From owner-chemistry@ccl.net Mon Sep 28 03:41:00 2009
From: "Vincent Leroux vincent.leroux:+:loria.fr" <owner-chemistry]![server.ccl.net>
To: CCL
Subject: CCL: Who is the best philosopher(s) of science now?
Message-Id: <-40364-090928030207-2813-j8ppfD0XmOM3I47Sop+tSQ]![server.ccl.net>
X-Original-From: Vincent Leroux <vincent.leroux . loria.fr>
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Date: Mon, 28 Sep 2009 09:01:57 +0200
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Sent to CCL by: Vincent Leroux [vincent.leroux+*+loria.fr]
Hello,
If bias is tolerated, as I am French and you are Canadian I will suggest
Hubert Reeves...
VL
Sengen Sun sengensun : yahoo.com a écrit :
> Sent to CCL by: Sengen Sun [sengensun###yahoo.com]
> I'd like to read more things from the best philosopher(s) of science (chemistry) who are still alive and also universally recognized without significant controversy. I'd like a few recommendations from the CClist members. Any one's help would be appreciated. In exchange, I'd like to share my favorite:
>
> So far, the best one I like is Professor John Polanyi. I may be a little biased as I am also a Canadian citizen. At least, his remarks fit to my taste. For example:
>
> http://www.nserc-crsng.gc.ca/Prizes-Prix/Polanyi-Polanyi/Interview-Interview_eng.asp
> .
> http://www.nserc-crsng.gc.ca/Prizes-Prix/Herzberg-Herzberg/Profiles-Profils/JohnCPolanyi_eng.asp
> .
> http://nobelprize.org/nobel_prizes/chemistry/articles/polanyi/index.html
> .
>
> Some quotes from above links:
>
> "It's like asking, 'Why do you want to stay alive?' The reason is that you want to achieve something. It’s an outgrowth of being alive that you are challenged to try to discover something."
>
> Q: What are the major barriers to scientific discovery and success today?
>
> A: "It is an interesting question – whether anything has changed in that regard. I can't see any change. Everybody is reliant on their scientific judgement. You can't be too timid. You've got to ask questions that are worth asking, and stretch yourself to the limit, but not beyond. There are no explicit rules guiding scientific judgment – you have to learn it from someone who has the quality. That's how we all learned it in the past, and that's how we all learn it today – we fight to get into the best laboratories. "
>
> Q: What about the role of personal determination to supplement this judgement? How did you respond when in 1959 your seminal paper providing the first theoretical description of chemical lasers was rejected by the prestigious journal Physical Review Letters?
>
> A: "That experience is one that all ambitious scientists have. There are two reasons for having a paper rejected – either it's no good or it's too new. One has to teach one's students that if you have a new idea, don't expect the world of science to embrace it right away. It's as if science has an immune system and rejects new tissue. And it has to, otherwise it would have a leg sticking out of its head. You're going to be tested when you suggest anything new. "
>
> I think these are tremendous remarks since Thomas Kuhn, encouraging young people who have determination in scientific discovery. He also gives realistic accounts of the reasons for the main stream community to resist new scientific discoveries in the modern era of human civilization. From the positive side, he provides a solution for the resistance to be managed - determination/ persistence/ patience - (a long-term struggle and confrontation as said by Kuhn). A scientific truth won't die.
>
> Enjoy!
>
>
> Sengen
>
>
>
>
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>
>
>
From owner-chemistry@ccl.net Mon Sep 28 04:46:01 2009
From: "Gonzalo Jim nez-Os s gjimenez#,#unizar.es" <owner-chemistry ~ server.ccl.net>
To: CCL
Subject: CCL: AIM theory with weak interactions
Message-Id: <-40365-090928044349-21143-lJYZ4Kh8RU899ZGcI1a04w ~ server.ccl.net>
X-Original-From: "Gonzalo Jim nez-Os s" <gjimenez. ~ .unizar.es>
Date: Mon, 28 Sep 2009 04:43:45 -0400
Sent to CCL by: "Gonzalo Jim nez-Os s" [gjimenez.]|[.unizar.es]
Dear CCL'ers,
I have some theoretical doubts about the aplicability of the Atoms In Molecules theory in systems in which the interactions between two molecular fragments are middle- or long-range and mainly related to (non-local) electronic correlation effects (dispersion) like those ocurring in van der Waals complexes. For example, I've been performing some calculations with the well-known benchmarck benzene dimer. Whereas the p-p stacked minimum is located only with correlated ab initio methods (common DFT fails and separate the two monomers), when the wavefunction (the SCF density) calculated through DFT (i.e. B3LYP) on the optimized MP2 geometry is analyzed within the AIM context (EXT94b program), exactly the same number of critical points (CP) are found with respect to those found in the MP2 wavefunction, including seven CPs between the two fragments in the interaction region.
So, my question is: if common DFT (or in the extreme case, HF) cannot account for dynamic correlation effects, how these critical points related to "weak interactions" between the two fragments can be located in the density topology? Is there any physical/theoretical inconsistency on these results? Moreover, the value of density (rho) of these zero-gradient points is very similar in fully uncorrelated methods (HF), DFT (BLYP, B3LYP) and MP2. Is there any plausible explanation for these results?
Thank you very much in advance,
Gonzalo Jimnez-Oss
University of Zaragoza
From owner-chemistry@ccl.net Mon Sep 28 09:35:00 2009
From: "Esteban Gabriel Vega Hissi egvega^gmail.com" <owner-chemistry-*-server.ccl.net>
To: CCL
Subject: CCL:G: Regarding NBO Results
Message-Id: <-40366-090928093211-30710-j4/kCW3ZZPy7I9aAJqu87w-*-server.ccl.net>
X-Original-From: Esteban Gabriel Vega Hissi <egvega],[gmail.com>
Content-Type: multipart/alternative; boundary=0016364c75134210190474a352a5
Date: Mon, 28 Sep 2009 10:31:55 -0300
MIME-Version: 1.0
Sent to CCL by: Esteban Gabriel Vega Hissi [egvega]~[gmail.com]
--0016364c75134210190474a352a5
Content-Type: text/plain; charset=ISO-8859-1
Hi CCL readers,
I'm nearly new in NBO analysis: I have applied it to small molecules and I
have no problems, but when I tried the system I'm studying, bilirubin (79
atoms, delocalized structure, intramolecular hydrogen bonded), the Second
Order Perturbation Theory Analysis gives strange (at least for me) results I
can't understand. Briefly, focusing on Oxygens lone pairs(LP), the program
outputs interactions between orbitals more than 10 angstroms far away with
high (more than 400 kcal) energy values. I haven't seen them before so I'm
confused.
I paste here an xyz file of bilirubin and a tiny piece of NBO output
fragment regarding O1 LPs (the full output reaches the 4M; atom numbering is
the same in both xyz and NBO output). I used NBO 3.1 implemented in
Gaussian03. The route of the calculation I requested was:
# opt=(gdiis,z-matrix) b3lyp/6-31+g(d,p) pop=nbo scf=(maxcycle=800)
No error was found.
Thanks in advance for any answer!
Biochemistry Esteban Gabriel Vega Hissi
Universidad Nacional de San Luis - Argentina
Cut Here for xyz file
-----------------------
79
rt0
O 5.160117 -2.028697 0.837139
C 4.920366 -0.833243 1.121158
N 3.989739 -0.079169 0.461200
C 3.935457 1.221964 0.968493
C 4.911934 1.271607 2.047385
C 5.512534 0.033239 2.162332
C 3.084030 2.217627 0.572857
C 2.026434 2.217524 -0.389638
N 1.609759 1.134166 -1.147347
C 0.550142 1.475165 -1.934906
C 0.242388 2.818677 -1.693104
C 1.179387 3.290429 -0.729280
C -0.028781 0.451438 -2.882255
C -0.597580 -0.776697 -2.212617
N -1.648631 -0.643612 -1.353978
C -2.056625 -1.881038 -0.881750
C -1.213646 -2.834661 -1.484812
C -0.287536 -2.137199 -2.313029
C -3.104010 -2.123309 0.062694
C -3.951404 -1.257357 0.697684
C -4.934568 -1.559640 1.747553
C -5.527436 -0.377532 2.142054
C -4.939468 0.696417 1.338103
N -4.014259 0.121069 0.507983
O -5.180334 1.926424 1.365472
H 3.598138 -0.435489 -0.409148
H 3.212039 3.162344 1.090563
H 2.016550 0.208048 -1.187381
H -0.812535 0.933230 -3.477056
H 0.746521 0.134944 -3.588691
H -2.051763 0.263712 -1.157362
H -3.221791 -3.168006 0.326340
H -3.619427 0.676940 -0.248844
C 5.146668 2.485762 2.894434
H 4.285456 2.692732 3.541598
H 6.020367 2.362870 3.537190
H 5.313727 3.375764 2.277678
C -6.541267 -0.097942 3.203128
H -6.531844 0.967680 3.447393
H -7.558775 -0.347989 2.874626
H -6.340325 -0.674094 4.113357
C -1.289803 -4.323410 -1.296448
H -0.616513 -4.679519 -0.505462
H -2.300261 -4.649770 -1.034138
H -1.014568 -4.849861 -2.216593
C 1.261923 4.685748 -0.178222
H 0.988585 5.425762 -0.938120
H 0.591347 4.837094 0.677999
H 2.274148 4.931906 0.155298
C 6.524088 -0.382199 3.118558
C 7.087588 -1.601829 3.201354
H 6.841102 0.381218 3.826776
H 7.838323 -1.805972 3.958385
H 6.812997 -2.403792 2.525839
C -5.139600 -2.907380 2.268888
C -6.206340 -3.353434 2.954690
H -4.339655 -3.617739 2.070689
H -6.247375 -4.382342 3.297737
H -7.065102 -2.730580 3.176311
C -0.833263 3.640568 -2.359367
C -1.927767 4.194645 -1.425980
H -1.313084 3.054064 -3.148222
H -0.371801 4.502368 -2.860367
H -1.508588 4.782792 -0.604947
H -2.573708 4.885945 -1.984585
C -2.844725 3.149046 -0.828192
O -2.913025 1.997634 -1.273877
O -3.568299 3.595949 0.174797
H -4.208225 2.902850 0.578679
C 0.780350 -2.765446 -3.174123
C 1.883154 -3.533719 -2.419543
H 1.253824 -1.999522 -3.795178
H 0.313439 -3.474899 -3.870661
H 1.471730 -4.309816 -1.768408
H 2.523573 -4.061215 -3.139891
C 2.806483 -2.669359 -1.588351
O 2.881358 -1.444499 -1.738208
O 3.531240 -3.352253 -0.728172
H 4.174126 -2.782075 -0.172131
-----------------------
Cut Here for nbo output
-----------------------
140. LP ( 1) O 1 /156. RY*( 1) O
1 9.62 1.06 0.091
140. LP ( 1) O 1 /157. RY*( 2) O 1
253.14 0.91 0.433
140. LP ( 1) O 1 /158. RY*( 3) O 1
20.30 2.42 0.200
140. LP ( 1) O 1 /159. RY*( 4) O 1
26.55 2.26 0.221
140. LP ( 1) O 1 /161. RY*( 6) O
1 2.48 3.52 0.085
140. LP ( 1) O 1 /162. RY*( 7) O 1
50.61 1.50 0.249
140. LP ( 1) O 1 /164. RY*( 9) O 1
35.45 2.39 0.263
140. LP ( 1) O 1 /165. RY*( 10) O
1 9.17 2.77 0.144
140. LP ( 1) O 1 /166. RY*( 11) O
1 8.44 1.68 0.108
140. LP ( 1) O 1 /167. RY*( 12) O 1
23.90 2.48 0.220
140. LP ( 1) O 1 /168. RY*( 13) O 1
709.92 0.67 0.623
140. LP ( 1) O 1 /169. RY*( 14) O 1
80.28 2.12 0.372
140. LP ( 1) O 1 /170. RY*( 1) C 2
22.85 1.57 0.170
140. LP ( 1) O 1 /171. RY*( 2) C
2 3.60 1.81 0.073
140. LP ( 1) O 1 /173. RY*( 4) C
2 7.25 2.72 0.127
140. LP ( 1) O 1 /174. RY*( 5) C 2
11.46 2.31 0.147
140. LP ( 1) O 1 /175. RY*( 6) C
2 2.31 2.49 0.068
140. LP ( 1) O 1 /176. RY*( 7) C 2
13.79 1.46 0.128
140. LP ( 1) O 1 /177. RY*( 8) C 2
77.30 2.27 0.378
140. LP ( 1) O 1 /178. RY*( 9) C
2 0.87 4.23 0.055
140. LP ( 1) O 1 /179. RY*( 10) C 2
198.93 1.11 0.425
140. LP ( 1) O 1 /181. RY*( 12) C 2
400.43 0.63 0.454
140. LP ( 1) O 1 /183. RY*( 14) C 2
14.95 2.99 0.191
140. LP ( 1) O 1 /184. RY*( 1) N
3 1.55 1.33 0.041
140. LP ( 1) O 1 /185. RY*( 2) N 3
83.44 0.92 0.250
140. LP ( 1) O 1 /186. RY*( 3) N
3 2.58 2.13 0.067
140. LP ( 1) O 1 /187. RY*( 4) N
3 0.96 1.93 0.039
140. LP ( 1) O 1 /188. RY*( 5) N 3
12.81 1.68 0.132
140. LP ( 1) O 1 /189. RY*( 6) N
3 7.34 1.48 0.094
140. LP ( 1) O 1 /190. RY*( 7) N
3 6.62 1.97 0.103
140. LP ( 1) O 1 /191. RY*( 8) N
3 1.94 1.72 0.052
140. LP ( 1) O 1 /193. RY*( 10) N
3 0.72 2.41 0.038
140. LP ( 1) O 1 /194. RY*( 11) N
3 5.82 3.00 0.119
140. LP ( 1) O 1 /199. RY*( 2) C
4 0.65 1.91 0.032
140. LP ( 1) O 1 /202. RY*( 5) C
4 0.88 2.19 0.040
140. LP ( 1) O 1 /203. RY*( 6) C
