532 0.025140 -0.000445 0.000409
29219 13 -0.005022 -0.018811 0.020183 0.027749 -0.001345 0.000890
29220 14 0.008384 -0.013952 0.018978 0.021739 -0.000824 0.000660
29221 15 0.433988 -0.392518 0.416995 0.325916 -0.004268 0.017044
29222 16 -0.037640 0.014583 -0.008402 0.007875 -0.001010 -0.000274
29223 17 0.059289 -0.069390 0.069154 0.059552 -0.001611 0.002671
29224 18 -0.000111 0.017346 0.009328 0.011845 0.000168 -0.000122
29225 19 0.039401 0.020397 0.000237 -0.003227 0.000221 0.001131
29226 20 0.022081 0.014495 0.001930 0.000095 0.000234 0.000419
29227 21 -0.048136 -0.043033 0.054729 0.064731 -0.001221 0.000391
29228 22 0.364513 0.420109 -0.283965 -0.337873 0.009527 -0.002068
29229 23 0.186642 0.222513 -0.142741 -0.166833 0.004670 -0.001618
29230 24 0.001928 0.028908 0.010804 0.042539 0.000189 -0.020827
29231 25 0.001904 0.022532 -0.062569 0.004263 -0.000318 0.000027
29232 26 0.005622 -0.126863 -0.042162 -0.108627 -0.000009 -0.018983
29233 27 0.016435 0.024039 -0.010034 -0.021479 0.001693 0.000310
29234 28 -0.004647 0.005468 -0.012795 -0.008757 -0.000290 -0.001790
29235 29 -0.000890 0.010709 -0.011391 -0.010379 0.000364 -0.001009
29236 30 -0.002655 -0.029718 0.024038 0.028433 -0.001145 0.000381
29237 31 -0.001043 0.020659 -0.016354 -0.018528 0.000705 0.000165
29238 32 -0.001830 -0.000503 0.000403 -0.000076 -0.000037 0.000355
29239 33 -0.002256 -0.021000 0.016939 0.020914 -0.000786 0.000068
29240 34 0.006883 -0.009462 0.011125 0.008570 -0.000116 0.001121
29241 35 0.002906 -0.007927 0.007672 0.007287 -0.000216 0.000325
29242 36 -0.005475 -0.025878 0.020543 0.024682 -0.000916 0.000165
29243 37 0.002807 -0.006491 0.007473 0.006013 -0.000094 0.000831
29244 38 0.002694 -0.009681 0.009646 0.008442 -0.000268 0.000772
29245 39 -0.033299 0.024025 0.157116 -0.152970 -0.003094 -0.003536
29246 40 0.010078 -0.002432 -0.009823 0.008653 0.000878 0.000926
29247 41 -0.012246 0.007145 0.040442 -0.039384 -0.001172 -0.001428
29248 42 -0.011751 -0.018589 -0.021819 0.023243 0.001746 -0.002340
29249 43 0.006180 0.023768 0.087089 -0.066246 0.000045 -0.001064
29250 44 -0.004125 -0.009024 -0.052606 0.045659 0.000634 0.000690
29251 45 -0.069707 -0.033512 -0.044399 0.025917 0.000406 0.006260
29252 46 0.065517 0.007433 -0.029938 0.022541 -0.000647 0.001475
29253 47 -0.053607 -0.013240 0.006344 -0.004981 0.000152 0.000681
29254 48 0.066793 0.009013 -0.027938 0.028768 0.000520 0.000440
29255 49 0.006476 0.004362 0.024226 -0.032142 -0.001506 -0.000907
29256 50 0.010693 -0.000501 -0.020504 0.025045 0.000950 0.000677
29257 51 0.548598 -0.061978 -0.476378 0.375664 0.004858 0.016946
29258 52 0.047278 -0.005044 -0.011729 -0.008739 -0.001157 0.000249
29259 53 0.074016 -0.014672 -0.081976 0.069119 0.001795 0.002668
29260 54 0.001570 0.019885 0.002481 0.012037 -0.000063 -0.000136
29261 55 -0.051801 -0.018169 -0.012332 0.006287 0.000251 -0.001125
29262 56 0.028377 0.013495 0.006329 -0.000705 -0.000253 0.000430
29263 57 -0.061054 -0.004568 -0.062077 0.075480 0.001586 0.000355
29264 58 -0.463613 -0.185067 -0.416199 0.397636 0.010896 0.001852
29265 59 0.245802 0.105174 0.222475 -0.204194 -0.005531 -0.001581
29266 60 0.020565 0.015091 0.019774 -0.024908 -0.001919 0.000345
29267 61 0.005682 0.003469 -0.011887 0.010496 -0.000334 0.001818
29268 62 -0.001089 0.002239 0.013807 -0.012621 -0.000398 -0.001031
29269 63 -0.003259 -0.010621 -0.031856 0.032934 0.001308 0.000365
29270 64 0.001432 -0.007368 -0.021706 0.021284 0.000810 -0.000181
29271 65 -0.002401 -0.000311 -0.000940 0.000290 0.000037 0.000366
29272 66 -0.002407 -0.007487 -0.022294 0.023932 0.000913 0.000046
29273 67 -0.008188 0.000886 0.012445 -0.010137 -0.000098 -0.001145
29274 68 0.003777 -0.001997 -0.009351 0.008528 0.000250 0.000321
29275 69 -0.006393 -0.009409 -0.027471 0.028435 0.001060 0.000144
29276 70 -0.003212 0.000765 0.008561 -0.007206 -0.000085 -0.000848
29277 71 0.002955 -0.002223 -0.011475 0.009885 0.000282 0.000780
29278 72 -0.000465 0.012216 0.043186 -0.042188 -0.001382 -0.000793
29279 73 -0.014674 -0.032198 -0.096061 0.097964 0.003585 0.000190
29280 74 -0.019796 -0.011084 -0.016285 0.021578 0.001123 -0.002253
29281 75 0.007529 0.019418 0.055542 -0.056056 -0.002165 -0.000699
29282 76 0.020246 -0.007860 -0.049229 0.041033 0.000912 0.003568
29283 77 0.009643 -0.000045 -0.011291 0.007526 0.000045 0.001524
29284 78 0.009100 0.005184 0.003652 -0.006572 -0.000560 0.001023
29285 79 0.013266 0.027760 0.087428 -0.088216 -0.003184 -0.001715
29286 80 -0.003449 0.013276 0.061026 -0.057008 -0.001637 -0.002979
29287 81 -0.000761 0.016135 0.043933 -0.046167 -0.001964 0.000064
29288 82 0.011993 -0.003038 -0.020226 0.017116 0.000255 0.001276
29289 83 -0.025506 0.006116 0.043910 -0.037017 -0.000522 -0.003172
29290 84 -0.021157 0.005002 0.032202 -0.027901 -0.000515 -0.001464
29291 85 0.023503 -0.012757 -0.058395 0.054707 0.001407 0.001802
29292 86 -0.002112 0.028800 0.082312 -0.086797 -0.003252 0.001396
29293 87 0.003526 0.010582 0.025431 -0.027971 -0.001302 0.000265
29294 88 0.006462 0.010343 0.018197 -0.021515 -0.001269 0.000923
29295 89 0.017942 -0.020955 -0.090356 0.088421 0.002551 0.003175
29296 90 0.001442 0.027297 0.073705 -0.071794 -0.002904 0.000407
29297 91 0.002553 -0.000599 -0.007072 0.004492 -0.000135 0.000396
29298 92 -0.001500 -0.003395 -0.003798 0.006963 0.000715 -0.000632
29299 93 -0.008334 0.014478 0.039621 -0.041505 -0.001738 0.001402
29300 94 0.009822 0.016865 0.039044 -0.038432 -0.002066 -0.000367
29301 95 -0.001884 0.004591 0.012451 -0.012745 -0.000564 0.000321
29302 96 -0.010166 -0.036421 -0.106271 0.108831 0.004128 0.000519
29303 97 0.010767 0.028572 0.080974 -0.082663 -0.003173 -0.000404
29304 98 -0.006962 -0.012485 -0.034088 0.036976 0.001265 -0.000077
29305 99 0.000008 0.038913 -0.033671 -0.036389 0.001206 -0.000804
29306 100 0.013339 0.090169 -0.072296 -0.085055 0.003082 -0.000259
29307 101 -0.017693 -0.018284 0.008251 0.018462 -0.000883 -0.002228
29308 102 0.007875 0.005990 -0.000388 -0.005765 0.000456 0.000991
29309 103 -0.011038 -0.080829 0.066539 0.076228 -0.002793 0.001750
29310 104 -0.003562 0.052819 -0.050436 -0.049396 0.001522 -0.002956
29311 105 0.006366 0.052494 -0.041186 -0.048282 0.001883 -0.000735
29312 106 -0.017601 0.040367 -0.041992 -0.034756 0.000892 -0.003511
29313 107 0.008510 -0.008109 0.010726 0.006224 -0.000089 0.001497
29314 108 0.001268 0.071936 -0.054425 -0.062541 0.002562 0.000376
29315 109 -0.001903 0.006114 -0.006728 -0.004412 -0.000088 -0.000378
29316 110 -0.001004 -0.003822 0.000923 0.004978 -0.000581 -0.000594
29317 111 -0.008605 -0.101519 0.080602 0.095200 -0.003633 0.000588
29318 112 -0.009057 -0.078219 0.061177 0.072468 -0.002796 0.000457
29319 113 -0.005887 -0.034504 0.026317 0.033762 -0.001151 -0.000044
29320 114 -0.006606 0.039814 -0.030824 -0.037219 0.001519 0.001333
29321 115 -0.007445 -0.037718 0.025713 0.031788 -0.001832 0.000378
29322 116 -0.001552 0.012322 -0.009334 -0.011281 0.000505 0.000305
29323 117 0.000204 0.042243 -0.032442 -0.040119 0.001690 0.000020
29324 118 -0.009973 0.016703 -0.017391 -0.014757 0.000255 -0.001266
29325 119 -0.021463 0.035850 -0.037834 -0.031739 0.000553 -0.003120
29326 120 0.003257 0.025352 -0.018183 -0.024430 0.001114 0.000228
29327 121 -0.005786 -0.020162 0.011623 0.018951 -0.001069 -0.000863
29328 122 0.014227 -0.078363 0.073314 0.076373 -0.002270 0.003166
29329 123 -0.016822 0.026422 -0.027343 -0.023885 0.000474 -0.001444
29330 124 -0.018312 0.050525 -0.047805 -0.047336 0.001254 -0.001795
29331 125 0.000284 0.079234 -0.062481 -0.076438 0.002751 0.001254
29332 126 -0.001255 -0.003428 0.000866 0.001955 -0.000313 0.000186
29333 127 -0.002238 0.000793 -0.001422 0.000718 0.000051 0.000085
29334 128 0.000575 0.000581 0.001077 -0.000902 0.000165 -0.000103
29335 129 -0.001596 -0.002378 -0.002253 0.002227 0.000316 0.000188
29336 130 0.001846 0.000168 -0.001547 -0.000441 0.000038 -0.000085
29337 131 0.000330 0.001025 -0.000552 -0.000599 -0.000165 -0.000104
29338 132 0.000880 0.000857 -0.000031 -0.000382 0.000059 -0.000061
29339 133 0.002317 -0.000604 0.000988 0.000086 -0.000000 -0.000047
29340 134 0.001679 -0.000413 0.000468 0.000261 0.000006 -0.000001
29341 135 0.001044 0.000684 0.000466 -0.000408 -0.000066 -0.000061
29342 136 -0.002449 -0.000127 0.000992 -0.000196 0.000005 0.000044
29343 137 0.001880 -0.000026 -0.000487 0.000265 -0.000007 -0.000000
29344 138 0.006847 0.108377 0.034338 0.063160 -0.001507 0.274416
29345 139 0.000037 -0.000586 0.001025 -0.000129 -0.000546 0.000061
29346 140 0.009038 0.052759 0.015838 0.014951 -0.001476 0.253966
29347 141 -0.001515 0.035368 0.011656 0.029136 -0.000049 0.018278
29348 142 0.000029 0.000096 -0.000259 0.000004 0.000090 0.000025
29349 143 0.001953 -0.009682 -0.003518 -0.013519 -0.000170 0.025628
29350 144 -0.002617 -0.022739 -0.007646 -0.019319 -0.000124 0.012301
29351 145 0.000088 0.001141 -0.003176 0.000202 -0.000097 -0.000004
29352 146 -0.002670 -0.007819 -0.002357 -0.003021 0.000013 -0.005068
29353 147 -0.017063 0.001180 0.000098 0.009667 0.000494 -0.088050
29354 148 -0.000648 -0.004553 0.012905 -0.000779 0.001192 0.000165
29355 149 0.001626 -0.019489 -0.006144 -0.014988 -0.000181 0.025652
29356 150 0.008157 -0.083030 -0.027716 -0.076645 -0.000266 0.017369
29357 151 -0.000192 -0.004106 0.011311 -0.000809 -0.000144 -0.000012
29358 152 0.006080 -0.022929 -0.008074 -0.028324 -0.000168 0.019808
29359 153 0.003566 0.012405 0.004062 0.009088 -0.000088 0.014680
29360 154 0.000172 0.001013 -0.002872 0.000180 -0.000092 0.000075
29361 155 -0.002124 0.006856 0.002415 0.009440 -0.000089 0.015989
29362 156 -0.001229 0.111997 0.037688 0.111165 -0.001151 0.198878
29363 157 0.001312 -0.008489 0.025482 -0.001840 -0.000615 0.000155
29364 158 -0.007123 0.095332 0.032323 0.101331 -0.001003 0.175139
29365 159 -0.001867 0.022883 0.007579 0.018919 0.000370 -0.051013
29366 160 0.000030 -0.000028 0.000128 -0.000003 -0.000030 -0.000055
29367 161 -0.005399 0.011476 0.003956 0.013840 0.000019 -0.000204
29368 162 -0.003843 0.129484 0.042890 0.103234 0.003936 -0.573134
29369 163 -0.000263 0.000648 -0.002426 0.000122 0.000714 0.000303
29370 164 -0.004857 -0.021777 -0.007065 -0.012584 -0.001098 0.163109
29371 165 -0.000148 -0.022069 -0.007166 -0.016524 -0.000061 0.005206
29372 166 0.000032 -0.000238 0.000721 -0.000047 0.000010 -0.000061
29373 167 0.002323 0.008058 0.002819 0.008275 0.000340 -0.051229
29374 168 -0.002393 -0.043989 -0.014793 -0.039467 -0.000882 0.128945
29375 169 -0.000248 0.000696 -0.001786 0.000233 -0.000120 -0.000223
29376 170 0.012508 0.111682 0.038876 0.116868 0.004173 -0.630249
29377 171 -0.002015 0.013360 0.003189 0.007645 -0.007278 0.000965
29378 172 -0.000264 -0.033646 0.000827 -0.000808 0.244348 0.004872
29379 173 0.018138 -0.226271 -0.050370 -0.094032 0.422959 -0.006999
29380 174 -0.000198 0.001544 0.000914 0.001013 0.000677 0.000054
29381 175 -0.006114 0.052184 0.016528 0.030909 0.019078 0.005694
29382 176 0.007669 -0.070404 -0.021268 -0.036025 0.031144 -0.005090
29383 177 -0.000126 -0.000586 -0.000238 -0.000438 -0.000029 0.000037
29384 178 -0.001171 0.000076 -0.000836 0.000534 -0.058430 -0.000378
29385 179 -0.006781 0.046544 0.014560 0.025189 0.000200 0.003964
29386 180 0.002596 -0.011795 -0.003546 -0.006539 0.000393 -0.001034
29387 181 -0.008199 0.005342 -0.019053 0.005998 -0.690012 -0.004453
29388 182 -0.006595 0.044662 0.013981 0.024166 0.000088 0.003767
29389 183 -0.000068 0.001777 0.000107 0.001104 -0.000566 0.000040
29390 184 0.007625 -0.052021 -0.015929 -0.031423 0.019166 -0.005450
29391 185 0.009039 -0.069876 -0.022256 -0.035965 -0.030895 -0.005492
29392 186 -0.002651 0.012847 0.005249 0.007346 0.006512 0.001087
29393 187 -0.001079 0.026004 0.018489 -0.002368 0.243022 -0.001748
29394 188 0.024864 -0.211846 -0.084216 -0.089349 -0.419850 -0.012407
29395 189 0.000589 -0.000962 0.001394 -0.000511 0.002456 -0.000467
29396 190 0.001474 -0.007450 -0.003686 -0.003368 0.002235 -0.000531
29397 191 -0.000842 0.004557 0.002238 0.000653 -0.005742 -0.000237
29398 192 0.001161 -0.011027 -0.010238 -0.006212 -0.008401 0.001213
29399 193 0.017560 -0.154726 -0.045038 -0.091884 0.074720 -0.017162
29400 194 0.025987 -0.243383 -0.066181 -0.150280 0.122414 -0.028821
29401 195 -0.002504 0.013837 0.004498 0.010698 0.000008 0.003615
29402 196 -0.000561 -0.001173 0.002612 -0.000147 0.018268 0.000133
29403 197 -0.027449 0.262923 0.081667 0.143239 0.000176 0.023938
29404 198 0.000976 -0.000240 -0.001626 -0.000284 -0.002545 -0.000516
29405 199 -0.000902 0.008657 0.000685 0.003433 0.002755 0.000553
29406 200 0.002365 0.005916 0.000744 0.000036 0.005238 -0.000152
29407 201 -0.001023 -0.012756 0.001544 -0.007051 0.009017 0.001436
29408 202 -0.022051 0.152919 0.049415 0.091388 0.077423 0.018078
29409 203 0.038532 -0.235964 -0.082233 -0.149701 -0.126685 -0.030299
29410 204 -0.001746 -0.000953 -0.000232 0.000963 0.000006 0.000052
29411 205 0.000026 0.000432 -0.001354 0.000161 -0.000954 -0.000011
29412 206 -0.000801 -0.002112 -0.000644 -0.000815 -0.000003 -0.000181
29413 207 0.001776 0.000659 0.000197 -0.000423 -0.000006 -0.000005
29414 208 -0.000029 -0.000049 0.000116 -0.000010 0.000247 0.000002
29415 209 0.000269 0.000569 0.000181 0.000168 0.000001 0.000055
29416 126 127 128 129 130 131
29417 0 -0.001249 0.000177 0.000008 0.000019 -0.001016 0.000032
29418 1 0.000013 0.000003 -0.000731 -0.000001 0.000102 -0.004004
29419 2 0.000194 0.000111 0.000124 -0.000107 -0.001761 -0.000054
29420 3 -0.003909 0.003685 0.002367 0.000316 -0.019769 -0.055545
29421 4 -0.008510 0.005257 -0.003999 0.001427 -0.021148 -0.117324
29422 5 -0.006377 0.003658 -0.002329 0.000687 -0.016869 -0.078295
29423 6 -0.023387 0.000639 -0.027632 -0.000870 0.002642 0.093697
29424 7 0.008197 0.005308 0.060164 0.008425 0.040689 -0.104571
29425 8 0.001549 0.002169 0.030121 0.004320 0.023186 -0.043142
29426 9 0.056521 -0.009267 0.037450 -0.000717 0.013975 -0.088285
29427 10 -0.002261 -0.001478 0.029259 0.004571 0.060197 0.147913
29428 11 0.011997 -0.002466 0.024421 0.002586 0.037432 0.070656
29429 12 -0.005121 -0.001333 -0.013469 -0.002071 -0.001760 0.078608
29430 13 -0.002888 -0.005427 -0.045499 -0.007339 -0.024696 0.087127
29431 14 -0.002312 -0.003183 -0.028260 -0.004517 -0.014191 0.065521
29432 15 0.096876 -0.015078 0.119447 0.011468 0.070729 -0.225300
29433 16 -0.012076 -0.004687 -0.064203 -0.009813 -0.036792 0.121722
29434 17 0.010190 -0.005305 -0.012954 -0.002702 -0.005247 0.027756
29435 18 -0.010202 0.001178 -0.022491 -0.002382 -0.019502 0.004138
29436 19 0.006027 -0.002294 -0.011208 -0.001885 -0.017731 -0.027120
29437 20 0.001036 -0.000881 -0.010697 -0.001699 -0.014031 -0.014427
29438 21 -0.011146 0.000182 -0.026355 -0.003254 -0.017226 -0.013619
29439 22 -0.008919 0.007265 -0.014892 0.003754 -0.052261 0.129685
29440 23 -0.004766 0.002708 -0.015564 -0.001363 -0.032178 0.071576
29441 24 -0.205725 0.048939 -0.001999 0.023405 0.034636 -0.000369
29442 25 0.000081 0.000412 -0.035478 -0.000761 -0.001587 0.063106
29443 26 -0.101576 0.031396 -0.000003 0.006923 -0.003398 0.000267
29444 27 0.012165 0.007642 0.118768 0.020121 0.103474 -0.096325
29445 28 -0.021784 -0.000443 -0.123294 -0.019056 -0.147446 -0.118065
29446 29 -0.009894 0.002139 -0.032666 -0.004225 -0.050050 -0.096899
29447 30 -0.004383 -0.003821 -0.049786 -0.008431 -0.040874 0.043202
29448 31 0.008023 0.001589 0.053785 0.008579 0.057688 0.022478
29449 32 0.004234 -0.000656 0.014335 0.001810 0.020056 0.033975
29450 33 -0.006196 -0.002547 -0.049735 -0.008062 -0.045604 0.019069
29451 34 0.011941 -0.000877 0.053185 0.007802 0.064748 0.060368
29452 35 0.001715 -0.000843 0.000010 -0.000292 0.003570 0.019277
29453 36 -0.006104 -0.002893 -0.053420 -0.008793 -0.048399 0.024140
29454 37 0.009125 -0.000750 0.041292 0.006053 0.051293 0.052119
29455 38 0.007171 -0.001328 0.024316 0.003219 0.033935 0.052350
29456 39 -0.003832 0.004377 0.000086 0.000315 -0.020971 0.053921
29457 40 0.008582 -0.005308 -0.005906 -0.001650 0.021412 -0.114454
29458 41 -0.006363 0.003923 0.003886 0.000862 -0.017295 0.076476
29459 42 -0.023580 -0.000033 0.026992 0.000363 0.005531 -0.091762
29460 43 -0.008705 -0.006594 0.063801 -0.005781 -0.035533 -0.103767
29461 44 0.001848 0.002855 -0.032218 0.002998 0.020685 0.043076
29462 45 0.056827 -0.008616 -0.038652 -0.002401 0.010935 0.086993
29463 46 0.002125 0.001136 0.034460 -0.003193 -0.058703 0.144608
29464 47 0.012095 -0.002217 -0.027646 0.001440 0.035962 -0.069056
29465 48 -0.005159 -0.001695 0.013565 -0.001508 -0.000287 -0.076983
