Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.2797116.cx1/Gau-22814.inp -scrdir=/tmp/pbs.2797116.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 22815. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian Development Version, Revision H.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 28-Jul-2009 ****************************************** %chk=/work/alasoro/pyp/wiki_test_3phy_8 %mem=800mb %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------ #p amber=hardfirst geom=connectivity ------------------------------------ 1/30=1,38=1,56=2,57=2,64=103/1; 2/12=2,17=6,18=5,40=1/2; 3/5=30,11=9,16=1,25=1,30=1,41=10300000,43=2/1; 4/20=11,24=3/2; 99/5=1,9=1/99; Leave Link 1 at Tue Jul 28 10:11:37 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) --------- wiki test --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N-N3-0.159200 22.53936 -2.55555 12.12649 C-CT-0.022100 21.34836 -2.49055 11.23349 C-C-0.612300 20.19836 -3.28255 11.85849 O-O--0.571300 20.40836 -4.18755 12.64249 C-CT-0.086500 21.70036 -3.08955 9.87049 C-CT-0.033400 21.58536 -2.01055 8.79149 S-S--0.277400 19.86636 -1.89255 8.23649 C-CT--0.034100 20.13836 -0.68755 6.91449 H-H-0.198400 22.76336 -3.55055 12.33349 H-H-0.198400 23.35136 -2.10755 11.65549 H-H-0.198400 22.33636 -2.05455 13.01449 H-HP-0.111600 21.04836 -1.46055 11.10849 H-HC-0.012500 22.71136 -3.46955 9.89449 H-HC-0.012500 21.01736 -3.89555 9.64449 H-H1-0.029200 21.89836 -1.05955 9.19849 H-H1-0.029200 22.21736 -2.26955 7.95549 H-H1-0.059700 20.92536 -1.04055 6.26349 H-H1-0.059700 19.22536 -0.56355 6.34849 H-H1-0.059700 20.42636 0.25845 7.34249 N-N--0.516300 18.98336 -2.95055 11.51849 C-CT-0.039700 17.82236 -3.68655 12.09449 C-C-0.536600 17.08536 -4.43055 10.97849 O-O--0.581900 17.51936 -4.45555 9.84349 C-CT-0.056000 16.86936 -2.69355 12.76449 C-CT-0.013600 16.33236 -1.71055 11.72049 C-C-0.805400 16.82536 -0.29855 12.04449 O-O2--0.818800 16.43536 0.22145 13.07649 O-O2--0.818800 17.58436 0.23845 11.25449 H-H-0.293600 18.83436 -2.21755 10.88549 H-H1-0.110500 18.17536 -4.39655 12.82749 H-HC--0.017300 16.04536 -3.23155 13.21049 H-HC--0.017300 17.39936 -2.14755 13.53049 H-HC--0.042500 16.68436 -1.99955 10.74149 H-HC--0.042500 15.25336 -1.72455 11.73549 N-N- 15.97236 -5.03655 11.29149 C-CT- 15.20836 -5.77655 10.24849 C-C- 14.81736 -4.81255 9.12649 O-O- 15.22736 -3.66855 9.10749 C-CT- 13.94636 -6.37755 10.87449 C-CC- 13.94536 -7.86955 10.67449 N-NA- 14.38736 -8.74755 11.65249 C-CV- 13.55636 -8.65355 9.61649 C-CR- 14.25636 -9.99555 11.16649 N-NB- 13.75436 -9.99555 9.92849 H-H- 15.63936 -5.00355 12.21149 H-H1- 15.82336 -6.56855 9.84549 H-HC- 13.92936 -6.15655 11.93149 H-HC- 13.07336 -5.95155 10.40349 H-H- 14.73136 -8.50455 12.53749 H-H4- 13.15736 -8.28455 8.68349 H-H5- 14.52336 -10.89055 11.71049 N-N--0.415700 14.02636 -5.26155 8.19049 C-CT--0.087500 13.61236 -4.37155 7.07549 C-C-0.597300 12.94336 -3.12155 7.64649 O-O--0.567900 12.17336 -3.18455 8.58249 C-CT-0.298500 12.62936 -5.11255 6.16549 C-CT--0.319200 12.28636 -4.23655 4.95949 C-CT--0.319200 13.27036 -6.41555 5.68049 H-H-0.271900 13.70636 -6.18155 8.22049 H-H1-0.096900 14.48336 -4.08255 6.50349 H-HC--0.029700 11.72836 -5.33555 6.71649 H-HC-0.079100 12.94536 -3.38255 4.93549 H-HC-0.079100 12.40836 -4.81055 4.05249 H-HC-0.079100 11.26336 -3.90055 5.03649 H-HC-0.079100 14.31336 -6.24255 5.45849 H-HC-0.079100 13.18636 -7.16755 6.45049 H-HC-0.079100 12.76536 -6.75555 4.78849 N-N--0.415700 13.24336 -1.98855 7.08949 C-CT-0.033700 12.64236 -0.71555 7.58549 C-C-0.597300 11.29136 -0.48655 6.91249 O-O--0.567900 11.14036 -0.72155 5.72849 C-CT--0.182500 13.56636 0.44545 7.22149 H-H-0.271900 13.87336 -1.97255 6.34249 H-H1-0.082300 12.51636 -0.75955 8.65649 H-HC-0.060300 14.08236 0.21645 6.30049 H-HC-0.060300 12.97836 1.34345 7.08949 H-HC-0.060300 14.28436 0.59745 8.01049 N-N--0.415700 10.30936 -0.00455 7.63349 C-CT--0.002400 9.00036 0.25045 6.97649 C-C-0.597300 9.22436 1.28745 5.88349 O-O--0.567900 9.10036 0.99845 4.70949 C-CT--0.034300 7.96436 0.77745 7.96749 C-CA-0.011800 6.57136 0.36745 7.51049 C-CA--0.125600 6.33136 -0.04355 6.17849 C-CA--0.125600 5.51636 0.39345 8.42549 C-CA--0.170400 5.04936 -0.42055 5.78449 C-CA--0.170400 4.23336 0.01345 8.02049 C-CA--0.107200 4.00536 -0.39255 6.70049 H-H-0.271900 10.44136 0.20245 8.58249 H-H1-0.097800 8.63736 -0.66555 6.53549 H-HC-0.029500 8.15936 0.36345 8.94549 H-HC-0.029500 8.02436 1.85445 8.01249 H-HA-0.133000 7.14136 -0.06955 5.46149 H-HA-0.133000 5.69236 0.70645 9.44349 H-HA-0.143000 4.86536 -0.73955 4.76949 H-HA-0.143000 3.41636 0.03145 8.72749 H-HA-0.129700 3.01836 -0.68955 6.39349 N-N--0.415700 9.60936 2.48745 6.25149 C-CT--0.025200 9.90236 3.51945 5.21149 C-C-0.597300 10.91036 2.90445 4.23749 O-O--0.567900 10.94836 3.22045 3.06649 H-H-0.271900 9.74336 2.69245 7.19949 H-H1-0.069800 8.99236 3.78245 4.68949 H-H1-0.069800 10.33236 4.39545 5.67149 N-N--0.415700 11.69536 1.98345 4.73749 C-CT--0.024900 12.68536 1.26245 3.89849 C-C-0.597300 13.43136 2.19645 2.95749 O-O--0.567900 13.37036 3.40245 3.05949 C-CT-0.211700 11.95236 0.20745 3.07449 O-OH--0.654600 12.52236 -1.06755 3.33549 H-H-0.271900 11.61036 1.73945 5.68049 H-H1-0.084300 13.39836 0.76745 4.53849 H-H1-0.035200 10.90636 0.19345 3.34649 H-H1-0.035200 12.04036 0.44345 2.02049 H-HO-0.427500 13.13236 -1.27055 2.62249 N-N--0.516300 14.14036 1.60045 2.04349 C-CT-0.039700 14.93936 2.35145 1.03849 C-C-0.536600 14.05636 3.33745 0.27349 O-O--0.581900 13.59736 3.01745 -0.80351 C-CT-0.056000 15.49436 1.32545 0.05349 C-CT-0.013600 16.89536 1.74445 -0.39351 C-C-0.805400 17.51936 0.62845 -1.23351 O-O2--0.818800 17.25636 -0.52555 -0.93751 O-O2--0.818800 18.24836 0.94645 -2.15851 H-H-0.293600 14.14936 0.62145 2.01949 H-H1-0.110500 15.75136 2.87145 1.51949 H-HC--0.017300 15.53636 0.35745 0.53749 H-HC--0.017300 14.84136 1.26045 -0.80651 H-HC--0.042500 16.82936 2.64745 -0.98251 H-HC--0.042500 17.51136 1.92545 0.47449 N-N--0.516300 13.83236 4.53245 0.81149 C-CT-0.038100 12.97536 5.57545 0.12149 C-C-0.536600 12.02636 4.91245 -0.87651 O-O--0.581900 12.24936 4.93845 -2.07151 C-CT--0.030300 13.87936 6.56345 -0.61551 C-C-0.799400 14.83536 7.21745 0.38349 O-O2--0.801400 15.67336 6.51145 0.92049 O-O2--0.801400 14.71236 8.41245 0.59549 H-H-0.293600 14.24036 4.75045 1.67349 H-H1-0.088000 12.39636 6.10645 0.86249 H-HC--0.012200 14.44736 6.03745 -1.36951 H-HC--0.012200 13.27436 7.32445 -1.08451 N-N--0.415700 10.99836 4.27545 -0.39451 C-CT--0.059700 10.08436 3.56945 -1.30951 C-C-0.597300 9.57836 4.51145 -2.38651 O-O--0.567900 9.86236 4.32945 -3.54151 C-CT-0.130300 8.87336 3.01445 -0.58351 C-CT--0.043000 9.13036 2.69445 0.89349 C-CT--0.320400 8.44336 1.74545 -1.29451 C-CT--0.066000 10.23836 1.66145 1.01949 H-H-0.271900 10.84736 4.24045 0.56049 H-H1-0.086900 