4 0.91 2.05 0.039
140. LP ( 1) O 1 /207. RY*( 10) C
4 7.30 2.39 0.119
140. LP ( 1) O 1 /208. RY*( 11) C
4 2.00 2.53 0.064
140. LP ( 1) O 1 /209. RY*( 12) C
4 2.68 1.56 0.058
140. LP ( 1) O 1 /210. RY*( 13) C 4
51.81 1.45 0.247
140. LP ( 1) O 1 /214. RY*( 3) C
5 1.31 1.57 0.041
140. LP ( 1) O 1 /215. RY*( 4) C 5
10.39 2.03 0.131
140. LP ( 1) O 1 /217. RY*( 6) C
5 7.27 2.60 0.124
140. LP ( 1) O 1 /220. RY*( 9) C 5
349.45 0.81 0.481
140. LP ( 1) O 1 /221. RY*( 10) C
5 3.71 2.75 0.091
140. LP ( 1) O 1 /222. RY*( 11) C
5 5.43 2.44 0.104
140. LP ( 1) O 1 /223. RY*( 12) C 5
32.31 1.78 0.217
140. LP ( 1) O 1 /230. RY*( 6) C
6 0.65 1.65 0.030
140. LP ( 1) O 1 /231. RY*( 7) C
6 0.67 1.74 0.031
140. LP ( 1) O 1 /234. RY*( 10) C
6 5.68 2.86 0.115
140. LP ( 1) O 1 /235. RY*( 11) C
6 6.02 2.39 0.108
140. LP ( 1) O 1 /237. RY*( 13) C 6
15.02 3.06 0.194
140. LP ( 1) O 1 /238. RY*( 14) C
6 1.81 2.88 0.065
140. LP ( 1) O 1 /239. RY*( 1) C
7 0.76 1.78 0.033
140. LP ( 1) O 1 /241. RY*( 3) C
7 0.94 1.83 0.037
140. LP ( 1) O 1 /243. RY*( 5) C
7 0.88 2.59 0.043
140. LP ( 1) O 1 /244. RY*( 6) C
7 3.49 1.95 0.075
140. LP ( 1) O 1 /245. RY*( 7) C
7 4.04 3.34 0.105
140. LP ( 1) O 1 /247. RY*( 9) C
7 9.56 1.36 0.103
140. LP ( 1) O 1 /248. RY*( 10) C 7
174.19 0.94 0.365
140. LP ( 1) O 1 /249. RY*( 11) C
7 0.59 3.00 0.038
140. LP ( 1) O 1 /251. RY*( 13) C
7 0.74 2.24 0.037
140. LP ( 1) O 1 /255. RY*( 4) C
8 1.64 2.09 0.053
140. LP ( 1) O 1 /258. RY*( 7) C
8 0.63 2.81 0.038
140. LP ( 1) O 1 /262. RY*( 11) C
8 4.86 2.15 0.092
140. LP ( 1) O 1 /263. RY*( 12) C
8 6.06 1.37 0.082
140. LP ( 1) O 1 /266. RY*( 1) N 9
12.68 0.44 0.068
140. LP ( 1) O 1 /267. RY*( 2) N 9
33.75 0.72 0.141
140. LP ( 1) O 1 /270. RY*( 5) N
9 0.53 1.72 0.027
140. LP ( 1) O 1 /271. RY*( 6) N
9 2.13 1.23 0.046
140. LP ( 1) O 1 /272. RY*( 7) N
9 1.03 1.90 0.040
140. LP ( 1) O 1 /276. RY*( 11) N
9 0.50 2.33 0.031
140. LP ( 1) O 1 /286. RY*( 7) C 10
131.04 0.30 0.178
140. LP ( 1) O 1 /291. RY*( 12) C
10 1.15 1.83 0.041
140. LP ( 1) O 1 /293. RY*( 14) C 10
35.16 2.06 0.243
140. LP ( 1) O 1 /296. RY*( 3) C
11 0.93 1.59 0.035
140. LP ( 1) O 1 /303. RY*( 10) C
11 0.95 1.98 0.039
140. LP ( 1) O 1 /312. RY*( 5) C
12 1.04 1.33 0.034
140. LP ( 1) O 1 /323. RY*( 3) C
13 1.10 0.28 0.016
140. LP ( 1) O 1 /325. RY*( 5) C
13 6.20 1.91 0.098
140. LP ( 1) O 1 /327. RY*( 7) C
13 1.85 1.61 0.049
140. LP ( 1) O 1 /328. RY*( 8) C
13 1.35 2.31 0.050
140. LP ( 1) O 1 /329. RY*( 9) C 13
213.88 0.16 0.167
140. LP ( 1) O 1 /330. RY*( 10) C 13
81.91 0.37 0.158
140. LP ( 1) O 1 /332. RY*( 12) C
13 3.34 2.39 0.081
140. LP ( 1) O 1 /339. RY*( 5) C
14 0.72 1.76 0.032
140. LP ( 1) O 1 /341. RY*( 7) C
14 0.57 1.57 0.027
140. LP ( 1) O 1 /345. RY*( 11) C
14 0.62 2.41 0.035
140. LP ( 1) O 1 /346. RY*( 12) C 14
43.33 1.48 0.229
140. LP ( 1) O 1 /348. RY*( 14) C
14 2.60 3.07 0.081
140. LP ( 1) O 1 /351. RY*( 3) N
15 0.96 1.69 0.036
140. LP ( 1) O 1 /353. RY*( 5) N
15 2.41 1.59 0.056
140. LP ( 1) O 1 /354. RY*( 6) N
15 0.63 1.57 0.028
140. LP ( 1) O 1 /355. RY*( 7) N
15 2.33 1.64 0.056
140. LP ( 1) O 1 /356. RY*( 8) N
15 0.56 1.63 0.027
140. LP ( 1) O 1 /357. RY*( 9) N
15 1.01 2.61 0.046
140. LP ( 1) O 1 /359. RY*( 11) N 15
26.74 0.74 0.127
140. LP ( 1) O 1 /361. RY*( 13) N
15 0.73 2.62 0.040
140. LP ( 1) O 1 /363. RY*( 1) C
16 5.73 1.58 0.086
140. LP ( 1) O 1 /368. RY*( 6) C
16 3.38 1.42 0.063
140. LP ( 1) O 1 /369. RY*( 7) C
16 6.29 2.31 0.109
140. LP ( 1) O 1 /370. RY*( 8) C
16 4.66 2.31 0.094
140. LP ( 1) O 1 /371. RY*( 9) C 16
22.63 1.98 0.191
140. LP ( 1) O 1 /372. RY*( 10) C
16 4.07 1.97 0.081
140. LP ( 1) O 1 /373. RY*( 11) C
16 1.53 3.07 0.062
140. LP ( 1) O 1 /375. RY*( 13) C 16
12.29 1.62 0.128
140. LP ( 1) O 1 /397. RY*( 8) C
18 0.56 1.22 0.024
140. LP ( 1) O 1 /398. RY*( 9) C
18 2.55 2.07 0.066
140. LP ( 1) O 1 /409. RY*( 6) C
19 3.13 1.64 0.065
140. LP ( 1) O 1 /415. RY*( 12) C
19 2.24 1.54 0.053
140. LP ( 1) O 1 /423. RY*( 7) C
20 1.48 2.05 0.050
140. LP ( 1) O 1 /424. RY*( 8) C
20 1.18 2.41 0.048
140. LP ( 1) O 1 /427. RY*( 11) C
20 1.04 0.82 0.026
140. LP ( 1) O 1 /428. RY*( 12) C
20 0.95 2.77 0.046
140. LP ( 1) O 1 /455. RY*( 12) C
22 0.75 1.77 0.033
140. LP ( 1) O 1 /461. RY*( 4) C 23
14.09 0.85 0.099
140. LP ( 1) O 1 /462. RY*( 5) C
23 1.68 1.29 0.042
140. LP ( 1) O 1 /463. RY*( 6) C
23 3.20 1.34 0.059
140. LP ( 1) O 1 /464. RY*( 7) C
23 1.07 1.27 0.033
140. LP ( 1) O 1 /490. RY*( 1) H
26 4.91 1.49 0.077
140. LP ( 1) O 1 /492. RY*( 3) H
26 2.60 3.62 0.088
140. LP ( 1) O 1 /502. RY*( 1) H
29 6.52 1.43 0.087
140. LP ( 1) O 1 /503. RY*( 2) H
29 9.86 3.00 0.155
140. LP ( 1) O 1 /525. RY*( 4) C
34 1.10 1.70 0.039
140. LP ( 1) O 1 /526. RY*( 5) C
34 5.50 1.76 0.089
140. LP ( 1) O 1 /528. RY*( 7) C
34 5.83 1.65 0.089
140. LP ( 1) O 1 /529. RY*( 8) C
34 0.59 1.52 0.027
140. LP ( 1) O 1 /531. RY*( 10) C
34 0.64 1.86 0.031
140. LP ( 1) O 1 /532. RY*( 11) C
34 0.79 2.89 0.043
140. LP ( 1) O 1 /533. RY*( 12) C
34 5.11 2.37 0.099
140. LP ( 1) O 1 /571. RY*( 2) H
41 0.68 2.95 0.040
140. LP ( 1) O 1 /575. RY*( 2) C 42
16.40 1.50 0.141
140. LP ( 1) O 1 /577. RY*( 4) C
42 0.82 1.50 0.032
140. LP ( 1) O 1 /578. RY*( 5) C
42 3.65 1.40 0.065
140. LP ( 1) O 1 /579. RY*( 6) C
42 0.51 1.76 0.027
140. LP ( 1) O 1 /581. RY*( 8) C
42 2.19 1.44 0.051
140. LP ( 1) O 1 /587. RY*( 14) C
42 1.07 2.44 0.046
140. LP ( 1) O 1 /628. RY*( 3) C
50 5.20 1.42 0.078
140. LP ( 1) O 1 /630. RY*( 5) C
50 3.90 2.23 0.084
140. LP ( 1) O 1 /631. RY*( 6) C
50 2.17 1.21 0.046
140. LP ( 1) O 1 /632. RY*( 7) C 50
20.23 1.01 0.129
140. LP ( 1) O 1 /634. RY*( 9) C
50 1.27 1.54 0.040
140. LP ( 1) O 1 /635. RY*( 10) C
50 0.97 2.15 0.041
140. LP ( 1) O 1 /639. RY*( 14) C 50
40.72 0.88 0.171
140. LP ( 1) O 1 /640. RY*( 1) C
51 0.84 1.76 0.035
140. LP ( 1) O 1 /641. RY*( 2) C
51 1.67 0.96 0.036
140. LP ( 1) O 1 /642. RY*( 3) C
51 2.24 1.43 0.051
140. LP ( 1) O 1 /643. RY*( 4) C
51 2.20 1.50 0.052
140. LP ( 1) O 1 /644. RY*( 5) C
51 0.78 1.44 0.030
140. LP ( 1) O 1 /648. RY*( 9) C
51 2.16 1.19 0.046
140. LP ( 1) O 1 /649. RY*( 10) C
51 0.89 2.69 0.044
140. LP ( 1) O 1 /653. RY*( 14) C
51 1.24 2.62 0.052
140. LP ( 1) O 1 /658. RY*( 1) H
53 2.83 1.10 0.050
140. LP ( 1) O 1 /661. RY*( 4) H
53 0.79 3.64 0.048
140. LP ( 1) O 1 /662. RY*( 1) H
54 4.32 1.41 0.070
140. LP ( 1) O 1 /664. RY*( 3) H
54 0.98 3.05 0.049
140. LP ( 1) O 1 /667. RY*( 2) C
55 0.95 1.46 0.034
140. LP ( 1) O 1 /668. RY*( 3) C
55 1.49 1.49 0.043
140. LP ( 1) O 1 /670. RY*( 5) C
55 0.66 1.52 0.029
140. LP ( 1) O 1 /671. RY*( 6) C
55 1.94 1.65 0.051
140. LP ( 1) O 1 /682. RY*( 3) C
56 0.91 1.14 0.029
140. LP ( 1) O 1 /685. RY*( 6) C
56 1.22 1.87 0.043
140. LP ( 1) O 1 /687. RY*( 8) C
56 1.27 1.65 0.041
140. LP ( 1) O 1 /692. RY*( 13) C
56 2.52 2.73 0.075
140. LP ( 1) O 1 /710. RY*( 5) C
60 0.66 2.16 0.034
140. LP ( 1) O 1 /712. RY*( 7) C
60 3.38 1.68 0.068
140. LP ( 1) O 1 /715. RY*( 10) C
60 2.11 1.50 0.051
140. LP ( 1) O 1 /716. RY*( 11) C
60 1.40 1.26 0.038
140. LP ( 1) O 1 /729. RY*( 10) C
61 0.67 1.79 0.031
140. LP ( 1) O 1 /745. RY*( 4) H
64 3.51 3.63 0.102
140. LP ( 1) O 1 /764. RY*( 1) O
67 1.16 1.59 0.039
140. LP ( 1) O 1 /794. RY*( 1) C
70 0.81 1.56 0.032
140. LP ( 1) O 1 /795. RY*( 2) C
70 1.29 1.45 0.039
140. LP ( 1) O 1 /796. RY*( 3) C
70 0.93 1.59 0.035
140. LP ( 1) O 1 /797. RY*( 4) C
70 0.70 1.96 0.034
140. LP ( 1) O 1 /798. RY*( 5) C 70
48.83 0.73 0.170
140. LP ( 1) O 1 /800. RY*( 7) C
70 1.19 0.79 0.028
140. LP ( 1) O 1 /802. RY*( 9) C 70
81.06 1.04 0.262
140. LP ( 1) O 1 /803. RY*( 10) C
70 2.24 1.73 0.056
140. LP ( 1) O 1 /804. RY*( 11) C 70
31.61 1.26 0.180
140. LP ( 1) O 1 /805. RY*( 12) C
70 5.90 2.49 0.110
140. LP ( 1) O 1 /807. RY*( 14) C
70 3.33 2.41 0.081
140. LP ( 1) O 1 /808. RY*( 1) C
71 2.41 1.30 0.051
140. LP ( 1) O 1 /809. RY*( 2) C
71 1.60 1.49 0.044
140. LP ( 1) O 1 /811. RY*( 4) C 71
45.34 0.94 0.187
140. LP ( 1) O 1 /812. RY*( 5) C 71
26.12 1.64 0.187
140. LP ( 1) O 1 /813. RY*( 6) C
71 1.65 2.36 0.056
140. LP ( 1) O 1 /814. RY*( 7) C
71 1.82 1.99 0.054
140. LP ( 1) O 1 /818. RY*( 11) C 71
28.48 0.34 0.089
140. LP ( 1) O 1 /820. RY*( 13) C 71
10.64 3.61 0.177
140. LP ( 1) O 1 /821. RY*( 14) C
71 0.92 2.38 0.042
140. LP ( 1) O 1 /830. RY*( 1) H
74 1.50 1.41 0.042
140. LP ( 1) O 1 /831. RY*( 2) H
74 1.13 2.68 0.050
140. LP ( 1) O 1 /835. RY*( 2) H
75 1.50 2.38 0.054
140. LP ( 1) O 1 /839. RY*( 2) C 76
516.08 0.19 0.281
140. LP ( 1) O 1 /842. RY*( 5) C 76
13.46 1.43 0.125
140. LP ( 1) O 1 /843. RY*( 6) C
76 6.84 1.83 0.101
140. LP ( 1) O 1 /849. RY*( 12) C 76
65.16 0.64 0.185
140. LP ( 1) O 1 /853. RY*( 2) O 77
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140. LP ( 1) O 1 /854. RY*( 3) O
77 7.92 1.58 0.101
140. LP ( 1) O 1 /855. RY*( 4) O
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140. LP ( 1) O 1 /857. RY*( 6) O
77 1.84 2.25 0.058
140. LP ( 1) O 1 /858. RY*( 7) O
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140. LP ( 1) O 1 /859. RY*( 8) O
77 1.72 1.98 0.053
140. LP ( 1) O 1 /860. RY*( 9) O 77
62.56 0.91 0.215
140. LP ( 1) O 1 /862. RY*( 11) O
77 2.10 2.14 0.061
140. LP ( 1) O 1 /863. RY*( 12) O
77 3.04 1.53 0.062
140. LP ( 1) O 1 /865. RY*( 2) O 78
51.13 0.23 0.097
140. LP ( 1) O 1 /877. RY*( 14) O 78
58.44 0.31 0.121
140. LP ( 1) O 1 /880. RY*( 3) H
79 5.73 0.60 0.053
140. LP ( 1) O 1 /881. RY*( 4) H 79
62.81 0.49 0.158
140. LP ( 1) O 1 /884. BD*( 1) C 2 - N
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140. LP ( 1) O 1 /888. BD*( 1) C 4 - C
5 4.34 0.97 0.058
140. LP ( 1) O 1 /889. BD*( 1) C 4 - C
7 3.90 0.87 0.052
140. LP ( 1) O 1 /891. BD*( 1) C 5 - C
6 1.33 1.19 0.036
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34 3.12 1.00 0.050
140. LP ( 1) O 1 /895. BD*( 1) C 7 - C
8 1.59 1.13 0.038
140. LP ( 1) O 1 /897. BD*( 1) C 8 - N 9
158.07 0.01 0.036
140. LP ( 1) O 1 /902. BD*( 1) C 10 - C
11 1.15 0.62 0.024
140. LP ( 1) O 1 /905. BD*( 1) C 11 - C
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140. LP ( 1) O 1 /909. BD*( 1) C 13 - H
29 1.08 1.07 0.031
140. LP ( 1) O 1 /911. BD*( 1) C 14 - N
15 0.60 1.08 0.023
140. LP ( 1) O 1 /912. BD*( 1) C 14 - C
18 3.31 0.92 0.050
140. LP ( 1) O 1 /915. BD*( 1) N 15 - H
31 1.35 1.14 0.035
140. LP ( 1) O 1 /916. BD*( 1) C 16 - C
17 4.73 0.50 0.044
140. LP ( 1) O 1 /917. BD*( 2) C 16 - C
17 0.61 0.67 0.020
140. LP ( 1) O 1 /922. BD*( 1) C 19 - C 20
106.79 0.26 0.149
140. LP ( 1) O 1 /927. BD*( 1) C 21 - C
22 5.27 0.85 0.060
140. LP ( 1) O 1 /932. BD*( 1) C 23 - N 24
50.98 0.39 0.126
140. LP ( 1) O 1 /935. BD*( 1) N 24 - H
33 8.17 1.18 0.088
140. LP ( 1) O 1 /936. BD*( 1) C 34 - H
35 0.71 1.17 0.026
140. LP ( 1) O 1 /939. BD*( 1) C 38 - H
39 3.99 1.08 0.059
140. LP ( 1) O 1 /941. BD*( 1) C 38 - H 41
47.34 0.11 0.065
140. LP ( 1) O 1 /944. BD*( 1) C 42 - H 45
18.11 0.90 0.115
140. LP ( 1) O 1 /948. BD*( 1) C 50 - C 51
66.94 0.84 0.214
140. LP ( 1) O 1 /949. BD*( 2) C 50 - C 51
22.76 0.16 0.054
140. LP ( 1) O 1 /951. BD*( 1) C 51 - H
53 4.51 0.60 0.047
140. LP ( 1) O 1 /953. BD*( 1) C 55 - C
56 1.65 1.29 0.042
140. LP ( 1) O 1 /959. BD*( 1) C 60 - H
62 1.09 1.08 0.031
140. LP ( 1) O 1 /965. BD*( 2) C 66 - O
67 4.40 0.19 0.028
140. LP ( 1) O 1 /971. BD*( 1) C 71 - H
74 1.92 3.00 0.068
140. LP ( 1) O 1 /973. BD*( 1) C 71 - C 76
34.72 0.88 0.156
140. LP ( 1) O 1 /975. BD*( 2) C 76 - O
77 4.96 3.32 0.122
140. LP ( 1) O 1 /976. BD*( 1) C 76 - O 78
19.29 2.74 0.206
140. LP ( 1) O 1 /977. BD*( 1) O 78 - H
79 1.77 3.18 0.068
141. LP ( 2) O 1 /156. RY*( 1) O 1
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141. LP ( 2) O 1 /157. RY*( 2) O 1
445.40 0.59 0.478
141. LP ( 2) O 1 /158. RY*( 3) O 1
25.82 2.10 0.217