29466 49 0.003200 0.006578 -0.047518 0.005380 0.020488 0.085144
29467 50 -0.002528 -0.003969 0.029393 -0.003302 -0.011498 -0.064084
29468 51 0.097471 -0.013286 -0.127526 0.006185 0.060981 0.221847
29469 52 0.012492 0.006204 -0.067399 0.007038 0.030958 0.119146
29470 53 0.009948 -0.005833 0.013229 -0.002163 -0.003937 -0.027170
29471 54 -0.010483 0.000521 0.024278 -0.001426 -0.017724 -0.004346
29472 55 -0.005802 0.002600 -0.012735 0.001382 0.017159 -0.025766
29473 56 0.001025 -0.001011 0.011833 -0.001220 -0.013204 0.013758
29474 57 -0.011430 -0.000791 0.027598 -0.002190 -0.014759 0.013830
29475 58 0.008931 -0.008329 -0.020866 -0.004786 0.052614 0.129486
29476 59 -0.005018 0.003128 0.019500 -0.000546 -0.032158 -0.073805
29477 60 0.012901 0.009998 -0.128094 0.014907 0.093744 0.093596
29478 61 0.022255 0.002310 -0.134897 0.013382 0.137529 -0.114244
29479 62 -0.010124 0.001809 0.037833 -0.002688 -0.048402 0.095355
29480 63 -0.004717 -0.004939 0.053692 -0.006308 -0.036961 -0.042259
29481 64 -0.008275 -0.002554 0.058371 -0.006131 -0.053099 0.021670
29482 65 0.004365 -0.000480 -0.016589 0.001172 0.019501 -0.033589
29483 66 -0.006520 -0.003559 0.053827 -0.005884 -0.041644 -0.018425
29484 67 -0.012259 0.000041 0.058817 -0.005407 -0.060991 0.058686
29485 68 0.001659 -0.000943 -0.000237 -0.000352 0.003459 -0.018786
29486 69 -0.006406 -0.003977 0.057439 -0.006418 -0.043843 -0.023288
29487 70 -0.009354 0.000116 0.045733 -0.004188 -0.048401 0.050682
29488 71 0.007292 -0.001057 -0.027467 0.002076 0.032380 -0.051424
29489 72 0.001317 0.004653 -0.035481 0.004588 0.018877 0.055037
29490 73 -0.025111 -0.012566 0.201938 -0.022073 -0.161024 -0.039014
29491 74 -0.036265 -0.003639 0.200058 -0.019113 -0.195310 0.154994
29492 75 0.007425 0.009041 -0.101004 0.012145 0.069989 0.089624
29493 76 0.034411 -0.002692 -0.138277 0.011535 0.150365 -0.182520
29494 77 0.017727 0.000158 -0.084603 0.007645 0.085963 -0.079198
29495 78 0.016098 0.002843 -0.101370 0.010149 0.095558 -0.049973
29496 79 0.003697 0.012213 -0.101584 0.012925 0.058734 0.143061
29497 80 -0.023529 0.005221 0.086849 -0.006448 -0.111616 0.199369
29498 81 0.014873 0.008584 -0.132403 0.014654 0.105571 0.041081
29499 82 0.011577 -0.000483 -0.049059 0.004421 0.050372 -0.043195
29500 83 -0.030927 0.000917 0.138318 -0.012639 -0.143039 0.129554
29501 84 -0.011549 0.001442 0.041828 -0.003426 -0.046373 0.057335
29502 85 0.008303 -0.004879 -0.004349 -0.000884 0.020881 -0.087477
29503 86 0.042153 0.011530 -0.279412 0.028623 0.248645 -0.084221
29504 87 0.011989 0.005672 -0.096293 0.010442 0.077814 0.023201
29505 88 0.019621 0.005937 -0.139253 0.014582 0.123097 -0.021412
29506 89 0.016715 -0.009022 -0.026224 0.000090 0.064718 -0.219536
29507 90 0.025765 0.010076 -0.202343 0.021836 0.180516 -0.051452
29508 91 0.004120 0.001124 -0.021540 0.002060 0.018047 -0.002842
29509 92 -0.010668 -0.003307 0.064383 -0.006621 -0.056268 0.014882
29510 93 0.029742 0.005242 -0.176011 0.017041 0.168641 -0.125133
29511 94 0.007086 0.009464 -0.097629 0.012564 0.071832 0.076182
29512 95 0.007631 0.001917 -0.048489 0.004955 0.045425 -0.025362
29513 96 -0.022506 -0.014070 0.195731 -0.021736 -0.148701 -0.073433
29514 97 0.016536 0.010778 -0.146931 0.016452 0.109678 0.067804
29515 98 -0.010469 -0.003726 0.072130 -0.007245 -0.057394 -0.004338
29516 99 0.001124 0.003790 0.033950 0.006058 0.022211 -0.056563
29517 100 0.024113 0.008792 0.187846 0.030460 0.177160 -0.040558
29518 101 -0.035569 -0.000524 -0.183162 -0.027529 -0.210524 -0.159672
29519 102 0.015559 0.001279 0.092096 0.014280 0.102333 0.050977
29520 103 -0.003114 -0.009969 -0.095752 -0.017077 -0.067321 0.147195
29521 104 -0.023077 0.006058 -0.075927 -0.009955 -0.115937 -0.204398
29522 105 0.006815 0.007009 0.093937 0.016205 0.077706 -0.092179
29523 106 -0.033570 0.004365 -0.123040 -0.017134 -0.157890 -0.185463
29524 107 0.017306 -0.000983 0.076318 0.011131 0.091374 0.080485
29525 108 0.025259 0.006724 0.188309 0.030532 0.198111 0.055274
29526 109 -0.003597 -0.000700 -0.016573 -0.002492 -0.016592 -0.001796
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29533 116 0.007379 0.001197 0.044188 0.006960 0.048762 0.025572
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29565 148 0.000343 -0.000152 0.002071 -0.000629 0.000236 -0.004327
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29567 150 0.284392 -0.060028 0.002263 -0.038307 -0.023696 0.000120
29568 151 0.000031 -0.000039 0.000551 -0.000019 0.000036 -0.000745
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29571 154 0.000075 -0.000031 -0.000823 0.000036 -0.000035 0.000258
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29574 157 -0.000405 0.000045 0.005004 0.000535 -0.000126 -0.006550
29575 158 -0.214920 0.020764 -0.011714 0.310065 -0.053004 -0.000186
29576 159 -0.053976 0.014368 0.000791 -0.028492 0.014623 -0.000044
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29579 162 -0.230765 0.079792 0.010822 -0.336551 0.120408 0.000018
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29581 164 -0.016394 -0.006054 -0.004212 0.119195 -0.030016 -0.000053
29582 165 0.038358 -0.006923 0.000557 -0.013292 -0.000299 0.000035
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29584 167 0.028545 -0.005272 -0.000076 0.003198 -0.002353 -0.000026
29585 168 -0.001133 0.001674 0.001450 -0.038506 0.007595 0.000043
29586 169 0.000002 -0.000027 -0.000244 0.000125 -0.000025 -0.000352
29587 170 0.200745 -0.042592 -0.004380 0.123737 -0.038423 -0.000079
29588 171 0.000564 -0.011170 0.000520 -0.000798 0.001547 -0.000001
29589 172 0.119553 0.239634 -0.000577 0.006870 -0.026640 0.005919
29590 173 0.144379 0.450582 -0.003709 0.016166 -0.042096 0.012692
29591 174 0.000395 0.001534 0.000043 0.000034 -0.000093 -0.000006
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29594 177 0.000964 0.000222 0.000005 0.000017 -0.000260 0.000027
29595 178 0.000086 0.000139 0.001270 0.000012 0.000042 -0.000214
29596 179 0.020580 0.006230 0.000432 -0.000770 -0.002907 -0.000166
29597 180 -0.005852 -0.002378 -0.000112 0.000715 0.000458 -0.000013
29598 181 0.001701 0.002892 0.003626 -0.000071 -0.000055 -0.010557
29599 182 0.019734 0.006601 0.000433 -0.000848 -0.002759 -0.000165
29600 183 0.000394 0.001482 -0.000032 0.000020 -0.000071 -0.000007
29601 184 -0.034599 -0.014160 -0.000424 0.000690 0.004028 -0.000582
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29606 189 -0.005775 -0.001009 0.000104 0.000152 0.000831 -0.000957
29607 190 -0.012954 -0.031042 -0.002791 -0.001520 0.004332 0.001634
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29610 193 -0.178404 -0.225982 -0.010982 -0.005501 0.036793 0.008020
29611 194 -0.312063 -0.402669 -0.018763 -0.008873 0.062606 0.012020
29612 195 0.025710 -0.004482 0.000170 -0.003226 -0.001406 0.000012
29613 196 0.000084 0.000056 0.002201 0.000073 0.000217 -0.001012
29614 197 0.103362 -0.032466 0.000805 -0.007137 -0.011105 -0.000283
29615 198 -0.005860 -0.001176 -0.000100 0.000158 0.000938 0.000852
29616 199 0.012972 0.031153 -0.001481 0.001425 -0.004583 0.001561
29617 200 -0.021920 -0.054856 0.001949 -0.001698 0.005844 -0.000419
29618 201 0.023665 0.007563 -0.001076 0.000296 -0.006790 -0.004798
29619 202 0.177693 0.224800 0.000064 0.005211 -0.037277 0.006614
29620 203 -0.310579 -0.399961 -0.000772 -0.008439 0.062894 -0.009002
29621 204 0.000333 0.000446 0.000010 0.000077 -0.000637 -0.000045
29622 205 -0.000027 -0.000014 0.000825 -0.000004 -0.000093 0.001790
29623 206 -0.000990 0.000020 -0.000104 -0.000064 0.000755 -0.000012
29624 207 0.000196 -0.000107 -0.000040 0.000071 0.001587 0.000008
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29628 0 -0.002345 -0.000114 -0.000665 0.000026 -0.001789 0.000097
29629 1 -0.000025 0.000454 -0.000130 0.003194 0.000038 -0.000076
29630 2 0.002004 0.000033 0.000251 -0.000026 0.001389 -0.000079
29631 3 0.027027 0.004019 -0.000035 -0.048949 -0.143317 0.211130
29632 4 0.110536 -0.005629 0.002247 0.106256 0.185898 -0.173527
29633 5 0.066313 0.024032 0.020596 0.042806 0.069297 -0.052063
29634 6 -0.073026 -0.020466 -0.012392 -0.255212 -0.157950 -0.125577
29635 7 0.107100 0.008846 0.009260 -0.113884 -0.182604 0.174450
29636 8 0.044846 -0.002547 0.000186 -0.119831 -0.136826 0.075132
29637 9 0.083193 0.016762 0.010860 0.251189 0.173256 0.047482
29638 10 -0.121193 -0.006947 -0.009752 -0.070988 -0.115440 0.084587
29639 11 -0.052364 0.003297 -0.000681 0.019547 -0.024697 0.058689
29640 12 -0.080316 -0.003435 -0.006162 -0.023584 -0.025508 0.025163
29641 13 -0.082592 -0.010249 -0.009061 -0.018114 0.029380 -0.085813
29642 14 -0.063157 -0.007053 -0.006789 -0.014099 0.012786 -0.043896
29643 15 0.244064 0.021243 0.020496 -0.005159 -0.198058 0.302552
29644 16 -0.119068 -0.012311 -0.011299 -0.019634 0.056001 -0.128541
29645 17 -0.023436 -0.006217 -0.005252 -0.001385 0.000557 -0.014622
29646 18 -0.005631 -0.000857 0.000495 0.111172 0.161658 -0.117238
29647 19 0.024640 0.004656 0.003649 0.099084 0.075886 0.000193
29648 20 0.012289 0.003142 0.002675 0.076382 0.074697 -0.023467
29649 21 0.026321 -0.001813 0.002889 0.120094 0.186710 -0.167806
29650 22 -0.228442 0.015680 -0.008132 0.084215 0.023328 0.203750
29651 23 -0.119660 0.000723 -0.009232 0.069412 0.050518 0.073550
29652 24 0.041387 0.001560 0.010267 -0.000070 0.024397 -0.000804
29653 25 0.001008 -0.002416 0.000364 0.081836 -0.006295 -0.119768
29654 26 -0.040918 -0.000583 -0.003658 -0.000627 0.087113 -0.004226
29655 27 0.132955 0.052656 0.048400 -0.116498 -0.032341 -0.175243
29656 28 0.058642 0.122556 0.091348 -0.128930 -0.133546 0.021246
29657 29 0.089863 -0.233349 -0.168369 -0.065515 -0.062338 -0.008327
29658 30 -0.053926 -0.019258 -0.017531 0.026999 0.004511 0.046374
29659 31 -0.002010 -0.047159 -0.035002 0.032430 0.032592 -0.003713
29660 32 -0.031722 0.099837 0.072467 0.016042 0.015358 0.002405
29661 33 -0.033307 -0.025075 -0.020956 0.047233 0.029521 0.035895
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29664 36 -0.039756 -0.008029 -0.008561 0.048024 0.030444 0.035494
29665 37 -0.031717 -0.024237 -0.018727 0.030499 0.025581 0.005981
29666 38 -0.042861 0.072952 0.052156 0.022496 0.018558 0.008249
29667 39 0.027301 -0.003813 0.001059 0.051689 -0.166534 -0.196085
29668 40 -0.112273 -0.005956 -0.000797 0.109013 -0.204265 -0.155625
29669 41 0.067459 -0.016925 0.027142 -0.043847 0.075021 0.045828
29670 42 -0.074978 0.015976 -0.017981 0.256704 -0.138952 0.138221
29671 43 -0.110799 0.005474 -0.011442 -0.116583 0.200256 0.155418
29672 44 0.046651 0.002639 -0.000612 0.121750 -0.143131 -0.061602
29673 45 0.085607 -0.012678 0.015394 -0.253011 0.163282 -0.062227
29674 46 0.123968 -0.003856 0.012065 -0.072932 0.124262 0.074052
29675 47 -0.053556 -0.003273 -0.000043 -0.018911 -0.032139 -0.056305
29676 48 -0.081719 0.001324 -0.007011 0.023756 -0.028171 -0.022958
29677 49 0.083864 -0.006996 0.011606 -0.017278 -0.039680 -0.082411
29678 50 -0.064172 0.004655 -0.008569 0.013633 0.018059 0.042228
29679 51 0.249147 -0.013499 0.025710 0.009371 -0.233449 -0.281886
29680 52 0.121055 -0.008214 0.014343 -0.018138 -0.071280 -0.122194
29681 53 -0.023868 0.004406 -0.006826 0.001404 0.002377 0.014816
29682 54 -0.005951 0.000775 0.000399 -0.113749 0.173279 0.101557
29683 55 -0.024129 0.003421 -0.004930 0.099855 -0.073731 0.007580
29684 56 0.012268 -0.002263 0.003582 -0.077239 0.075756 0.016429
29685 57 0.027652 0.002558 0.002546 -0.122982 0.204147 0.150134
29686 58 0.234896 0.018263 0.003638 0.084540 0.002216 0.206006
29687 59 -0.126707 -0.004138 -0.008951 -0.070268 0.040084 -0.080505
29688 60 0.134112 -0.035537 0.061751 0.115748 -0.009983 0.176451
29689 61 -0.060540 0.089785 -0.124803 -0.130621 0.134097 0.008913
29690 62 0.091480 0.172544 -0.229883 0.066470 -0.060068 0.014379
29691 63 -0.054704 0.013017 -0.022361 -0.027157 -0.001283 -0.046934
29692 64 0.002451 -0.034527 0.047628 0.032805 -0.032606 -0.000563
29693 65 -0.032339 -0.073589 0.098709 -0.016352 0.014708 -0.004008
29694 66 -0.033453 0.017614 -0.027416 -0.047302 0.024531 -0.038204
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29696 68 -0.020737 -0.045530 0.060590 -0.013710 0.009060 -0.007185
29697 69 -0.039758 0.004991 -0.010409 -0.048012 0.025471 -0.037671
29698 70 0.032524 -0.017517 0.025376 0.030778 -0.024620 0.007941
29699 71 -0.043834 -0.053774 0.070897 -0.022733 0.016764 -0.010687
29700 72 0.063843 0.029921 -0.036307 0.061551 -0.042956 0.030461
29701 73 -0.099455 -0.049748 0.058931 -0.114801 0.072306 -0.071607
29702 74 0.093691 0.054767 -0.070239 0.062765 -0.040832 0.039341
29703 75 0.122098 0.019621 -0.015799 0.120086 -0.039281 0.136407
29704 76 -0.137609 -0.162253 0.215339 -0.054574 0.053812 0.005490
29705 77 -0.052665 -0.081431 0.109402 -0.009747 0.018188 0.015846
29706 78 -0.017175 -0.042974 0.059604 -0.011385 0.036427 0.040986
29707 79 0.165546 -0.036891 0.063579 0.158539 -0.073441 0.137242
29708 80 0.162993 0.045894 -0.053447 0.130604 -0.102840 0.044511
29709 81 0.085429 0.001982 0.007065 0.103998 -0.020881 0.140019
29710 82 -0.019546 0.068412 -0.093767 -0.024883 0.016418 -0.007209
29711 83 0.063912 -0.200839 0.276166 0.074228 -0.045103 0.033661
29712 84 0.038706 -0.048392 0.068772 0.054944 -0.027429 0.040452
29713 85 -0.076807 0.099031 -0.141730 -0.123741 0.063736 -0.094006
29714 86 0.001484 -0.003268 0.008716 0.046920 -0.012800 0.053828
29715 87 0.055367 0.026027 -0.029971 0.041818 -0.007980 0.058836
29716 88 0.029219 0.059069 -0.075766 0.021249 0.016363 0.065168
29717 89 -0.195435 0.072782 -0.112487 -0.201524 0.137172 -0.103101
29718 90 0.017341 0.156422 -0.212936 -0.122383 0.139705 0.032541
29719 91 -0.003327 -0.150816 0.207422 0.033045 -0.002172 0.047503
29720 92 0.003456 0.181125 -0.249808 -0.030692 -0.011633 -0.065141
29721 93 -0.081120 -0.166377 0.223914 -0.119826 0.137078 0.027820
29722 94 0.119012 0.210330 -0.278256 0.030533 0.017626 0.081552
29723 95 -0.011619 -0.023490 0.031860 -0.022904 0.029333 0.009906
29724 96 -0.122190 0.004550 -0.015089 -0.055766 0.002248 -0.088622
29725 97 0.107878 0.059052 -0.073454 0.056548 -0.020486 0.061465
29726 98 -0.011879 0.170727 -0.234988 -0.039174 0.013707 -0.037536
29727 99 0.063398 -0.039181 -0.025672 -0.061334 -0.047144 -0.026838
29728 100 0.100315 -0.064238 -0.040580 -0.114970 -0.082096 -0.066226
29729 101 0.091069 -0.075461 -0.053172 -0.062692 -0.047671 -0.031826
29730 102 -0.016203 0.059268 0.044712 0.010742 0.031664 -0.044830
29731 103 -0.163720 -0.054172 -0.049300 0.158380 0.091659 0.129623
29732 104 0.159908 -0.060689 -0.038810 -0.129833 -0.110403 -0.032562
29733 105 0.121017 -0.023331 -0.009289 -0.120335 -0.057045 -0.132223
29734 106 0.134026 -0.219801 -0.158122 -0.053325 -0.053214 0.010393
29735 107 -0.051012 0.111121 0.080955 0.009184 0.016491 -0.018298
29736 108 0.017600 -0.212770 -0.155512 0.121938 0.136362 -0.043877
29737 109 0.003739 -0.206558 -0.153251 0.032513 0.007322 0.047265
29738 110 0.003715 -0.248136 -0.184722 0.030238 -0.004953 0.066952
29739 111 -0.122324 -0.008315 -0.013215 0.057934 0.014669 0.089858
29740 112 -0.108097 0.079425 0.052560 0.059238 0.029974 0.061617
29741 113 -0.014369 -0.233852 -0.173917 0.040851 0.019228 0.039243
29742 114 -0.079965 0.225664 0.165289 0.118462 0.134442 -0.038410
29743 115 -0.117712 0.283074 0.203254 0.029483 -0.008243 0.083081
29744 116 -0.010905 0.032222 0.023614 0.022561 0.028390 -0.013063
29745 117 0.085081 0.000251 0.007359 -0.104358 -0.038805 -0.137809
29746 118 0.018943 0.094056 0.069544 -0.024874 -0.017739 -0.005256
29747 119 0.061819 0.273044 0.202422 -0.073976 -0.049904 -0.028818
29748 120 0.055152 -0.033748 -0.020774 -0.042087 -0.015486 -0.058309
29749 121 -0.029766 0.077086 0.053050 0.021888 -0.007931 0.066412
29750 122 -0.192193 -0.100193 -0.082716 0.200364 0.150756 0.090714
29751 123 0.037816 0.065861 0.050314 -0.054507 -0.032577 -0.037531
29752 124 0.075613 0.134965 0.104030 -0.123181 -0.075769 -0.087964
29753 125 0.003904 0.010490 0.011416 -0.047470 -0.020449 -0.051933
29754 126 0.004286 -0.000071 0.001242 0.004768 0.002891 0.001159
29755 127 -0.000983 -0.000330 0.000145 -0.005387 0.000774 -0.001505
29756 128 -0.002069 0.000165 -0.000556 0.001131 -0.001795 0.001207
29757 129 0.004337 0.000484 0.001187 -0.004801 0.002667 -0.001411
29758 130 0.001055 -0.000323 0.000015 -0.005352 -0.000991 -0.001490
29759 131 -0.002031 -0.000296 -0.000457 -0.001042 -0.001835 -0.001193
29760 132 -0.000779 -0.000017 -0.000285 -0.001109 -0.000579 -0.000811
29761 133 0.001479 0.000088 -0.000006 0.001906 0.000639 -0.001117
29762 134 0.001561 -0.000050 0.000136 0.000390 0.001072 -0.001660