10.59736 2.75545 -1.77751 H-HC-0.018700 8.10736 3.73445 -0.65751 H-HC-0.023600 9.40236 3.59145 1.42249 H-HC-0.023600 8.22636 2.29045 1.32649 H-HC-0.088200 8.63736 1.85045 -2.35151 H-HC-0.088200 9.00836 0.91345 -0.91151 H-HC-0.088200 7.39236 1.58145 -1.13151 H-HC-0.018600 10.29536 1.07945 0.11249 H-HC-0.018600 11.17936 2.16045 1.18949 H-HC-0.018600 10.01536 1.01245 1.85049 N-N--0.516300 8.78836 5.48445 -2.00651 C-CT-0.039700 8.18436 6.43245 -2.99551 C-C-0.536600 9.12836 6.73445 -4.16951 O-O--0.581900 8.73036 6.68345 -5.31651 C-CT-0.056000 7.81736 7.74245 -2.29251 C-CT-0.013600 9.05036 8.31045 -1.58551 C-C-0.805400 8.63636 9.48945 -0.70251 O-O2--0.818800 7.49636 9.50945 -0.26851 O-O2--0.818800 9.46836 10.35245 -0.47251 H-H-0.293600 8.55536 5.56945 -1.05851 H-H1-0.110500 7.28436 5.97645 -3.37951 H-HC--0.017300 7.46236 8.45445 -3.02451 H-HC--0.017300 7.04136 7.55645 -1.56551 H-HC--0.042500 9.50036 7.54245 -0.97351 H-HC--0.042500 9.76336 8.64945 -2.32151 N-N--0.415700 10.36736 7.04345 -3.90451 C-CT-0.014300 11.30536 7.33845 -5.02751 C-C-0.597300 11.47336 6.07945 -5.88451 O-O--0.567900 11.38836 6.12145 -7.09551 C-CT--0.204100 12.66736 7.75645 -4.46651 C-C-0.713000 13.13136 9.03945 -5.15951 O-O--0.593100 12.32636 9.87645 -5.51751 N-N--0.919100 14.40636 9.22945 -5.36751 H-H-0.271900 10.67936 7.07945 -2.97651 H-H1-0.104800 10.90336 8.13745 -5.63351 H-HC-0.079700 12.58236 7.92945 -3.40251 H-HC-0.079700 13.38636 6.97245 -4.64751 H-H-0.419600 15.05636 8.55445 -5.08151 H-H-0.419600 14.71336 10.04845 -5.81051 N-N--0.415700 11.71336 4.96345 -5.25651 C-CT--0.038900 11.89236 3.68745 -6.00851 C-C-0.597300 10.55836 3.24245 -6.62251 O-O--0.567900 10.51836 2.36145 -7.45551 C-CT-0.365400 12.38636 2.60745 -5.03051 O-OH--0.676100 13.74136 2.86145 -4.69451 C-CT--0.243800 12.27336 1.21445 -5.66351 H-H-0.271900 11.77836 4.96245 -4.28051 H-H1-0.100700 12.62336 3.82745 -6.79051 H-H1-0.004300 11.78436 2.63645 -4.13351 H-HO-0.410200 14.01936 2.19445 -4.06051 H-HC-0.064200 12.25936 1.30745 -6.73951 H-HC-0.064200 13.11636 0.61545 -5.36551 H-HC-0.064200 11.35836 0.74245 -5.33251 N-N--0.415700 9.47036 3.82245 -6.21651 C-CT--0.051800 8.16336 3.39845 -6.77551 C-C-0.597300 7.78036 4.32045 -7.93451 O-O--0.567900 6.93336 3.99545 -8.74251 C-CT--0.110200 7.10536 3.44745 -5.67151 C-CT-0.353100 7.56436 2.61645 -4.47951 C-CT--0.412100 6.75136 3.02145 -3.25751 C-CT--0.412100 7.33636 1.13445 -4.75551 H-H-0.271900 9.50936 4.52745 -5.54551 H-H1-0.092200 8.25036 2.38645 -7.14451 H-HC-0.045700 6.96236 4.46745 -5.35151 H-HC-0.045700 6.17636 3.04745 -6.03951 H-HC--0.036100 8.61136 2.79345 -4.29651 H-HC-0.100000 5.87436 3.56145 -3.57351 H-HC-0.100000 6.45636 2.13545 -2.71851 H-HC-0.100000 7.35136 3.64745 -2.61751 H-HC-0.100000 7.23836 0.97645 -5.81751 H-HC-0.100000 8.17636 0.56745 -4.38151 H-HC-0.100000 6.43536 0.81545 -4.25551 N-N--0.415700 8.41436 5.45845 -8.04051 C-CT-0.033700 8.10036 6.37945 -9.16451 C-C-0.597300 8.97436 6.00145 -10.36151 O-O--0.567900 8.61736 6.21745 -11.50251 C-CT--0.182500 8.39736 7.82045 -8.74751 H-H-0.271900 9.10636 5.69945 -7.39151 H-H1-0.082300 7.05836 6.28445 -9.43151 H-HC-0.060300 7.90836 8.03145 -7.80851 H-HC-0.060300 9.46336 7.95045 -8.63451 H-HC-0.060300 8.03036 8.49745 -9.50451 N-N--0.347900 10.12036 5.42745 -10.10351 C-CT--0.240000 11.02336 5.02045 -11.21551 C-C-0.734100 11.34236 3.52445 -11.10351 O-O--0.589400 