141. LP ( 2) O 1 /159. RY*( 4) O 1
21.25 1.95 0.189
141. LP ( 2) O 1 /161. RY*( 6) O
1 1.22 3.21 0.058
141. LP ( 2) O 1 /162. RY*( 7) O 1
79.06 1.19 0.285
141. LP ( 2) O 1 /164. RY*( 9) O 1
47.53 2.08 0.293
141. LP ( 2) O 1 /165. RY*( 10) O 1
13.88 2.45 0.172
141. LP ( 2) O 1 /166. RY*( 11) O
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141. LP ( 2) O 1 /167. RY*( 12) O 1
27.66 2.16 0.228
141. LP ( 2) O 1 /168. RY*( 13) O 1
1177.50 0.36 0.602
141. LP ( 2) O 1 /169. RY*( 14) O 1
70.79 1.80 0.332
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18.52 2.00 0.179
141. LP ( 2) O 1 /175. RY*( 6) C
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141. LP ( 2) O 1 /176. RY*( 7) C 2
13.81 1.15 0.117
141. LP ( 2) O 1 /177. RY*( 8) C 2
65.92 1.95 0.334
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196.00 0.80 0.368
141. LP ( 2) O 1 /181. RY*( 12) C 2
677.50 0.31 0.430
141. LP ( 2) O 1 /183. RY*( 14) C 2
12.16 2.67 0.168
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156.27 0.60 0.285
141. LP ( 2) O 1 /186. RY*( 3) N
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141. LP ( 2) O 1 /187. RY*( 4) N
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17.50 1.36 0.144
141. LP ( 2) O 1 /189. RY*( 6) N 3
10.88 1.17 0.105
141. LP ( 2) O 1 /190. RY*( 7) N
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141. LP ( 2) O 1 /191. RY*( 8) N
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141. LP ( 2) O 1 /194. RY*( 11) N
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141. LP ( 2) O 1 /197. RY*( 14) N
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4 1.23 1.59 0.041
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141. LP ( 2) O 1 /203. RY*( 6) C
4 0.87 1.74 0.036
141. LP ( 2) O 1 /205. RY*( 8) C
4 0.62 1.85 0.032
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141. LP ( 2) O 1 /208. RY*( 11) C
4 2.04 2.22 0.063
141. LP ( 2) O 1 /209. RY*( 12) C
4 1.45 1.24 0.039
141. LP ( 2) O 1 /210. RY*( 13) C 4
48.06 1.13 0.217
141. LP ( 2) O 1 /214. RY*( 3) C
5 1.17 1.26 0.036
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5 8.01 1.72 0.109
141. LP ( 2) O 1 /217. RY*( 6) C
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141. LP ( 2) O 1 /220. RY*( 9) C 5
463.07 0.50 0.447
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28.72 1.47 0.191
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6 0.51 1.41 0.025
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6 2.67 1.34 0.056
141. LP ( 2) O 1 /231. RY*( 7) C
6 1.68 1.42 0.046
141. LP ( 2) O 1 /232. RY*( 8) C
6 0.96 2.02 0.041
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141. LP ( 2) O 1 /237. RY*( 13) C 6
20.68 2.75 0.222
141. LP ( 2) O 1 /238. RY*( 14) C
6 3.68 2.56 0.091
141. LP ( 2) O 1 /240. RY*( 2) C
7 0.78 1.27 0.029
141. LP ( 2) O 1 /241. RY*( 3) C
7 0.80 1.51 0.032
141. LP ( 2) O 1 /243. RY*( 5) C
7 1.29 2.27 0.050
141. LP ( 2) O 1 /244. RY*( 6) C
7 2.27 1.64 0.057
141. LP ( 2) O 1 /245. RY*( 7) C
7 4.93 3.02 0.114
141. LP ( 2) O 1 /247. RY*( 9) C 7
11.63 1.05 0.103
141. LP ( 2) O 1 /248. RY*( 10) C 7
222.04 0.62 0.346
141. LP ( 2) O 1 /255. RY*( 4) C
8 0.89 1.78 0.037
141. LP ( 2) O 1 /262. RY*( 11) C
8 2.82 1.84 0.067
141. LP ( 2) O 1 /263. RY*( 12) C
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128.62 0.13 0.118
141. LP ( 2) O 1 /267. RY*( 2) N 9
122.92 0.41 0.208
141. LP ( 2) O 1 /268. RY*( 3) N
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141. LP ( 2) O 1 /269. RY*( 4) N
9 0.56 1.95 0.031
141. LP ( 2) O 1 /270. RY*( 5) N
9 2.15 1.41 0.051
141. LP ( 2) O 1 /271. RY*( 6) N
9 9.28 0.91 0.086
141. LP ( 2) O 1 /272. RY*( 7) N
9 0.69 1.58 0.031
141. LP ( 2) O 1 /276. RY*( 11) N
9 0.91 2.02 0.040
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10 3.61 1.60 0.071
141. LP ( 2) O 1 /291. RY*( 12) C
10 3.52 1.51 0.068
141. LP ( 2) O 1 /293. RY*( 14) C 10
49.09 1.74 0.272
141. LP ( 2) O 1 /303. RY*( 10) C
11 3.48 1.66 0.071
141. LP ( 2) O 1 /305. RY*( 12) C
11 1.42 2.25 0.053
141. LP ( 2) O 1 /306. RY*( 13) C
11 1.34 3.26 0.061
141. LP ( 2) O 1 /312. RY*( 5) C
12 0.88 1.01 0.028
141. LP ( 2) O 1 /322. RY*( 2) C
13 0.68 1.13 0.026
141. LP ( 2) O 1 /324. RY*( 4) C
13 0.67 0.91 0.023
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13.08 1.59 0.134
141. LP ( 2) O 1 /327. RY*( 7) C
13 1.25 1.29 0.037
141. LP ( 2) O 1 /328. RY*( 8) C
13 1.74 1.99 0.055
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141. LP ( 2) O 1 /332. RY*( 12) C
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141. LP ( 2) O 1 /337. RY*( 3) C
14 1.00 1.21 0.032
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141. LP ( 2) O 1 /342. RY*( 8) C
14 0.80 1.29 0.030
141. LP ( 2) O 1 /343. RY*( 9) C
14 0.51 1.96 0.029
141. LP ( 2) O 1 /346. RY*( 12) C 14
43.50 1.17 0.210
141. LP ( 2) O 1 /348. RY*( 14) C
14 1.96 2.76 0.068
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15 0.76 2.00 0.036
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15 0.66 1.90 0.033
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15 6.02 1.27 0.081
141. LP ( 2) O 1 /354. RY*( 6) N
15 2.29 1.25 0.050
141. LP ( 2) O 1 /355. RY*( 7) N
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141. LP ( 2) O 1 /356. RY*( 8) N
15 1.29 1.32 0.038
141. LP ( 2) O 1 /357. RY*( 9) N
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105.42 0.43 0.198
141. LP ( 2) O 1 /361. RY*( 13) N
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10.92 1.26 0.109
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13.88 1.10 0.115
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35.76 1.66 0.227
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141. LP ( 2) O 1 /375. RY*( 13) C 16
20.84 1.31 0.154
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17 0.66 0.98 0.024
141. LP ( 2) O 1 /392. RY*( 3) C
18 0.55 1.26 0.024
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18 0.70 1.21 0.027
141. LP ( 2) O 1 /394. RY*( 5) C
18 0.58 1.77 0.030
141. LP ( 2) O 1 /397. RY*( 8) C
18 6.56 0.91 0.072
141. LP ( 2) O 1 /398. RY*( 9) C
18 6.73 1.75 0.101
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18 5.00 0.66 0.054
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18 0.73 2.18 0.037
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18 2.01 1.99 0.059
141. LP ( 2) O 1 /406. RY*( 3) C
19 0.97 1.43 0.035
141. LP ( 2) O 1 /409. RY*( 6) C
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141. LP ( 2) O 1 /410. RY*( 7) C
19 0.52 1.95 0.030
141. LP ( 2) O 1 /414. RY*( 11) C
19 0.53 1.92 0.030
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19 2.90 1.22 0.055
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20 0.99 1.74 0.039
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20 1.93 2.10 0.059
141. LP ( 2) O 1 /427. RY*( 11) C 20
10.57 0.51 0.068
141. LP ( 2) O 1 /428. RY*( 12) C
20 1.09 2.45 0.048
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141. LP ( 2) O 1 /455. RY*( 12) C
22 2.64 1.45 0.058
141. LP ( 2) O 1 /456. RY*( 13) C
22 1.01 1.78 0.039
141. LP ( 2) O 1 /461. RY*( 4) C 23
34.89 0.53 0.127
141. LP ( 2) O 1 /462. RY*( 5) C
23 3.66 0.98 0.056
141. LP ( 2) O 1 /463. RY*( 6) C
23 0.92 1.03 0.029
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10.00 1.18 0.101
141. LP ( 2) O 1 /492. RY*( 3) H
26 1.15 3.30 0.057
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29 7.54 1.12 0.085
141. LP ( 2) O 1 /503. RY*( 2) H
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34 0.88 1.39 0.032
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34 6.94 1.44 0.093
141. LP ( 2) O 1 /528. RY*( 7) C
34 5.94 1.34 0.083
141. LP ( 2) O 1 /529. RY*( 8) C
34 1.23 1.21 0.036
141. LP ( 2) O 1 /531. RY*( 10) C
34 0.69 1.55 0.031
141. LP ( 2) O 1 /532. RY*( 11) C
34 0.79 2.57 0.042
141. LP ( 2) O 1 /533. RY*( 12) C
34 4.85 2.05 0.093
141. LP ( 2) O 1 /537. RY*( 2) H
35 0.52 2.61 0.034
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38 0.97 1.36 0.034
141. LP ( 2) O 1 /575. RY*( 2) C 42
15.06 1.18 0.124
141. LP ( 2) O 1 /577. RY*( 4) C
42 1.60 1.19 0.041
141. LP ( 2) O 1 /578. RY*( 5) C
42 5.66 1.08 0.073
141. LP ( 2) O 1 /581. RY*( 8) C
42 2.80 1.12 0.052
141. LP ( 2) O 1 /587. RY*( 14) C
42 0.93 2.13 0.041
141. LP ( 2) O 1 /628. RY*( 3) C
50 3.09 1.11 0.054
141. LP ( 2) O 1 /630. RY*( 5) C
50 7.91 1.91 0.115
141. LP ( 2) O 1 /632. RY*( 7) C 50
62.86 0.70 0.195
141. LP ( 2) O 1 /633. RY*( 8) C
50 0.74 1.35 0.029
141. LP ( 2) O 1 /634. RY*( 9) C
50 1.23 1.22 0.036
141. LP ( 2) O 1 /637. RY*( 12) C
50 1.10 2.21 0.046
141. LP ( 2) O 1 /639. RY*( 14) C 50
128.38 0.57 0.251
141. LP ( 2) O 1 /640. RY*( 1) C
51 1.67 1.44 0.046
141. LP ( 2) O 1 /641. RY*( 2) C
51 2.25 0.64 0.035
141. LP ( 2) O 1 /642. RY*( 3) C
51 2.50 1.11 0.049
141. LP ( 2) O 1 /643. RY*( 4) C
51 0.51 1.18 0.023
141. LP ( 2) O 1 /646. RY*( 7) C
51 3.04 0.78 0.045
141. LP ( 2) O 1 /648. RY*( 9) C
51 4.06 0.88 0.056
141. LP ( 2) O 1 /649. RY*( 10) C
51 1.41 2.37 0.054
141. LP ( 2) O 1 /650. RY*( 11) C
51 0.63 2.58 0.038
141. LP ( 2) O 1 /653. RY*( 14) C
51 1.10 2.30 0.047
141. LP ( 2) O 1 /661. RY*( 4) H
53 0.71 3.33 0.045
141. LP ( 2) O 1 /662. RY*( 1) H
54 5.54 1.10 0.073
141. LP ( 2) O 1 /664. RY*( 3) H
54 0.53 2.74 0.035
141. LP ( 2) O 1 /667. RY*( 2) C
55 1.47 1.15 0.038
141. LP ( 2) O 1 /668. RY*( 3) C
55 2.78 1.17 0.053
141. LP ( 2) O 1 /670. RY*( 5) C
55 1.86 1.21 0.044
141. LP ( 2) O 1 /671. RY*( 6) C
55 4.37 1.34 0.071
141. LP ( 2) O 1 /673. RY*( 8) C
55 0.76 1.16 0.028
141. LP ( 2) O 1 /682. RY*( 3) C
56 1.21 0.82 0.029
141. LP ( 2) O 1 /685. RY*( 6) C
56 1.90 1.55 0.051
141. LP ( 2) O 1 /687. RY*( 8) C
56 1.20 1.33 0.037
141. LP ( 2) O 1 /692. RY*( 13) C
56 4.97 2.42 0.102
141. LP ( 2) O 1 /699. RY*( 2) H
58 0.64 2.55 0.038
141. LP ( 2) O 1 /710. RY*( 5) C
60 0.89 1.85 0.038
141. LP ( 2) O 1 /712. RY*( 7) C
60 4.59 1.36 0.074
141. LP ( 2) O 1 /713. RY*( 8) C
60 0.55 1.95 0.030
141. LP ( 2) O 1 /715. RY*( 10) C
60 1.57 1.18 0.040
141. LP ( 2) O 1 /716. RY*( 11) C
60 2.52 0.94 0.045
141. LP ( 2) O 1 /729. RY*( 10) C
61 0.97 1.48 0.035
141. LP ( 2) O 1 /745. RY*( 4) H
64 4.13 3.32 0.109
141. LP ( 2) O 1 /764. RY*( 1) O
67 2.03 1.27 0.047
141. LP ( 2) O 1 /794. RY*( 1) C
70 3.13 1.24 0.058
141. LP ( 2) O 1 /795. RY*( 2) C
70 3.15 1.13 0.056
141. LP ( 2) O 1 /796. RY*( 3) C
70 0.95 1.28 0.032
141. LP ( 2) O 1 /798. RY*( 5) C 70
136.02 0.41 0.220
141. LP ( 2) O 1 /799. RY*( 6) C
70 1.26 1.83 0.045
141. LP ( 2) O 1 /800. RY*( 7) C
70 5.73 0.47 0.048
141. LP ( 2) O 1 /802. RY*( 9) C 70
82.83 0.72 0.228
141. LP ( 2) O 1 /803. RY*( 10) C
70 1.49 1.41 0.043
141. LP ( 2) O 1 /804. RY*( 11) C 70
55.86 0.94 0.214
141. LP ( 2) O 1 /805. RY*( 12) C
70 7.48 2.18 0.119
141. LP ( 2) O 1 /807. RY*( 14) C
70 4.41 2.09 0.089
141. LP ( 2) O 1 /808. RY*( 1) C
71 2.16 0.99 0.043
141. LP ( 2) O 1 /810. RY*( 3) C
71 0.57 1.01 0.022
141. LP ( 2) O 1 /811. RY*( 4) C 71
41.82 0.63 0.151
141. LP ( 2) O 1 /812. RY*( 5) C 71
15.79 1.32 0.134
141. LP ( 2) O 1 /813. RY*( 6) C
71 2.80 2.04 0.070
141. LP ( 2) O 1 /814. RY*( 7) C
71 3.36 1.67 0.070
141. LP ( 2) O 1 /815. RY*( 8) C
71 2.53 1.11 0.049
141. LP ( 2) O 1 /818. RY*( 11) C 71
24.23 0.02 0.022
141. LP ( 2) O 1 /820. RY*( 13) C 71
19.66 3.29 0.237
141. LP ( 2) O 1 /821. RY*( 14) C
71 4.45 2.07 0.089
141. LP ( 2) O 1 /823. RY*( 2) H
72 2.50 2.27 0.070
141. LP ( 2) O 1 /824. RY*( 3) H
72 0.59 2.52 0.036
141. LP ( 2) O 1 /826. RY*( 1) H
73 1.16 1.07 0.033
141. LP ( 2) O 1 /829. RY*( 4) H
73 0.74 3.27 0.046
141. LP ( 2) O 1 /830. RY*( 1) H
74 2.62 1.10 0.050
141. LP ( 2) O 1 /831. RY*( 2) H
74 3.82 2.37 0.089
141. LP ( 2) O 1 /835. RY*( 2) H
75 6.50 2.06 0.108
141. LP ( 2) O 1 /840. RY*( 3) C
76 0.65 2.25 0.035