29763 135 -0.000793 -0.000066 -0.000268 0.001119 -0.000440 0.000846
29764 136 -0.001512 0.000082 -0.000023 0.001928 -0.000773 -0.001061
29765 137 0.001553 0.000085 0.000108 -0.000413 0.001244 0.001572
29766 138 0.041583 0.000757 0.004676 -0.000141 0.059745 -0.002883
29767 139 -0.000026 -0.000270 0.000032 -0.005041 0.000076 0.000616
29768 140 0.033363 0.000407 0.002382 -0.000032 0.036807 -0.001794
29769 141 0.005640 0.000223 0.001444 -0.000018 -0.005414 0.000234
29770 142 0.000012 0.000072 -0.000013 0.001545 -0.000037 -0.000482
29771 143 0.001289 -0.000065 -0.000459 0.000065 -0.019889 0.000921
29772 144 -0.006341 -0.000130 -0.000839 -0.000035 0.021034 -0.000936
29773 145 0.000010 0.000182 -0.000020 0.005090 -0.000067 -0.001696
29774 146 0.002662 -0.000001 -0.000032 0.000066 -0.023747 0.001130
29775 147 -0.055407 0.000437 0.003877 -0.001113 0.182905 -0.008839
29776 148 -0.000014 -0.001055 0.000149 -0.023200 0.000058 0.007803
29777 149 0.017692 -0.000185 -0.001541 0.000407 -0.073401 0.003564
29778 150 -0.007513 -0.000657 -0.004381 0.000184 -0.035671 0.001634
29779 151 -0.000045 -0.001492 0.000225 -0.029918 -0.000081 0.002128
29780 152 -0.003126 -0.000086 -0.000536 -0.000199 0.076398 -0.003662
29781 153 -0.003657 -0.000079 -0.000460 -0.000022 -0.018767 0.000820
29782 154 0.000011 0.000269 -0.000039 0.006062 -0.000086 -0.001569
29783 155 -0.004599 -0.000092 -0.000567 0.000043 -0.034565 0.001585
29784 156 -0.017257 0.000188 0.001631 0.000216 -0.105981 0.005194
29785 157 -0.000221 -0.002118 0.000332 -0.022025 -0.000233 0.000503
29786 158 -0.016528 0.000150 0.001275 0.000282 -0.111199 0.005439
29787 159 0.006011 0.000177 0.001081 -0.000037 0.026197 -0.001195
29788 160 0.000019 -0.000009 0.000006 0.000287 -0.000022 -0.000537
29789 161 0.000546 0.000142 0.000980 0.000014 -0.006008 0.000307
29790 162 0.034231 0.000727 0.004500 0.000398 -0.021570 0.001200
29791 163 0.000012 0.000028 -0.000003 -0.001751 -0.000058 -0.000817
29792 164 -0.008618 -0.000033 -0.000103 -0.000119 0.007924 -0.000392
29793 165 0.000222 -0.000052 -0.000353 0.000036 -0.005227 0.000230
29794 166 -0.000008 -0.000038 0.000007 -0.000776 0.000023 0.000241
29795 167 0.001255 -0.000011 -0.000075 -0.000001 0.015054 -0.000666
29796 168 0.001429 -0.000045 -0.000319 0.000030 0.008014 -0.000376
29797 169 0.000035 -0.000133 0.000033 0.000336 0.000026 0.001011
29798 170 -0.004730 -0.000022 -0.000025 0.000005 -0.045774 0.002142
29799 171 0.001267 0.000140 0.000015 0.001005 -0.002009 0.001235
29800 172 -0.025340 -0.000776 -0.001529 -0.019678 -0.002193 0.004386
29801 173 -0.047760 -0.001741 -0.002977 -0.043618 0.002921 0.006702
29802 174 0.000092 -0.000014 0.000052 -0.000493 0.000472 0.000204
29803 175 -0.001062 0.000084 0.000005 0.009976 -0.002215 -0.003196
29804 176 -0.005860 -0.000213 -0.000339 0.009665 0.003130 -0.006736
29805 177 -0.000296 -0.000023 -0.000078 0.000044 -0.000434 -0.000055
29806 178 0.000038 0.000111 -0.000031 -0.007015 0.000538 0.006531
29807 179 -0.001542 -0.000063 -0.000231 -0.000080 -0.002584 0.000147
29808 180 0.000746 0.000018 0.000101 -0.000048 0.000573 0.000047
29809 181 0.000001 -0.000711 -0.000038 -0.006775 -0.000736 0.005775
29810 182 -0.001422 -0.000061 -0.000230 -0.000080 -0.002575 0.000151
29811 183 0.000154 0.000010 0.000067 0.000564 0.000309 -0.000335
29812 184 0.000854 0.000133 -0.000015 0.009899 0.002474 -0.003296
29813 185 -0.006062 0.000130 -0.000387 -0.009763 0.003880 0.006607
29814 186 0.001021 0.000008 -0.000072 -0.001640 -0.001489 -0.000057
29815 187 0.026575 -0.000182 0.001679 -0.019041 0.000538 0.003607
29816 188 -0.050472 0.000727 -0.003319 0.042234 0.007136 -0.005609
29817 189 0.000338 0.000004 0.000155 -0.001546 0.002243 0.000693
29818 190 0.005681 -0.000093 0.000377 0.014698 -0.000455 -0.004800
29819 191 0.006444 -0.000351 0.000566 0.003101 -0.000694 -0.004084
29820 192 -0.002988 -0.000394 -0.000665 0.007723 -0.013574 -0.001686
29821 193 0.034325 0.000709 0.002042 0.062253 0.007683 -0.000518
29822 194 0.056328 0.000965 0.003491 0.085363 0.015604 0.004445
29823 195 -0.000768 -0.000104 -0.000755 0.000131 -0.016255 0.000722
29824 196 0.000145 -0.000134 0.000083 -0.050383 -0.001275 0.009198
29825 197 0.000931 -0.000022 0.000060 -0.000092 -0.013808 0.000797
29826 198 0.000569 0.000114 0.000235 0.001142 0.001463 -0.000336
29827 199 -0.005657 -0.000139 -0.000357 0.014471 0.000521 -0.004414
29828 200 0.005889 0.000529 0.000472 -0.002790 0.000656 0.003698
29829 201 -0.004701 -0.000623 -0.001373 -0.004064 -0.007689 -0.002509
29830 202 -0.034536 0.000019 -0.002356 0.061471 -0.001679 0.000751
29831 203 0.056090 0.000289 0.003898 -0.084057 0.006544 -0.006849
29832 204 -0.000451 0.000072 0.000284 -0.000016 0.001784 -0.000101
29833 205 0.000020 -0.002554 0.000391 -0.003888 -0.000000 0.000098
29834 206 -0.001414 0.000439 0.002613 -0.000003 -0.002827 0.000122
29835 207 0.001315 -0.000019 -0.000102 0.000012 -0.000833 0.000063
29836 208 -0.000005 0.000304 -0.000005 -0.000195 -0.000047 -0.000753
29837 209 0.000585 -0.000016 0.000097 0.000002 0.000244 -0.000007
29838 138 139 140 141 142 143
29839 0 -0.001516 0.000392 -0.000003 -0.000005 -0.003563 -0.000011
29840 1 -0.000022 0.000001 0.000637 -0.001251 -0.000012 0.001795
29841 2 0.000336 0.000506 0.000004 0.000025 -0.002602 0.000001
29842 3 0.165435 0.019275 -0.013821 -0.093188 -0.090814 0.000194
29843 4 -0.054032 0.053096 -0.044471 -0.149685 -0.179412 -0.007327
29844 5 0.004463 0.034537 -0.028459 -0.108869 -0.125723 -0.003935
29845 6 -0.194411 0.000035 -0.011900 -0.113072 -0.193729 -0.005137
29846 7 0.114862 0.003020 -0.007664 -0.073468 -0.081651 -0.002498
29847 8 0.026282 -0.001504 -0.000516 -0.072199 -0.086742 -0.001726
29848 9 0.121020 -0.009826 0.018915 0.131895 0.195734 0.004753
29849 10 0.016029 -0.041688 0.037134 0.122592 0.155859 0.007182
29850 11 0.035293 -0.027210 0.027624 0.108290 0.138412 0.006314
29851 12 -0.017184 -0.023320 0.013454 0.073206 0.085930 0.000464
29852 13 -0.094769 -0.008540 0.004036 0.026077 0.011209 -0.000986
29853 14 -0.057376 -0.009696 0.005291 0.030354 0.024842 -0.000599
29854 15 0.260697 -0.013803 0.036302 0.050688 0.074403 0.013177
29855 16 -0.135816 -0.010138 0.002781 0.027780 0.009340 -0.002486
29856 17 -0.024812 -0.008127 0.006489 0.036282 0.032608 0.001016
29857 18 -0.045560 0.011756 -0.010169 -0.000562 -0.000083 -0.001589
29858 19 0.041475 -0.002927 0.011297 0.060307 0.084438 0.004435
29859 20 0.013154 0.000864 0.004273 0.032134 0.045582 0.001950
29860 21 -0.068072 0.013615 -0.007344 0.001294 0.000472 -0.000052
29861 22 0.097155 0.005719 -0.016453 0.047284 0.074009 -0.008301
29862 23 0.038608 0.002062 -0.009182 0.024888 0.039261 -0.004196
29863 24 0.114637 -0.017278 0.000041 -0.000400 0.081689 0.000061
29864 25 -0.000002 0.000040 0.030354 0.019048 0.000172 -0.001905
29865 26 -0.041009 0.046602 -0.000081 -0.000230 0.055728 -0.000004
29866 27 -0.190861 -0.039505 0.034464 0.122096 0.107714 0.002870
29867 28 -0.059057 -0.043769 0.036103 0.121736 0.124444 0.003210
29868 29 -0.058003 -0.030237 0.025624 0.092620 0.093382 0.002187
29869 30 0.041525 0.003257 -0.003542 -0.007586 -0.000789 -0.000312
29870 31 0.018238 0.011765 -0.009469 -0.033025 -0.032032 -0.000614
29871 32 0.015940 0.007660 -0.006429 -0.023264 -0.022615 -0.000477
29872 33 0.050885 0.015264 -0.013556 -0.045802 -0.043520 -0.001503
29873 34 0.025378 0.009091 -0.007019 -0.023886 -0.022129 -0.000185
29874 35 0.014626 0.004818 -0.003667 -0.012885 -0.011270 0.000017
29875 36 0.050053 0.014329 -0.012717 -0.041404 -0.038006 -0.001394
29876 37 0.020976 0.008737 -0.006977 -0.023606 -0.021968 -0.000245
29877 38 0.022686 0.009630 -0.008072 -0.029539 -0.029911 -0.000658
29878 39 0.165790 0.019500 0.014893 0.093783 -0.090003 -0.000950
29879 40 0.054673 -0.052931 -0.043582 -0.150990 0.177563 -0.007518
29880 41 0.004082 0.034500 0.028292 0.109849 -0.124405 0.003865
29881 42 -0.195524 0.000223 0.011828 0.114797 -0.192383 0.004860
29882 43 -0.115141 -0.003248 -0.008646 -0.073765 0.080730 -0.001917
29883 44 0.026175 -0.001310 0.000997 0.072836 -0.085948 0.001439
29884 45 0.121853 -0.010043 -0.019191 -0.133548 0.194264 -0.004265
29885 46 -0.016334 0.041559 0.036611 0.123572 -0.154126 0.007273
29886 47 0.035754 -0.027201 -0.027380 -0.109347 0.137042 -0.006282
29887 48 -0.016966 -0.023295 -0.013748 -0.073742 0.085030 0.000156
29888 49 0.095151 0.008559 0.004488 0.025965 -0.010886 -0.001239
29889 50 -0.057497 -0.009702 -0.005582 -0.030439 0.024478 0.000832
29890 51 0.261711 -0.013816 -0.033320 -0.052311 0.074364 -0.015796
29891 52 0.136243 0.010170 0.003628 0.027578 -0.009033 -0.003095
29892 53 -0.025219 -0.008152 -0.006388 -0.036507 0.032151 -0.001171
29893 54 -0.045624 0.011596 0.009613 0.000589 -0.000040 0.001745
29894 55 -0.041931 0.003076 0.010984 0.061163 -0.083876 0.004802
29895 56 0.013245 0.000727 -0.004539 -0.032581 0.045373 -0.001831
29896 57 -0.068531 0.013354 0.006742 -0.001398 0.000671 -0.000064
29897 58 -0.098742 -0.005955 -0.015624 0.047205 -0.072722 -0.010117
29898 59 0.040027 0.002186 0.008898 -0.024851 0.038767 0.005283
29899 60 -0.191681 -0.039614 -0.034755 -0.123034 0.106649 -0.002629
29900 61 0.059501 0.043917 0.036010 0.123120 -0.123871 0.003125
29901 62 -0.058391 -0.030341 -0.025781 -0.093888 0.092897 -0.002084
29902 63 0.042419 0.003555 0.003769 0.008436 -0.001965 0.000319
29903 64 -0.018663 -0.011931 -0.009516 -0.033670 0.032383 -0.000551
29904 65 0.016118 0.007721 0.006520 0.023757 -0.022700 0.000442
29905 66 0.051126 0.015273 0.013535 0.046131 -0.043021 0.001457
29906 67 -0.025624 -0.009149 -0.007063 -0.024169 0.022127 -0.000110
29907 68 0.014931 0.004901 0.003782 0.013420 -0.011659 -0.000062
29908 69 0.050076 0.014290 0.012669 0.041628 -0.037455 0.001370
29909 70 -0.020777 -0.008757 -0.006973 -0.023750 0.021825 -0.000204
29910 71 0.023378 0.009723 0.008187 0.030142 -0.029979 0.000592
29911 72 -0.052731 -0.019716 -0.017126 -0.057624 0.055272 -0.001469
29912 73 0.103651 0.033916 0.030437 0.097710 -0.090948 0.003389
29913 74 -0.082757 -0.036197 -0.029797 -0.119420 0.124277 -0.002095
29914 75 -0.169182 -0.043435 -0.038219 -0.136535 0.124659 -0.003785
29915 76 0.024781 0.011291 0.008270 0.024076 -0.013704 -0.000758
29916 77 -0.004419 0.002495 0.001401 0.004715 -0.003673 -0.000558
29917 78 -0.019776 0.008690 0.006752 0.026282 -0.033706 0.000293
29918 79 -0.172883 -0.041928 -0.036104 -0.117118 0.098639 -0.003018
29919 80 -0.099127 -0.042686 -0.035582 -0.121749 0.120229 -0.002393
29920 81 -0.166292 -0.040668 -0.035753 -0.132083 0.122409 -0.003267
29921 82 0.010793 0.000687 -0.000869 -0.007622 0.012168 -0.001132
29922 83 -0.046339 -0.008829 -0.004695 -0.008128 -0.001343 0.001616
29923 84 -0.059333 -0.016702 -0.013002 -0.047740 0.043963 -0.000256
29924 85 0.135324 0.041275 0.034185 0.123986 -0.117693 0.002410
29925 86 -0.051856 -0.006684 -0.005951 -0.010868 0.003386 -0.000308
29926 87 -0.063244 -0.013203 -0.012996 -0.042621 0.036638 -0.001954
29927 88 -0.061074 -0.007638 -0.007810 -0.026203 0.018969 -0.000976
29928 89 0.170905 0.060645 0.052601 0.176664 -0.165832 0.005251
29929 90 0.047192 0.051847 0.041439 0.154157 -0.164781 0.003393
29930 91 -0.043249 -0.007248 -0.006037 -0.017396 0.017722 -0.001173
29931 92 0.050521 0.006183 0.005402 0.014292 -0.019604 0.001941
29932 93 0.064603 0.055056 0.044643 0.167433 -0.169048 0.002790
29933 94 -0.080965 -0.015457 -0.014003 -0.048676 0.052975 -0.002586
29934 95 0.009219 0.009520 0.007690 0.028398 -0.026079 0.000190
29935 96 0.082472 0.011741 0.011684 0.038825 -0.029356 0.000718
29936 97 -0.072863 -0.020209 -0.018322 -0.068583 0.064405 -0.001231
29937 98 0.037456 0.004797 0.004320 0.013705 -0.002874 -0.000512
29938 99 -0.053027 -0.019737 0.017193 0.057253 0.055777 0.001534
29939 100 -0.104741 -0.034195 0.030815 0.097740 0.092678 0.003430
29940 101 -0.079680 -0.035783 0.029192 0.116681 0.123742 0.002479
29941 102 -0.020021 0.008643 -0.006785 -0.025781 -0.033699 -0.000377
29942 103 0.171546 0.041897 -0.036006 -0.116193 -0.099876 -0.003124
29943 104 -0.096927 -0.042626 0.035526 0.120298 0.121244 0.002633
29944 105 -0.168307 -0.043295 0.037908 0.134996 0.125438 0.003980
29945 106 -0.025133 -0.011167 0.008165 0.023691 0.013295 -0.000823
29946 107 -0.004851 0.002380 -0.001294 -0.004320 -0.003232 0.000556
29947 108 0.048560 0.052335 -0.042103 -0.155239 -0.168796 -0.003575
29948 109 0.042783 0.007006 -0.005780 -0.016952 -0.017225 -0.001119
29949 110 0.050708 0.006046 -0.005150 -0.014538 -0.019805 -0.001803
29950 111 0.084008 0.012686 -0.012395 -0.041157 -0.033762 -0.000802
29951 112 0.075419 0.021480 -0.019311 -0.071751 -0.070402 -0.001397
29952 113 0.039456 0.005962 -0.005179 -0.016422 -0.008046 0.000453
29953 114 0.066639 0.055971 -0.045156 -0.168345 -0.175129 -0.002924
29954 115 0.081161 0.015334 -0.013353 -0.047736 -0.053199 -0.002472
29955 116 0.008841 0.009426 -0.007698 -0.027940 -0.025938 -0.000250
29956 117 -0.165520 -0.040653 0.035579 0.131325 0.124101 0.003642
29957 118 -0.010144 -0.000532 -0.001000 -0.008432 -0.013388 -0.001080
29958 119 -0.045198 -0.008607 0.004546 0.007104 -0.002729 -0.001453
29959 120 -0.063404 -0.013332 0.013089 0.042837 0.037881 0.001915
29960 121 0.060705 0.007632 -0.007702 -0.025783 -0.019194 -0.001002
29961 122 0.170816 0.060772 -0.052874 -0.176381 -0.168742 -0.005329
29962 123 -0.058636 -0.016551 0.012810 0.047097 0.043922 0.000466
29963 124 -0.134557 -0.041187 0.034071 0.123238 0.118934 0.002782
29964 125 -0.050802 -0.006466 0.005773 0.009404 0.001697 0.000256
29965 126 0.003373 -0.000480 0.001935 0.000908 0.003565 0.001069
29966 127 0.002630 -0.001169 -0.001022 -0.003100 0.006601 -0.000519
29967 128 0.000322 -0.000157 0.000043 0.002307 0.000932 0.000135
29968 129 0.003367 -0.000488 -0.001941 -0.000900 0.003625 -0.001041
29969 130 -0.002639 0.001162 -0.001023 -0.002987 -0.006618 -0.000518
29970 131 0.000208 -0.000175 -0.000036 -0.002262 0.000970 -0.000143
29971 132 -0.001661 0.000385 -0.001004 -0.000317 -0.002390 -0.000607
29972 133 -0.003201 0.001126 -0.000300 -0.000207 -0.006223 -0.000030
29973 134 -0.002543 0.000836 -0.000382 -0.001368 -0.004690 -0.000072
29974 135 -0.001690 0.000378 0.001005 0.000341 -0.002418 0.000604
29975 136 0.003200 -0.001140 -0.000301 -0.000276 0.006251 -0.000021
29976 137 -0.002517 0.000833 0.000366 0.001400 -0.004659 0.000073
29977 138 0.053513 -0.279874 -0.000244 0.000539 -0.074078 0.001560
29978 139 0.000164 -0.000245 -0.000672 -0.001549 0.000117 -0.001401
29979 140 0.031300 -0.204428 -0.000154 0.000426 -0.064072 0.001214
29980 141 0.000341 0.090215 0.000076 -0.000277 0.058266 0.000442
29981 142 -0.000020 0.000075 0.000214 0.000712 0.000024 0.000133
29982 143 -0.014939 0.117071 0.000121 -0.000287 0.051315 0.000242
29983 144 0.005437 -0.111440 -0.000102 0.000314 -0.067433 -0.001053
29984 145 -0.000001 0.000041 0.000989 0.001790 0.000042 -0.000153
29985 146 -0.011077 0.094880 0.000086 -0.000212 0.033698 0.000131
29986 147 0.090083 -0.483325 -0.000641 0.000696 -0.033090 0.004316
29987 148 -0.000139 0.000610 -0.004780 -0.008633 -0.000030 0.002127
29988 149 -0.037425 0.211120 0.000267 -0.000333 0.024243 -0.001516
29989 150 -0.040717 0.092419 0.000113 -0.000065 0.007765 -0.000041
29990 151 0.000080 -0.000252 -0.005303 -0.011832 -0.000141 -0.001102
29991 152 0.033344 -0.342065 -0.000364 0.000803 -0.120851 0.000212
29992 153 -0.010838 0.086222 0.000084 -0.000227 0.046986 0.000873
29993 154 -0.000056 0.000267 0.000168 0.002043 0.000126 -0.000444
29994 155 -0.019836 0.132453 0.000156 -0.000316 0.048466 0.000516
29995 156 -0.019150 0.318343 0.000404 -0.000655 0.056633 -0.003403
29996 157 0.000196 0.000091 -0.002923 -0.007650 -0.000151 -0.000380
29997 158 -0.028107 0.336505 0.000433 -0.000685 0.056376 -0.003255
29998 159 0.020475 -0.153101 -0.000151 0.000372 -0.071204 -0.000458
29999 160 0.000025 -0.000101 0.000334 0.000152 -0.000049 0.000067
30000 161 0.001243 0.060328 0.000057 -0.000177 0.032301 0.000019
30001 162 0.002134 0.250807 0.000196 -0.000605 0.108981 -0.001699
30002 163 -0.000025 0.000017 0.000560 -0.001790 0.000015 0.001531
30003 164 0.006658 -0.063073 -0.000051 0.000123 -0.023726 0.000389
30004 165 -0.004643 0.028892 0.000032 -0.000067 0.014377 0.000197
30005 166 0.000016 -0.000073 -0.000116 -0.000217 -0.000041 0.000005
30006 167 0.010849 -0.118685 -0.000104 0.000335 -0.068362 -0.001013
30007 168 0.000503 -0.015412 -0.000008 0.000053 -0.009226 -0.000461
30008 169 -0.000054 0.000104 -0.000333 -0.000473 0.000003 -0.000113
30009 170 -0.010998 0.085066 0.000073 -0.000221 0.041754 0.002037