12.04936 2.97345 -11.92451 C-CT--0.009400 12.32336 5.82345 -11.13751 C-CT-0.018700 12.89836 5.99745 -12.54451 C-CT--0.047900 14.09136 6.95545 -12.49451 C-CT--0.014300 13.65936 8.33545 -12.99551 N-N3--0.385400 13.79436 9.32845 -11.89251 H-H-0.274700 10.38436 5.25845 -9.17551 H-H1-0.142600 10.53836 5.21345 -12.16051 H-HC-0.036200 12.12236 6.79245 -10.70551 H-HC-0.036200 13.03536 5.29445 -10.52151 H-HC-0.010300 13.22136 5.03845 -12.92251 H-HC-0.010300 12.13936 6.40545 -13.19551 H-HC-0.062100 14.44636 7.03445 -11.47751 H-HC-0.062100 14.88236 6.57745 -13.12451 H-HP-0.113500 14.28636 8.63045 -13.82351 H-HP-0.113500 12.63036 8.29545 -13.31951 H-H-0.340000 14.59936 9.06745 -11.28751 H-H-0.340000 13.95336 10.27345 -12.29451 H-H-0.340000 12.92236 9.33845 -11.32551 N-N--0.415700 10.83136 2.85545 -10.10051 C-CT--0.023700 11.11636 1.40045 -9.96051 C-C-0.597300 12.61536 1.18845 -9.73251 O-O--0.567900 13.42636 2.03945 -10.04051 C-CT-0.034200 10.68236 0.68145 -11.23551 C-CT-0.001800 9.61836 -0.36055 -10.89251 S-S--0.273700 7.99436 0.43445 -10.84851 C-CT--0.053600 8.13336 1.08845 -9.17051 H-H-0.271900 10.26136 3.30545 -9.44451 H-H1-0.088000 10.56636 1.00345 -9.12151 H-HC-0.024100 10.27136 1.40045 -11.92951 H-HC-0.024100 11.53336 0.19345 -11.68151 H-H1-0.044000 9.62036 -1.13755 -11.63851 H-H1-0.044000 9.83436 -0.78755 -9.92451 H-H1-0.068400 8.54336 0.32645 -8.52251 H-H1-0.068400 8.78836 1.94445 -9.17051 H-H1-0.068400 7.15636 1.38245 -8.81551 N-N--0.516300 12.98936 0.06045 -9.19051 C-CT-0.038100 14.43336 -0.20855 -8.93751 C-C-0.536600 14.87836 -1.40755 -9.77951 O-O--0.581900 14.30536 -1.69455 -10.81151 C-CT--0.030300 14.63036 -0.51355 -7.45151 C-C-0.799400 15.72536 0.39245 -6.88351 O-O2--0.801400 15.79836 1.53545 -7.30351 O-O2--0.801400 16.47136 -0.07255 -6.03851 H-H-0.293600 12.31936 -0.61155 -8.94751 H-H1-0.088000 15.01536 0.65945 -9.20851 H-HC--0.012200 13.70536 -0.33455 -6.92551 H-HC--0.012200 14.91736 -1.54555 -7.32751 N-N--0.516300 15.89736 -2.11355 -9.35251 C-CT-0.038100 16.37436 -3.29455 -10.13751 C-C-0.536600 15.18636 -4.18955 -10.48851 O-O--0.581900 14.61036 -4.08055 -11.55251 C-CT--0.030300 17.39336 -4.08655 -9.31551 C-C-0.799400 18.77936 -3.94955 -9.94951 O-O2--0.801400 19.22136 -2.82555 -10.12451 O-O2--0.801400 19.37436 -4.97055 -10.25251 H-H-0.293600 16.35036 -1.86555 -8.52151 H-H1-0.088000 16.83236 -2.94955 -11.04351 H-HC--0.012200 17.41736 -3.70355 -8.30551 H-HC--0.012200 17.10936 -5.12855 -9.29951 N-N--0.415700 14.79136 -5.05155 -9.59551 C-CT--0.025200 13.61536 -5.92055 -9.87651 C-C-0.597300 12.36936 -5.18755 -9.38751 O-O--0.567900 11.54336 -5.73955 -8.69151 H-H-0.271900 15.25136 -5.11055 -8.73251 H-H1-0.069800 13.54136 -6.10655 -10.93851 H-H1-0.069800 13.71236 -6.85555 -9.34451 N-N--0.415700 12.24036 -3.93255 -9.73451 C-CT--0.003100 11.07036 -3.14355 -9.27951 C-C-0.597300 11.00136 -3.21855 -7.75251 O-O--0.567900 9.94636 -3.09955 -7.16251 C-CT--0.003600 9.78236 -3.70855 -9.88951 C-CT--0.064500 10.05036 -4.31155 -11.27851 C-C-0.695100 10.65536 -3.25255 -12.20651 O-O--0.608600 11.50136 -2.47955 -11.80351 N-N--0.940700 10.25736 -3.18855 -13.44751 H-H-0.271900 12.91636 -3.50655 -10.28551 H-H1-0.085000 11.19336 -2.11555 -9.58251 H-HC-0.017100 9.39136 -4.47555 -9.24051 H-HC-0.017100 9.05936 -2.91455 -9.98151 H-HC-0.035200 10.73636 -5.14055 -11.18351 H-HC-0.035200 9.12036 -4.66355 -11.69951 H-H-0.425100 9.57936 -3.81355 -13.77751 H-H-0.425100 10.63936 -2.51655 -14.04951 N-N--0.415700 12.13436 -3.42555 -7.11351 C-CT--0.051800 12.16936 -3.53155 -5.61451 C-C-0.597300 10.99936 -4.39455 -5.12151 O-O--0.567900 10.32636 -4.06255 -4.16651 C-CT--0.110200 12.07636 -2.13455 -4.98251 C-CT-0.353100 13.31136 -1.85955 -4.10751 C-CT--0.412100 13.07636 -0.59255 -3.28151 C-CT--0.412100 13.56236 -3.03255 -3.15251 H-H-0.271900 12.97336 -3.51955 -7.62751 H-H1-0.092200 13.09736 -3.99655 -5.31751 H-HC-0.045700 12.02136 -1.39155 -5.76551 H-HC-0.045700 11.18836 -2.07455 -4.37151 H-HC--0.036100 14.17536 -1.71755 -4.74151 H-HC-0.100000 12.06936 -0.23855 -3.44651 H-HC-0.100000 13.21236 -0.81355 -2.23251 H-HC-0.100000 13.77936 0.16945 -3.58251 H-HC-0.100000 12.70136 -3.68355 -3.14551 H-HC-0.100000 14.42936 -3.58555 -3.48251 H-HC-0.100000 13.73536 -2.65455 -2.15651 N-N--0.516300 10.75336 -5.49555 -5.77451 C-CT-0.038100 9.62836 -6.37955 -5.35951 C-C-0.536600 10.10936 -7.38455 -4.30351 O-O--0.581900 9.37236 -8.25855 -3.89251 C-CT--0.030300 9.11836 -7.14255 -6.58351 C-C-0.799400 8.12736 -6.27055 -7.35551 O-O2--0.801400 7.60536 -5.33955 -6.76751 O-O2--0.801400 7.90836 -6.54955 -8.52251 H-H-0.293600 11.30636 -5.73955 -6.54351 H-H1-0.088000 8.82636 -5.77955 -4.95151 H-HC--0.012200 9.95236 -7.39255 -7.22451 H-HC--0.012200 8.62536 -8.04755 -6.26451 N-N--0.415700 11.33836 -7.27755 -3.86651 C-CT--0.025200 11.85036 -8.23855 -2.84851 C-C-0.597300 11.81836 -7.59955 -1.45851 O-O--0.567900 12.59736 -7.94555 -0.59251 H-H-0.271900 11.92436 -6.57355 -4.20851 H-H1-0.069800 11.23136 -9.12555 -2.85051 H-H1-0.069800 12.86636 -8.50955 -3.09151 N-N--0.415700 10.92636 -6.67555 -1.22851 C-CT--0.051800 10.85636 -6.03555 0.10449 C-C-0.597300 10.00736 -6.90155 1.02749 O-O--0.567900 9.60036 -7.99555 0.68849 C-CT--0.110200 10.19836 -4.65455 -0.01451 C-CT-0.353100 10.93636 -3.80155 -1.04851 C-CT--0.412100 9.94236 -2.86455 -1.74251 C-CT--0.412100 12.00836 -2.96655 -0.34551 H-H-0.271900 10.30136 -6.40655 -1.92451 H-H1-0.092200 11.84936 -5.93055 0.51549 H-HC-0.045700 9.16936 -4.77455 -0.31851 H-HC-0.045700 10.23236 -4.15855 0.94549 H-HC--0.036100 11.40036 -4.44455 -1.78351 H-HC-0.100000 9.47036 -2.23055 -1.00451 H-HC-0.100000 10.46736 -2.24955 -2.46051 H-HC-0.100000 9.18936 -3.44755 -2.25051 H-HC-0.100000 11.81836 -2.96055 0.71749 H-HC-0.100000 12.98136 -3.39355 -0.53551 H-HC-0.100000 11.97836 -1.95355 -0.72151 N-N--0.415700 9.72336 -6.39155 2.17949 C-CT-0.033700 8.87336 -7.13155 3.15549 C-C-0.597300 7.54236 -6.38755 3.31249 O-O--0.567900 6.62736 -6.85055 3.97249 C-CT--0.182500 9.58336 -7.20155 4.50849 H-H-0.271900 10.05336 -5.49955 2.39449 H-H1-0.082300 8.68836 -8.13055 2.78949 H-HC-0.060300 10.60336 -7.52855 4.36349 H-HC-0.060300 9.58036 -6.22355 4.96849 H-HC-0.060300 9.06836 -7.90155 5.14849 N-N--0.415700 7.42536 -5.23455 2.70349 C-CT--0.002400 6.16536 -4.45655 2.80249 C-C-0.597300 5.65136 -4.17855 1.39249 O-O--0.567900 6.29236 -3.50355 0.61249 C-CT--0.034300 6.43436 -3.11855 3.49949 C-CA-0.011800 7.68036 -2.50155 2.89749 C-CA--0.125600 8.94836 -2.90855 3.33149 C-CA--0.125600 7.56636 -1.55055 1.87949 C-CA--0.170400 10.10236 -2.36255 2.74849 C-CA--0.170400 8.71836 -1.00755 1.29049 C-CA--0.107200 9.98836 -1.41255 1.72349 H-H-0.271900 8.16636 -4.87955 2.17349 H-H1-0.097800 5.43836 -5.02155 3.35749 H-HC-0.029500 5.58736 -2.45955 3.34949 H-HC-0.029500 6.57836 -3.28155 4.55449 