141. LP ( 2) O 1 /842. RY*( 5) C
76 0.99 1.11 0.031
141. LP ( 2) O 1 /843. RY*( 6) C
76 6.98 1.51 0.096
141. LP ( 2) O 1 /849. RY*( 12) C 76
77.12 0.33 0.148
141. LP ( 2) O 1 /853. RY*( 2) O 77
27.78 0.74 0.133
141. LP ( 2) O 1 /854. RY*( 3) O 77
13.46 1.27 0.122
141. LP ( 2) O 1 /855. RY*( 4) O
77 7.15 1.85 0.107
141. LP ( 2) O 1 /857. RY*( 6) O
77 0.79 1.94 0.037
141. LP ( 2) O 1 /858. RY*( 7) O
77 1.56 1.88 0.050
141. LP ( 2) O 1 /859. RY*( 8) O
77 1.94 1.66 0.053
141. LP ( 2) O 1 /860. RY*( 9) O 77
144.53 0.59 0.273
141. LP ( 2) O 1 /862. RY*( 11) O
77 5.71 1.83 0.095
141. LP ( 2) O 1 /880. RY*( 3) H 79
16.38 0.28 0.063
141. LP ( 2) O 1 /881. RY*( 4) H 79
40.79 0.17 0.078
141. LP ( 2) O 1 /884. BD*( 1) C 2 - N 3
17.31 0.84 0.110
141. LP ( 2) O 1 /885. BD*( 1) C 2 - C 6
10.03 0.78 0.081
141. LP ( 2) O 1 /888. BD*( 1) C 4 - C 5
13.99 0.66 0.089
141. LP ( 2) O 1 /889. BD*( 1) C 4 - C 7
12.15 0.55 0.076
141. LP ( 2) O 1 /891. BD*( 1) C 5 - C
6 4.89 0.88 0.061
141. LP ( 2) O 1 /893. BD*( 1) C 5 - C
34 7.81 0.68 0.068
141. LP ( 2) O 1 /895. BD*( 1) C 7 - C
8 4.77 0.82 0.058
141. LP ( 2) O 1 /899. BD*( 2) C 8 - C
12 0.91 0.39 0.018
141. LP ( 2) O 1 /901. BD*( 1) N 9 - H
28 2.84 0.66 0.040
141. LP ( 2) O 1 /902. BD*( 1) C 10 - C 11
22.30 0.31 0.077
141. LP ( 2) O 1 /904. BD*( 1) C 10 - C
13 1.51 0.73 0.031
141. LP ( 2) O 1 /905. BD*( 1) C 11 - C
12 3.75 0.79 0.050
141. LP ( 2) O 1 /906. BD*( 1) C 11 - C
60 0.52 0.75 0.018
141. LP ( 2) O 1 /907. BD*( 1) C 12 - C
46 0.60 0.77 0.020
141. LP ( 2) O 1 /909. BD*( 1) C 13 - H
29 2.50 0.75 0.040
141. LP ( 2) O 1 /911. BD*( 1) C 14 - N
15 2.78 0.76 0.043
141. LP ( 2) O 1 /912. BD*( 1) C 14 - C 18
13.71 0.61 0.084
141. LP ( 2) O 1 /915. BD*( 1) N 15 - H
31 2.26 0.82 0.040
141. LP ( 2) O 1 /916. BD*( 1) C 16 - C 17
65.41 0.18 0.101
141. LP ( 2) O 1 /919. BD*( 1) C 17 - C
18 1.92 0.81 0.036
141. LP ( 2) O 1 /923. BD*( 2) C 19 - C
20 0.62 0.40 0.014
141. LP ( 2) O 1 /927. BD*( 1) C 21 - C
22 1.78 0.54 0.029
141. LP ( 2) O 1 /932. BD*( 1) C 23 - N 24
398.75 0.07 0.155
141. LP ( 2) O 1 /935. BD*( 1) N 24 - H
33 8.48 0.86 0.078
141. LP ( 2) O 1 /936. BD*( 1) C 34 - H
35 0.56 0.85 0.020
141. LP ( 2) O 1 /939. BD*( 1) C 38 - H
39 2.51 0.77 0.041
141. LP ( 2) O 1 /944. BD*( 1) C 42 - H 45
34.31 0.58 0.131
141. LP ( 2) O 1 /948. BD*( 1) C 50 - C 51
118.34 0.52 0.231
141. LP ( 2) O 1 /951. BD*( 1) C 51 - H 53
29.77 0.28 0.085
141. LP ( 2) O 1 /952. BD*( 1) C 51 - H
54 1.28 0.84 0.030
141. LP ( 2) O 1 /953. BD*( 1) C 55 - C
56 2.96 0.97 0.050
141. LP ( 2) O 1 /955. BD*( 1) C 55 - H
57 8.61 0.27 0.045
141. LP ( 2) O 1 /959. BD*( 1) C 60 - H
62 1.49 0.77 0.031
141. LP ( 2) O 1 /962. BD*( 1) C 61 - H
65 1.34 0.73 0.029
141. LP ( 2) O 1 /971. BD*( 1) C 71 - H
74 4.08 2.68 0.097
141. LP ( 2) O 1 /973. BD*( 1) C 71 - C 76
117.93 0.56 0.236
141. LP ( 2) O 1 /975. BD*( 2) C 76 - O
77 1.81 3.00 0.068
141. LP ( 2) O 1 /976. BD*( 1) C 76 - O 78
15.69 2.42 0.178
-----------------------
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--0016364c75134210190474a352a5--
From owner-chemistry@ccl.net Mon Sep 28 12:10:00 2009
From: "Morad El-Hendawy m80elhendawy-.-yahoo.com" <owner-chemistry-x-server.ccl.net>
To: CCL
Subject: CCL:G: error: Missing atomic parameters + ONIOM
Message-Id: <-40367-090928094117-536-RXINqWe0yeRuXOngZuUwVw-x-server.ccl.net>
X-Original-From: "Morad El-Hendawy" <m80elhendawy_._yahoo.com>
Date: Mon, 28 Sep 2009 09:41:13 -0400
Sent to CCL by: "Morad El-Hendawy" [m80elhendawy,+,yahoo.com]
Dear CCLers
I am working on the active center of an enzyme including Mg+2 cation by doing calculation using ONIOM implemented in Gaussian 03. I faced this error: "Missing atomic parameters for atom 360 IAtTyp= 20000000". This atom is Mg. I did not found atom type for this atom in AMBER95 force field but in AMBER94 its atom type is "MG". I added MG as atom type but I found a new error:
Bondstretch undefined between atoms 116 117
Bondstretch undefined between atoms 116 118
Bondstretch undefined between atoms 118 120
Bondstretch undefined between atoms 120 122
Bondstretch undefined between atoms 139 141
Bondstretch undefined between atoms 141 142
Bondstretch undefined between atoms 141 145
Bondstretch undefined between atoms 157 158
Bondstretch undefined between atoms 157 159
Bondstretch undefined between atoms 159 161
Bondstretch undefined between atoms 161 163
Bondstretch undefined between atoms 174 175
Bondstretch undefined between atoms 174 176
Bondstretch undefined between atoms 176 178
Bondstretch undefined between atoms 178 180
Bondstretch undefined between atoms 358 360
Angle bend undefined between atoms 111 113 117
Angle bend undefined between atoms 113 117 116
Angle bend undefined between atoms 116 117 122
Angle bend undefined between atoms 116 118 119
Angle bend undefined between atoms 116 118 120
Angle bend undefined between atoms 117 122 120
Angle bend undefined between atoms 117 116 118
Angle bend undefined between atoms 118 120 121
Angle bend undefined between atoms 118 120 122
Angle bend undefined between atoms 119 118 120
Angle bend undefined between atoms 120 122 123
Angle bend undefined between atoms 121 120 122
Angle bend undefined between atoms 136 139 141
Angle bend undefined between atoms 139 141 142
Angle bend undefined between atoms 139 141 145
Angle bend undefined between atoms 140 139 141
Angle bend undefined between atoms 141 142 143
Angle bend undefined between atoms 141 142 144
Angle bend undefined between atoms 141 145 146
Angle bend undefined between atoms 141 145 147
Angle bend undefined between atoms 142 141 145
Angle bend undefined between atoms 152 154 158
Angle bend undefined between atoms 154 158 157
Angle bend undefined between atoms 157 158 163
Angle bend undefined between atoms 157 159 160
Angle bend undefined between atoms 157 159 161
Angle bend undefined between atoms 158 163 161
Angle bend undefined between atoms 158 157 159
Angle bend undefined between atoms 159 161 162
Angle bend undefined between atoms 159 161 163
Angle bend undefined between atoms 160 159 161
Angle bend undefined between atoms 161 163 164
Angle bend undefined between atoms 162 161 163
Angle bend undefined between atoms 169 171 175
Angle bend undefined between atoms 171 175 174
Angle bend undefined between atoms 174 175 180
Angle bend undefined between atoms 174 176 177
Angle bend undefined between atoms 174 176 178
Angle bend undefined between atoms 175 180 178
Angle bend undefined between atoms 175 174 176
Angle bend undefined between atoms 176 178 179
Angle bend undefined between atoms 176 178 180
Angle bend undefined between atoms 177 176 178
Angle bend undefined between atoms 178 180 181
Angle bend undefined between atoms 179 178 180
Angle bend undefined between atoms 336 337 338
Angle bend undefined between atoms 337 338 347
Angle bend undefined between atoms 337 336 345
Angle bend undefined between atoms 345 358 360
MM function not complete
Error termination via Lnk1e in C:\G03W\l101.exe at Mon Sep 28 14:35:57 2009.
Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds.
File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1
I would wonder if anyone of CCLers solve this problem.
Best regards
Morad El-Hendawy
Ireland
From owner-chemistry@ccl.net Mon Sep 28 12:45:00 2009
From: "Yves Wang yves.wang%duke.edu" <owner-chemistry-x-server.ccl.net>
To: CCL
Subject: CCL:G: Regarding NBO Results
Message-Id: <-40368-090928122624-11493-OEzXQysQi+6tTPYIvgvH5Q-x-server.ccl.net>
X-Original-From: Yves Wang <yves.wang],[duke.edu>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Date: Mon, 28 Sep 2009 11:58:39 -0400
MIME-Version: 1.0
Sent to CCL by: Yves Wang [yves.wang-.-duke.edu]
Esteban Gabriel Vega Hissi egvega^gmail.com wrote:
> Hi CCL readers,
>
> I'm nearly new in NBO analysis: I have applied it to small molecules
> and I have no problems, but when I tried the system I'm studying,
> bilirubin (79 atoms, delocalized structure, intramolecular hydrogen
> bonded), the Second Order Perturbation Theory Analysis gives strange
> (at least for me) results I can't understand. Briefly, focusing on
> Oxygens lone pairs(LP), the program outputs interactions between
> orbitals more than 10 angstroms far away with high (more than 400
> kcal) energy values. I haven't seen them before so I'm confused.
> I paste here an xyz file of bilirubin and a tiny piece of NBO output
> fragment regarding O1 LPs (the full output reaches the 4M; atom
> numbering is the same in both xyz and NBO output). I used NBO 3.1
> implemented in Gaussian03. The route of the calculation I requested was:
> # opt=(gdiis,z-matrix) b3lyp/6-31+g(d,p) pop=nbo scf=(maxcycle=800)
> No error was found.
>
> Thanks in advance for any answer!
>
> Biochemistry Esteban Gabriel Vega Hissi
> Universidad Nacional de San Luis - Argentina
>
> Cut Here for xyz file
> -----------------------
> 79
> rt0
> O 5.160117 -2.028697 0.837139
> C 4.920366 -0.833243 1.121158
> N 3.989739 -0.079169 0.461200
> C 3.935457 1.221964 0.968493
> C 4.911934 1.271607 2.047385
> C 5.512534 0.033239 2.162332
> C 3.084030 2.217627 0.572857
> C 2.026434 2.217524 -0.389638
> N 1.609759 1.134166 -1.147347
> C 0.550142 1.475165 -1.934906
> C 0.242388 2.818677 -1.693104
> C 1.179387 3.290429 -0.729280
> C -0.028781 0.451438 -2.882255
> C -0.597580 -0.776697 -2.212617
> N -1.648631 -0.643612 -1.353978
> C -2.056625 -1.881038 -0.881750
> C -1.213646 -2.834661 -1.484812
> C -0.287536 -2.137199 -2.313029
> C -3.104010 -2.123309 0.062694
> C -3.951404 -1.257357 0.697684
> C -4.934568 -1.559640 1.747553
> C -5.527436 -0.377532 2.142054
> C -4.939468 0.696417 1.338103
> N -4.014259 0.121069 0.507983
> O -5.180334 1.926424 1.365472
> H 3.598138 -0.435489 -0.409148
> H 3.212039 3.162344 1.090563
> H 2.016550 0.208048 -1.187381
> H -0.812535 0.933230 -3.477056
> H 0.746521 0.134944 -3.588691
> H -2.051763 0.263712 -1.157362
> H -3.221791 -3.168006 0.326340
> H -3.619427 0.676940 -0.248844
> C 5.146668 2.485762 2.894434
> H 4.285456 2.692732 3.541598
> H 6.020367 2.362870 3.537190
> H 5.313727 3.375764 2.277678
> C -6.541267 -0.097942 3.203128
> H -6.531844 0.967680 3.447393
> H -7.558775 -0.347989 2.874626
> H -6.340325 -0.674094 4.113357
> C -1.289803 -4.323410 -1.296448
> H -0.616513 -4.679519 -0.505462
> H -2.300261 -4.649770 -1.034138
> H -1.014568 -4.849861 -2.216593
> C 1.261923 4.685748 -0.178222
> H 0.988585 5.425762 -0.938120
> H 0.591347 4.837094 0.677999
> H 2.274148 4.931906 0.155298
> C 6.524088 -0.382199 3.118558
> C 7.087588 -1.601829 3.201354
> H 6.841102 0.381218 3.826776
> H 7.838323 -1.805972 3.958385
> H 6.812997 -2.403792 2.525839
> C -5.139600 -2.907380 2.268888
> C -6.206340 -3.353434 2.954690
> H -4.339655 -3.617739 2.070689
> H -6.247375 -4.382342 3.297737
> H -7.065102 -2.730580 3.176311
> C -0.833263 3.640568 -2.359367
> C -1.927767 4.194645 -1.425980
> H -1.313084 3.054064 -3.148222
> H -0.371801 4.502368 -2.860367
> H -1.508588 4.782792 -0.604947
> H -2.573708 4.885945 -1.984585
> C -2.844725 3.149046 -0.828192
> O -2.913025 1.997634 -1.273877
> O -3.568299 3.595949 0.174797
> H -4.208225 2.902850 0.578679
> C 0.780350 -2.765446 -3.174123
> C 1.883154 -3.533719 -2.419543
> H 1.253824 -1.999522 -3.795178
> H 0.313439 -3.474899 -3.870661
> H 1.471730 -4.309816 -1.768408
> H 2.523573 -4.061215 -3.139891
> C 2.806483 -2.669359 -1.588351
> O 2.881358 -1.444499 -1.738208
> O 3.531240 -3.352253 -0.728172
> H 4.174126 -2.782075 -0.172131
> -----------------------
>
> Cut Here for nbo output
> -----------------------
> 140. LP ( 1) O 1 /156. RY*( 1) O
> 1 9.62 1.06 0.091
> 140. LP ( 1) O 1 /157. RY*( 2) O