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30027 188 -0.008301 0.012841 0.244243 -0.132415 0.002438 -0.181762
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30103 53 -0.001247 0.018994 -0.016081 0.006527 -0.013143 0.024578
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30107 57 -0.000979 0.034282 -0.020225 0.021182 -0.042827 0.060967
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30134 84 -0.001233 -0.036098 0.041593 -0.012704 0.062934 0.035359
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30159 109 0.000359 0.010716 0.006033 0.021055 0.009789 -0.006219
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30161 111 0.001100 0.016401 -0.003001 0.252235 0.098648 -0.076516
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30163 113 0.000466 0.032742 0.013649 0.168787 0.072995 -0.061025
30164 114 0.005238 0.022271 0.001093 0.337818 0.142685 -0.123810
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30212 162 -0.236465 0.000625 0.001735 0.001395 0.002171 0.001653
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30252 202 0.004034 -0.002047 -0.001062 -0.001878 0.000594 -0.004448
30253 203 -0.006966 0.000271 0.002101 0.000785 0.001686 -0.000110
30254 204 -0.000184 -0.000103 -0.000076 -0.001381 -0.002389 -0.000422
30255 205 0.000012 -0.000436 0.000095 -0.000377 0.000444 -0.001339
30256 206 -0.000151 -0.000059 -0.000229 -0.000088 -0.000121 -0.000065
30257 207 0.000192 0.000123 0.000124 0.001365 0.002386 0.000488
30258 208 -0.000005 0.000073 -0.000022 -0.000090 -0.000021 0.000368
30259 209 0.000036 0.000000 0.000051 -0.000106 -0.000212 -0.000055
30260 150 151 152 153 154 155
30261 0 -0.002696 -0.000010 0.000030 -0.000002 -0.000113 0.000023
30262 1 -0.000142 -0.000183 -0.000183 0.000481 0.000000 0.000093
30263 2 0.000416 0.000020 -0.000041 0.000003 -0.000084 0.000040
30264 3 -0.067066 0.006736 0.000064 0.003007 -0.002805 0.000055
30265 4 0.029967 -0.005992 0.000131 -0.003096 0.000518 0.000011
30266 5 0.002085 -0.001187 0.000032 -0.001343 -0.000426 0.000064
30267 6 -0.035149 -0.004328 0.000707 -0.001008 -0.006434 0.000105
30268 7 0.093132 0.006457 -0.001569 -0.005806 -0.001311 -0.000255
30269 8 0.043088 0.002877 -0.000701 -0.006942 -0.003091 -0.000056
30270 9 0.067594 0.001257 -0.000759 -0.003392 0.005340 -0.000272
30271 10 -0.050928 -0.001055 0.000741 0.003416 0.000318 -0.000030
30272 11 -0.012911 -0.001128 0.000271 0.002015 0.001485 -0.000050
30273 12 0.111719 0.007469 -0.001748 -0.005262 0.005871 -0.000230
30274 13 0.007985 0.001217 -0.000109 0.000252 -0.001868 0.000195
30275 14 0.027349 0.002194 -0.000406 -0.000926 0.000137 0.000036
30276 15 -0.406416 -0.039709 0.006890 0.021348 -0.013025 -0.000106
30277 16 0.059220 0.005678 -0.000953 -0.002873 -0.000771 -0.000048
30278 17 -0.044965 -0.004749 0.000867 0.004200 -0.001948 0.000482
30279 18 -0.032229 -0.005231 0.000801 0.003503 -0.001823 0.000257
30280 19 -0.106306 -0.004243 0.001281 0.006321 0.001232 -0.000030
30281 20 -0.066564 -0.003457 0.000893 0.004098 0.000420 0.000034
30282 21 -0.109883 -0.010526 0.001967 0.007401 -0.003574 0.000299
30283 22 0.341269 0.022999 -0.004990 -0.012547 0.011315 0.000025
30284 23 0.164975 0.010800 -0.002383 -0.006084 0.004164 0.000104
30285 24 0.010738 0.000552 -0.000590 0.000009 0.002913 -0.000040
30286 25 0.001104 -0.001800 -0.001512 -0.015959 0.000023 0.000013
30287 26 -0.016317 -0.001129 0.001320 0.000030 0.022009 -0.000036
30288 27 -0.000368 0.000144 -0.000120 -0.000083 0.000094 0.000021
30289 28 -0.004148 0.003078 -0.000177 0.000709 0.000005 -0.000217
30290 29 -0.001148 0.003777 -0.000282 0.000398 0.000186 -0.000021
30291 30 0.017611 -0.073737 0.006354 -0.000412 0.000269 0.000024
30292 31 0.005577 -0.037644 0.003283 -0.000194 0.000112 -0.000588
30293 32 0.003816 -0.022268 0.002045 -0.000101 -0.000062 0.001378
30294 33 -0.000863 -0.015075 0.001260 0.000094 -0.000157 0.000866
30295 34 -0.002597 0.011460 -0.000899 0.000269 -0.000355 0.001184
30296 35 0.013201 0.071960 -0.005891 -0.000104 0.000005 0.000158
30297 36 0.002900 0.002473 -0.000170 -0.000045 0.000000 -0.000860
30298 37 -0.011548 0.064940 -0.005228 0.000132 -0.000263 -0.000610
30299 38 0.005645 -0.043349 0.003467 -0.000103 -0.000139 -0.000991
30300 39 -0.077607 -0.001310 -0.007055 -0.003282 -0.002815 0.001360
30301 40 -0.034788 -0.000900 -0.006209 -0.003426 -0.000525 0.001469
30302 41 0.002282 0.000156 0.001356 0.001267 -0.000413 -0.001528
30303 42 -0.039611 -0.000066 0.004256 0.000998 -0.006422 0.000228
30304 43 -0.104159 -0.000642 0.006375 -0.006070 0.001238 0.001461
30305 44 0.048706 0.000280 -0.002841 0.007091 -0.003052 -0.000731
30306 45 0.076454 0.000694 -0.001159 0.003571 0.005349 -0.000827
30307 46 0.058310 0.000570 -0.000996 0.003651 -0.000285 -0.000936
30308 47 -0.015150 -0.000053 0.001110 -0.002086 0.001465 0.000640
30309 48 0.129054 0.000678 -0.007518 0.005652 0.005914 -0.001764
30310 49 -0.009698 0.000095 0.001048 0.000272 0.001862 0.001371
30311 50 0.031909 0.000076 -0.002098 0.001008 0.000148 -0.000648
30312 51 -0.471021 -0.000905 0.039209 -0.022738 -0.013204 0.022872
30313 52 -0.069193 -0.000102 0.005181 -0.003018 0.000747 -0.003042
30314 53 -0.051328 -0.000186 0.004366 -0.004352 -0.001944 -0.007771
30315 54 -0.036228 0.000010 0.005421 -0.003636 -0.001857 -0.000465
30316 55 0.122226 0.000744 -0.003871 0.006691 -0.001163 -0.003319
30317 56 -0.076715 -0.000428 0.003319 -0.004259 0.000372 0.001973
30318 57 -0.127331 -0.000398 0.010664 -0.007794 -0.003647 0.001268
30319 58 -0.398328 -0.001690 0.022422 -0.013580 -0.011540 0.007215
30320 59 0.197381 0.000868 -0.010648 0.006663 0.004245 -0.004136
30321 60 -0.000558 0.000095 -0.000068 0.000121 0.000082 0.000486
30322 61 0.005528 0.000360 0.003464 0.000784 -0.000007 -0.004722
30323 62 -0.001621 -0.000353 -0.004033 -0.000394 0.000175 0.002409
30324 63 0.022671 0.006256 0.076466 0.000459 0.000283 0.001469
30325 64 -0.007793 -0.003209 -0.039537 -0.000215 -0.000118 -0.009205
30326 65 0.005203 0.001772 0.023145 0.000107 -0.000070 -0.033858
30327 66 -0.001757 0.001250 0.014889 -0.000111 -0.000152 -0.022425
30328 67 0.001931 0.001061 0.011833 0.000272 0.000355 0.024684
30329 68 0.019472 -0.006206 -0.072580 0.000110 0.000024 -0.005113
30330 69 0.003489 -0.000194 -0.001949 0.000073 -0.000010 0.016881
30331 70 0.012604 0.005337 0.061027 0.000231 0.000266 -0.017942
30332 71 0.006154 0.003583 0.040923 0.000135 -0.000138 0.026744
30333 72 0.020503 0.011667 0.134105 0.000396 0.001182 -0.170314
30334 73 -0.019847 -0.016709 -0.192368 -0.000221 -0.001267 0.211895
30335 74 -0.016457 -0.018588 -0.215768 0.000125 0.002166 -0.357037
30336 75 0.001998 -0.003032 -0.040545 0.000729 0.001338 -0.244720
30337 76 -0.054721 -0.025986 -0.295863 -0.000873 0.000569 -0.183935
30338 77 -0.010746 -0.004716 -0.054415 -0.000064 0.000225 -0.062237
30339 78 -0.014378 -0.006974 -0.081983 -0.000074 -0.001288 0.177272
30340 79 -0.041881 -0.016944 -0.194410 -0.000873 -0.001805 0.238593
30341 80 -0.040222 -0.016765 -0.187498 -0.001265 -0.000277 0.040789
30342 81 0.053060 -0.007400 -0.093552 0.003813 0.002595 0.294872
30343 82 0.062709 -0.016863 -0.198791 0.001049 0.001278 0.052500
30344 83 -0.079461 0.022363 0.262880 -0.001038 -0.001506 -0.041576
30345 84 0.013732 0.003395 0.035516 0.001951 0.002261 0.166746
30346 85 -0.051561 0.004078 0.055372 -0.003777 -0.004058 -0.323828
30347 86 -0.111024 0.026603 0.313619 -0.002243 -0.000647 -0.073667
30348 87 0.016777 -0.010753 -0.122993 -0.001275 -0.002145 -0.160045
30349 88 -0.018792 0.002013 0.025067 -0.000540 -0.001929 -0.065564
30350 89 -0.057351 0.021839 0.252866 0.001566 0.000881 0.171634
30351 90 -0.084731 -0.026916 -0.326804 -0.001616 -0.001738 -0.251927
30352 91 0.000127 -0.000684 -0.001015 -0.000747 0.000144 -0.090940
30353 92 -0.023908 -0.007655 -0.106242 0.000722 -0.000765 0.081715
30354 93 -0.081267 -0.024548 -0.307254 -0.001159 0.000032 0.255350
30355 94 0.014985 0.005146 0.071680 -0.000965 0.001452 0.070752
30356 95 0.003828 0.001754 0.023568 -0.000135 0.000254 0.003427
30357 96 -0.045428 -0.018302 -0.222079 -0.001393 -0.000064 -0.030806
30358 97 0.074519 0.027490 0.330040 0.002204 0.000883 0.171174
30359 98 -0.033804 -0.011508 -0.147862 -0.000741 0.001445 0.370141
30360 99 0.018995 -0.143173 0.011627 -0.000079 0.001192 0.005828
30361 100 0.018904 -0.205748 0.016717 0.000189 0.001299 0.007240
30362 101 -0.015330 0.224385 -0.018194 -0.000337 0.002041 0.014414
30363 102 -0.013279 0.087808 -0.007341 -0.000250 -0.001329 -0.005581
30364 103 0.037859 -0.208753 0.016922 -0.000442 0.001789 0.008341
30365 104 -0.036637 0.202344 -0.015833 0.001284 -0.000142 -0.003364
30366 105 0.002189 0.038541 -0.003605 -0.000972 0.001159 0.011571
30367 106 0.049909 -0.314689 0.025120 -0.000555 -0.000591 -0.006422
30368 107 -0.009692 0.057712 -0.004681 -0.000049 0.000206 0.002619
30369 108 -0.065078 0.314223 -0.026811 0.001456 -0.001557 0.010653
30370 109 -0.000068 -0.002006 -0.000553 -0.000677 -0.000189 -0.002621
30371 110 -0.017934 0.099895 -0.009865 -0.000674 -0.000796 -0.000961
30372 111 -0.032597 0.212182 -0.018057 0.001240 -0.000022 0.000473
30373 112 -0.055161 0.316155 -0.026596 0.001955 -0.000752 0.006299
30374 113 -0.025070 0.145132 -0.013098 0.000709 0.001275 -0.017119
30375 114 -0.062144 0.297006 -0.026235 0.001040 -0.000052 -0.011718
30376 115 -0.011055 0.065596 -0.006636 -0.000949 -0.001436 0.006207
30377 116 0.002768 -0.022365 0.002155 0.000147 0.000257 -0.000892
30378 117 0.041962 0.096286 -0.008464 -0.003496 0.002648 -0.011846
30379 118 -0.044708 -0.196704 0.016200 0.000996 -0.001226 0.002839
30380 119 -0.055449 -0.258291 0.021207 0.000983 -0.001428 0.002577
30381 120 0.006746 0.121042 -0.009710 0.001260 -0.002172 0.007880
30382 121 0.016765 0.024589 -0.002086 -0.000607 0.001892 -0.004401
30383 122 -0.036844 -0.248729 0.020125 -0.001427 0.000974 -0.006920
30384 123 0.015008 -0.033676 0.002446 -0.001858 0.002277 -0.007831
30385 124 0.044358 0.058012 -0.005327 -0.003579 0.004086 -0.014801
30386 125 -0.080271 -0.312955 0.025793 0.002119 -0.000602 0.002535
30387 126 0.003038 0.000029 -0.000076 -0.001172 -0.000008 -0.000281
30388 127 -0.000209 -0.000165 -0.000506 0.000184 0.000069 0.000024
30389 128 -0.001705 -0.000310 -0.001340 0.000536 0.000068 0.001047
30390 129 0.003275 0.000099 -0.000018 0.001195 -0.000007 -0.000051
30391 130 0.000409 -0.000419 -0.000117 0.000182 -0.000067 0.000101
30392 131 -0.001480 0.001296 0.000131 -0.000536 0.000069 -0.000107
30393 132 -0.000634 0.000068 0.000291 0.000515 -0.000037 -0.000084
30394 133 0.000541 0.000197 0.000697 0.000167 -0.000061 -0.000327
30395 134 0.000716 0.000246 0.000876 -0.000010 -0.000050 -0.000388
30396 135 -0.000682 -0.000311 -0.000035 -0.000522 -0.000039 0.000044
30397 136 -0.000609 0.000685 0.000119 0.000166 0.000060 -0.000106
30398 137 0.000690 -0.000870 -0.000134 0.000011 -0.000049 0.000103
30399 138 -0.011709 -0.000097 0.000071 0.000070 0.288264 -0.000111
30400 139 0.000215 0.000029 0.000010 -0.000429 0.000034 -0.000001
30401 140 -0.010745 -0.000085 0.000065 0.000038 0.357960 -0.000212
30402 141 0.003207 -0.000059 0.000081 0.000008 -0.133345 0.000089
30403 142 -0.000010 -0.000011 -0.000006 -0.000018 0.000007 0.000007
30404 143 0.002432 -0.000045 0.000064 -0.000011 -0.034426 -0.000013
30405 144 -0.000821 0.000048 -0.000053 -0.000038 0.070573 -0.000085
30406 145 0.000011 -0.000012 -0.000010 -0.000437 0.000006 0.000000
30407 146 -0.001389 -0.000047 0.000047 0.000005 0.062611 -0.000031
30408 147 -0.008053 -0.000255 0.000288 0.000053 -0.135412 0.000236
30409 148 -0.000003 0.000100 0.000093 0.004140 0.000217 0.000024
30410 149 0.000609 0.000022 -0.000030 -0.000018 0.136384 -0.000138
30411 150 0.002348 0.000054 -0.000075 0.000022 0.010028 -0.000005
30412 151 0.000141 0.000089 0.000076 0.001484 -0.000064 -0.000016
30413 152 0.001362 0.000110 -0.000130 0.000034 -0.122395 0.000095
30414 153 0.001935 0.000033 -0.000027 -0.000005 -0.079723 0.000063
30415 154 0.000016 -0.000018 -0.000011 -0.000190 -0.000069 0.000009
30416 155 -0.002271 -0.000054 0.000065 -0.000034 0.054304 -0.000034
30417 156 0.005988 0.000296 -0.000365 -0.000035 -0.049530 0.000054
30418 157 0.000367 -0.000126 -0.000129 0.000839 0.000176 -0.000071
30419 158 0.000339 0.000135 -0.000179 -0.000059 0.099167 -0.000067
30420 159 -0.004859 -0.000047 0.000042 -0.000022 0.170825 -0.000132
30421 160 0.000000 -0.000001 0.000003 -0.000100 0.000068 0.000001
30422 161 0.001357 -0.000003 0.000007 0.000017 0.000474 -0.000014
30423 162 0.019833 0.000305 -0.000341 0.000127 -0.482863 0.000320
30424 163 -0.000011 -0.000002 -0.000005 0.000399 0.000213 0.000008
30425 164 -0.006661 -0.000108 0.000120 -0.000033 0.218044 -0.000163
30426 165 0.000547 0.000006 -0.000005 0.000021 0.005918 -0.000004
30427 166 0.000008 0.000006 0.000006 0.000063 -0.000052 0.000003
30428 167 0.001186 0.000124 -0.000160 0.000005 -0.092334 0.000101
30429 168 0.003523 0.000074 -0.000088 0.000027 -0.143375 0.000124
30430 169 -0.000019 0.000039 0.000041 0.000068 0.000327 0.000004
30431 170 -0.012352 -0.000159 0.000178 -0.000027 0.588636 -0.000467
30432 171 0.000270 -0.000023 0.000093 0.003476 0.000322 -0.000002
30433 172 -0.000070 -0.000127 -0.000003 -0.303868 0.002203 0.000332
30434 173 0.001855 -0.000025 -0.000292 -0.404437 0.006102 0.000329
30435 174 -0.000090 0.000003 -0.000015 -0.001153 -0.000241 0.000004
30436 175 -0.001516 -0.000108 0.000058 0.030464 -0.001276 0.000041
30437 176 -0.001687 -0.000046 -0.000122 0.154821 0.000050 -0.000129
30438 177 -0.000044 -0.000017 0.000022 -0.000018 0.000140 0.000005
30439 178 0.000664 0.000161 0.000103 0.080779 0.000031 -0.000217
30440 179 -0.000381 0.000010 -0.000024 -0.000339 0.000784 0.000010
30441 180 0.000378 0.000088 -0.000111 0.000163 0.000026 -0.000012
30442 181 0.002395 -0.000291 -0.000028 -0.606543 -0.000079 0.000758
30443 182 -0.000026 0.000032 -0.000054 -0.000536 0.000998 0.000009
30444 183 -0.000094 0.000011 -0.000013 0.001101 -0.000245 0.000012
30445 184 0.000111 0.000039 -0.000128 0.029798 0.001262 0.000038
30446 185 0.000978 0.000088 0.000087 -0.154086 0.000040 0.000119
30447 186 0.000262 -0.000090 0.000064 -0.003205 0.000328 -0.000035
30448 187 0.003873 -0.000125 0.000020 -0.303196 -0.002255 0.000324
30449 188 -0.004371 0.000413 -0.000227 0.402267 0.006147 -0.000338
30450 189 -0.000240 0.000012 0.000004 0.002052 -0.000625 -0.000011
30451 190 0.001143 -0.000154 -0.000015 -0.068385 -0.001472 0.000053
30452 191 -0.000954 -0.000248 0.000051 0.065818 -0.001522 -0.000099
30453 192 0.000929 -0.000013 0.000078 -0.003941 0.002452 0.000115
30454 193 0.012227 0.000602 -0.000288 -0.120163 0.002838 0.000147
30455 194 0.017166 0.001078 -0.000454 -0.001593 0.006732 -0.000014
30456 195 0.002261 0.000110 -0.000150 -0.000048 0.003534 -0.000011
30457 196 -0.000418 0.000112 0.000079 0.131239 0.000017 -0.000148
30458 197 -0.005361 0.000045 -0.000093 -0.000336 -0.001868 0.000088
30459 198 -0.000037 0.000011 -0.000019 -0.002003 -0.000611 -0.000005
30460 199 -0.000462 -0.000064 -0.000127 -0.068914 0.001461 0.000044
30461 200 0.000196 -0.000005 0.000286 -0.065472 -0.001526 0.000065
30462 201 0.000030 -0.000214 0.000066 0.003857 0.002372 -0.000062
30463 202 -0.009261 -0.000134 0.000682 -0.119091 -0.002848 0.000116
30464 203 0.014685 0.000121 -0.001126 -0.001153 0.006721 0.000001
30465 204 0.001550 -0.001580 0.001934 -0.000001 0.000272 -0.000663
30466 205 0.000168 0.000287 0.000285 -0.000985 -0.000003 -0.000374
30467 206 -0.000705 0.000016 -0.000054 0.000005 0.000072 -0.000565
30468 207 -0.000835 0.001531 -0.001892 -0.000004 -0.000207 0.000568
30469 208 -0.000029 -0.000031 -0.000033 0.000238 0.000001 0.000096
30470 209 0.000148 -0.000078 0.000123 0.000003 0.000014 0.000062
30471 156 157 158 159 160 161
30472 0 -0.000012 -0.000040 -0.000000 0.000202 -0.000211 0.000044
30473 1 0.000098 -0.000067 0.000013 0.000332 0.000176 0.000144
30474 2 -0.000064 0.000024 -0.000015 -0.000196 0.000206 0.000115
30475 3 -0.001725 -0.000125 0.000429 0.000909 0.005220 -0.000761
30476 4 0.001116 -0.000027 0.000162 0.000380 0.001008 -0.000313
30477 5 0.001236 -0.000093 0.000673 0.000361 0.001541 -0.000603
30478 6 -0.000238 -0.000088 0.000367 0.000160 -0.002768 0.000126
30479 7 0.001511 0.000070 -0.000126 0.000024 0.000763 -0.000339
30480 8 0.000743 0.000029 -0.000114 0.000069 -0.000150 -0.000131
30481 9 0.000924 0.000189 -0.000513 -0.000703 0.000955 0.000125
30482 10 -0.000908 0.000047 -0.000269 -0.000597 -0.001085 -0.000023
30483 11 -0.000563 -0.000029 0.000333 -0.000386 -0.000270 0.000146