H-HA-0.133000 9.03636 -3.63755 4.12249 H-HA-0.133000 6.58836 -1.23655 1.54649 H-HA-0.143000 11.07736 -2.67955 3.08649 H-HA-0.143000 8.62436 -0.27455 0.50649 H-HA-0.129700 10.88636 -0.99055 1.26549 N-N--0.415700 4.50036 -4.67855 1.05349 C-CT--0.025200 3.96236 -4.41655 -0.30751 C-C-0.597300 3.87036 -2.90855 -0.51251 O-O--0.567900 3.50936 -2.18455 0.38749 H-H-0.271900 3.98936 -5.21555 1.69049 H-H1-0.069800 4.61536 -4.84755 -1.04651 H-H1-0.069800 2.97936 -4.84455 -0.39751 N-N--0.415700 4.18036 -2.42055 -1.67751 C-CT-0.033700 4.07936 -0.95255 -1.89251 C-C-0.597300 3.03136 -0.70455 -2.96751 O-O--0.567900 3.18536 -1.10755 -4.10251 C-CT--0.182500 5.43236 -0.37155 -2.31951 H-H-0.271900 4.46236 -3.01255 -2.40851 H-H1-0.082300 3.76236 -0.48455 -0.97351 H-HC-0.060300 5.89336 -1.01555 -3.05151 H-HC-0.060300 5.28036 0.60845 -2.74551 H-HC-0.060300 6.07736 -0.28755 -1.45651 N-N--0.415700 1.94936 -0.07155 -2.61351 C-CT--0.059700 0.88236 0.17045 -3.61651 C-C-0.597300 0.67836 1.67645 -3.80751 O-O--0.567900 0.87536 2.45745 -2.90351 C-CT-0.130300 -0.42264 -0.49655 -3.13951 C-CT--0.043000 -1.05664 0.30845 -1.99951 C-CT--0.320400 -0.11164 -1.90455 -2.62951 C-CT--0.066000 -1.97764 1.38045 -2.58351 H-H-0.271900 1.83136 0.22545 -1.68651 H-H1-0.086900 1.17936 -0.26655 -4.55651 H-HC-0.018700 -1.11564 -0.55955 -3.96751 H-HC-0.023600 -1.63064 -0.35355 -1.36651 H-HC-0.023600 -0.28164 0.77845 -1.41751 H-HC-0.088200 0.62836 -1.84555 -1.84651 H-HC-0.088200 -1.01164 -2.35155 -2.23751 H-HC-0.088200 0.26836 -2.50655 -3.44051 H-HC-0.018600 -1.77464 1.49245 -3.63851 H-HC-0.018600 -3.00764 1.08345 -2.44551 H-HC-0.018600 -1.80364 2.31945 -2.08051 N-N--0.415700 0.27536 2.08045 -4.97651 C-CT--0.003100 0.04336 3.52545 -5.23151 C-C-0.597300 -1.43264 3.71845 -5.56551 O-O--0.567900 -2.16864 2.76345 -5.72151 C-CT--0.003600 0.90336 3.98645 -6.41051 C-CT--0.064500 2.02436 4.89545 -5.90351 C-C-0.695100 2.92236 5.29945 -7.07551 O-O--0.608600 2.72936 6.33945 -7.67351 N-N--0.940700 3.90336 4.51545 -7.43151 H-H-0.271900 0.11436 1.43145 -5.68851 H-H1-0.085000 0.29536 4.09645 -4.34951 H-HC-0.017100 1.33136 3.12445 -6.90251 H-HC-0.017100 0.29036 4.53245 -7.10951 H-HC-0.035200 1.59636 5.77945 -5.45651 H-HC-0.035200 2.61336 4.36745 -5.16751 H-H-0.425100 4.06036 3.67645 -6.94951 H-H-0.425100 4.48436 4.76545 -8.18051 N-N--0.415700 -1.87764 4.93545 -5.67751 C-CT--0.051800 -3.30964 5.16645 -6.00051 C-C-0.597300 -3.45364 6.50645 -6.72251 O-O--0.567900 -2.70264 7.43145 -6.48151 C-CT--0.110200 -4.12364 5.21445 -4.70451 C-CT-0.353100 -4.37564 3.79145 -4.20051 C-CT--0.412100 -5.15664 3.83745 -2.88651 C-CT--0.412100 -5.18264 3.01445 -5.24351 H-H-0.271900 -1.27264 5.69445 -5.55151 H-H1-0.092200 -3.66964 4.35845 -6.62851 H-HC-0.045700 -3.57464 5.77245 -3.95851 H-HC-0.045700 -5.06964 5.70345 -4.89151 H-HC--0.036100 -3.42964 3.29845 -4.03451 H-HC-0.100000 -5.88864 4.62945 -2.93051 H-HC-0.100000 -5.65764 2.89245 -2.73151 H-HC-0.100000 -4.47564 4.02145 -2.06951 H-HC-0.100000 -5.38764 3.65345 -6.08851 H-HC-0.100000 -4.61564 2.15645 -5.56951 H-HC-0.100000 -6.11364 2.68645 -4.80651 N-N--0.516300 -4.41964 6.63045 -7.58951 C-CT-0.038100 -4.60964 7.92645 -8.30151 C-C-0.536600 -5.99264 8.48545 -7.97751 O-O--0.581900 -6.97264 7.77245 -8.03251 C-CT--0.030300 -4.50064 7.72745 -9.81151 C-C-0.799400 -3.12964 8.19645 -10.30851 O-O2--0.801400 -2.48164 8.94645 -9.59651 O-O2--0.801400 -2.75264 7.80145 -11.39951 H-H-0.293600 -5.02464 5.87945 -7.76251 H-H1-0.088000 -3.85764 8.62645 -7.97051 H-HC--0.012200 -4.63264 6.68445 -10.04351 H-HC--0.012200 -5.27264 8.30545 -10.29851 N-N--0.415700 -6.03064 9.76245 -7.64751 C-CT--0.025200 -7.29064 10.52045 -7.28651 C-C-0.597300 -8.56764 9.71245 -7.51451 O-O--0.567900 -9.34964 9.99645 -8.40051 H-H-0.271900 -5.18864 10.24645 -7.63451 H-H1-0.069800 -7.24164 10.79345 -6.24151 H-H1-0.069800 -7.33464 11.42245 -7.87851 N-N--0.516300 -8.77164 8.71345 -6.70651 C-CT-0.038100 -9.98464 7.84545 -6.82351 C-C-0.536600 -9.71764 6.53545 -6.08651 O-O--0.581900 -10.62664 5.84045 -5.67751 C-CT--0.030300 -10.28264 7.53145 -8.29551 C-C-0.799400 -11.56064 8.25345 -8.72451 O-O2--0.801400 -12.48864 8.29345 -7.93351 O-O2--0.801400 -11.58964 8.75445 -9.83651 H-H-0.293600 -8.10864 8.52845 -6.01051 H-H1-0.088000 -10.83364 8.34545 -6.37951 H-HC--0.012200 -9.45664 7.86345 -8.90851 H-HC--0.012200 -10.41564 6.46645 -8.41651 N-N--0.415700 -8.46964 6.18245 -5.93451 C-CT--0.025200 -8.12964 4.91445 -5.25251 C-C-0.597300 -7.79864 3.86945 -6.31651 O-O--0.567900 -7.88464 2.68145 -6.08151 H-H-0.271900 -7.75364 6.74345 -6.28951 H-H1-0.069800 -7.27364 5.06745 -4.61051 H-H1-0.069800 -8.96864 4.58045 -4.66751 N-N--0.415700 -7.41264 4.30745 -7.48951 C-CT-0.014300 -7.06964 3.32945 -8.56251 C-C-0.597300 -5.60664 2.92245 -8.40751 O-O--0.567900 -4.72164 3.75145 -8.39051 C-CT--0.204100 -7.27664 3.95645 -9.94151 C-C-0.713000 -8.56364 4.78445 -9.95151 O-O--0.593100 -8.54964 5.95345 -9.62151 N-N--0.919100 -9.68264 4.22245 -10.31651 H-H-0.271900 -7.34364 5.27645 -7.65951 H-H1-0.104800 -7.69764 2.45445 -8.46351 H-HC-0.079700 -6.43464 4.59145 -10.17351 H-HC-0.079700 -7.34964 3.17245 -10.68151 H-H-0.419600 -9.69364 3.27945 -10.58251 H-H-0.419600 -10.51164 4.74445 -10.32751 N-N--0.415700 -5.34964 1.65545 -8.27651 C-CT--0.059700 -3.94364 1.19445 -8.09151 C-C-0.597300 -3.05264 1.68145 -9.24151 O-O--0.567900 -3.39164 1.58045 -10.40351 C-CT-0.130300 -3.92164 -0.36255 -7.98551 C-CT--0.043000 -3.28764 -0.77255 -6.65251 C-CT--0.320400 -3.12064 -1.01755 -9.12651 C-CT--0.066000 -4.22864 -1.72055 -5.90751 H-H-0.271900 -6.08264 1.00545 -8.28251 H-H1-0.086900 -3.56464 1.61845 -7.16851 H-HC-0.018700 -4.93364 -0.73255 -8.02551 H-HC-0.023600 -2.34864 -1.27355 -6.84251 H-HC-0.023600 -3.10964 0.10345 -6.04951 H-HC-0.088200 -3.40464 -0.57155 -10.06651 H-HC-0.088200 -2.06464 -0.86255 -8.95951 H-HC-0.088200 -3.32864 -2.07655 -9.15051 H-HC-0.018600 -5.25164 -1.41855 -6.07551 H-HC-0.018600 -4.08564 -2.72855 -6.27051 H-HC-0.018600 -4.01164 -1.68455 -4.84951 N-N--0.415700 -1.89164 2.15545 -8.90451 C-CT--0.051800 -0.91964 2.59745 -9.93951 C-C-0.597300 0.20736 1.55945 -9.96851 O-O--0.567900 0.81736 1.30145 -10.98751 C-CT--0.110200 -0.33864 3.96945 -9.57551 C-CT-0.353100 -1.40664 4.83245 -8.89751 C-CT--0.412100 -0.80164 6.18245 -8.52351 C-CT--0.412100 -2.57664 5.04745 -9.85951 H-H-0.271900 -1.64164 2.18745 -7.95751 H-H1-0.092200 -1.40364 2.64245 -10.90451 H-HC-0.045700 0.49536 3.83645 -8.90251 H-HC-0.045700 0.00036 4.46245 -10.47351 H-HC--0.036100 -1.75964 4.33645 -8.00451 H-HC-0.100000 0.27036 6.13845 -8.64151 H-HC-0.100000 -1.20464 6.94945 -9.16851 H-HC-0.100000 -1.04264 6.41045 -7.49651 H-HC-0.100000 -2.76264 4.13645 -10.40851 H-HC-0.100000 -3.45864 5.31645 -9.29751 H-HC-0.100000 -2.33264 5.84045 -10.54951 N-N--0.415700 0.46936 