> 1 253.14 0.91 0.433
> 140. LP ( 1) O 1 /158. RY*( 3) O
> 1 20.30 2.42 0.200
> 140. LP ( 1) O 1 /159. RY*( 4) O
> 1 26.55 2.26 0.221
> 140. LP ( 1) O 1 /161. RY*( 6) O
> 1 2.48 3.52 0.085
> 140. LP ( 1) O 1 /162. RY*( 7) O
> 1 50.61 1.50 0.249
> 140. LP ( 1) O 1 /164. RY*( 9) O
> 1 35.45 2.39 0.263
> 140. LP ( 1) O 1 /165. RY*( 10) O
> 1 9.17 2.77 0.144
> 140. LP ( 1) O 1 /166. RY*( 11) O
> 1 8.44 1.68 0.108
> 140. LP ( 1) O 1 /167. RY*( 12) O
> 1 23.90 2.48 0.220
> 140. LP ( 1) O 1 /168. RY*( 13) O
> 1 709.92 0.67 0.623
> 140. LP ( 1) O 1 /169. RY*( 14) O
> 1 80.28 2.12 0.372
> 140. LP ( 1) O 1 /170. RY*( 1) C
> 2 22.85 1.57 0.170
> 140. LP ( 1) O 1 /171. RY*( 2) C
> 2 3.60 1.81 0.073
> 140. LP ( 1) O 1 /173. RY*( 4) C
> 2 7.25 2.72 0.127
> 140. LP ( 1) O 1 /174. RY*( 5) C
> 2 11.46 2.31 0.147
> 140. LP ( 1) O 1 /175. RY*( 6) C
> 2 2.31 2.49 0.068
> 140. LP ( 1) O 1 /176. RY*( 7) C
> 2 13.79 1.46 0.128
> 140. LP ( 1) O 1 /177. RY*( 8) C
> 2 77.30 2.27 0.378
> 140. LP ( 1) O 1 /178. RY*( 9) C
> 2 0.87 4.23 0.055
> 140. LP ( 1) O 1 /179. RY*( 10) C
> 2 198.93 1.11 0.425
> 140. LP ( 1) O 1 /181. RY*( 12) C
> 2 400.43 0.63 0.454
> 140. LP ( 1) O 1 /183. RY*( 14) C
> 2 14.95 2.99 0.191
> 140. LP ( 1) O 1 /184. RY*( 1) N
> 3 1.55 1.33 0.041
> 140. LP ( 1) O 1 /185. RY*( 2) N
> 3 83.44 0.92 0.250
> 140. LP ( 1) O 1 /186. RY*( 3) N
> 3 2.58 2.13 0.067
> 140. LP ( 1) O 1 /187. RY*( 4) N
> 3 0.96 1.93 0.039
> 140. LP ( 1) O 1 /188. RY*( 5) N
> 3 12.81 1.68 0.132
> 140. LP ( 1) O 1 /189. RY*( 6) N
> 3 7.34 1.48 0.094
> 140. LP ( 1) O 1 /190. RY*( 7) N
> 3 6.62 1.97 0.103
> 140. LP ( 1) O 1 /191. RY*( 8) N
> 3 1.94 1.72 0.052
> 140. LP ( 1) O 1 /193. RY*( 10) N
> 3 0.72 2.41 0.038
> 140. LP ( 1) O 1 /194. RY*( 11) N
> 3 5.82 3.00 0.119
> 140. LP ( 1) O 1 /199. RY*( 2) C
> 4 0.65 1.91 0.032
> 140. LP ( 1) O 1 /202. RY*( 5) C
> 4 0.88 2.19 0.040
> 140. LP ( 1) O 1 /203. RY*( 6) C
> 4 0.91 2.05 0.039
> 140. LP ( 1) O 1 /207. RY*( 10) C
> 4 7.30 2.39 0.119
> 140. LP ( 1) O 1 /208. RY*( 11) C
> 4 2.00 2.53 0.064
> 140. LP ( 1) O 1 /209. RY*( 12) C
> 4 2.68 1.56 0.058
> 140. LP ( 1) O 1 /210. RY*( 13) C
> 4 51.81 1.45 0.247
> 140. LP ( 1) O 1 /214. RY*( 3) C
> 5 1.31 1.57 0.041
> 140. LP ( 1) O 1 /215. RY*( 4) C
> 5 10.39 2.03 0.131
> 140. LP ( 1) O 1 /217. RY*( 6) C
> 5 7.27 2.60 0.124
> 140. LP ( 1) O 1 /220. RY*( 9) C
> 5 349.45 0.81 0.481
> 140. LP ( 1) O 1 /221. RY*( 10) C
> 5 3.71 2.75 0.091
> 140. LP ( 1) O 1 /222. RY*( 11) C
> 5 5.43 2.44 0.104
> 140. LP ( 1) O 1 /223. RY*( 12) C
> 5 32.31 1.78 0.217
> 140. LP ( 1) O 1 /230. RY*( 6) C
> 6 0.65 1.65 0.030
> 140. LP ( 1) O 1 /231. RY*( 7) C
> 6 0.67 1.74 0.031
> 140. LP ( 1) O 1 /234. RY*( 10) C
> 6 5.68 2.86 0.115
> 140. LP ( 1) O 1 /235. RY*( 11) C
> 6 6.02 2.39 0.108
> 140. LP ( 1) O 1 /237. RY*( 13) C
> 6 15.02 3.06 0.194
> 140. LP ( 1) O 1 /238. RY*( 14) C
> 6 1.81 2.88 0.065
> 140. LP ( 1) O 1 /239. RY*( 1) C
> 7 0.76 1.78 0.033
> 140. LP ( 1) O 1 /241. RY*( 3) C
> 7 0.94 1.83 0.037
> 140. LP ( 1) O 1 /243. RY*( 5) C
> 7 0.88 2.59 0.043
> 140. LP ( 1) O 1 /244. RY*( 6) C
> 7 3.49 1.95 0.075
> 140. LP ( 1) O 1 /245. RY*( 7) C
> 7 4.04 3.34 0.105
> 140. LP ( 1) O 1 /247. RY*( 9) C
> 7 9.56 1.36 0.103
> 140. LP ( 1) O 1 /248. RY*( 10) C
> 7 174.19 0.94 0.365
> 140. LP ( 1) O 1 /249. RY*( 11) C
> 7 0.59 3.00 0.038
> 140. LP ( 1) O 1 /251. RY*( 13) C
> 7 0.74 2.24 0.037
> 140. LP ( 1) O 1 /255. RY*( 4) C
> 8 1.64 2.09 0.053
> 140. LP ( 1) O 1 /258. RY*( 7) C
> 8 0.63 2.81 0.038
> 140. LP ( 1) O 1 /262. RY*( 11) C
> 8 4.86 2.15 0.092
> 140. LP ( 1) O 1 /263. RY*( 12) C
> 8 6.06 1.37 0.082
> 140. LP ( 1) O 1 /266. RY*( 1) N
> 9 12.68 0.44 0.068
> 140. LP ( 1) O 1 /267. RY*( 2) N
> 9 33.75 0.72 0.141
> 140. LP ( 1) O 1 /270. RY*( 5) N
> 9 0.53 1.72 0.027
> 140. LP ( 1) O 1 /271. RY*( 6) N
> 9 2.13 1.23 0.046
> 140. LP ( 1) O 1 /272. RY*( 7) N
> 9 1.03 1.90 0.040
> 140. LP ( 1) O 1 /276. RY*( 11) N
> 9 0.50 2.33 0.031
> 140. LP ( 1) O 1 /286. RY*( 7) C
> 10 131.04 0.30 0.178
> 140. LP ( 1) O 1 /291. RY*( 12) C
> 10 1.15 1.83 0.041
> 140. LP ( 1) O 1 /293. RY*( 14) C
> 10 35.16 2.06 0.243
> 140. LP ( 1) O 1 /296. RY*( 3) C
> 11 0.93 1.59 0.035
> 140. LP ( 1) O 1 /303. RY*( 10) C
> 11 0.95 1.98 0.039
> 140. LP ( 1) O 1 /312. RY*( 5) C
> 12 1.04 1.33 0.034
> 140. LP ( 1) O 1 /323. RY*( 3) C
> 13 1.10 0.28 0.016
> 140. LP ( 1) O 1 /325. RY*( 5) C
> 13 6.20 1.91 0.098
> 140. LP ( 1) O 1 /327. RY*( 7) C
> 13 1.85 1.61 0.049
> 140. LP ( 1) O 1 /328. RY*( 8) C
> 13 1.35 2.31 0.050
> 140. LP ( 1) O 1 /329. RY*( 9) C
> 13 213.88 0.16 0.167
> 140. LP ( 1) O 1 /330. RY*( 10) C
> 13 81.91 0.37 0.158
> 140. LP ( 1) O 1 /332. RY*( 12) C
> 13 3.34 2.39 0.081
> 140. LP ( 1) O 1 /339. RY*( 5) C
> 14 0.72 1.76 0.032
> 140. LP ( 1) O 1 /341. RY*( 7) C
> 14 0.57 1.57 0.027
> 140. LP ( 1) O 1 /345. RY*( 11) C
> 14 0.62 2.41 0.035
> 140. LP ( 1) O 1 /346. RY*( 12) C
> 14 43.33 1.48 0.229
> 140. LP ( 1) O 1 /348. RY*( 14) C
> 14 2.60 3.07 0.081
> 140. LP ( 1) O 1 /351. RY*( 3) N
> 15 0.96 1.69 0.036
> 140. LP ( 1) O 1 /353. RY*( 5) N
> 15 2.41 1.59 0.056
> 140. LP ( 1) O 1 /354. RY*( 6) N
> 15 0.63 1.57 0.028
> 140. LP ( 1) O 1 /355. RY*( 7) N
> 15 2.33 1.64 0.056
> 140. LP ( 1) O 1 /356. RY*( 8) N
> 15 0.56 1.63 0.027
> 140. LP ( 1) O 1 /357. RY*( 9) N
> 15 1.01 2.61 0.046
> 140. LP ( 1) O 1 /359. RY*( 11) N
> 15 26.74 0.74 0.127
> 140. LP ( 1) O 1 /361. RY*( 13) N
> 15 0.73 2.62 0.040
> 140. LP ( 1) O 1 /363. RY*( 1) C
> 16 5.73 1.58 0.086
> 140. LP ( 1) O 1 /368. RY*( 6) C
> 16 3.38 1.42 0.063
> 140. LP ( 1) O 1 /369. RY*( 7) C
> 16 6.29 2.31 0.109
> 140. LP ( 1) O 1 /370. RY*( 8) C
> 16 4.66 2.31 0.094
> 140. LP ( 1) O 1 /371. RY*( 9) C
> 16 22.63 1.98 0.191
> 140. LP ( 1) O 1 /372. RY*( 10) C
> 16 4.07 1.97 0.081
> 140. LP ( 1) O 1 /373. RY*( 11) C
> 16 1.53 3.07 0.062
> 140. LP ( 1) O 1 /375. RY*( 13) C
> 16 12.29 1.62 0.128
> 140. LP ( 1) O 1 /397. RY*( 8) C
> 18 0.56 1.22 0.024
> 140. LP ( 1) O 1 /398. RY*( 9) C
> 18 2.55 2.07 0.066
> 140. LP ( 1) O 1 /409. RY*( 6) C
> 19 3.13 1.64 0.065
> 140. LP ( 1) O 1 /415. RY*( 12) C
> 19 2.24 1.54 0.053
> 140. LP ( 1) O 1 /423. RY*( 7) C
> 20 1.48 2.05 0.050
> 140. LP ( 1) O 1 /424. RY*( 8) C
> 20 1.18 2.41 0.048
> 140. LP ( 1) O 1 /427. RY*( 11) C
> 20 1.04 0.82 0.026
> 140. LP ( 1) O 1 /428. RY*( 12) C
> 20 0.95 2.77 0.046
> 140. LP ( 1) O 1 /455. RY*( 12) C
> 22 0.75 1.77 0.033
> 140. LP ( 1) O 1 /461. RY*( 4) C
> 23 14.09 0.85 0.099
> 140. LP ( 1) O 1 /462. RY*( 5) C
> 23 1.68 1.29 0.042
> 140. LP ( 1) O 1 /463. RY*( 6) C
> 23 3.20 1.34 0.059
> 140. LP ( 1) O 1 /464. RY*( 7) C
> 23 1.07 1.27 0.033
> 140. LP ( 1) O 1 /490. RY*( 1) H
> 26 4.91 1.49 0.077
> 140. LP ( 1) O 1 /492. RY*( 3) H
> 26 2.60 3.62 0.088
> 140. LP ( 1) O 1 /502. RY*( 1) H
> 29 6.52 1.43 0.087
> 140. LP ( 1) O 1 /503. RY*( 2) H
> 29 9.86 3.00 0.155
> 140. LP ( 1) O 1 /525. RY*( 4) C
> 34 1.10 1.70 0.039
> 140. LP ( 1) O 1 /526. RY*( 5) C
> 34 5.50 1.76 0.089
> 140. LP ( 1) O 1 /528. RY*( 7) C
> 34 5.83 1.65 0.089
> 140. LP ( 1) O 1 /529. RY*( 8) C
> 34 0.59 1.52 0.027
> 140. LP ( 1) O 1 /531. RY*( 10) C
> 34 0.64 1.86 0.031
> 140. LP ( 1) O 1 /532. RY*( 11) C
> 34 0.79 2.89 0.043
> 140. LP ( 1) O 1 /533. RY*( 12) C
> 34 5.11 2.37 0.099
> 140. LP ( 1) O 1 /571. RY*( 2) H
> 41 0.68 2.95 0.040
> 140. LP ( 1) O 1 /575. RY*( 2) C
> 42 16.40 1.50 0.141
> 140. LP ( 1) O 1 /577. RY*( 4) C
> 42 0.82 1.50 0.032
> 140. LP ( 1) O 1 /578. RY*( 5) C
> 42 3.65 1.40 0.065
> 140. LP ( 1) O 1 /579. RY*( 6) C
> 42 0.51 1.76 0.027
> 140. LP ( 1) O 1 /581. RY*( 8) C
> 42 2.19 1.44 0.051
> 140. LP ( 1) O 1 /587. RY*( 14) C
> 42 1.07 2.44 0.046
> 140. LP ( 1) O 1 /628. RY*( 3) C
> 50 5.20 1.42 0.078
> 140. LP ( 1) O 1 /630. RY*( 5) C
> 50 3.90 2.23 0.084
> 140. LP ( 1) O 1 /631. RY*( 6) C
> 50 2.17 1.21 0.046
> 140. LP ( 1) O 1 /632. RY*( 7) C
> 50 20.23 1.01 0.129
> 140. LP ( 1) O 1 /634. RY*( 9) C
> 50 1.27 1.54 0.040
> 140. LP ( 1) O 1 /635. RY*( 10) C
> 50 0.97 2.15 0.041
> 140. LP ( 1) O 1 /639. RY*( 14) C
> 50 40.72 0.88 0.171
> 140. LP ( 1) O 1 /640. RY*( 1) C
> 51 0.84 1.76 0.035
> 140. LP ( 1) O 1 /641. RY*( 2) C
> 51 1.67 0.96 0.036
> 140. LP ( 1) O 1 /642. RY*( 3) C
> 51 2.24 1.43 0.051
> 140. LP ( 1) O 1 /643. RY*( 4) C
> 51 2.20 1.50 0.052
> 140. LP ( 1) O 1 /644. RY*( 5) C
> 51 0.78 1.44 0.030
> 140. LP ( 1) O 1 /648. RY*( 9) C
> 51 2.16 1.19 0.046
> 140. LP ( 1) O 1 /649. RY*( 10) C
> 51 0.89 2.69 0.044
> 140. LP ( 1) O 1 /653. RY*( 14) C
> 51 1.24 2.62 0.052
> 140. LP ( 1) O 1 /658. RY*( 1) H
> 53 2.83 1.10 0.050
> 140. LP ( 1) O 1 /661. RY*( 4) H
> 53 0.79 3.64 0.048
> 140. LP ( 1) O 1 /662. RY*( 1) H
> 54 4.32 1.41 0.070
> 140. LP ( 1) O 1 /664. RY*( 3) H
> 54 0.98 3.05 0.049
> 140. LP ( 1) O 1 /667. RY*( 2) C
> 55 0.95 1.46 0.034
> 140. LP ( 1) O 1 /668. RY*( 3) C
> 55 1.49 1.49 0.043
> 140. LP ( 1) O 1 /670. RY*( 5) C
> 55 0.66 1.52 0.029
> 140. LP ( 1) O 1 /671. RY*( 6) C
> 55 1.94 1.65 0.051
> 140. LP ( 1) O 1 /682. RY*( 3) C
> 56 0.91 1.14 0.029
> 140. LP ( 1) O 1 /685. RY*( 6) C
> 56 1.22 1.87 0.043
> 140. LP ( 1) O 1 /687. RY*( 8) C
> 56 1.27 1.65 0.041
> 140. LP ( 1) O 1 /692. RY*( 13) C
> 56 2.52 2.73 0.075
> 140. LP ( 1) O 1 /710. RY*( 5) C
> 60 0.66 2.16 0.034
> 140. LP ( 1) O 1 /712. RY*( 7) C
> 60 3.38 1.68 0.068
> 140. LP ( 1) O 1 /715. RY*( 10) C
> 60 2.11 1.50 0.051
> 140. LP ( 1) O 1 /716. RY*( 11) C
> 60 1.40 1.26 0.038
> 140. LP ( 1) O 1 /729. RY*( 10) C
> 61 0.67 1.79 0.031
> 140. LP ( 1) O 1 /745. RY*( 4) H
> 64 3.51 3.63 0.102
> 140. LP ( 1) O 1 /764. RY*( 1) O
> 67 1.16 1.59 0.039
> 140. LP ( 1) O 1 /794. RY*( 1) C
> 70 0.81 1.56 0.032
> 140. LP ( 1) O 1 /795. RY*( 2) C
> 70 1.29 1.45 0.039
> 140. LP ( 1) O 1 /796. RY*( 3) C
> 70 0.93 1.59 0.035
> 140. LP ( 1) O 1 /797. RY*( 4) C
> 70 0.70 1.96 0.034
> 140. LP ( 1) O 1 /798. RY*( 5) C
> 70 48.83 0.73 0.170
> 140. LP ( 1) O 1 /800. RY*( 7) C
> 70 1.19 0.79 0.028
> 140. LP ( 1) O 1 /802. RY*( 9) C
> 70 81.06 1.04 0.262
> 140. LP ( 1) O 1 /803. RY*( 10) C
> 70 2.24 1.73 0.056
> 140. LP ( 1) O 1 /804. RY*( 11) C
> 70 31.61 1.26 0.180
> 140. LP ( 1) O 1 /805. RY*( 12) C
> 70 5.90 2.49 0.110
> 140. LP ( 1) O 1 /807. RY*( 14) C
> 70 3.33 2.41 0.081
> 140. LP ( 1) O 1 /808. RY*( 1) C
> 71 2.41 1.30 0.051
> 140. LP ( 1) O 1 /809. RY*( 2) C
> 71 1.60 1.49 0.044
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> 71 45.34 0.94 0.187
> 140. LP ( 1) O 1 /812. RY*( 5) C
> 71 26.12 1.64 0.187
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> 71 1.65 2.36 0.056
> 140. LP ( 1) O 1 /814. RY*( 7) C
> 71 1.82 1.99 0.054
> 140. LP ( 1) O 1 /818. RY*( 11) C
> 71 28.48 0.34 0.089
> 140. LP ( 1) O 1 /820. RY*( 13) C
> 71 10.64 3.61 0.177
> 140. LP ( 1) O 1 /821. RY*( 14) C
> 71 0.92 2.38 0.042
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> 74 1.50 1.41 0.042
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> 74 1.13 2.68 0.050
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> 75 1.50 2.38 0.054
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> 76 516.08 0.19 0.281
> 140. LP ( 1) O 1 /842. RY*( 5) C
> 76 13.46 1.43 0.125
> 140. LP ( 1) O 1 /843. RY*( 6) C
> 76 6.84 1.83 0.101
> 140. LP ( 1) O 1 /849. RY*( 12) C
> 76 65.16 0.64 0.185
> 140. LP ( 1) O 1 /853. RY*( 2) O
> 77 13.66 1.05 0.108
> 140. LP ( 1) O 1 /854. RY*( 3) O
> 77 7.92 1.58 0.101
> 140. LP ( 1) O 1 /855. RY*( 4) O
> 77 6.09 2.16 0.104
> 140. LP ( 1) O 1 /857. RY*( 6) O
> 77 1.84 2.25 0.058
> 140. LP ( 1) O 1 /858. RY*( 7) O
> 77 4.59 2.19 0.091
> 140. LP ( 1) O 1 /859. RY*( 8) O
> 77 1.72 1.98 0.053
> 140. LP ( 1) O 1 /860. RY*( 9) O
> 77 62.56 0.91 0.215