30484 12 0.002191 0.000089 -0.000137 -0.000822 -0.004369 0.000412
30485 13 0.001499 -0.000001 -0.000174 0.000490 0.001789 0.000378
30486 14 0.000803 0.000033 -0.000229 0.000075 0.000044 0.000249
30487 15 -0.023991 -0.000175 -0.000986 0.000364 -0.003117 -0.001838
30488 16 -0.002703 0.000216 -0.002111 0.000282 -0.000586 0.001074
30489 17 0.007612 -0.000400 0.003628 0.000776 0.005995 -0.000739
30490 18 0.000305 -0.000038 -0.000040 0.000561 0.002798 -0.000021
30491 19 -0.003388 -0.000096 0.000399 -0.000386 -0.002729 -0.000080
30492 20 -0.002034 -0.000039 0.000009 -0.000109 -0.001009 -0.000024
30493 21 -0.001508 -0.000086 0.000083 0.000485 0.002001 -0.000154
30494 22 0.007643 0.000223 -0.001292 0.000757 0.005589 0.000535
30495 23 0.004235 0.000073 -0.000273 0.000516 0.003455 0.000480
30496 24 -0.000008 0.000005 -0.000116 -0.000652 0.000828 -0.000127
30497 25 0.000030 -0.000080 0.000085 -0.000121 -0.000107 0.000721
30498 26 0.000006 0.000068 0.000019 -0.000330 0.000388 -0.000477
30499 27 -0.000288 0.000165 -0.000920 -0.001551 -0.012036 0.002432
30500 28 -0.003322 0.000378 -0.002907 0.000428 0.004562 0.000926
30501 29 -0.001631 -0.000128 0.000255 0.000701 -0.000836 0.004570
30502 30 -0.002762 0.000118 -0.001859 0.001080 0.009012 -0.001222
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30509 37 -0.017467 0.000721 -0.007561 0.001773 0.006677 0.002261
30510 38 -0.026390 0.001553 -0.014979 0.002335 0.010920 0.002464
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30518 46 0.000163 0.000222 0.000115 -0.000729 -0.000266 0.001093
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30520 48 0.000434 -0.000797 -0.000053 0.004538 -0.000566 -0.005838
30521 49 0.000052 0.000154 0.000006 0.001499 -0.000033 0.002524
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30523 51 -0.001939 0.000013 -0.000127 0.000138 -0.000703 0.028122
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30525 53 0.000138 0.003923 0.000469 -0.004461 0.000850 0.006392
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30530 58 -0.000717 0.001527 0.000116 0.004099 -0.000698 0.007452
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30532 60 -0.000056 -0.001619 -0.000140 0.010292 -0.001903 -0.020306
30533 61 0.000100 0.003564 0.000397 0.002220 -0.000536 0.013680
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30535 63 -0.000254 -0.000698 -0.000195 -0.009396 0.001781 0.011017
30536 64 0.000090 0.008566 0.000968 -0.032587 0.004551 -0.011797
30537 65 0.001471 0.014138 0.001617 0.009097 -0.001748 -0.022533
30538 66 0.001172 -0.035382 -0.004081 0.017211 -0.002858 -0.014969
30539 67 -0.000823 -0.015190 -0.001737 0.019577 -0.003497 0.003138
30540 68 0.000316 -0.011731 -0.001337 0.006603 -0.000839 0.006215
30541 69 -0.000568 0.034663 0.004091 0.027444 -0.004299 -0.013665
30542 70 0.000830 0.005840 0.000681 0.009182 -0.000621 0.020306
30543 71 -0.001174 -0.013265 -0.001556 -0.014140 0.001399 -0.024241
30544 72 0.007828 0.103701 0.012219 0.130465 -0.013468 0.208410
30545 73 -0.009713 -0.139492 -0.016441 -0.173767 0.018533 -0.256369
30546 74 0.015032 -0.139785 -0.016535 -0.068753 0.019921 0.408531
30547 75 0.009137 -0.400389 -0.047284 -0.319621 0.052207 0.252388
30548 76 0.008440 0.135308 0.016003 0.158210 -0.017250 0.256448
30549 77 0.002568 -0.041820 -0.004924 -0.023129 0.005102 0.082108
30550 78 -0.008476 -0.203365 -0.023958 -0.215036 0.025106 -0.229781
30551 79 -0.010901 -0.095264 -0.011192 -0.135014 0.011721 -0.312441
30552 80 -0.000606 0.357995 0.042265 0.308656 -0.045204 -0.037444
30553 81 -0.014692 0.429601 0.049549 -0.199947 0.033203 0.225017
30554 82 -0.001150 -0.096265 -0.011007 0.100658 -0.017330 0.012233
30555 83 0.000207 0.155238 0.017777 -0.148544 0.025582 0.003578
30556 84 -0.005970 -0.041176 -0.004634 0.106553 -0.019184 0.055776
30557 85 0.012516 -0.032861 -0.003976 -0.119517 0.021851 -0.145499
30558 86 0.004683 -0.250034 -0.028793 0.168726 -0.029473 -0.112609
30559 87 0.004992 0.132278 0.015139 -0.172871 0.030648 -0.037111
30560 88 -0.000317 0.337608 0.038754 -0.288196 0.049785 0.043165
30561 89 -0.008485 0.246522 0.028391 -0.104298 0.016983 0.136453
30562 90 0.010456 0.142695 0.016677 0.018058 -0.008120 -0.272109
30563 91 0.005761 0.019047 0.002463 0.187141 -0.028960 -0.097736
30564 92 -0.007369 0.009310 0.000538 -0.357220 0.053832 0.092241
30565 93 -0.009087 -0.141737 -0.015725 0.049020 -0.003509 0.253704
30566 94 0.002128 -0.084841 -0.008914 0.419030 -0.061514 0.020878
30567 95 0.000980 -0.015024 -0.001550 0.089361 -0.013148 0.003968
30568 96 0.002770 0.008598 0.001415 0.084995 -0.013971 -0.049888
30569 97 -0.008827 -0.081092 -0.009869 -0.111930 0.020677 0.194766
30570 98 -0.012934 -0.210123 -0.023593 0.124606 -0.012715 0.332666
30571 99 0.166124 -0.012489 0.120856 -0.022042 -0.106093 -0.021287
30572 100 0.206804 -0.016803 0.161722 -0.029190 -0.143892 -0.025915
30573 101 0.348418 0.017805 -0.141768 0.002271 0.078569 -0.046593
30574 102 -0.173960 0.024618 -0.229600 0.033885 0.178001 0.022448
30575 103 0.232216 -0.011413 0.114737 -0.024453 -0.106009 -0.032791
30576 104 -0.036745 -0.043668 0.388818 -0.041525 -0.269280 0.008848
30577 105 0.236515 0.049414 -0.430453 0.039138 0.288732 -0.033004
30578 106 -0.182263 0.016088 -0.153601 0.025749 0.128421 0.026043
30579 107 0.061109 0.005251 -0.043628 0.001740 0.022628 -0.009518
30580 108 0.256202 -0.016405 0.142075 0.003233 -0.014103 0.031421
30581 109 -0.104308 0.004150 -0.045145 0.025966 0.173805 -0.012625
30582 110 -0.106645 0.002721 -0.041674 0.051317 0.334009 -0.013393
30583 111 0.039587 -0.001818 0.020979 -0.010716 -0.076394 0.005799
30584 112 0.182773 -0.010389 0.095829 -0.011616 -0.098695 0.022491
30585 113 -0.359633 0.022998 -0.188189 -0.024695 -0.122527 -0.037884
30586 114 -0.250259 0.016185 -0.132915 -0.011933 -0.051742 -0.029296
30587 115 0.041284 -0.005457 0.024713 0.062539 0.398226 -0.000703
30588 116 0.002485 0.000860 -0.002464 -0.013442 -0.085366 0.000180
30589 117 -0.310940 -0.048644 0.400484 0.036538 0.241239 -0.026575
30590 118 0.050058 -0.010632 0.088597 0.017333 0.124523 -0.002361
30591 119 0.036555 -0.017181 0.142759 0.025465 0.182377 -0.005509
30592 120 0.160191 -0.013812 0.117736 0.028598 0.214747 -0.003008
30593 121 -0.058124 0.037057 -0.309036 -0.049524 -0.354790 0.013807
30594 122 -0.182026 -0.028355 0.232596 0.019910 0.127444 -0.015506
30595 123 -0.168747 0.003791 -0.034079 -0.017125 -0.133048 -0.000938
30596 124 -0.330718 -0.004949 0.036721 -0.018540 -0.151140 -0.008451
30597 125 0.080206 0.027629 -0.229691 -0.028969 -0.206970 0.016449
30598 126 0.000028 0.000312 -0.000013 -0.000775 0.000552 -0.000042
30599 127 0.000011 0.000189 -0.000005 -0.000519 0.000868 0.000375
30600 128 -0.000051 -0.000209 -0.000072 0.000115 0.000807 0.001511
30601 129 0.000274 0.000007 0.000202 -0.000349 0.000910 -0.000211
30602 130 0.000020 -0.000092 -0.000207 0.000758 -0.000863 0.000200
30603 131 -0.000880 0.000120 -0.000149 -0.000884 0.000355 -0.000416
30604 132 -0.000005 -0.000073 0.000012 0.000177 -0.000368 -0.000232
30605 133 -0.000003 -0.000074 0.000020 0.000420 -0.000861 -0.000637
30606 134 0.000009 -0.000147 0.000015 0.000416 -0.000828 -0.000836
30607 135 0.000108 -0.000036 -0.000030 0.000347 -0.000289 0.000136
30608 136 -0.000337 0.000114 0.000029 -0.000802 0.000729 -0.000283
30609 137 0.000383 -0.000097 -0.000110 0.000760 -0.000723 0.000326
30610 138 0.000077 0.000233 0.000183 -0.000157 0.000378 -0.000318
30611 139 -0.000002 0.000012 -0.000011 -0.000004 0.000018 -0.000014
30612 140 0.000191 0.000239 0.000156 -0.000355 0.000624 -0.000543
30613 141 -0.000085 -0.000079 -0.000040 0.000187 -0.000299 0.000172
30614 142 0.000005 -0.000004 0.000004 -0.000001 0.000002 0.000018
30615 143 0.000020 -0.000040 -0.000042 -0.000029 -0.000004 -0.000056
30616 144 0.000098 0.000011 -0.000021 -0.000196 0.000252 -0.000138
30617 145 -0.000000 -0.000000 0.000002 -0.000004 0.000004 0.000020
30618 146 0.000026 0.000039 0.000028 -0.000019 0.000056 -0.000104
30619 147 -0.000341 0.000105 0.000109 0.000153 -0.000157 0.000436
30620 148 0.000011 0.000006 -0.000013 0.000051 0.000045 -0.000085
30621 149 0.000165 0.000024 -0.000002 -0.000160 0.000231 -0.000325
30622 150 0.000013 0.000033 0.000062 0.000145 -0.000137 -0.000083
30623 151 -0.000023 0.000003 -0.000003 -0.000021 -0.000018 -0.000156
30624 152 -0.000104 -0.000040 0.000000 0.000192 -0.000268 0.000287
30625 153 -0.000059 -0.000057 -0.000038 0.000084 -0.000149 0.000204
30626 154 0.000006 0.000002 -0.000001 0.000018 0.000014 0.000014
30627 155 0.000037 -0.000008 -0.000031 -0.000098 0.000103 -0.000005
30628 156 -0.000096 0.000132 0.000133 -0.000039 0.000171 -0.000194
30629 157 -0.000070 -0.000044 0.000026 -0.000014 -0.000011 -0.000059
30630 158 0.000036 0.000166 0.000130 -0.000220 0.000393 -0.000392
30631 159 0.000153 0.000024 -0.000010 -0.000130 0.000183 -0.000233
30632 160 -0.000000 -0.000003 -0.000000 0.000001 0.000002 0.000009
30633 161 0.000001 0.000031 0.000020 -0.000055 0.000091 -0.000113
30634 162 -0.000361 -0.000079 0.000051 0.000575 -0.000718 0.000524
30635 163 0.000001 -0.000022 0.000015 0.000040 0.000016 -0.000004
30636 164 0.000167 0.000076 0.000008 -0.000311 0.000425 -0.000380
30637 165 -0.000004 0.000033 0.000031 -0.000026 0.000061 -0.000050
30638 166 -0.000000 -0.000005 0.000003 -0.000003 0.000002 0.000006
30639 167 -0.000107 -0.000049 -0.000011 0.000227 -0.000310 0.000333
30640 168 -0.000136 -0.000027 0.000018 0.000204 -0.000264 0.000275
30641 169 0.000003 0.000006 -0.000006 0.000019 0.000017 -0.000009
30642 170 0.000474 0.000264 0.000083 -0.000847 0.001232 -0.001162
30643 171 0.000019 0.000005 -0.000027 -0.000057 0.000063 -0.000029
30644 172 0.000443 -0.000063 -0.000161 0.001041 -0.001803 0.001514
30645 173 0.000707 -0.000446 -0.000359 0.003326 -0.004688 0.003252
30646 174 -0.000013 -0.000001 -0.000003 0.000009 -0.000010 0.000014
30647 175 -0.000068 0.000121 0.000060 -0.000869 0.001181 -0.000610
30648 176 -0.000180 -0.000062 0.000030 -0.000297 0.000853 -0.000558
30649 177 -0.000011 0.000005 -0.000002 -0.000025 0.000027 -0.000004
30650 178 -0.000192 -0.000016 -0.000008 0.000009 -0.000023 -0.000337
30651 179 0.000057 -0.000096 -0.000029 0.000663 -0.000866 0.000586
30652 180 0.000018 -0.000002 0.000010 0.000072 -0.000084 0.000024
30653 181 0.000718 0.000271 -0.000016 -0.000611 -0.000381 0.000899
30654 182 0.000082 -0.000132 -0.000042 0.000867 -0.001125 0.000735
30655 183 -0.000003 -0.000004 -0.000002 0.000004 -0.000004 0.000012
30656 184 0.000117 -0.000167 -0.000041 0.000904 -0.001112 0.000819
30657 185 0.000080 0.000171 -0.000025 -0.000752 0.000526 -0.000404
30658 186 -0.000001 -0.000005 0.000001 -0.000057 0.000057 -0.000021
30659 187 0.000175 0.000406 0.000072 -0.001494 0.001513 -0.000871
30660 188 0.000049 -0.000860 -0.000245 0.003681 -0.004401 0.002761
30661 189 0.000006 -0.000006 0.000007 0.000009 -0.000038 0.000005
30662 190 -0.000045 0.000167 0.000090 -0.000761 0.001049 -0.000672
30663 191 -0.000187 0.000117 0.000116 -0.000839 0.001467 -0.000847
30664 192 0.000036 0.000131 0.000024 -0.000055 0.000217 -0.000121
30665 193 0.000406 -0.000235 -0.000134 0.002557 -0.003397 0.001619
30666 194 0.000568 -0.000647 -0.000294 0.005071 -0.006484 0.003339
30667 195 0.000054 -0.000038 0.000020 0.000341 -0.000422 0.000076
30668 196 -0.000141 -0.000016 0.000002 -0.000098 -0.000026 -0.000180
30669 197 0.000024 -0.000215 -0.000089 0.001165 -0.001510 0.000994
30670 198 0.000010 0.000002 -0.000001 0.000036 -0.000021 -0.000013
30671 199 0.000128 -0.000161 -0.000085 0.000839 -0.001031 0.000775
30672 200 -0.000013 0.000309 0.000064 -0.001263 0.001215 -0.000715
30673 201 -0.000121 0.000041 0.000113 -0.000221 0.000146 -0.000067
30674 202 -0.000147 0.000569 -0.000038 -0.002732 0.003263 -0.001561
30675 203 0.000559 -0.000977 -0.000069 0.005107 -0.006438 0.003586
30676 204 0.000909 -0.000107 0.000283 0.002172 -0.002806 -0.000927
30677 205 -0.000141 0.000533 -0.000006 -0.003462 -0.002344 -0.000073
30678 206 0.000679 0.000114 0.000287 0.000821 -0.001014 -0.000537
30679 207 -0.000768 0.000095 -0.000234 -0.001853 0.002368 0.000781
30680 208 0.000094 -0.000029 0.000028 -0.000068 -0.000096 0.000172
30681 209 -0.000063 -0.000049 -0.000031 0.000178 -0.000190 0.000017
30682 162 163 164 165 166 167
30683 0 -0.000053 0.000047 -0.000077 0.000104 -0.000313 -0.000278
30684 1 0.000143 0.000144 0.000052 -0.000010 -0.000256 0.000175
30685 2 -0.000138 -0.000053 0.000081 -0.000505 0.000271 0.000223
30686 3 -0.006642 0.006872 -0.002086 -0.000249 0.000075 -0.006495
30687 4 -0.003825 0.002571 -0.000522 0.000903 -0.000407 0.004715
30688 5 -0.005870 0.000447 0.000014 0.000399 -0.000266 0.000569
30689 6 -0.001962 0.001016 -0.000216 0.000988 -0.000514 0.002365
30690 7 -0.000852 -0.000413 0.000485 0.002645 -0.000034 -0.002362
30691 8 -0.000996 0.000146 0.000095 0.002049 -0.000161 -0.000919
30692 9 0.005331 -0.003562 0.000949 -0.001257 0.000817 -0.000242
30693 10 0.001179 0.000623 -0.000452 -0.001163 0.000248 0.002412
30694 11 0.002671 -0.000848 0.000110 -0.000975 0.000243 0.001444
30695 12 0.005683 -0.005022 0.001672 0.000283 0.000024 -0.001397
30696 13 0.002582 -0.004037 0.001103 -0.000132 -0.000008 -0.000688
30697 14 0.002281 -0.003394 0.000987 0.000042 0.000018 -0.000710
30698 15 -0.028133 0.045615 -0.013401 -0.001085 -0.000289 -0.001219
30699 16 0.008591 -0.004290 0.001199 0.000128 -0.000031 0.000347
30700 17 -0.006041 -0.004868 0.001312 -0.000630 0.000156 -0.003799
30701 18 -0.001964 0.000415 -0.000262 0.000003 -0.000061 0.001395
30702 19 -0.001718 0.004950 -0.001504 -0.001019 -0.000072 0.000031
30703 20 -0.001155 0.003047 -0.000958 -0.000274 -0.000051 0.000375
30704 21 -0.004125 0.003247 -0.001163 -0.000276 -0.000127 0.002584
30705 22 0.007482 -0.014509 0.004424 0.001146 0.000266 -0.005937
30706 23 0.004965 -0.005548 0.001621 0.000625 0.000144 -0.002456
30707 24 0.000154 0.000156 -0.000275 0.003953 -0.000075 -0.000013
30708 25 0.000553 -0.000712 -0.000358 -0.000021 -0.000799 0.000753
30709 26 0.000564 -0.000100 0.000079 0.017756 0.000075 0.000212
30710 27 0.018908 -0.026274 0.007775 0.001623 -0.001477 0.037161
30711 28 0.015692 -0.031303 0.008498 -0.001766 0.001202 -0.029111
30712 29 0.040425 0.016232 -0.005229 -0.000978 0.000802 -0.004473
30713 30 -0.011160 0.009985 -0.002768 -0.000036 0.000009 0.003374
30714 31 -0.011553 -0.002966 0.001111 -0.000930 0.001151 -0.036050
30715 32 0.021410 0.027545 -0.008219 -0.000861 0.000894 -0.012422
30716 33 0.013355 -0.013246 0.003953 0.001092 -0.000476 0.012440
30717 34 0.004747 -0.033344 0.009259 -0.000804 0.000252 -0.009188
30718 35 -0.006782 -0.008382 0.002624 0.000903 -0.000533 0.011216
30719 36 0.013026 -0.013125 0.003931 0.001163 -0.000635 0.014671
30720 37 0.020491 0.006269 -0.002050 -0.000217 -0.000001 0.003663
30721 38 0.025617 -0.003673 0.000596 -0.001078 0.000593 -0.009990
30722 39 -0.000775 -0.001802 -0.006526 -0.000244 -0.006435 -0.000422
30723 40 0.000458 0.000952 0.002701 -0.000846 -0.004427 0.000067
30724 41 -0.000670 -0.000241 -0.000435 0.000469 0.000305 -0.000237
30725 42 -0.000531 -0.000441 -0.001234 0.001093 0.002571 -0.000322
30726 43 -0.000142 0.000107 -0.000777 -0.002182 0.002469 0.000180
30727 44 -0.000081 -0.000135 -0.000038 0.001844 -0.000954 -0.000220
30728 45 0.001043 0.001147 0.003612 -0.001371 -0.000454 0.000771
30729 46 -0.000214 0.000072 0.000921 0.000999 -0.002681 -0.000471
30730 47 0.000392 0.000304 0.000757 -0.000951 0.001583 0.000377
30731 48 0.000851 0.001308 0.005167 0.000249 -0.001050 -0.000041
30732 49 -0.000198 -0.001281 -0.004195 0.000160 0.000891 0.000073
30733 50 0.000258 0.001015 0.003519 -0.000032 -0.000728 -0.000044
30734 51 -0.004319 -0.013357 -0.046844 -0.001117 -0.001874 -0.000406
30735 52 -0.000845 -0.001328 -0.004399 -0.000030 -0.000085 0.000019
30736 53 -0.000619 0.001609 0.005288 -0.000628 -0.003888 -0.000151
30737 54 -0.000391 0.000010 -0.000437 -0.000027 0.001033 0.000025
30738 55 0.000299 0.001456 0.005252 0.000753 -0.000409 0.000053
30739 56 -0.000227 -0.000873 -0.003237 0.000025 0.000500 -0.000031
30740 57 -0.000738 -0.000824 -0.003551 -0.000123 0.002352 0.000047
30741 58 -0.001116 -0.004347 -0.015628 -0.000545 0.006554 0.000207
30742 59 0.000643 0.001822 0.006273 0.000366 -0.003081 -0.000076
30743 60 0.001887 0.006722 0.024004 0.002240 0.039044 0.001409
30744 61 -0.002285 -0.009994 -0.032968 0.001751 0.028158 0.001007
30745 62 0.004347 -0.003934 -0.015476 -0.001322 -0.006708 0.000412
30746 63 -0.001237 -0.003001 -0.010043 -0.000125 0.002902 0.000313