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> 77 2.10 2.14 0.061
> 140. LP ( 1) O 1 /863. RY*( 12) O
> 77 3.04 1.53 0.062
> 140. LP ( 1) O 1 /865. RY*( 2) O
> 78 51.13 0.23 0.097
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> 78 58.44 0.31 0.121
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> 79 5.73 0.60 0.053
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> 79 62.81 0.49 0.158
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> 3 3.64 1.15 0.058
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> 7 3.90 0.87 0.052
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> 6 1.33 1.19 0.036
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> 34 3.12 1.00 0.050
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> 8 1.59 1.13 0.038
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> 9 158.07 0.01 0.036
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> 11 1.15 0.62 0.024
> 140. LP ( 1) O 1 /905. BD*( 1) C 11 - C
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> 29 1.08 1.07 0.031
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> 15 0.60 1.08 0.023
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> 18 3.31 0.92 0.050
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> 31 1.35 1.14 0.035
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> 17 4.73 0.50 0.044
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> 17 0.61 0.67 0.020
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> 20 106.79 0.26 0.149
> 140. LP ( 1) O 1 /927. BD*( 1) C 21 - C
> 22 5.27 0.85 0.060
> 140. LP ( 1) O 1 /932. BD*( 1) C 23 - N
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> 33 8.17 1.18 0.088
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> 35 0.71 1.17 0.026
> 140. LP ( 1) O 1 /939. BD*( 1) C 38 - H
> 39 3.99 1.08 0.059
> 140. LP ( 1) O 1 /941. BD*( 1) C 38 - H
> 41 47.34 0.11 0.065
> 140. LP ( 1) O 1 /944. BD*( 1) C 42 - H
> 45 18.11 0.90 0.115
> 140. LP ( 1) O 1 /948. BD*( 1) C 50 - C
> 51 66.94 0.84 0.214
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> 51 22.76 0.16 0.054
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> 53 4.51 0.60 0.047
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> 56 1.65 1.29 0.042
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> 62 1.09 1.08 0.031
> 140. LP ( 1) O 1 /965. BD*( 2) C 66 - O
> 67 4.40 0.19 0.028
> 140. LP ( 1) O 1 /971. BD*( 1) C 71 - H
> 74 1.92 3.00 0.068
> 140. LP ( 1) O 1 /973. BD*( 1) C 71 - C
> 76 34.72 0.88 0.156
> 140. LP ( 1) O 1 /975. BD*( 2) C 76 - O
> 77 4.96 3.32 0.122
> 140. LP ( 1) O 1 /976. BD*( 1) C 76 - O
> 78 19.29 2.74 0.206
> 140. LP ( 1) O 1 /977. BD*( 1) O 78 - H
> 79 1.77 3.18 0.068
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> 1 17.88 0.74 0.107
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> 1 445.40 0.59 0.478
> 141. LP ( 2) O 1 /158. RY*( 3) O
> 1 25.82 2.10 0.217
> 141. LP ( 2) O 1 /159. RY*( 4) O
> 1 21.25 1.95 0.189
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> 1 1.22 3.21 0.058
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> 1 79.06 1.19 0.285
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> 1 47.53 2.08 0.293
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> 1 13.88 2.45 0.172
> 141. LP ( 2) O 1 /166. RY*( 11) O
> 1 5.44 1.37 0.080
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> 1 27.66 2.16 0.228
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> 1 1177.50 0.36 0.602
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> 1 70.79 1.80 0.332
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> 2 8.54 1.25 0.096
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> 2 0.91 1.49 0.034
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> 2 18.52 2.00 0.179
> 141. LP ( 2) O 1 /175. RY*( 6) C
> 2 2.57 2.17 0.070
> 141. LP ( 2) O 1 /176. RY*( 7) C
> 2 13.81 1.15 0.117
> 141. LP ( 2) O 1 /177. RY*( 8) C
> 2 65.92 1.95 0.334
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> 2 1.80 3.91 0.078
> 141. LP ( 2) O 1 /179. RY*( 10) C
> 2 196.00 0.80 0.368
> 141. LP ( 2) O 1 /181. RY*( 12) C
> 2 677.50 0.31 0.430
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> 2 12.16 2.67 0.168
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> 3 1.95 1.02 0.041
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> 3 156.27 0.60 0.285
> 141. LP ( 2) O 1 /186. RY*( 3) N
> 3 2.48 1.82 0.063
> 141. LP ( 2) O 1 /187. RY*( 4) N
> 3 2.53 1.61 0.059
> 141. LP ( 2) O 1 /188. RY*( 5) N
> 3 17.50 1.36 0.144
> 141. LP ( 2) O 1 /189. RY*( 6) N
> 3 10.88 1.17 0.105
> 141. LP ( 2) O 1 /190. RY*( 7) N
> 3 8.07 1.65 0.107
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> 3 6.72 1.40 0.090
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> 3 3.47 1.11 0.058
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> 3 4.01 2.10 0.085
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> 3 4.24 2.68 0.099
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> 3 0.61 4.03 0.046
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> 4 1.23 1.59 0.041
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> 4 0.76 1.88 0.035
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> 4 0.87 1.74 0.036
> 141. LP ( 2) O 1 /205. RY*( 8) C
> 4 0.62 1.85 0.032
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> 4 8.27 2.08 0.122
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> 4 2.04 2.22 0.063
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> 4 1.45 1.24 0.039
> 141. LP ( 2) O 1 /210. RY*( 13) C
> 4 48.06 1.13 0.217
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> 5 1.17 1.26 0.036
> 141. LP ( 2) O 1 /215. RY*( 4) C
> 5 8.01 1.72 0.109
> 141. LP ( 2) O 1 /217. RY*( 6) C
> 5 5.80 2.28 0.107
> 141. LP ( 2) O 1 /220. RY*( 9) C
> 5 463.07 0.50 0.447
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> 5 4.22 2.44 0.095
> 141. LP ( 2) O 1 /222. RY*( 11) C
> 5 5.33 2.12 0.099
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> 5 28.72 1.47 0.191
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> 6 0.51 1.41 0.025
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> 6 2.67 1.34 0.056
> 141. LP ( 2) O 1 /231. RY*( 7) C
> 6 1.68 1.42 0.046
> 141. LP ( 2) O 1 /232. RY*( 8) C
> 6 0.96 2.02 0.041
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> 6 4.48 2.55 0.100
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> 6 8.63 2.07 0.125
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> 6 20.68 2.75 0.222
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> 6 3.68 2.56 0.091
> 141. LP ( 2) O 1 /240. RY*( 2) C
> 7 0.78 1.27 0.029
> 141. LP ( 2) O 1 /241. RY*( 3) C
> 7 0.80 1.51 0.032
> 141. LP ( 2) O 1 /243. RY*( 5) C
> 7 1.29 2.27 0.050
> 141. LP ( 2) O 1 /244. RY*( 6) C
> 7 2.27 1.64 0.057
> 141. LP ( 2) O 1 /245. RY*( 7) C
> 7 4.93 3.02 0.114
> 141. LP ( 2) O 1 /247. RY*( 9) C
> 7 11.63 1.05 0.103
> 141. LP ( 2) O 1 /248. RY*( 10) C
> 7 222.04 0.62 0.346
> 141. LP ( 2) O 1 /255. RY*( 4) C
> 8 0.89 1.78 0.037
> 141. LP ( 2) O 1 /262. RY*( 11) C
> 8 2.82 1.84 0.067
> 141. LP ( 2) O 1 /263. RY*( 12) C
> 8 5.69 1.06 0.072
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> 9 128.62 0.13 0.118
> 141. LP ( 2) O 1 /267. RY*( 2) N
> 9 122.92 0.41 0.208
> 141. LP ( 2) O 1 /268. RY*( 3) N
> 9 0.78 1.53 0.032
> 141. LP ( 2) O 1 /269. RY*( 4) N
> 9 0.56 1.95 0.031
> 141. LP ( 2) O 1 /270. RY*( 5) N
> 9 2.15 1.41 0.051
> 141. LP ( 2) O 1 /271. RY*( 6) N
> 9 9.28 0.91 0.086
> 141. LP ( 2) O 1 /272. RY*( 7) N
> 9 0.69 1.58 0.031
> 141. LP ( 2) O 1 /276. RY*( 11) N
> 9 0.91 2.02 0.040
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> 10 3.61 1.60 0.071
> 141. LP ( 2) O 1 /291. RY*( 12) C
> 10 3.52 1.51 0.068
> 141. LP ( 2) O 1 /293. RY*( 14) C
> 10 49.09 1.74 0.272
> 141. LP ( 2) O 1 /303. RY*( 10) C
> 11 3.48 1.66 0.071
> 141. LP ( 2) O 1 /305. RY*( 12) C
> 11 1.42 2.25 0.053
> 141. LP ( 2) O 1 /306. RY*( 13) C
> 11 1.34 3.26 0.061
> 141. LP ( 2) O 1 /312. RY*( 5) C
> 12 0.88 1.01 0.028
> 141. LP ( 2) O 1 /322. RY*( 2) C
> 13 0.68 1.13 0.026
> 141. LP ( 2) O 1 /324. RY*( 4) C
> 13 0.67 0.91 0.023
> 141. LP ( 2) O 1 /325. RY*( 5) C
> 13 13.08 1.59 0.134
> 141. LP ( 2) O 1 /327. RY*( 7) C
> 13 1.25 1.29 0.037
> 141. LP ( 2) O 1 /328. RY*( 8) C
> 13 1.74 1.99 0.055
> 141. LP ( 2) O 1 /330. RY*( 10) C
> 13 919.17 0.06 0.217
> 141. LP ( 2) O 1 /332. RY*( 12) C
> 13 6.79 2.08 0.111
> 141. LP ( 2) O 1 /337. RY*( 3) C
> 14 1.00 1.21 0.032
> 141. LP ( 2) O 1 /339. RY*( 5) C
> 14 0.80 1.44 0.032
> 141. LP ( 2) O 1 /342. RY*( 8) C
> 14 0.80 1.29 0.030
> 141. LP ( 2) O 1 /343. RY*( 9) C
> 14 0.51 1.96 0.029
> 141. LP ( 2) O 1 /346. RY*( 12) C
> 14 43.50 1.17 0.210
> 141. LP ( 2) O 1 /348. RY*( 14) C
> 14 1.96 2.76 0.068
> 141. LP ( 2) O 1 /350. RY*( 2) N
> 15 0.76 2.00 0.036
> 141. LP ( 2) O 1 /352. RY*( 4) N
> 15 0.66 1.90 0.033
> 141. LP ( 2) O 1 /353. RY*( 5) N
> 15 6.02 1.27 0.081
> 141. LP ( 2) O 1 /354. RY*( 6) N
> 15 2.29 1.25 0.050
> 141. LP ( 2) O 1 /355. RY*( 7) N
> 15 5.36 1.33 0.079
> 141. LP ( 2) O 1 /356. RY*( 8) N
> 15 1.29 1.32 0.038
> 141. LP ( 2) O 1 /357. RY*( 9) N
> 15 2.37 2.29 0.069
> 141. LP ( 2) O 1 /359. RY*( 11) N
> 15 105.42 0.43 0.198
> 141. LP ( 2) O 1 /361. RY*( 13) N
> 15 1.67 2.30 0.058
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> 16 10.92 1.26 0.109
> 141. LP ( 2) O 1 /368. RY*( 6) C
> 16 13.88 1.10 0.115
> 141. LP ( 2) O 1 /369. RY*( 7) C
> 16 6.29 2.00 0.104
> 141. LP ( 2) O 1 /370. RY*( 8) C
> 16 4.01 2.00 0.083
> 141. LP ( 2) O 1 /371. RY*( 9) C
> 16 35.76 1.66 0.227
> 141. LP ( 2) O 1 /372. RY*( 10) C
> 16 1.96 1.66 0.053
> 141. LP ( 2) O 1 /373. RY*( 11) C
> 16 2.65 2.75 0.080
> 141. LP ( 2) O 1 /375. RY*( 13) C
> 16 20.84 1.31 0.154
> 141. LP ( 2) O 1 /382. RY*( 6) C
> 17 0.66 0.98 0.024
> 141. LP ( 2) O 1 /392. RY*( 3) C
> 18 0.55 1.26 0.024
> 141. LP ( 2) O 1 /393. RY*( 4) C
> 18 0.70 1.21 0.027
> 141. LP ( 2) O 1 /394. RY*( 5) C
> 18 0.58 1.77 0.030
> 141. LP ( 2) O 1 /397. RY*( 8) C
> 18 6.56 0.91 0.072
> 141. LP ( 2) O 1 /398. RY*( 9) C
> 18 6.73 1.75 0.101
> 141. LP ( 2) O 1 /399. RY*( 10) C
> 18 5.00 0.66 0.054
> 141. LP ( 2) O 1 /400. RY*( 11) C
> 18 0.73 2.18 0.037
> 141. LP ( 2) O 1 /401. RY*( 12) C
> 18 2.01 1.99 0.059
> 141. LP ( 2) O 1 /406. RY*( 3) C
> 19 0.97 1.43 0.035
> 141. LP ( 2) O 1 /409. RY*( 6) C
> 19 4.11 1.32 0.069
> 141. LP ( 2) O 1 /410. RY*( 7) C
> 19 0.52 1.95 0.030
> 141. LP ( 2) O 1 /414. RY*( 11) C
> 19 0.53 1.92 0.030
> 141. LP ( 2) O 1 /415. RY*( 12) C
> 19 2.90 1.22 0.055
> 141. LP ( 2) O 1 /423. RY*( 7) C
> 20 0.99 1.74 0.039
> 141. LP ( 2) O 1 /424. RY*( 8) C
> 20 1.93 2.10 0.059
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> 20 10.57 0.51 0.068
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> 20 1.09 2.45 0.048
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> 22 0.56 2.26 0.033
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> 22 0.63 2.82 0.039
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> 22 2.64 1.45 0.058
> 141. LP ( 2) O 1 /456. RY*( 13) C
> 22 1.01 1.78 0.039
> 141. LP ( 2) O 1 /461. RY*( 4) C
> 23 34.89 0.53 0.127
> 141. LP ( 2) O 1 /462. RY*( 5) C
> 23 3.66 0.98 0.056
> 141. LP ( 2) O 1 /463. RY*( 6) C
> 23 0.92 1.03 0.029
> 141. LP ( 2) O 1 /490. RY*( 1) H
> 26 10.00 1.18 0.101
> 141. LP ( 2) O 1 /492. RY*( 3) H
> 26 1.15 3.30 0.057
> 141. LP ( 2) O 1 /502. RY*( 1) H
> 29 7.54 1.12 0.085
> 141. LP ( 2) O 1 /503. RY*( 2) H
> 29 9.44 2.68 0.148
> 141. LP ( 2) O 1 /525. RY*( 4) C
> 34 0.88 1.39 0.032
> 141. LP ( 2) O 1 /526. RY*( 5) C
> 34 6.94 1.44 0.093
> 141. LP ( 2) O 1 /528. RY*( 7) C
> 34 5.94 1.34 0.083
> 141. LP ( 2) O 1 /529. RY*( 8) C
> 34 1.23 1.21 0.036