30747 64 0.001671 -0.000448 -0.002642 0.001079 0.033442 0.001360
30748 65 0.002220 -0.007289 -0.026350 -0.001447 -0.015577 -0.000162
30749 66 0.001282 0.003312 0.011940 0.001321 0.013491 0.000509
30750 67 -0.001280 -0.010505 -0.035192 0.000672 0.009303 0.000450
30751 68 -0.000847 0.001713 0.006680 0.001131 0.012371 0.000343
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30755 72 -0.025491 -0.000952 0.009835 0.009853 0.075129 0.000720
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30759 76 -0.031882 -0.003524 0.005343 0.014596 0.123003 0.001352
30760 77 -0.008741 -0.008320 -0.026617 -0.000450 -0.017399 -0.001205
30761 78 0.029442 -0.005573 -0.036838 -0.015516 -0.130217 -0.002092
30762 79 0.037033 0.011886 0.024787 -0.009985 -0.052248 0.000747
30763 80 -0.001868 0.036561 0.139748 0.021313 0.244402 0.007295
30764 81 -0.021031 -0.070687 -0.250814 -0.019281 -0.232034 -0.008472
30765 82 -0.006016 -0.039807 -0.130812 0.007058 0.096054 0.003863
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30767 84 -0.012216 -0.078993 -0.265460 0.003870 0.058387 0.002692
30768 85 0.024522 0.136048 0.459587 -0.002189 -0.044930 -0.002448
30769 86 0.006756 -0.003618 -0.004543 0.013154 0.175861 0.006639
30770 87 0.012645 0.092001 0.306978 -0.008028 -0.108282 -0.004623
30771 88 0.006939 0.076510 0.248240 -0.018854 -0.245114 -0.009785
30772 89 -0.013406 -0.052000 -0.183078 -0.012287 -0.158447 -0.005947
30773 90 0.028130 -0.059439 -0.219403 -0.008826 -0.050158 0.002934
30774 91 0.008989 -0.013123 -0.048876 -0.012638 -0.243316 -0.007515
30775 92 -0.007297 0.008398 0.031194 0.021479 0.451750 0.015847
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30777 94 -0.004663 0.024619 0.089117 -0.019536 -0.498392 -0.020582
30778 95 -0.000941 0.003194 0.011700 -0.004454 -0.108316 -0.004461
30779 96 0.005516 -0.000763 -0.006282 -0.006802 -0.138996 -0.005401
30780 97 -0.020588 0.030015 0.114899 0.012951 0.193775 0.005026
30781 98 -0.034461 0.094720 0.344502 0.006161 -0.107007 -0.011518
30782 99 -0.216932 -0.017650 0.009022 0.008491 -0.004788 0.066993
30783 100 -0.268462 -0.026484 0.012775 0.011500 -0.006763 0.103018
30784 101 -0.413912 0.135299 -0.035455 0.000376 0.000960 -0.083170
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30786 103 -0.322509 0.017540 -0.000092 0.009093 -0.004532 0.044339
30787 104 0.025279 -0.158915 0.049550 0.016838 -0.010670 0.229607
30788 105 -0.245788 0.210305 -0.061941 -0.014270 0.009326 -0.231253
30789 106 0.270175 0.015654 -0.009802 -0.012636 0.007715 -0.113689
30790 107 -0.083719 0.027789 -0.007301 -0.000082 0.000103 -0.017531
30791 108 0.264874 0.230630 -0.070155 -0.004853 0.005401 -0.020627
30792 109 -0.097009 -0.054980 0.017067 0.009589 -0.010662 0.242383
30793 110 -0.093995 -0.039463 0.012510 0.016971 -0.018372 0.460441
30794 111 0.051718 0.011399 -0.004404 -0.005256 0.005163 -0.136589
30795 112 0.192559 0.126163 -0.039450 -0.009057 0.009120 -0.176132
30796 113 -0.317565 -0.355911 0.106663 0.001477 -0.001568 -0.155161
30797 114 -0.243468 -0.277910 0.083332 0.004466 -0.004537 -0.041043
30798 115 0.013565 0.086059 -0.025089 0.016880 -0.017865 0.529374
30799 116 -0.002857 -0.011054 0.003212 -0.003800 0.003981 -0.115518
30800 117 -0.205104 0.270355 -0.079512 -0.014801 0.008244 -0.213390
30801 118 0.021736 -0.116552 0.031514 -0.006740 0.003363 -0.093271
30802 119 0.010481 -0.138691 0.037118 -0.009954 0.005074 -0.139289
30803 120 0.053017 -0.289515 0.079930 -0.008797 0.003702 -0.107860
30804 121 0.015884 0.216193 -0.057373 0.017458 -0.008528 0.235049
30805 122 -0.125768 0.197345 -0.057617 -0.009032 0.005463 -0.145373
30806 123 -0.065199 0.253647 -0.070631 0.004928 -0.001940 0.059955
30807 124 -0.155663 0.445214 -0.124748 0.004622 -0.001425 0.050802
30808 125 0.095523 -0.011732 0.005705 0.011182 -0.006340 0.166546
30809 126 0.000193 -0.000059 -0.000173 0.000353 0.001173 0.000524
30810 127 0.000096 0.000299 0.000161 -0.001156 0.001208 0.001044
30811 128 0.000055 0.000563 0.001100 -0.000778 0.000968 0.000984
30812 129 0.000056 0.000201 -0.000072 0.000340 0.000425 0.001316
30813 130 0.000199 0.000225 0.000233 0.001152 -0.000937 -0.001478
30814 131 -0.001389 -0.001143 0.000046 -0.000795 0.000907 0.001131
30815 132 -0.000071 -0.000099 -0.000144 0.000072 -0.000503 -0.000420
30816 133 -0.000123 -0.000356 -0.000384 0.000747 -0.001154 -0.001003
30817 134 -0.000117 -0.000372 -0.000476 0.000578 -0.001321 -0.000947
30818 135 0.000223 0.000194 0.000015 0.000079 -0.000386 -0.000529
30819 136 -0.000562 -0.000512 -0.000127 -0.000760 0.000916 0.001287
30820 137 0.000749 0.000597 0.000096 0.000599 -0.000841 -0.001447
30821 138 0.000492 -0.000247 0.000394 0.004582 -0.000448 -0.000933
30822 139 -0.000006 0.000032 0.000020 0.000095 0.000010 0.000009
30823 140 0.000744 -0.000351 0.000603 0.004608 -0.000303 -0.000659
30824 141 -0.000233 0.000111 -0.000197 -0.001915 0.000152 0.000238
30825 142 0.000011 -0.000006 -0.000002 -0.000018 -0.000000 0.000010
30826 143 0.000040 0.000000 0.000015 -0.001394 0.000226 0.000359
30827 144 0.000149 -0.000069 0.000144 0.000668 0.000049 0.000172
30828 145 0.000010 -0.000018 -0.000010 -0.000003 -0.000004 0.000014
30829 146 0.000146 -0.000071 0.000114 0.001413 -0.000121 -0.000215
30830 147 -0.000463 0.000191 -0.000435 -0.006754 0.000251 -0.000314
30831 148 -0.000061 0.000189 0.000105 -0.000031 0.000059 -0.000038
30832 149 0.000393 -0.000168 0.000314 0.004219 -0.000169 -0.000060
30833 150 0.000133 -0.000101 0.000169 0.001759 -0.000237 -0.000383
30834 151 -0.000123 0.000150 0.000086 -0.000020 0.000026 -0.000024
30835 152 -0.000353 0.000110 -0.000210 -0.001783 0.000049 0.000008
30836 153 -0.000267 0.000146 -0.000254 -0.001214 0.000034 0.000103
30837 154 0.000010 -0.000020 -0.000010 -0.000015 0.000009 -0.000005
30838 155 -0.000019 0.000034 -0.000052 0.000263 0.000031 0.000159
30839 156 0.000353 -0.000193 0.000302 0.001033 -0.000295 -0.000779
30840 157 -0.000046 0.000232 0.000130 -0.000005 -0.000077 0.000070
30841 158 0.000562 -0.000276 0.000459 0.002368 -0.000204 -0.000538
30842 159 0.000264 -0.000147 0.000286 0.000771 -0.000001 0.000128
30843 160 0.000006 -0.000006 -0.000001 -0.000016 -0.000005 0.000010
30844 161 0.000156 -0.000068 0.000113 -0.000193 0.000056 -0.000043
30845 162 -0.000542 0.000215 -0.000446 -0.001110 -0.000262 -0.000754
30846 163 0.000001 -0.000004 -0.000004 -0.000036 0.000013 -0.000018
30847 164 0.000449 -0.000195 0.000367 0.000470 0.000142 0.000225
30848 165 0.000081 -0.000032 0.000048 0.000604 -0.000044 -0.000150
30849 166 0.000002 0.000012 0.000007 -0.000007 0.000002 0.000007
30850 167 -0.000404 0.000134 -0.000266 0.000658 -0.000253 -0.000274
30851 168 -0.000314 0.000130 -0.000259 0.000232 -0.000156 -0.000276
30852 169 -0.000015 0.000041 0.000028 -0.000035 0.000023 -0.000005
30853 170 0.001443 -0.000612 0.001138 0.002668 0.000197 0.000134
30854 171 0.000018 0.000007 -0.000026 0.002853 -0.000031 -0.000056
30855 172 -0.001169 -0.000632 0.000762 -0.172883 0.006024 0.005162
30856 173 -0.003387 -0.000873 0.002409 -0.411588 0.013373 0.011570
30857 174 -0.000013 -0.000011 0.000008 -0.000852 0.000024 0.000027
30858 175 0.000930 0.000048 -0.000733 0.099250 -0.003254 -0.002731
30859 176 0.000512 0.000319 -0.000426 0.083092 -0.003322 -0.002651
30860 177 0.000004 0.000000 -0.000011 0.000479 0.000005 0.000004
30861 178 -0.000266 0.000404 0.000241 -0.000545 0.000145 -0.000118
30862 179 -0.000699 -0.000112 0.000550 -0.087145 0.003015 0.002667
30863 180 -0.000017 -0.000018 0.000052 -0.001372 -0.000018 -0.000039
30864 181 0.000698 -0.001284 -0.000766 0.002043 0.000104 -0.000167
30865 182 -0.000874 -0.000150 0.000702 -0.106017 0.003589 0.003161
30866 183 -0.000012 0.000003 0.000013 -0.000798 0.000039 0.000030
30867 184 -0.000779 -0.000248 0.000616 -0.099142 0.003165 0.002845
30868 185 0.000625 -0.000089 -0.000649 0.083855 -0.002970 -0.003024
30869 186 0.000021 -0.000003 -0.000033 0.002731 -0.000072 -0.000037
30870 187 0.001654 -0.000283 -0.001280 0.175173 -0.005897 -0.005370
30871 188 -0.003761 -0.000141 0.002820 -0.414044 0.013367 0.011707
30872 189 0.000015 0.000007 -0.000007 0.000249 -0.000025 -0.000075
30873 190 0.000896 0.000079 -0.000568 0.095023 -0.003051 -0.002497
30874 191 0.000873 0.000338 -0.000508 0.086360 -0.002374 -0.001617
30875 192 0.000083 0.000061 -0.000038 -0.000979 0.000101 0.000281
30876 193 -0.001843 -0.000651 0.001740 -0.201469 0.005677 0.004294
30877 194 -0.004174 -0.000898 0.003679 -0.452484 0.013611 0.010890
30878 195 -0.000085 -0.000071 0.000172 -0.004640 -0.000157 -0.000205
30879 196 -0.000140 0.000171 0.000080 -0.000156 0.000157 -0.000114
30880 197 -0.001170 -0.000093 0.000645 -0.116685 0.003376 0.002841
30881 198 -0.000002 -0.000006 -0.000007 0.000225 -0.000068 -0.000037
30882 199 -0.000829 -0.000119 0.000565 -0.094916 0.002894 0.002620
30883 200 0.000971 -0.000068 -0.000742 0.086953 -0.002021 -0.001945
30884 201 0.000175 0.000034 -0.000102 -0.000222 0.000247 0.000161
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30886 203 -0.004021 -0.000963 0.003621 -0.452997 0.012888 0.011573
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30888 205 -0.000016 -0.000610 -0.000377 0.000021 0.003746 -0.003571
30889 206 0.000656 0.000322 -0.000532 0.001046 -0.001260 -0.001309
30890 207 -0.000984 -0.000477 0.000766 0.000703 0.003403 0.003690
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30892 209 -0.000030 -0.000064 0.000107 -0.000310 -0.000184 -0.000169
30893 168 169 170 171 172 173
30894 0 -0.000019 -0.000004 0.000014 -0.000004 -0.000073 -0.000036
30895 1 -0.000001 -0.000288 -0.000026 0.000376 0.000000 0.000001
30896 2 0.000043 -0.000048 0.000467 0.000010 0.000002 0.000284
30897 3 0.000417 -0.033131 0.026481 -0.003239 0.001214 -0.000253
30898 4 0.000033 0.060278 -0.050205 0.006884 -0.004309 -0.000389
30899 5 0.000041 0.025464 -0.021343 0.002519 -0.002103 -0.000302
30900 6 -0.001233 0.058745 -0.053512 0.007432 -0.009828 -0.001001
30901 7 0.000756 -0.035255 0.038055 -0.007437 0.002810 -0.002092
30902 8 0.000182 -0.007848 0.009465 -0.006690 -0.001495 -0.000719
30903 9 0.000855 -0.014328 0.016351 -0.004736 0.004259 0.001590
30904 10 -0.000615 -0.010233 0.007874 -0.000356 0.001210 0.001265
30905 11 -0.000173 -0.007348 0.006809 -0.000378 0.001559 0.001650
30906 12 -0.001686 0.255413 -0.209428 0.031307 -0.016224 -0.001268
30907 13 0.000870 -0.186160 0.153862 -0.023747 0.012594 0.001003
30908 14 0.000196 -0.052585 0.043805 -0.006847 0.003714 0.000259
30909 15 0.002006 -0.365300 0.295402 -0.039964 0.021558 0.000406
30910 16 0.000586 -0.171236 0.142070 -0.022925 0.011746 0.001236
30911 17 0.000985 -0.165773 0.136656 -0.019441 0.011479 0.000362
30912 18 0.000885 -0.211167 0.173558 -0.025087 0.014505 0.000412
30913 19 -0.000750 0.221795 -0.187436 0.031581 -0.015799 -0.000738
30914 20 -0.000271 0.080660 -0.069498 0.012514 -0.005897 -0.000521
30915 21 0.001127 -0.177604 0.143511 -0.019098 0.011398 0.000332
30916 22 -0.000839 -0.312507 0.265734 -0.042955 0.030004 -0.000327
30917 23 -0.001735 -0.209758 0.176632 -0.028377 0.019240 0.000108
30918 24 -0.022295 -0.002199 0.022354 0.000108 -0.000817 -0.007432
30919 25 -0.000002 -0.004117 -0.000302 -0.011924 -0.000020 0.000045
30920 26 -0.002895 -0.000357 0.003588 -0.000028 0.017110 -0.017588
30921 27 0.000092 -0.017090 0.014213 -0.002690 0.001500 0.000702
30922 28 -0.000106 -0.016004 0.013346 -0.001887 0.001153 -0.000032
30923 29 0.000031 -0.011801 0.009867 -0.001368 0.001031 0.000210
30924 30 0.000019 0.004468 -0.003581 0.000611 -0.000242 0.000186
30925 31 -0.000104 0.004970 -0.004071 0.000499 -0.000455 -0.000542
30926 32 -0.000026 0.002715 -0.002121 0.000274 -0.000201 -0.000094
30927 33 0.000079 0.003648 -0.003023 0.000500 -0.000301 -0.000120
30928 34 -0.000072 0.001127 -0.000859 0.000051 -0.000023 0.000013
30929 35 0.000013 0.002441 -0.002037 0.000349 -0.000196 -0.000016
30930 36 0.000014 0.004008 -0.003366 0.000626 -0.000305 -0.000091
30931 37 0.000009 0.000440 -0.000383 0.000027 -0.000041 0.000016
30932 38 -0.000067 0.000578 -0.000440 0.000032 -0.000021 0.000029
30933 39 0.000464 0.027219 0.032137 0.003429 0.001245 -0.000258
30934 40 -0.000004 0.049496 0.060918 0.007192 0.004428 0.000439
30935 41 0.000026 -0.020743 -0.025790 -0.003019 -0.002140 -0.000204
30936 42 -0.001245 -0.047306 -0.063923 -0.008186 -0.009910 -0.000992
30937 43 -0.000740 -0.027417 -0.044426 -0.008453 -0.002915 0.001908
30938 44 0.000147 0.005968 0.010877 0.007007 -0.001436 -0.000650
30939 45 0.000837 0.010969 0.018915 0.005128 0.004293 0.001641
30940 46 0.000604 -0.008428 -0.009571 -0.000286 -0.001214 -0.001231
30941 47 -0.000164 0.005844 0.008050 0.000453 0.001563 0.001625
30942 48 -0.001742 -0.209481 -0.253945 -0.033881 -0.016615 -0.001042
30943 49 -0.000881 -0.152872 -0.186833 -0.025803 -0.012929 -0.000824
30944 50 0.000195 0.043233 0.053285 0.007519 0.003821 0.000222
30945 51 0.002118 0.300280 0.358978 0.043235 0.022080 0.000148
30946 52 -0.000580 -0.140647 -0.172597 -0.024945 -0.012080 -0.001069
30947 53 0.001019 0.135712 0.165383 0.021093 0.011722 0.000218
30948 54 0.000910 0.173371 0.210719 0.027318 0.014847 0.000216
30949 55 0.000712 0.181619 0.227033 0.034422 0.016258 0.000519
30950 56 -0.000251 -0.066273 -0.084475 -0.013764 -0.006112 -0.000626
30951 57 0.001177 0.144895 0.173091 0.020545 0.011548 0.000089
30952 58 0.000885 -0.257961 -0.324516 -0.047464 -0.030749 0.000534
30953 59 -0.001783 0.176008 0.219333 0.031711 0.020057 -0.000005
30954 60 0.000022 0.014033 0.017247 0.002910 0.001543 0.000690
30955 61 0.000025 -0.013026 -0.016065 -0.002001 -0.001175 0.000057
30956 62 0.000067 0.009631 0.011941 0.001524 0.001056 0.000200
30957 63 0.000011 -0.003705 -0.004374 -0.000672 -0.000243 0.000221
30958 64 0.000040 0.004221 0.005125 0.000543 0.000473 0.000544
30959 65 -0.000008 -0.002298 -0.002636 -0.000286 -0.000205 -0.000068
30960 66 0.000049 -0.002993 -0.003667 -0.000534 -0.000308 -0.000108
30961 67 0.000041 0.000928 0.001034 0.000056 0.000021 -0.000005
30962 68 -0.000015 -0.001987 -0.002451 -0.000375 -0.000203 -0.000005
30963 69 -0.000026 -0.003240 -0.004026 -0.000646 -0.000312 -0.000072
30964 70 -0.000006 0.000321 0.000413 0.000035 0.000042 -0.000013
30965 71 -0.000024 -0.000527 -0.000587 -0.000041 -0.000023 0.000028
30966 72 0.000088 0.009558 0.011455 0.001717 0.000750 -0.000061
30967 73 -0.000096 -0.019346 -0.023317 -0.003475 -0.001605 -0.000314
30968 74 0.000301 -0.006843 -0.008585 -0.001930 -0.001149 -0.001649
30969 75 0.000285 -0.004350 -0.004818 -0.000941 -0.000612 -0.001214
30970 76 0.000052 0.002775 0.002636 0.000395 -0.000229 -0.000585
30971 77 0.000044 0.000285 0.000310 0.000053 -0.000081 -0.000278
30972 78 -0.000068 -0.006642 -0.007641 -0.000894 -0.000376 0.000227
30973 79 -0.000098 0.003829 0.005061 0.001114 0.000698 0.000789
30974 80 -0.000059 0.012356 0.014508 0.002256 0.001200 0.000944
30975 81 -0.000420 0.000712 0.000565 -0.000514 -0.000322 -0.000672
30976 82 0.000123 0.001772 0.001798 0.000064 0.000019 0.000236
30977 83 -0.000219 -0.004092 -0.004689 -0.000582 -0.000290 -0.000321
30978 84 0.000264 0.010045 0.011694 0.001360 0.000591 -0.000005
30979 85 -0.000213 -0.016286 -0.018844 -0.001933 -0.000822 0.000087
30980 86 0.000585 0.023537 0.028765 0.004591 0.002470 0.000921
30981 87 -0.000398 -0.009937 -0.011284 -0.001032 -0.000398 0.000165
30982 88 -0.000577 -0.008491 -0.009601 -0.001049 -0.000473 -0.000420
30983 89 -0.000102 -0.007066 -0.009048 -0.001853 -0.001146 -0.001096
30984 90 -0.000010 0.005033 0.006429 0.000943 0.000380 -0.000221
30985 91 -0.000423 0.005602 0.007497 0.001401 -0.000083 -0.003039
30986 92 0.000773 -0.002708 -0.004271 -0.001407 0.000863 0.005617
30987 93 -0.000148 0.002177 0.000854 0.000239 -0.000547 -0.002381
30988 94 -0.000833 0.006137 0.007797 0.001922 -0.000848 -0.007199
30989 95 -0.000166 -0.002193 -0.002650 -0.000154 -0.000486 -0.001438
30990 96 -0.000291 0.011183 0.013708 0.001641 0.000509 -0.002226
30991 97 0.000358 -0.014513 -0.018140 -0.002271 -0.000707 0.002429
30992 98 -0.000271 0.006606 0.006775 0.000828 -0.000251 -0.003518
30993 99 0.000366 -0.011409 0.009295 -0.001529 0.000721 -0.000103
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30995 101 0.000353 0.008540 -0.007274 0.001927 -0.001102 -0.001659
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32256 96 -0.000218 0.001048 -0.001014 0.001391 -0.001315 0.001224
32257 97 -0.000141 0.000731 -0.000514 0.000686 -0.000449 0.000459
32258 98 0.000041 -0.000244 0.000140 -0.000181 0.000097 -0.000110
32259 99 -0.000228 0.000455 -0.000373 -0.000297 -0.000351 -0.000296
32260 100 0.000164 -0.000330 -0.000123 -0.000028 -0.000100 -0.000206
32261 101 0.000010 -0.000021 0.000017 0.000002 0.000097 0.000113
32262 102 0.000021 -0.000029 -0.003744 -0.002532 -0.003928 -0.004679
32263 103 0.000008 -0.000010 -0.002965 -0.002013 -0.002996 -0.003570
32264 104 0.000010 -0.000009 -0.001534 -0.001045 -0.001665 -0.001983
32265 105 -0.000000 -0.000010 0.000194 0.000108 0.000179 0.000220
32266 106 -0.000006 0.000030 -0.000210 -0.000116 -0.000201 -0.000248
32267 107 0.000020 0.000014 -0.001309 -0.000756 -0.001096 -0.001355
32268 108 -0.000009 -0.000059 -0.000097 -0.000060 -0.000096 -0.000118
32269 109 -0.000135 -0.000244 -0.000081 -0.000013 0.000044 -0.000001
32270 110 0.000057 0.000266 0.000015 -0.000029 -0.000055 -0.000020
32271 111 -0.000228 0.001078 0.001474 0.000848 0.001072 0.001439
32272 112 0.000149 -0.000754 -0.000737 -0.000412 -0.000352 -0.000531
32273 113 0.000042 -0.000241 -0.000195 -0.000109 -0.000072 -0.000123
32274 114 -0.000011 0.000055 0.000001 -0.000009 -0.000054 -0.000043
32275 115 0.000057 -0.000297 -0.000131 -0.000043 -0.000003 -0.000068
32276 116 0.000390 -0.002067 -0.000593 -0.000129 -0.000062 -0.000472
32277 117 -0.000002 -0.000009 0.000268 0.000182 0.000341 0.000408
32278 118 -0.000095 0.000030 -0.001612 -0.000949 -0.001508 -0.001709
32279 119 0.000056 -0.000010 0.001279 0.000770 0.001262 0.001440
32280 120 0.000031 -0.000032 -0.010823 -0.007172 -0.011353 -0.013457
32281 121 0.000021 -0.000012 -0.007900 -0.005260 -0.008072 -0.009575
32282 122 0.000010 -0.000014 -0.004302 -0.002862 -0.004216 -0.004998
32283 123 -0.000170 0.000360 -0.001208 -0.000857 -0.000994 -0.001096
32284 124 0.000094 -0.000203 0.000509 0.000371 0.000440 0.000476
32285 125 0.000039 -0.000078 -0.000105 -0.000052 -0.000193 -0.000248
32286 126 0.000011 -0.000131 0.000006 0.000021 0.000010 -0.000014
32287 127 0.000016 -0.000211 -0.000001 0.000024 0.000030 -0.000023
32288 128 0.000016 -0.000153 0.000011 0.000016 0.000040 -0.000034
32289 129 0.000010 -0.000130 0.000001 0.000021 -0.000006 -0.000014
32290 130 -0.000016 0.000209 -0.000007 -0.000018 0.000024 0.000025
32291 131 0.000015 -0.000151 -0.000007 0.000016 -0.000031 -0.000036
32292 132 -0.000007 0.000048 -0.000001 -0.000012 -0.000006 0.000009
32293 133 -0.000011 0.000122 -0.000001 -0.000016 -0.000010 0.000021
32294 134 -0.000011 0.000112 -0.000003 -0.000015 -0.000013 0.000021
32295 135 -0.000007 0.000048 -0.000002 -0.000010 0.000003 0.000009
32296 136 0.000010 -0.000121 0.000003 0.000013 -0.000006 -0.000019
32297 137 -0.000011 0.000113 -0.000001 -0.000013 0.000009 0.000022
32298 138 0.311031 -0.009845 0.000033 0.000140 0.000025 -0.000317
32299 139 -0.000197 0.000005 0.000027 -0.000024 -0.000018 0.000002
32300 140 -0.354423 0.011113 -0.000038 -0.000173 -0.000033 0.000383
32301 141 -0.026980 0.000864 -0.000021 -0.000101 -0.000007 0.000072
32302 142 0.000020 -0.000001 0.000005 -0.000000 -0.000004 -0.000001
32303 143 0.033363 -0.001036 -0.000006 -0.000035 -0.000000 -0.000005
32304 144 0.006206 -0.000337 0.000035 0.000176 0.000010 -0.000093
32305 145 0.000006 -0.000000 -0.000004 0.000001 0.000011 0.000001
32306 146 0.014595 -0.000871 -0.000009 -0.000033 -0.000002 0.000025
32307 147 -0.052224 0.003585 -0.000017 -0.000168 -0.000012 0.000051
32308 148 -0.000085 0.000008 -0.000029 0.000006 0.000033 0.000005
32309 149 -0.163519 0.010078 -0.000064 -0.000522 -0.000027 0.000158
32310 150 0.000478 -0.000016 0.000006 0.000026 0.000002 -0.000027
32311 151 0.000001 -0.000001 0.000227 -0.000048 -0.000124 -0.000010
32312 152 0.000024 -0.000102 0.000056 0.000269 0.000014 -0.000157
32313 153 0.008834 -0.000361 0.000100 0.000476 0.000022 -0.000241
32314 154 -0.000006 -0.000000 0.000240 -0.000048 -0.000124 -0.000013
32315 155 -0.007652 0.000327 -0.000172 -0.000803 -0.000037 0.000429
32316 156 -0.082541 0.003229 -0.001609 -0.007433 -0.000320 0.003850
32317 157 0.000082 0.000000 0.000532 -0.000074 -0.000356 -0.000048
32318 158 0.091295 -0.003581 0.001855 0.008697 0.000384 -0.004470
32319 159 -0.009892 0.000284 -0.000010 -0.000043 -0.000004 0.000045
32320 160 -0.000028 -0.000000 0.000064 -0.000015 -0.000037 -0.000002
32321 161 -0.038116 0.001005 -0.000026 -0.000103 -0.000006 0.000084
32322 162 0.127059 -0.003543 0.000093 0.000344 0.000018 -0.000290
32323 163 0.000287 -0.000008 0.000047 -0.000011 -0.000016 -0.000000
32324 164 0.412618 -0.011208 0.000238 0.000845 0.000042 -0.000788
32325 165 -0.064264 0.001428 -0.000011 -0.000048 -0.000005 0.000055
32326 166 -0.000005 0.000000 -0.000028 0.000006 0.000021 0.000002
32327 167 -0.014010 0.000318 0.000014 0.000075 0.000003 -0.000024
32328 168 0.716881 -0.015976 0.000059 0.000172 0.000034 -0.000469
32329 169 0.000056 -0.000003 -0.000022 0.000006 0.000027 0.000001
32330 170 0.154461 -0.003467 0.000007 0.000008 0.000007 -0.000098
32331 171 0.000080 0.003651 -0.000001 0.000002 0.000005 0.000005
32332 172 -0.011210 -0.449687 -0.000014 0.000201 -0.000050 -0.000506
32333 173 0.006316 0.255565 0.000009 -0.000149 0.000018 0.000313
32334 174 0.000002 -0.000282 0.000003 -0.000004 -0.000000 0.000003
32335 175 0.001045 0.041313 -0.000005 -0.000014 0.000010 0.000043
32336 176 -0.000526 -0.021922 -0.000002 0.000011 -0.000002 -0.000024
32337 177 0.000003 0.000133 -0.000001 -0.000002 -0.000000 -0.000000
32338 178 0.000000 0.000022 0.000002 0.000000 0.000002 0.000000
32339 179 -0.001791 -0.056119 0.000002 -0.000014 0.000002 -0.000043
32340 180 -0.000063 -0.001396 0.000001 0.000002 0.000000 0.000002
32341 181 -0.000007 -0.000136 -0.000003 0.000000 -0.000007 0.000001
32342 182 0.019823 0.619997 -0.000036 0.000152 -0.000027 0.000531
32343 183 0.000003 -0.000264 -0.000003 -0.000003 -0.000001 0.000002
32344 184 -0.001051 -0.041439 0.000008 0.000010 0.000016 -0.000039
32345 185 -0.000531 -0.022014 0.000011 0.000005 0.000003 -0.000022
32346 186 0.000075 0.003469 0.000002 0.000005 -0.000009 0.000007
32347 187 0.011294 0.451035 -0.000174 -0.000120 -0.000104 0.000466
32348 188 0.006370 0.256552 -0.000120 -0.000100 -0.000052 0.000291
32349 189 0.000006 0.000132 0.000002 -0.000004 -0.000001 0.000008
32350 190 -0.000142 -0.014208 0.000075 0.000048 0.000022 -0.000059
32351 191 0.000139 0.010137 -0.000058 -0.000045 -0.000009 0.000037
32352 192 -0.000092 -0.001134 0.000022 -0.000006 0.000006 -0.000011
32353 193 0.001838 0.162575 -0.000803 -0.000429 -0.000327 0.000479
32354 194 -0.001083 -0.094397 0.000394 0.000392 0.000264 -0.000358
32355 195 -0.000021 0.000010 0.000013 0.000056 0.000004 -0.000053
32356 196 -0.000000 -0.000000 -0.000080 0.000017 0.000070 0.000005
32357 197 -0.000035 0.000501 -0.000008 -0.000029 -0.000004 0.000050
32358 198 0.000007 0.000122 -0.000004 -0.000004 -0.000002 0.000007
32359 199 0.000144 0.014048 0.000041 -0.000089 0.000013 0.000069
32360 200 0.000140 0.010046 0.000034 -0.000074 0.000001 0.000041
32361 201 -0.000090 -0.001010 -0.000039 -0.000008 0.000002 -0.000001
32362 202 -0.001874 -0.160652 -0.000466 0.000905 -0.000244 -0.000591
32363 203 -0.001105 -0.093351 -0.000149 0.000628 -0.000187 -0.000421
32364 204 0.000052 -0.000153 0.000005 0.000035 0.000007 -0.000055
32365 205 0.000000 -0.000001 -0.000013 0.000002 -0.000011 -0.000001
32366 206 -0.000009 -0.000050 -0.000002 -0.000009 -0.000000 0.000005
32367 207 -0.000032 0.000115 -0.000004 -0.000025 -0.000004 0.000035
32368 208 0.000000 -0.000001 0.000003 -0.000001 0.000007 0.000001
32369 209 0.000000 0.000009 0.000000 0.000002 0.000000 0.000002
32370
32371
32372-----------
32373IR SPECTRUM
32374-----------
32375
32376 Mode freq (cm**-1) T**2 TX TY TZ
32377-------------------------------------------------------------------
32378 6: 18.99 2.319679 ( -0.301260 -0.020584 1.492815)
32379 7: 24.56 0.184193 ( 0.037282 0.404415 -0.138750)
32380 8: 36.71 0.102380 ( -0.026671 -0.234337 -0.216228)
32381 9: 39.72 0.002731 ( 0.004093 -0.023014 -0.046745)
32382 10: 45.63 0.100537 ( -0.288668 -0.013894 0.130439)
32383 11: 53.70 0.049406 ( 0.079081 0.187009 -0.090442)
32384 12: 54.96 0.003510 ( -0.013385 -0.056593 -0.011301)
32385 13: 64.57 0.211620 ( 0.003860 0.459926 0.008567)
32386 14: 68.40 0.493586 ( 0.642815 0.116387 -0.258513)
32387 15: 75.75 0.174376 ( -0.177174 0.376511 0.034995)
32388 16: 80.91 0.233955 ( 0.077841 -0.084154 0.469908)
32389 17: 81.54 0.371594 ( 0.024622 0.064044 -0.605711)
32390 18: 92.74 0.090202 ( 0.114679 -0.134756 -0.242675)
32391 19: 115.86 0.129867 ( -0.281127 0.060779 -0.217118)
32392 20: 120.43 2.242313 ( -1.440762 -0.019632 -0.407593)
32393 21: 122.89 0.201112 ( -0.019056 0.448038 -0.003257)
32394 22: 141.13 1.408622 ( -1.180597 -0.110206 0.051642)
32395 23: 148.21 0.154005 ( -0.158456 -0.285678 -0.217450)
32396 24: 166.21 4.610369 ( -1.773618 0.018113 1.210092)
32397 25: 172.23 1.604274 ( -0.049943 -1.253576 -0.174144)
32398 26: 179.85 0.007660 ( 0.035000 -0.054516 0.058844)
32399 27: 187.96 1.794503 ( 1.323565 0.196630 -0.063376)
32400 28: 197.29 2.946176 ( 0.025887 -1.715728 0.042216)
32401 29: 202.46 2.977681 ( 0.493717 -0.297693 -1.626439)
32402 30: 211.32 0.326283 ( 0.019511 -0.567033 0.066146)
32403 31: 217.25 2.327201 ( -0.995976 0.090871 1.151944)
32404 32: 221.86 1.835294 ( 0.108768 1.349436 0.049872)
32405 33: 232.00 1.081161 ( 0.543791 -0.651386 -0.600956)
32406 34: 232.33 1.754767 ( -0.832913 -0.419741 0.940660)
32407 35: 246.93 0.276582 ( -0.484778 -0.002574 0.203875)
32408 36: 253.01 0.151678 ( 0.162987 0.306975 0.175726)
32409 37: 255.44 0.185838 ( -0.355251 -0.153134 -0.190222)
32410 38: 257.29 0.549618 ( 0.061904 0.730197 0.112240)
32411 39: 265.31 5.034570 ( -0.989798 0.029253 2.013458)
32412 40: 308.64 2.382174 ( 0.302883 1.228260 0.884202)
32413 41: 313.25 1.108905 ( 0.162566 1.011160 -0.245016)
32414 42: 326.80 1.771983 ( -0.260486 0.035348 1.304945)
32415 43: 334.02 6.142121 ( 2.379350 0.540125 0.434831)
32416 44: 335.23 2.165951 ( 0.973828 -1.101964 -0.057314)
32417 45: 356.86 0.486962 ( -0.158249 0.558011 0.387999)
32418 46: 358.11 4.375193 ( -1.031493 0.087859 1.817553)
32419 47: 365.40 1.673670 ( -1.016653 -0.086284 -0.795388)
32420 48: 370.08 0.125484 ( 0.007971 0.353970 0.011217)
32421 49: 377.00 1.087670 ( -0.064568 1.039966 -0.044411)
32422 50: 388.80 1.043172 ( 0.804741 0.056866 -0.626363)
32423 51: 397.28 0.045187 ( -0.064403 0.198263 0.041606)
32424 52: 403.12 0.015859 ( 0.046464 0.108073 -0.044950)
32425 53: 442.43 1.828189 ( 0.064593 1.350562 -0.000318)
32426 54: 449.32 7.874217 ( -0.846857 0.283406 2.660213)
32427 55: 469.60 22.310220 ( -3.314125 -0.053856 3.365099)
32428 56: 471.60 1.285946 ( 0.028556 -0.125980 1.126614)
32429 57: 472.44 6.207056 ( 0.036318 -2.490967 -0.028631)
32430 58: 480.74 1.953360 ( 0.020167 1.397462 -0.007225)
32431 59: 483.34 0.876303 ( -0.058259 -0.923430 -0.142078)
32432 60: 497.46 3.340438 ( -1.497832 0.098500 1.042705)
32433 61: 509.47 0.747852 ( 0.057663 -0.858184 -0.089703)
32434 62: 527.91 13.987840 ( -3.078454 -0.046062 2.123403)
32435 63: 547.06 27.020998 ( 0.042823 5.197798 0.045337)
32436 64: 569.30 10.281504 ( 3.162074 0.088534 -0.524362)
32437 65: 575.67 2.276344 ( 1.505908 0.030160 -0.087607)
32438 66: 582.49 0.084118 ( -0.035034 -0.279207 -0.070244)
32439 67: 613.01 0.272339 ( 0.041729 -0.520015 0.013484)
32440 68: 615.08 3.326062 ( -0.292681 0.007688 -1.800094)
32441 69: 622.96 11.298119 ( 2.438996 0.066209 2.311933)
32442 70: 630.46 50.860395 ( 4.075405 0.109615 -5.851449)
32443 71: 642.33 8.042631 ( 0.158638 2.830260 0.084215)
32444 72: 644.55 26.984927 ( 4.938221 -0.373797 -1.568178)
32445 73: 647.87 28.560158 ( 0.125060 5.342673 0.019042)
32446 74: 653.55 13.839533 ( -1.418885 -0.230297 -3.431219)
32447 75: 689.64 49.824684 ( -0.295589 -7.050991 0.144348)
32448 76: 692.82 108.958355 ( 10.428784 -0.128066 0.427110)
32449 77: 701.59 138.501439 ( 5.082822 -0.179313 -10.612926)
32450 78: 702.20 46.539358 ( 4.038849 -0.053732 5.497651)
32451 79: 713.69 71.636075 ( 0.062117 8.463581 -0.004626)
32452 80: 723.79 42.545356 ( 0.138988 6.520130 -0.118097)
32453 81: 730.79 24.694165 ( 1.855679 -0.002639 -4.609839)
32454 82: 735.49 96.964627 ( -0.042276 9.846892 0.039343)
32455 83: 745.49 38.168557 ( -5.936825 0.081851 -1.707620)
32456 84: 806.54 0.375779 ( 0.027677 0.610196 0.051710)
32457 85: 809.12 1.435258 ( -1.193889 -0.038775 0.091565)
32458 86: 816.46 28.863393 ( -0.059653 5.368495 -0.197738)
32459 87: 824.51 13.169591 ( 0.887362 -0.816167 -3.422872)
32460 88: 827.44 3.675692 ( -0.470719 -0.724913 1.711320)
32461 89: 844.21 63.947105 ( 4.378605 0.005210 -6.691405)
32462 90: 860.56 4.388923 ( 0.002822 2.094969 -0.004556)
32463 91: 867.69 0.006127 ( -0.017630 -0.062246 0.044059)
32464 92: 886.06 95.363241 ( 9.705156 0.005720 1.083126)
32465 93: 915.31 0.226234 ( -0.150066 0.362910 0.268347)
32466 94: 915.57 0.260146 ( 0.235497 0.239759 -0.383670)
32467 95: 928.03 0.840263 ( -0.034838 -0.915077 -0.041022)
32468 96: 930.61 0.983677 ( -0.765550 -0.439245 -0.452409)
32469 97: 930.96 2.469368 ( 0.157354 -1.563435 0.016742)
32470 98: 941.31 1.393935 ( -1.019977 0.001623 0.594625)
32471 99: 963.18 0.076432 ( -0.103030 -0.091215 0.239785)
32472 100: 963.57 1.076640 ( -0.041075 0.036173 1.036168)
32473 101: 976.63 0.281904 ( 0.013804 0.530376 0.020345)
32474 102: 979.98 0.106433 ( -0.061910 -0.315248 0.056729)
32475 103: 986.47 0.086294 ( -0.140483 0.174275 -0.190227)
32476 104: 987.29 10.163362 ( -0.123167 -3.184237 -0.093950)
32477 105: 991.40 1.439483 ( -0.027336 -1.196529 -0.083987)
32478 106: 993.54 1.682490 ( -0.755681 -0.062168 -1.052412)
32479 107: 1002.35 2.677317 ( 0.962097 0.045329 -1.322736)
32480 108: 1003.17 2.494100 ( 0.576723 0.044789 1.469518)
32481 109: 1020.58 37.437034 ( 3.755435 -0.369633 -4.816338)
32482 110: 1024.84 76.530498 ( 0.169219 8.745726 -0.118930)
32483 111: 1034.18 8.621190 ( -0.354350 2.795574 0.824858)
32484 112: 1034.57 8.220989 ( -1.035256 -1.175657 2.401471)
32485 113: 1036.82 4.212019 ( -1.405809 0.090135 1.492514)
32486 114: 1042.68 10.170257 ( 0.754005 0.006793 3.098659)
32487 115: 1044.22 3.290105 ( -0.038748 1.812583 -0.056091)
32488 116: 1044.33 0.672029 ( -0.654000 0.248973 0.426995)
32489 117: 1081.87 9.799440 ( -1.907235 0.006393 2.482308)
32490 118: 1084.25 0.518791 ( 0.061826 0.716758 -0.035025)
32491 119: 1105.78 0.084047 ( -0.124693 -0.229742 0.125370)
32492 120: 1111.35 6.761310 ( 2.414307 0.082269 -0.962114)
32493 121: 1140.28 40.838824 ( -0.791286 3.284262 -5.424603)
32494 122: 1141.21 117.469941 ( 0.656618 -10.612219 -2.102283)
32495 123: 1144.71 173.671668 ( 10.476507 0.737422 -7.960571)
32496 124: 1157.94 1.495476 ( 0.006784 -1.222831 -0.010675)
32497 125: 1159.79 2.449394 ( -0.021733 -0.009357 -1.564875)
32498 126: 1176.42 39.738231 ( -4.957496 0.026334 -3.893684)
32499 127: 1185.07 31.907873 ( 5.566998 0.119652 -0.949783)
32500 128: 1193.16 159.625952 ( -0.631035 -12.618141 -0.101301)
32501 129: 1195.03 22.900932 ( 4.670867 -0.378918 0.969721)
32502 130: 1197.33 122.957872 ( 10.899838 -0.455443 -1.985943)
32503 131: 1208.54 60.630896 ( -0.163811 7.784855 0.009427)
32504 132: 1215.67 131.047756 ( 10.769012 0.235792 -3.875634)
32505 133: 1234.48 5.071156 ( 0.513313 1.963649 -0.975575)
32506 134: 1235.07 53.302991 ( 3.289470 -0.349826 -6.508456)
32507 135: 1266.78 0.106964 ( -0.092314 0.313563 0.010960)
32508 136: 1270.00 69.296391 ( 8.320861 0.226324 0.091872)
32509 137: 1270.74 12.040657 ( -0.401673 3.446289 -0.049060)
32510 138: 1281.21 9.013044 ( 2.652284 0.017186 1.406463)
32511 139: 1305.37 7.729517 ( -1.877894 0.031555 2.049886)
32512 140: 1306.38 27.384114 ( -0.053529 5.232665 0.021573)
32513 141: 1314.39 48.953989 ( -0.054987 6.996276 -0.055626)
32514 142: 1324.54 179.985061 ( 9.741311 -0.063841 9.224307)
32515 143: 1340.31 5.159280 ( 0.031654 -2.271180 0.004454)
32516 144: 1342.21 4.229550 ( 0.062703 0.027734 -2.055444)
32517 145: 1385.63 30.494886 ( 0.441059 -5.444694 0.809725)
32518 146: 1386.45 17.170670 ( 0.296539 1.097512 3.984746)
32519 147: 1388.98 4.434223 ( 1.909956 -0.248034 0.851335)
32520 148: 1390.10 19.907342 ( 3.389749 1.945052 2.152607)
32521 149: 1392.03 48.643968 ( 1.444778 -6.820893 0.178902)
32522 150: 1400.10 67.833263 ( 6.716488 0.703729 -4.714532)
32523 151: 1413.40 7.254686 ( 1.597910 -2.137160 0.365946)
32524 152: 1414.48 8.333345 ( -2.207280 -1.793100 -0.496040)
32525 153: 1437.80 28.110541 ( -0.021594 -5.301869 0.016045)
32526 154: 1445.68 18.730045 ( 0.244333 0.007117 4.320914)
32527 155: 1463.70 2.886465 ( 0.075575 1.082449 1.307309)