> 141. LP ( 2) O 1 /531. RY*( 10) C
> 34 0.69 1.55 0.031
> 141. LP ( 2) O 1 /532. RY*( 11) C
> 34 0.79 2.57 0.042
> 141. LP ( 2) O 1 /533. RY*( 12) C
> 34 4.85 2.05 0.093
> 141. LP ( 2) O 1 /537. RY*( 2) H
> 35 0.52 2.61 0.034
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> 38 0.97 1.36 0.034
> 141. LP ( 2) O 1 /575. RY*( 2) C
> 42 15.06 1.18 0.124
> 141. LP ( 2) O 1 /577. RY*( 4) C
> 42 1.60 1.19 0.041
> 141. LP ( 2) O 1 /578. RY*( 5) C
> 42 5.66 1.08 0.073
> 141. LP ( 2) O 1 /581. RY*( 8) C
> 42 2.80 1.12 0.052
> 141. LP ( 2) O 1 /587. RY*( 14) C
> 42 0.93 2.13 0.041
> 141. LP ( 2) O 1 /628. RY*( 3) C
> 50 3.09 1.11 0.054
> 141. LP ( 2) O 1 /630. RY*( 5) C
> 50 7.91 1.91 0.115
> 141. LP ( 2) O 1 /632. RY*( 7) C
> 50 62.86 0.70 0.195
> 141. LP ( 2) O 1 /633. RY*( 8) C
> 50 0.74 1.35 0.029
> 141. LP ( 2) O 1 /634. RY*( 9) C
> 50 1.23 1.22 0.036
> 141. LP ( 2) O 1 /637. RY*( 12) C
> 50 1.10 2.21 0.046
> 141. LP ( 2) O 1 /639. RY*( 14) C
> 50 128.38 0.57 0.251
> 141. LP ( 2) O 1 /640. RY*( 1) C
> 51 1.67 1.44 0.046
> 141. LP ( 2) O 1 /641. RY*( 2) C
> 51 2.25 0.64 0.035
> 141. LP ( 2) O 1 /642. RY*( 3) C
> 51 2.50 1.11 0.049
> 141. LP ( 2) O 1 /643. RY*( 4) C
> 51 0.51 1.18 0.023
> 141. LP ( 2) O 1 /646. RY*( 7) C
> 51 3.04 0.78 0.045
> 141. LP ( 2) O 1 /648. RY*( 9) C
> 51 4.06 0.88 0.056
> 141. LP ( 2) O 1 /649. RY*( 10) C
> 51 1.41 2.37 0.054
> 141. LP ( 2) O 1 /650. RY*( 11) C
> 51 0.63 2.58 0.038
> 141. LP ( 2) O 1 /653. RY*( 14) C
> 51 1.10 2.30 0.047
> 141. LP ( 2) O 1 /661. RY*( 4) H
> 53 0.71 3.33 0.045
> 141. LP ( 2) O 1 /662. RY*( 1) H
> 54 5.54 1.10 0.073
> 141. LP ( 2) O 1 /664. RY*( 3) H
> 54 0.53 2.74 0.035
> 141. LP ( 2) O 1 /667. RY*( 2) C
> 55 1.47 1.15 0.038
> 141. LP ( 2) O 1 /668. RY*( 3) C
> 55 2.78 1.17 0.053
> 141. LP ( 2) O 1 /670. RY*( 5) C
> 55 1.86 1.21 0.044
> 141. LP ( 2) O 1 /671. RY*( 6) C
> 55 4.37 1.34 0.071
> 141. LP ( 2) O 1 /673. RY*( 8) C
> 55 0.76 1.16 0.028
> 141. LP ( 2) O 1 /682. RY*( 3) C
> 56 1.21 0.82 0.029
> 141. LP ( 2) O 1 /685. RY*( 6) C
> 56 1.90 1.55 0.051
> 141. LP ( 2) O 1 /687. RY*( 8) C
> 56 1.20 1.33 0.037
> 141. LP ( 2) O 1 /692. RY*( 13) C
> 56 4.97 2.42 0.102
> 141. LP ( 2) O 1 /699. RY*( 2) H
> 58 0.64 2.55 0.038
> 141. LP ( 2) O 1 /710. RY*( 5) C
> 60 0.89 1.85 0.038
> 141. LP ( 2) O 1 /712. RY*( 7) C
> 60 4.59 1.36 0.074
> 141. LP ( 2) O 1 /713. RY*( 8) C
> 60 0.55 1.95 0.030
> 141. LP ( 2) O 1 /715. RY*( 10) C
> 60 1.57 1.18 0.040
> 141. LP ( 2) O 1 /716. RY*( 11) C
> 60 2.52 0.94 0.045
> 141. LP ( 2) O 1 /729. RY*( 10) C
> 61 0.97 1.48 0.035
> 141. LP ( 2) O 1 /745. RY*( 4) H
> 64 4.13 3.32 0.109
> 141. LP ( 2) O 1 /764. RY*( 1) O
> 67 2.03 1.27 0.047
> 141. LP ( 2) O 1 /794. RY*( 1) C
> 70 3.13 1.24 0.058
> 141. LP ( 2) O 1 /795. RY*( 2) C
> 70 3.15 1.13 0.056
> 141. LP ( 2) O 1 /796. RY*( 3) C
> 70 0.95 1.28 0.032
> 141. LP ( 2) O 1 /798. RY*( 5) C
> 70 136.02 0.41 0.220
> 141. LP ( 2) O 1 /799. RY*( 6) C
> 70 1.26 1.83 0.045
> 141. LP ( 2) O 1 /800. RY*( 7) C
> 70 5.73 0.47 0.048
> 141. LP ( 2) O 1 /802. RY*( 9) C
> 70 82.83 0.72 0.228
> 141. LP ( 2) O 1 /803. RY*( 10) C
> 70 1.49 1.41 0.043
> 141. LP ( 2) O 1 /804. RY*( 11) C
> 70 55.86 0.94 0.214
> 141. LP ( 2) O 1 /805. RY*( 12) C
> 70 7.48 2.18 0.119
> 141. LP ( 2) O 1 /807. RY*( 14) C
> 70 4.41 2.09 0.089
> 141. LP ( 2) O 1 /808. RY*( 1) C
> 71 2.16 0.99 0.043
> 141. LP ( 2) O 1 /810. RY*( 3) C
> 71 0.57 1.01 0.022
> 141. LP ( 2) O 1 /811. RY*( 4) C
> 71 41.82 0.63 0.151
> 141. LP ( 2) O 1 /812. RY*( 5) C
> 71 15.79 1.32 0.134
> 141. LP ( 2) O 1 /813. RY*( 6) C
> 71 2.80 2.04 0.070
> 141. LP ( 2) O 1 /814. RY*( 7) C
> 71 3.36 1.67 0.070
> 141. LP ( 2) O 1 /815. RY*( 8) C
> 71 2.53 1.11 0.049
> 141. LP ( 2) O 1 /818. RY*( 11) C
> 71 24.23 0.02 0.022
> 141. LP ( 2) O 1 /820. RY*( 13) C
> 71 19.66 3.29 0.237
> 141. LP ( 2) O 1 /821. RY*( 14) C
> 71 4.45 2.07 0.089
> 141. LP ( 2) O 1 /823. RY*( 2) H
> 72 2.50 2.27 0.070
> 141. LP ( 2) O 1 /824. RY*( 3) H
> 72 0.59 2.52 0.036
> 141. LP ( 2) O 1 /826. RY*( 1) H
> 73 1.16 1.07 0.033
> 141. LP ( 2) O 1 /829. RY*( 4) H
> 73 0.74 3.27 0.046
> 141. LP ( 2) O 1 /830. RY*( 1) H
> 74 2.62 1.10 0.050
> 141. LP ( 2) O 1 /831. RY*( 2) H
> 74 3.82 2.37 0.089
> 141. LP ( 2) O 1 /835. RY*( 2) H
> 75 6.50 2.06 0.108
> 141. LP ( 2) O 1 /840. RY*( 3) C
> 76 0.65 2.25 0.035
> 141. LP ( 2) O 1 /842. RY*( 5) C
> 76 0.99 1.11 0.031
> 141. LP ( 2) O 1 /843. RY*( 6) C
> 76 6.98 1.51 0.096
> 141. LP ( 2) O 1 /849. RY*( 12) C
> 76 77.12 0.33 0.148
> 141. LP ( 2) O 1 /853. RY*( 2) O
> 77 27.78 0.74 0.133
> 141. LP ( 2) O 1 /854. RY*( 3) O
> 77 13.46 1.27 0.122
> 141. LP ( 2) O 1 /855. RY*( 4) O
> 77 7.15 1.85 0.107
> 141. LP ( 2) O 1 /857. RY*( 6) O
> 77 0.79 1.94 0.037
> 141. LP ( 2) O 1 /858. RY*( 7) O
> 77 1.56 1.88 0.050
> 141. LP ( 2) O 1 /859. RY*( 8) O
> 77 1.94 1.66 0.053
> 141. LP ( 2) O 1 /860. RY*( 9) O
> 77 144.53 0.59 0.273
> 141. LP ( 2) O 1 /862. RY*( 11) O
> 77 5.71 1.83 0.095
> 141. LP ( 2) O 1 /880. RY*( 3) H
> 79 16.38 0.28 0.063
> 141. LP ( 2) O 1 /881. RY*( 4) H
> 79 40.79 0.17 0.078
> 141. LP ( 2) O 1 /884. BD*( 1) C 2 - N
> 3 17.31 0.84 0.110
> 141. LP ( 2) O 1 /885. BD*( 1) C 2 - C
> 6 10.03 0.78 0.081
> 141. LP ( 2) O 1 /888. BD*( 1) C 4 - C
> 5 13.99 0.66 0.089
> 141. LP ( 2) O 1 /889. BD*( 1) C 4 - C
> 7 12.15 0.55 0.076
> 141. LP ( 2) O 1 /891. BD*( 1) C 5 - C
> 6 4.89 0.88 0.061
> 141. LP ( 2) O 1 /893. BD*( 1) C 5 - C
> 34 7.81 0.68 0.068
> 141. LP ( 2) O 1 /895. BD*( 1) C 7 - C
> 8 4.77 0.82 0.058
> 141. LP ( 2) O 1 /899. BD*( 2) C 8 - C
> 12 0.91 0.39 0.018
> 141. LP ( 2) O 1 /901. BD*( 1) N 9 - H
> 28 2.84 0.66 0.040
> 141. LP ( 2) O 1 /902. BD*( 1) C 10 - C
> 11 22.30 0.31 0.077
> 141. LP ( 2) O 1 /904. BD*( 1) C 10 - C
> 13 1.51 0.73 0.031
> 141. LP ( 2) O 1 /905. BD*( 1) C 11 - C
> 12 3.75 0.79 0.050
> 141. LP ( 2) O 1 /906. BD*( 1) C 11 - C
> 60 0.52 0.75 0.018
> 141. LP ( 2) O 1 /907. BD*( 1) C 12 - C
> 46 0.60 0.77 0.020
> 141. LP ( 2) O 1 /909. BD*( 1) C 13 - H
> 29 2.50 0.75 0.040
> 141. LP ( 2) O 1 /911. BD*( 1) C 14 - N
> 15 2.78 0.76 0.043
> 141. LP ( 2) O 1 /912. BD*( 1) C 14 - C
> 18 13.71 0.61 0.084
> 141. LP ( 2) O 1 /915. BD*( 1) N 15 - H
> 31 2.26 0.82 0.040
> 141. LP ( 2) O 1 /916. BD*( 1) C 16 - C
> 17 65.41 0.18 0.101
> 141. LP ( 2) O 1 /919. BD*( 1) C 17 - C
> 18 1.92 0.81 0.036
> 141. LP ( 2) O 1 /923. BD*( 2) C 19 - C
> 20 0.62 0.40 0.014
> 141. LP ( 2) O 1 /927. BD*( 1) C 21 - C
> 22 1.78 0.54 0.029
> 141. LP ( 2) O 1 /932. BD*( 1) C 23 - N
> 24 398.75 0.07 0.155
> 141. LP ( 2) O 1 /935. BD*( 1) N 24 - H
> 33 8.48 0.86 0.078
> 141. LP ( 2) O 1 /936. BD*( 1) C 34 - H
> 35 0.56 0.85 0.020
> 141. LP ( 2) O 1 /939. BD*( 1) C 38 - H
> 39 2.51 0.77 0.041
> 141. LP ( 2) O 1 /944. BD*( 1) C 42 - H
> 45 34.31 0.58 0.131
> 141. LP ( 2) O 1 /948. BD*( 1) C 50 - C
> 51 118.34 0.52 0.231
> 141. LP ( 2) O 1 /951. BD*( 1) C 51 - H
> 53 29.77 0.28 0.085
> 141. LP ( 2) O 1 /952. BD*( 1) C 51 - H
> 54 1.28 0.84 0.030
> 141. LP ( 2) O 1 /953. BD*( 1) C 55 - C
> 56 2.96 0.97 0.050
> 141. LP ( 2) O 1 /955. BD*( 1) C 55 - H
> 57 8.61 0.27 0.045
> 141. LP ( 2) O 1 /959. BD*( 1) C 60 - H
> 62 1.49 0.77 0.031
> 141. LP ( 2) O 1 /962. BD*( 1) C 61 - H
> 65 1.34 0.73 0.029
> 141. LP ( 2) O 1 /971. BD*( 1) C 71 - H
> 74 4.08 2.68 0.097
> 141. LP ( 2) O 1 /973. BD*( 1) C 71 - C
> 76 117.93 0.56 0.236
> 141. LP ( 2) O 1 /975. BD*( 2) C 76 - O
> 77 1.81 3.00 0.068
> 141. LP ( 2) O 1 /976. BD*( 1) C 76 - O
> 78 15.69 2.42 0.178
> -----------------------
Oh, why you're doing geometry optimization with nbo (usually it's with
NBODel)? That's quite odd.
--
Yi(Yves) Wang
Department of Biochemistry
Structural Biology & Biophysics Program
Duke University
BS: University of Science and Technology of China
School of Life Sciences, National Laboratory for Physical Sciences
at Microscale
Tel: +1-919-236-3307 (Cell)
+1-919-684-0235 (Lab 1)
+1-919-660-1634 (Lab 2)
Office: A20 LSRC / 5301 FFSC
E-Mail: yves.wang:duke.edu
Mail: Box 90317, Chemistry Department
From owner-chemistry@ccl.net Mon Sep 28 15:01:01 2009
From: "San fabian Emilio sanfa _ ua.es" <owner-chemistry,server.ccl.net>
To: CCL
Subject: CCL:G: Mulliken analysis of PUHF wavefunctions
Message-Id: <-40369-090928125849-17233-iM9bJ+Tcx8fz3SgFPJj/4A,server.ccl.net>
X-Original-From: "San fabian Emilio" <sanfa:+:ua.es>
Date: Mon, 28 Sep 2009 12:58:45 -0400
Sent to CCL by: "San fabian Emilio" [sanfa|ua.es]
Does someone know like to obtain PUHF wavefunctions and their Mulliken population analysis?
The Gaussian gives the projected <S ** 2> value, but is it possible to obtain Mulliken's analysis for the projected solution?
From owner-chemistry@ccl.net Mon Sep 28 15:56:01 2009
From: "Sengen Sun sengensun]*[yahoo.com" <owner-chemistry:_:server.ccl.net>
To: CCL
Subject: CCL: Who is the best philosopher(s) of science now?
Message-Id: <-40370-090928155134-13448-cOBquQuQpXRLm9QpGhPTDQ:_:server.ccl.net>
X-Original-From: Sengen Sun <sengensun::yahoo.com>
Content-Transfer-Encoding: quoted-printable
Content-Type: text/plain; charset=iso-8859-1
Date: Mon, 28 Sep 2009 12:51:21 -0700 (PDT)
MIME-Version: 1.0
Sent to CCL by: Sengen Sun [sengensun : yahoo.com]
>
>=A0=20
> If bias is tolerated, as I am French and you are Canadian I
> will suggest Hubert Reeves...=20
>=A0 VL
>=20
>>
=A0=20
Reeves is indeed one of my favorite philosophers and greatest scientists. B=
ut I am critical. Some of his quotes in the following paragraph should be i=
nteresting to computational scientists:
.
http://science.ca/scientists/scientistprofile.php?pID=3D213&pg=3D2
.
"You always need to start with an observation," says Reeves. "Mathematics a=
lone can do nothing about knowing the real world. It cannot even tell you w=
hat is the number of dimensions you feel." First comes the observation, he =
says, then the theory. Ultimately, the theory allows us to do calculations =
that lead to more observations that confirm or improve the theory
.
"Mathematics alone can do nothing about knowing the real world?" This quote=
contradicts what I said in my ppt slides archived in CCL:
http://ccl.net/cca/documents/ConcertedCycloadditons_2/
.
I "Demonstrated solid examples that computational chemistry
is useful in the understanding of chemical phenomena that=20
cannot be understood otherwise." (Page 24 in my slides)=20
.
In 1998, after I played the puzzles of concerted cycloadditions for about 1=
7-18 years, I discovered by computations that in many cycloadditions, one o=
f the reactants force the other to change its polarity during collision, fo=
rming cycloadduct of "weird" regioselectivity. The "weird" regioselectivity=
had puzzled and stimulated 2-3 generations of the world-best chemists. My =
computational results have been rejected by many journals and remain unpubl=
ishable
.
Polanyi would say: "either it's no good or it's too new....=A0 You're going=
to be tested when you suggest anything new"
.
One of my paper referees said: "you cannot make such a groundless claim wit=
hout experimental evidence." My answer to the referee is: "Why has Hoffmann=
published many hypothetical molecules then?". I was then rejected without =
any further information: "I am sorry we cannot accept your paper. I hope yo=
u can understand"
.
I am actually very exhausted in this struggling. The suggestions I got befo=
re from this list were to consult Houk, Hoffmann, Bader, Polanyi... But I d=
eclined these choices as I want to be myself
.
I am seeking any open suggestions about a scientific experiment that can be=
possibly used to prove the polarity reversal of a molecule caused by molec=
ular collisions
.
Thanks to every one for attention.