32528 156: 1463.91 1.944052 ( 0.269851 0.661823 -1.197172)
32529 157: 1467.44 1.073383 ( -0.120071 -0.812722 -0.631229)
32530 158: 1467.65 0.558868 ( 0.336240 0.373248 -0.553622)
32531 159: 1473.38 3.913704 ( 1.709376 0.994377 -0.054324)
32532 160: 1474.27 3.200962 ( -1.681941 0.413837 0.448079)
32533 161: 1482.43 15.496251 ( 0.896638 -0.019829 3.833001)
32534 162: 1482.76 21.204679 ( -0.895569 -0.283133 -4.508045)
32535 163: 1486.12 29.579077 ( 0.724835 5.249712 -1.222379)
32536 164: 1486.36 16.087124 ( -0.750317 3.119036 2.407440)
32537 165: 1492.47 9.700787 ( -2.977938 -0.060615 -0.910495)
32538 166: 1500.60 41.540107 ( -5.576749 -2.927592 1.367182)
32539 167: 1502.30 43.881610 ( -5.759265 2.883481 1.548551)
32540 168: 1507.32 5.492148 ( 2.237016 -0.013611 0.698372)
32541 169: 1565.89 0.143565 ( -0.159379 -0.343413 -0.015210)
32542 170: 1567.70 2.800954 ( 1.587999 0.014436 0.528209)
32543 171: 1572.92 0.012063 ( -0.036917 -0.098238 0.032392)
32544 172: 1580.99 2.334926 ( 1.288884 0.030460 0.820230)
32545 173: 1596.26 30.194505 ( 3.614497 0.035555 -4.138678)
32546 174: 1605.99 2.033695 ( 0.656740 -0.010817 -1.265809)
32547 175: 1889.37 1115.145937 ( 26.222327 0.019839 -20.676922)
32548 176: 1912.26 1296.393435 ( -0.005811 36.005453 0.027631)
32549 177: 1989.99 1265.264592 ( 27.381324 0.013163 22.705231)
32550 178: 3005.33 34.979758 ( -0.597931 4.520243 3.766914)
32551 179: 3005.44 34.890288 ( 0.681437 3.867088 -4.412659)
32552 180: 3010.09 25.172374 ( -0.434198 3.737294 3.319108)
32553 181: 3010.21 30.927249 ( -0.495764 -2.567694 4.907995)
32554 182: 3025.71 29.981062 ( -5.428583 0.620599 -0.355541)
32555 183: 3026.30 21.873183 ( 4.532914 0.995761 0.578216)
32556 184: 3073.46 4.458719 ( 0.982172 1.868414 -0.055538)
32557 185: 3073.47 23.313020 ( 4.804742 -0.303472 -0.367942)
32558 186: 3075.84 38.638192 ( 4.835295 -2.753560 2.770563)
32559 187: 3075.92 40.185943 ( 4.457611 1.121247 4.365599)
32560 188: 3076.42 42.680451 ( 3.683340 4.299615 -3.259872)
32561 189: 3076.58 36.449590 ( -1.803992 4.279698 3.857381)
32562 190: 3081.09 37.309795 ( -0.737934 -6.063075 -0.066121)
32563 191: 3081.11 68.383515 ( -8.219683 0.580727 -0.695043)
32564 192: 3087.56 62.646515 ( -6.953918 3.143206 2.099950)
32565 193: 3088.00 93.338123 ( 2.230885 9.346936 -0.998027)
32566 194: 3108.42 22.704405 ( 4.233100 -0.023267 -2.187402)
32567 195: 3116.67 7.939334 ( 1.603013 -0.008077 2.317244)
32568 196: 3121.87 69.234677 ( -0.592268 1.661627 8.131598)
32569 197: 3122.59 39.640571 ( 1.233977 1.380382 -6.017675)
32570 198: 3123.85 3.002649 ( -0.705192 0.039017 -1.582350)
32571 199: 3125.71 5.445480 ( 0.101156 -2.331095 0.035247)
32572 200: 3127.44 7.163694 ( 2.592328 0.006663 -0.665946)
32573 201: 3134.66 78.812370 ( -1.146127 -0.000306 8.803338)
32574 202: 3134.93 2.279806 ( -0.975119 0.058912 -1.151294)
32575 203: 3144.66 53.576448 ( -0.052751 7.319295 -0.039851)
32576 204: 3148.55 41.153030 ( -6.260088 0.006329 -1.401532)
32577 205: 3154.80 40.371688 ( 1.183606 -0.035760 -6.242554)
32578 206: 3241.03 5.912057 ( 0.306165 -2.402144 -0.219140)
32579 207: 3241.31 3.229498 ( 1.456307 0.456280 -0.948935)
32580 208: 3261.89 1.139644 ( -0.024300 1.066594 -0.037844)
32581 209: 3261.98 0.233448 ( 0.185609 0.058868 0.442189)
32582
32583The first frequency considered to be a vibration is 6
32584The total number of vibrations considered is 204
32585
32586
32587--------------------------
32588THERMOCHEMISTRY AT 298.15K
32589--------------------------
32590
32591Temperature ... 298.15 K
32592Pressure ... 1.00 atm
32593Total Mass ... 550.35 AMU
32594
32595Throughout the following assumptions are being made:
32596 (1) The electronic state is orbitally nondegenerate
32597 (2) There are no thermally accessible electronically excited states
32598 (3) Hindered rotations indicated by low frequency modes are not
32599 treated as such but are treated as vibrations and this may
32600 cause some error
32601 (4) All equations used are the standard statistical mechanics
32602 equations for an ideal gas
32603 (5) All vibrations are strictly harmonic
32604
32605freq. 18.99 E(vib) ... 0.57
32606freq. 24.56 E(vib) ... 0.56
32607freq. 36.71 E(vib) ... 0.54
32608freq. 39.72 E(vib) ... 0.54
32609freq. 45.63 E(vib) ... 0.53
32610freq. 53.70 E(vib) ... 0.52
32611freq. 54.96 E(vib) ... 0.52
32612freq. 64.57 E(vib) ... 0.50
32613freq. 68.40 E(vib) ... 0.50
32614freq. 75.75 E(vib) ... 0.49
32615freq. 80.91 E(vib) ... 0.48
32616freq. 81.54 E(vib) ... 0.48
32617freq. 92.74 E(vib) ... 0.47
32618freq. 115.86 E(vib) ... 0.44
32619freq. 120.43 E(vib) ... 0.44
32620freq. 122.89 E(vib) ... 0.43
32621freq. 141.13 E(vib) ... 0.41
32622freq. 148.21 E(vib) ... 0.41
32623freq. 166.21 E(vib) ... 0.39
32624freq. 172.23 E(vib) ... 0.38
32625freq. 179.85 E(vib) ... 0.37
32626freq. 187.96 E(vib) ... 0.36
32627freq. 197.29 E(vib) ... 0.35
32628freq. 202.46 E(vib) ... 0.35
32629freq. 211.32 E(vib) ... 0.34
32630freq. 217.25 E(vib) ... 0.34
32631freq. 221.86 E(vib) ... 0.33
32632freq. 232.00 E(vib) ... 0.32
32633freq. 232.33 E(vib) ... 0.32
32634freq. 246.93 E(vib) ... 0.31
32635freq. 253.01 E(vib) ... 0.30
32636freq. 255.44 E(vib) ... 0.30
32637freq. 257.29 E(vib) ... 0.30
32638freq. 265.31 E(vib) ... 0.29
32639freq. 308.64 E(vib) ... 0.26
32640freq. 313.25 E(vib) ... 0.25
32641freq. 326.80 E(vib) ... 0.24
32642freq. 334.02 E(vib) ... 0.24
32643freq. 335.23 E(vib) ... 0.24
32644freq. 356.86 E(vib) ... 0.22
32645freq. 358.11 E(vib) ... 0.22
32646freq. 365.40 E(vib) ... 0.22
32647freq. 370.08 E(vib) ... 0.21
32648freq. 377.00 E(vib) ... 0.21
32649freq. 388.80 E(vib) ... 0.20
32650freq. 397.28 E(vib) ... 0.20
32651freq. 403.12 E(vib) ... 0.19
32652freq. 442.43 E(vib) ... 0.17
32653freq. 449.32 E(vib) ... 0.17
32654freq. 469.60 E(vib) ... 0.16
32655freq. 471.60 E(vib) ... 0.15
32656freq. 472.44 E(vib) ... 0.15
32657freq. 480.74 E(vib) ... 0.15
32658freq. 483.34 E(vib) ... 0.15
32659freq. 497.46 E(vib) ... 0.14
32660freq. 509.47 E(vib) ... 0.14
32661freq. 527.91 E(vib) ... 0.13
32662freq. 547.06 E(vib) ... 0.12
32663freq. 569.30 E(vib) ... 0.11
32664freq. 575.67 E(vib) ... 0.11
32665freq. 582.49 E(vib) ... 0.11
32666freq. 613.01 E(vib) ... 0.10
32667freq. 615.08 E(vib) ... 0.10
32668freq. 622.96 E(vib) ... 0.09
32669freq. 630.46 E(vib) ... 0.09
32670freq. 642.33 E(vib) ... 0.09
32671freq. 644.55 E(vib) ... 0.09
32672freq. 647.87 E(vib) ... 0.09
32673freq. 653.55 E(vib) ... 0.08
32674freq. 689.64 E(vib) ... 0.07
32675freq. 692.82 E(vib) ... 0.07
32676freq. 701.59 E(vib) ... 0.07
32677freq. 702.20 E(vib) ... 0.07
32678freq. 713.69 E(vib) ... 0.07
32679freq. 723.79 E(vib) ... 0.06
32680freq. 730.79 E(vib) ... 0.06
32681freq. 735.49 E(vib) ... 0.06
32682freq. 745.49 E(vib) ... 0.06
32683freq. 806.54 E(vib) ... 0.05
32684freq. 809.12 E(vib) ... 0.05
32685freq. 816.46 E(vib) ... 0.05
32686freq. 824.51 E(vib) ... 0.04
32687freq. 827.44 E(vib) ... 0.04
32688freq. 844.21 E(vib) ... 0.04
32689freq. 860.56 E(vib) ... 0.04
32690freq. 867.69 E(vib) ... 0.04
32691freq. 886.06 E(vib) ... 0.04
32692freq. 915.31 E(vib) ... 0.03
32693freq. 915.57 E(vib) ... 0.03
32694freq. 928.03 E(vib) ... 0.03
32695freq. 930.61 E(vib) ... 0.03
32696freq. 930.96 E(vib) ... 0.03
32697freq. 941.31 E(vib) ... 0.03
32698freq. 963.18 E(vib) ... 0.03
32699freq. 963.57 E(vib) ... 0.03
32700freq. 976.63 E(vib) ... 0.03
32701freq. 979.98 E(vib) ... 0.02
32702freq. 986.47 E(vib) ... 0.02
32703freq. 987.29 E(vib) ... 0.02
32704freq. 991.40 E(vib) ... 0.02
32705freq. 993.54 E(vib) ... 0.02
32706freq. 1002.35 E(vib) ... 0.02
32707freq. 1003.17 E(vib) ... 0.02
32708freq. 1020.58 E(vib) ... 0.02
32709freq. 1024.84 E(vib) ... 0.02
32710freq. 1034.18 E(vib) ... 0.02
32711freq. 1034.57 E(vib) ... 0.02
32712freq. 1036.82 E(vib) ... 0.02
32713freq. 1042.68 E(vib) ... 0.02
32714freq. 1044.22 E(vib) ... 0.02
32715freq. 1044.33 E(vib) ... 0.02
32716freq. 1081.87 E(vib) ... 0.02
32717freq. 1084.25 E(vib) ... 0.02
32718freq. 1105.78 E(vib) ... 0.02
32719freq. 1111.35 E(vib) ... 0.01
32720freq. 1140.28 E(vib) ... 0.01
32721freq. 1141.21 E(vib) ... 0.01
32722freq. 1144.71 E(vib) ... 0.01
32723freq. 1157.94 E(vib) ... 0.01
32724freq. 1159.79 E(vib) ... 0.01
32725freq. 1176.42 E(vib) ... 0.01
32726freq. 1185.07 E(vib) ... 0.01
32727freq. 1193.16 E(vib) ... 0.01
32728freq. 1195.03 E(vib) ... 0.01
32729freq. 1197.33 E(vib) ... 0.01
32730freq. 1208.54 E(vib) ... 0.01
32731freq. 1215.67 E(vib) ... 0.01
32732freq. 1234.48 E(vib) ... 0.01
32733freq. 1235.07 E(vib) ... 0.01
32734freq. 1266.78 E(vib) ... 0.01
32735freq. 1270.00 E(vib) ... 0.01
32736freq. 1270.74 E(vib) ... 0.01
32737freq. 1281.21 E(vib) ... 0.01
32738freq. 1305.37 E(vib) ... 0.01
32739freq. 1306.38 E(vib) ... 0.01
32740freq. 1314.39 E(vib) ... 0.01
32741freq. 1324.54 E(vib) ... 0.01
32742freq. 1340.31 E(vib) ... 0.01
32743freq. 1342.21 E(vib) ... 0.01
32744freq. 1385.63 E(vib) ... 0.00
32745freq. 1386.45 E(vib) ... 0.00
32746freq. 1388.98 E(vib) ... 0.00
32747freq. 1390.10 E(vib) ... 0.00
32748freq. 1392.03 E(vib) ... 0.00
32749freq. 1400.10 E(vib) ... 0.00
32750freq. 1413.40 E(vib) ... 0.00
32751freq. 1414.48 E(vib) ... 0.00
32752freq. 1437.80 E(vib) ... 0.00
32753freq. 1445.68 E(vib) ... 0.00
32754freq. 1463.70 E(vib) ... 0.00
32755freq. 1463.91 E(vib) ... 0.00
32756freq. 1467.44 E(vib) ... 0.00
32757freq. 1467.65 E(vib) ... 0.00
32758freq. 1473.38 E(vib) ... 0.00
32759freq. 1474.27 E(vib) ... 0.00
32760freq. 1482.43 E(vib) ... 0.00
32761freq. 1482.76 E(vib) ... 0.00
32762freq. 1486.12 E(vib) ... 0.00
32763freq. 1486.36 E(vib) ... 0.00
32764freq. 1492.47 E(vib) ... 0.00
32765freq. 1500.60 E(vib) ... 0.00
32766freq. 1502.30 E(vib) ... 0.00
32767freq. 1507.32 E(vib) ... 0.00
32768freq. 1565.89 E(vib) ... 0.00
32769freq. 1567.70 E(vib) ... 0.00
32770freq. 1572.92 E(vib) ... 0.00
32771freq. 1580.99 E(vib) ... 0.00
32772freq. 1596.26 E(vib) ... 0.00
32773freq. 1605.99 E(vib) ... 0.00
32774freq. 1889.37 E(vib) ... 0.00
32775freq. 1912.26 E(vib) ... 0.00
32776freq. 1989.99 E(vib) ... 0.00
32777freq. 3005.33 E(vib) ... 0.00
32778freq. 3005.44 E(vib) ... 0.00
32779freq. 3010.09 E(vib) ... 0.00
32780freq. 3010.21 E(vib) ... 0.00
32781freq. 3025.71 E(vib) ... 0.00
32782freq. 3026.30 E(vib) ... 0.00
32783freq. 3073.46 E(vib) ... 0.00
32784freq. 3073.47 E(vib) ... 0.00
32785freq. 3075.84 E(vib) ... 0.00
32786freq. 3075.92 E(vib) ... 0.00
32787freq. 3076.42 E(vib) ... 0.00
32788freq. 3076.58 E(vib) ... 0.00
32789freq. 3081.09 E(vib) ... 0.00
32790freq. 3081.11 E(vib) ... 0.00
32791freq. 3087.56 E(vib) ... 0.00
32792freq. 3088.00 E(vib) ... 0.00
32793freq. 3108.42 E(vib) ... 0.00
32794freq. 3116.67 E(vib) ... 0.00
32795freq. 3121.87 E(vib) ... 0.00
32796freq. 3122.59 E(vib) ... 0.00
32797freq. 3123.85 E(vib) ... 0.00
32798freq. 3125.71 E(vib) ... 0.00
32799freq. 3127.44 E(vib) ... 0.00
32800freq. 3134.66 E(vib) ... 0.00
32801freq. 3134.93 E(vib) ... 0.00
32802freq. 3144.66 E(vib) ... 0.00
32803freq. 3148.55 E(vib) ... 0.00
32804freq. 3154.80 E(vib) ... 0.00
32805freq. 3241.03 E(vib) ... 0.00
32806freq. 3241.31 E(vib) ... 0.00
32807freq. 3261.89 E(vib) ... 0.00
32808freq. 3261.98 E(vib) ... 0.00
32809
32810------------
32811INNER ENERGY
32812------------
32813
32814The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans)
32815 E(el) - is the total energy from the electronic structure calculation
32816 = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc)
32817 E(ZPE) - the the zero temperature vibrational energy from the frequency calculation
32818 E(vib) - the the finite temperature correction to E(ZPE) due to population
32819 of excited vibrational states
32820 E(rot) - is the rotational thermal energy
32821 E(trans)- is the translational thermal energy
32822
32823Summary of contributions to the inner energy U:
32824Electronic energy ... -2746.16312665 Eh
32825Zero point energy ... 0.55327092 Eh 347.18 kcal/mol
32826Thermal vibrational correction ... 0.03464262 Eh 21.74 kcal/mol
32827Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol
32828Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol
32829-----------------------------------------------------------------------
32830Total thermal energy -2745.57238057 Eh
32831
32832
32833Summary of corrections to the electronic energy:
32834(perhaps to be used in another calculation)
32835Total thermal correction 0.03747517 Eh 23.52 kcal/mol
32836Non-thermal (ZPE) correction 0.55327092 Eh 347.18 kcal/mol
32837-----------------------------------------------------------------------
32838Total correction 0.59074609 Eh 370.70 kcal/mol
32839
32840
32841--------
32842ENTHALPY
32843--------
32844
32845The enthalpy is H = U + kB*T
32846 kB is Boltzmann's constant
32847Total free energy ... -2745.57238057 Eh
32848Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol
32849-----------------------------------------------------------------------
32850Total Enthalpy ... -2745.57143636 Eh
32851
32852
32853Vibrational entropy computed according to the QRRHO of S. Grimme
32854Chem.Eur.J. 2012 18 9955
32855
32856
32857-------
32858ENTROPY
32859-------
32860
32861The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)
32862 S(el) - electronic entropy
32863 S(vib) - vibrational entropy
32864 S(rot) - rotational entropy
32865 S(trans)- translational entropy
32866The entropies will be listed as mutliplied by the temperature to get
32867units of energy
32868
32869Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol
32870Vibrational entropy ... 0.06124643 Eh 38.43 kcal/mol
32871Rotational entropy ... 0.01655407 Eh 10.39 kcal/mol
32872Translational entropy ... 0.02128653 Eh 13.36 kcal/mol
32873-----------------------------------------------------------------------
32874Final entropy term ... 0.09908702 Eh 62.18 kcal/mol
32875
32876
32877CAUTION: The rotational entropy is not quite correctly treated here
32878 because it includes a symmetry number that is not yet correctly
32879 implemented in ORCA!
32880For a nonlinear molecule the correct rotational entropy is:
32881 S(rot) = R*(ln(qrot/sn)+1.5)
32882 R = 8.31441 J/mol/K = 1.987191683e-3 kcal/mol/K
32883 qrot = 27545273.8985042
32884 sn is the rotational symmetry number. We have assumed 3 here
32885 if it is different for your molecule then you should correct
32886 the printed rotational entropy by manually evaluating the equation
32887 as given above
32888
32889For convenience we print out the resulting values for sn=1 - 12:
32890 sn= 1 qrot/sn= 27545273.8985 T*S(rot)= 11.04 kcal/mol T*S(tot)= 62.83 kcal/mol
32891 sn= 2 qrot/sn= 13772636.9493 T*S(rot)= 10.63 kcal/mol T*S(tot)= 62.42 kcal/mol
32892 sn= 3 qrot/sn= 9181757.9662 T*S(rot)= 10.39 kcal/mol T*S(tot)= 62.18 kcal/mol
32893 sn= 4 qrot/sn= 6886318.4746 T*S(rot)= 10.22 kcal/mol T*S(tot)= 62.01 kcal/mol
32894 sn= 5 qrot/sn= 5509054.7797 T*S(rot)= 10.09 kcal/mol T*S(tot)= 61.88 kcal/mol
32895 sn= 6 qrot/sn= 4590878.9831 T*S(rot)= 9.98 kcal/mol T*S(tot)= 61.77 kcal/mol
32896 sn= 7 qrot/sn= 3935039.1284 T*S(rot)= 9.89 kcal/mol T*S(tot)= 61.68 kcal/mol
32897 sn= 8 qrot/sn= 3443159.2373 T*S(rot)= 9.81 kcal/mol T*S(tot)= 61.60 kcal/mol
32898 sn= 9 qrot/sn= 3060585.9887 T*S(rot)= 9.74 kcal/mol T*S(tot)= 61.53 kcal/mol
32899 sn=10 qrot/sn= 2754527.3899 T*S(rot)= 9.67 kcal/mol T*S(tot)= 61.46 kcal/mol
32900 sn=11 qrot/sn= 2504115.8090 T*S(rot)= 9.62 kcal/mol T*S(tot)= 61.41 kcal/mol
32901 sn=12 qrot/sn= 2295439.4915 T*S(rot)= 9.57 kcal/mol T*S(tot)= 61.36 kcal/mol
32902
32903
32904-------------------
32905GIBBS FREE ENTHALPY
32906-------------------
32907
32908The Gibbs free enthalpy is G = H - T*S
32909
32910Total enthalpy ... -2745.57143636 Eh
32911Total entropy correction ... -0.09908702 Eh -62.18 kcal/mol
32912-----------------------------------------------------------------------
32913Final Gibbs free enthalpy ... -2745.67052338 Eh
32914
32915For completeness - the Gibbs free enthalpy minus the electronic energy
32916G-E(el) ... 0.49260327 Eh 309.11 kcal/mol
32917
32918
32919Total Time for Numerical Frequencies : 60287.707 sec
32920
32921Timings for individual modules:
32922
32923Sum of individual times ... 3989.230 sec (= 66.487 min)
32924GTO integral calculation ... 74.094 sec (= 1.235 min) 1.9 %
32925SCF iterations ... 2918.004 sec (= 48.633 min) 73.1 %
32926SCF Gradient evaluation ... 984.368 sec (= 16.406 min) 24.7 %
32927Geometry relaxation ... 12.764 sec (= 0.213 min) 0.3 %
32928 ****ORCA TERMINATED NORMALLY****
32929TOTAL RUN TIME: 0 days 17 hours 49 minutes 35 seconds 926 msec