Sengen
=0A=0A=0A
From owner-chemistry@ccl.net Mon Sep 28 16:31:00 2009
From: "Mahmoud A. A. Ibrahim m.ibrahim1982:-:yahoo.com" <owner-chemistry##server.ccl.net>
To: CCL
Subject: CCL:G: error: Missing atomic parameters + ONIOM
Message-Id: <-40371-090928161818-26744-/2fWIdriysETdkT48QFDMw##server.ccl.net>
X-Original-From: "Mahmoud A. A. Ibrahim" <m.ibrahim1982 . yahoo.com>
Content-Type: multipart/alternative; boundary="0-1700921953-1254165783=:59352"
Date: Mon, 28 Sep 2009 12:23:03 -0700 (PDT)
MIME-Version: 1.0
Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim1982%yahoo.com]
--0-1700921953-1254165783=:59352
Content-Type: text/plain; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable
Dear Mord
These errors are returned to missing parameters for Mg2+ ion. You should su=
pport all bond length, angle and torsion angle parameters for Mg2+ ion, usi=
ng "softfirst" keyword in your route section. For more information on this =
keyword, you should have a look on Gaussian website under "molecular mechan=
ics methods" section.=20
http://www.gaussian.com/g_tech/g_ur/k_mm.htm
How to get these missing parameters, you have to consulate literatures. If =
you have a force filed fitting program, in cooperation with QM software, yo=
u can generate them. But, it is a hard work.
To check which parameters are exactly missing, use parmchk program (shipped=
with AMBER).
NOTE: Not only Mg2+ ion parameters are missing, but also there are a number=
of parameters related to other atoms are missing. As simple solution for t=
hese other missing parameters, you can take them from GAFF force filed or l=
iterature.
Sincerely;
M. Ibrahim
Mahmoud A. A. Ibrahim
Current Address
School of Chemistry, University of Manchester,=20
Oxford Road, Manchester, M13 9PL, United Kingdom.
=20
Home Address
Chemistry Department, Faculty of Science,=20
Minia University,=20
Minia 61519,Egypt.
Contact Information
Email: m.ibrahim.##.compchem.net
Email: m.ibrahim1982.##.yahoo.com
Website: www.compchem.net
Fax No.: +20862342601
--- On Mon, 9/28/09, Morad El-Hendawy m80elhendawy-.-yahoo.com <owner-chemi=
stry.##.ccl.net> wrote:
> From: Morad El-Hendawy m80elhendawy-.-yahoo.com <owner-chemistry.##.ccl.net>
Subject: CCL:G: error: Missing atomic parameters + ONIOM
To: "Ibrahim, Mahmoud A. A. " <m.ibrahim1982.##.yahoo.com>
Date: Monday, September 28, 2009, 2:41 PM
Sent to CCL by: "Morad=A0 El-Hendawy" [m80elhendawy,+,yahoo.com]
Dear CCLers
I am working on the active center of an enzyme including Mg+2 cation by doi=
ng calculation using ONIOM implemented in Gaussian 03. I faced this error: =
"Missing atomic parameters for atom=A0=A0=A0360 IAtTyp=3D=A0 =A0 20000000".=
This atom is Mg. I did not found atom type for this atom in AMBER95 force =
field but in AMBER94 its atom type is "MG". I added MG as atom type but I f=
ound a new error:
Bondstretch undefined between atoms=A0 116=A0 117
Bondstretch undefined between atoms=A0 116=A0 118
Bondstretch undefined between atoms=A0 118=A0 120
Bondstretch undefined between atoms=A0 120=A0 122
Bondstretch undefined between atoms=A0 139=A0 141
Bondstretch undefined between atoms=A0 141=A0 142
Bondstretch undefined between atoms=A0 141=A0 145
Bondstretch undefined between atoms=A0 157=A0 158
Bondstretch undefined between atoms=A0 157=A0 159
Bondstretch undefined between atoms=A0 159=A0 161
Bondstretch undefined between atoms=A0 161=A0 163
Bondstretch undefined between atoms=A0 174=A0 175
Bondstretch undefined between atoms=A0 174=A0 176
Bondstretch undefined between atoms=A0 176=A0 178
Bondstretch undefined between atoms=A0 178=A0 180
Bondstretch undefined between atoms=A0 358=A0 360
Angle bend undefined between atoms=A0 111=A0 113=A0 117
Angle bend undefined between atoms=A0 113=A0 117=A0 116
Angle bend undefined between atoms=A0 116=A0 117=A0 122
Angle bend undefined between atoms=A0 116=A0 118=A0 119
Angle bend undefined between atoms=A0 116=A0 118=A0 120
Angle bend undefined between atoms=A0 117=A0 122=A0 120
Angle bend undefined between atoms=A0 117=A0 116=A0 118
Angle bend undefined between atoms=A0 118=A0 120=A0 121
Angle bend undefined between atoms=A0 118=A0 120=A0 122
Angle bend undefined between atoms=A0 119=A0 118=A0 120
Angle bend undefined between atoms=A0 120=A0 122=A0 123
Angle bend undefined between atoms=A0 121=A0 120=A0 122
Angle bend undefined between atoms=A0 136=A0 139=A0 141
Angle bend undefined between atoms=A0 139=A0 141=A0 142
Angle bend undefined between atoms=A0 139=A0 141=A0 145
Angle bend undefined between atoms=A0 140=A0 139=A0 141
Angle bend undefined between atoms=A0 141=A0 142=A0 143
Angle bend undefined between atoms=A0 141=A0 142=A0 144
Angle bend undefined between atoms=A0 141=A0 145=A0 146
Angle bend undefined between atoms=A0 141=A0 145=A0 147
Angle bend undefined between atoms=A0 142=A0 141=A0 145
Angle bend undefined between atoms=A0 152=A0 154=A0 158
Angle bend undefined between atoms=A0 154=A0 158=A0 157
Angle bend undefined between atoms=A0 157=A0 158=A0 163
Angle bend undefined between atoms=A0 157=A0 159=A0 160
Angle bend undefined between atoms=A0 157=A0 159=A0 161
Angle bend undefined between atoms=A0 158=A0 163=A0 161
Angle bend undefined between atoms=A0 158=A0 157=A0 159
Angle bend undefined between atoms=A0 159=A0 161=A0 162
Angle bend undefined between atoms=A0 159=A0 161=A0 163
Angle bend undefined between atoms=A0 160=A0 159=A0 161
Angle bend undefined between atoms=A0 161=A0 163=A0 164
Angle bend undefined between atoms=A0 162=A0 161=A0 163
Angle bend undefined between atoms=A0 169=A0 171=A0 175
Angle bend undefined between atoms=A0 171=A0 175=A0 174
Angle bend undefined between atoms=A0 174=A0 175=A0 180
Angle bend undefined between atoms=A0 174=A0 176=A0 177
Angle bend undefined between atoms=A0 174=A0 176=A0 178
Angle bend undefined between atoms=A0 175=A0 180=A0 178
Angle bend undefined between atoms=A0 175=A0 174=A0 176
Angle bend undefined between atoms=A0 176=A0 178=A0 179
Angle bend undefined between atoms=A0 176=A0 178=A0 180
Angle bend undefined between atoms=A0 177=A0 176=A0 178
Angle bend undefined between atoms=A0 178=A0 180=A0 181
Angle bend undefined between atoms=A0 179=A0 178=A0 180
Angle bend undefined between atoms=A0 336=A0 337=A0 338
Angle bend undefined between atoms=A0 337=A0 338=A0 347
Angle bend undefined between atoms=A0 337=A0 336=A0 345
Angle bend undefined between atoms=A0 345=A0 358=A0 360
MM function not complete
Error termination via Lnk1e in C:\G03W\l101.exe at Mon Sep 28 14:35:57 200=
9.
Job cpu time:=A0 0 days=A0 0 hours=A0 0 minutes=A0 3.0 seconds.
File lengths (MBytes):=A0 RWF=3D=A0 =A0 =A0 7 Int=3D=A0 =A0 =A0 0 D2E=3D=
=A0 =A0 =A0 0 Chk=3D=A0 =A0 =A0 1 Scr=3D=A0 =A0 =A0 1
I would wonder if anyone of CCLers solve this problem.
Best regards
Morad El-Hendawy
Ireland
-=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20
=A0 =A0 =A0Job: http://www.ccl.net/jobs=20=A0 =A0 =A0=0A=0A=0A
--0-1700921953-1254165783=:59352
Content-Type: text/html; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable
<table cellspacing=3D"0" cellpadding=3D"0" border=3D"0" ><tr><td valign=3D"=
top" style=3D"font: inherit;">Dear Mord<br>These errors are returned to mis=
sing parameters for Mg2+ ion. You should support all bond length, angle and=
torsion angle parameters for Mg2+ ion, using "softfirst" keyword in your r=
oute section. For more information on this keyword, you should have a look =
on Gaussian website under "molecular mechanics methods" section. <br>http:/=
/www.gaussian.com/g_tech/g_ur/k_mm.htm<br>How to get these missing paramete=
rs, you have to consulate literatures. If you have a force filed fitting pr=
ogram, in <span>cooperation</span> with QM software, you can generate them.=
But, it is a hard work.<br>To check which parameters are exactly missing, =
use parmchk program (shipped with AMBER).<br>NOTE: Not only Mg2+ ion parame=
ters are missing, but also there are a number of parameters related to othe=
r atoms are missing. As simple solution for these other missing parameters,
you can take them from GAFF force filed or literature.<br>Sincerely;<br>M.=
Ibrahim<br><br><div style=3D"text-align: center;"><span style=3D"font-weig=
ht: bold; font-style: italic;">Mahmoud A. A. Ibrahim</span><br><span style=
=3D"font-weight: bold;"></span><span style=3D"font-weight: bold;"></span></=
div><div style=3D"text-align: center;"><span style=3D"font-weight: bold;">C=
urrent Address<br></span></div><div style=3D"margin-left: 40px; text-align:=
center;">School of Chemistry, University of Manchester, <br>Oxford Road, M=
anchester, M13 9PL, United Kingdom.<br></div> <br><div style=3D"text-align:=
center;"><span style=3D"font-weight: bold;"> Home Address</s=
pan><br></div><div style=3D"margin-left: 40px;"><div style=3D"text-align: c=
enter;"> Chemistry Department, Faculty of Science, <br> <sp=
an>Minia</span> University, <br> Minia 61519,Egypt.<span style=
=3D"font-weight: bold;"><br><br>Contact Information</span><br>Email:
m.ibrahim.##.compchem.net<br>Email: m.ibrahim1982.##.yahoo.com<br>Website: www.c=
ompchem.net<br> Fax No.: +20862342601<br></div></div><br><br>--- =
On <b>Mon, 9/28/09, Morad El-Hendawy m80elhendawy-.-yahoo.com <i><owner-=
chemistry.##.ccl.net></i></b> wrote:<br><blockquote style=3D"border-left: 2=
px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: =
Morad El-Hendawy m80elhendawy-.-yahoo.com <owner-chemistry.##.ccl.net><b=
r>Subject: CCL:G: error: Missing atomic parameters + ONIOM<br>To: "Ibrahim,=
Mahmoud A. A. " <m.ibrahim1982.##.yahoo.com><br>Date: Monday, S=
eptember 28, 2009, 2:41 PM<br><br><div class=3D"plainMail"><br>Sent to CCL =
by: "Morad El-Hendawy" [m80elhendawy,+,yahoo.com]<br>Dear CCLers<br>I=
am working on the active center of an enzyme including Mg+2 cation by doin=
g calculation using ONIOM implemented in Gaussian 03. I faced this error: "=
Missing atomic parameters for atom 360 IAtTyp=3D
20000000". This atom is Mg. I did not found atom type for this atom=
in AMBER95 force field but in AMBER94 its atom type is "MG". I added MG as=
atom type but I found a new error:<br><br> Bondstretch undefined between a=
toms 116 117<br> Bondstretch undefined between atoms 116&=
nbsp; 118<br> Bondstretch undefined between atoms 118 120<br> B=
ondstretch undefined between atoms 120 122<br> Bondstretch unde=
fined between atoms 139 141<br> Bondstretch undefined between a=
toms 141 142<br> Bondstretch undefined between atoms 141&=
nbsp; 145<br> Bondstretch undefined between atoms 157 158<br> B=
ondstretch undefined between atoms 157 159<br> Bondstretch unde=
fined between atoms 159 161<br> Bondstretch undefined between a=
toms 161 163<br> Bondstretch undefined between atoms 174&=
nbsp; 175<br> Bondstretch undefined between atoms 174
176<br> Bondstretch undefined between atoms 176 178<br> Bondst=
retch undefined between atoms 178 180<br> Bondstretch undefined=
between atoms 358 360<br> Angle bend undefined between atoms&n=
bsp; 111 113 117<br> Angle bend undefined between atoms 1=
13 117 116<br> Angle bend undefined between atoms 116&nbs=
p; 117 122<br> Angle bend undefined between atoms 116 118=
119<br> Angle bend undefined between atoms 116 118 =
120<br> Angle bend undefined between atoms 117 122 120<b=
r> Angle bend undefined between atoms 117 116 118<br> Ang=
le bend undefined between atoms 118 120 121<br> Angle ben=
d undefined between atoms 118 120 122<br> Angle bend unde=
fined between atoms 119 118 120<br> Angle bend undefined =
between atoms 120 122 123<br> Angle bend undefined
between atoms 121 120 122<br> Angle bend undefined betwe=
en atoms 136 139 141<br> Angle bend undefined between ato=
ms 139 141 142<br> Angle bend undefined between atoms&nbs=
p; 139 141 145<br> Angle bend undefined between atoms 140=
139 141<br> Angle bend undefined between atoms 141 =
142 143<br> Angle bend undefined between atoms 141 142&n=
bsp; 144<br> Angle bend undefined between atoms 141 145 1=
46<br> Angle bend undefined between atoms 141 145 147<br>=
Angle bend undefined between atoms 142 141 145<br> Angle=
bend undefined between atoms 152 154 158<br> Angle bend =
undefined between atoms 154 158 157<br> Angle bend undefi=
ned between atoms 157 158 163<br> Angle bend undefined be=
tween atoms 157 159 160<br> Angle bend undefined
between atoms 157 159 161<br> Angle bend undefined betwe=
en atoms 158 163 161<br> Angle bend undefined between ato=
ms 158 157 159<br> Angle bend undefined between atoms&nbs=
p; 159 161 162<br> Angle bend undefined between atoms 159=
161 163<br> Angle bend undefined between atoms 160 =
159 161<br> Angle bend undefined between atoms 161 163&n=
bsp; 164<br> Angle bend undefined between atoms 162 161 1=
63<br> Angle bend undefined between atoms 169 171 175<br>=
Angle bend undefined between atoms 171 175 174<br> Angle=
bend undefined between atoms 174 175 180<br> Angle bend =
undefined between atoms 174 176 177<br> Angle bend undefi=
ned between atoms 174 176 178<br> Angle bend undefined be=
tween atoms 175 180 178<br> Angle bend undefined
between atoms 175 174 176<br> Angle bend undefined betwe=
en atoms 176 178 179<br> Angle bend undefined between ato=
ms 176 178 180<br> Angle bend undefined between atoms&nbs=
p; 177 176 178<br> Angle bend undefined between atoms 178=
180 181<br> Angle bend undefined between atoms 179 =
178 180<br> Angle bend undefined between atoms 336 337&n=
bsp; 338<br> Angle bend undefined between atoms 337 338 3=
47<br> Angle bend undefined between atoms 337 336 345<br>=
Angle bend undefined between atoms 345 358 360<br> MM fu=
nction not complete<br> Error termination via Lnk1e in C:\G03W\l101.exe at =
Mon Sep 28 14:35:57 2009.<br> Job cpu time: 0 days 0 hours =
; 0 minutes 3.0 seconds.<br> File lengths (MBytes): RWF=3D =
; 7 Int=3D 0 D2E=3D
0 Chk=3D 1 Scr=3D 1<br><br>I would=
wonder if anyone of CCLers solve this problem.<br>Best regards<br>Morad El=
-Hendawy<br>Ireland<br><br><br><br>-=3D This is automatically added to each=
message by the mailing script =3D-<br>To recover the email address of the =
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check:<br> <a href=3D"http://www.ccl.net/spammers.txt"
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http://www.ccl.net/chemistry/aboutccl/instructions/</a><br><br><br></div></=
blockquote></td></tr></table><br>=0A=0A
--0-1700921953-1254165783=:59352--
From owner-chemistry@ccl.net Mon Sep 28 18:43:00 2009
From: "Joy Ku joyku{:}stanford.edu" <owner-chemistry ~~ server.ccl.net>
To: CCL
Subject: CCL: New Version of OpenMM Zephyr for GUI-Based MD Simulations Available
Message-Id: <-40372-090928165919-25344-K0H6fmH09svLzZmAjboa7w ~~ server.ccl.net>
X-Original-From: "Joy Ku" <joyku^_^stanford.edu>
Date: Mon, 28 Sep 2009 16:59:15 -0400
Sent to CCL by: "Joy Ku" [joyku%a%stanford.edu]
With version 0.9.2, OpenMM Zephyr makes it even easier to run molecular dynamics simulations. OpenMM Zephyr is a freely available molecular simulation application with an easy-to-use graphical user interface and GPU-acceleration capabilities on both NVIDIA and ATI GPUs. Built on GROMACS, this latest version of OpenMM Zephyr has automated many of the steps for converting PDB molecule files into the AMBER96 format required. OpenMM Zephyr runs on Windows, Mac OSX, and Linux (32-bit, and with this release, also 64-bit). It can be freely downloaded from http://simtk.org/home/zephyr.