0.96045 -8.83451 C-CT--0.003100 1.53336 -0.07555 -8.72351 C-C-0.597300 1.23136 -0.89955 -7.45151 O-O--0.567900 0.48736 -0.46455 -6.60051 C-CT--0.003600 2.90136 0.64245 -8.65451 C-CT--0.064500 3.95436 -0.20455 -7.92751 C-C-0.695100 3.91436 0.06445 -6.41551 O-O--0.608600 4.82036 -0.32455 -5.70551 N-N--0.940700 2.91136 0.71745 -5.87951 H-H-0.271900 -0.04864 1.19745 -8.03751 H-H1-0.085000 1.50036 -0.72055 -9.58951 H-HC-0.017100 3.24436 0.83445 -9.66051 H-HC-0.017100 2.78536 1.58445 -8.14051 H-HC-0.035200 3.76536 -1.24855 -8.11251 H-HC-0.035200 4.93336 0.04845 -8.30551 H-H-0.425100 2.17636 1.04445 -6.43251 H-H-0.425100 2.89636 0.87345 -4.91551 N-N- 1.76436 -2.08555 -7.31951 C-CT- 1.45636 -2.90555 -6.10251 C-C- 2.72436 -3.62955 -5.62251 O-O- 3.00036 -3.69555 -4.43751 C-CT- 0.37836 -3.93555 -6.46551 C-CA- -0.52364 -4.21455 -5.27951 C-CA- -1.50464 -3.28555 -4.90951 C-CA- -0.39664 -5.41455 -4.56451 C-CA- -2.35564 -3.55555 -3.82851 C-CA- -1.24664 -5.67855 -3.48151 C-C- -2.22164 -4.75255 -3.11551 O-OH- -3.05564 -5.02655 -2.05251 H-H- 2.34436 -2.44455 -8.01751 H-H1- 1.08836 -2.26155 -5.31651 H-HC- -0.21764 -3.55255 -7.28051 H-HC- 0.85136 -4.85055 -6.77451 H-HA- -1.60364 -2.36055 -5.45551 H-HA- 0.35836 -6.13255 -4.84551 H-HA- -3.11164 -2.84055 -3.54151 H-HA- -1.14964 -6.60055 -2.92351 H-HO- -3.10064 -5.98355 -1.95151 N-N--0.415700 3.48536 -4.17255 -6.54551 C-CT-0.014300 4.74836 -4.91055 -6.20251 C-C-0.597300 4.41536 -6.38855 -5.91751 O-O--0.567900 3.26436 -6.77655 -5.88151 C-CT--0.204100 5.49536 -4.21455 -5.03251 C-C-0.713000 5.30636 -4.93955 -3.69251 O-O--0.593100 4.26036 -5.49555 -3.42051 N-N--0.919100 6.29236 -4.94455 -2.83851 H-H-0.271900 3.21936 -4.09555 -7.48551 H-H1-0.104800 5.38736 -4.88355 -7.07651 H-HC-0.079700 6.54936 -4.18255 -5.26151 H-HC-0.079700 5.12936 -3.20355 -4.93851 H-H-0.419600 7.13236 -4.49055 -3.05851 H-H-0.419600 6.19336 -5.39655 -1.97951 N-N--0.415700 5.41336 -7.22255 -5.76551 C-CT-0.033700 5.14636 -8.67755 -5.54451 C-C-0.597300 5.16436 -9.06255 -4.05851 O-O--0.567900 4.71736 -10.13055 -3.70151 C-CT--0.182500 6.20936 -9.49255 -6.28051 H-H-0.271900 6.33536 -6.89855 -5.83451 H-H1-0.082300 4.17836 -8.92155 -5.95451 H-HC-0.060300 6.83336 -8.82855 -6.86051 H-HC-0.060300 6.81836 -10.02255 -5.56251 H-HC-0.060300 5.72936 -10.20155 -6.93851 N-N--0.415700 5.68436 -8.24055 -3.18851 C-CT-0.033700 5.71836 -8.63755 -1.74451 C-C-0.597300 4.30036 -8.90455 -1.23851 O-O--0.567900 3.95036 -10.02255 -0.92051 C-CT--0.182500 6.36136 -7.53055 -0.90951 H-H-0.271900 6.06136 -7.38355 -3.47851 H-H1-0.082300 6.29536 -9.54255 -1.64451 H-HC-0.060300 7.17236 -7.08455 -1.46551 H-HC-0.060300 5.62336 -6.77655 -0.68051 H-HC-0.060300 6.74436 -7.95055 0.00949 N-N- 3.48336 -7.89455 -1.15251 C-CT- 2.08936 -8.10855 -0.66651 C-C- 1.35636 -9.01355 -1.64551 O-O- 0.67236 -9.94055 -1.26751 C-CT- 1.35836 -6.77155 -0.58451 C-CT- 1.44936 -6.03755 -1.92551 C-C- 0.98036 -4.59255 -1.75051 O-O2- 1.76836 -3.70155 -2.02151 O-OH- -0.30364 -4.38855 -1.29151 H-H- 3.78536 -6.99855 -1.40351 H-H1- 2.11236 -8.57355 0.30549 H-HC- 0.32136 -6.94355 -0.34151 H-HC- 1.80836 -6.17355 0.17849 H-HC- 2.46936 -6.04155 -2.27551 H-HC- 0.82336 -6.53355 -2.64751 H-HO- -0.64964 -5.23255 -0.99151 N-N--0.415700 1.50536 -8.74355 -2.90351 C-CT--0.025200 0.83536 -9.57555 -3.94251 C-C-0.597300 1.33136 -11.02455 -3.85051 O-O--0.567900 0.75536 -11.91555 -4.43251 H-H-0.271900 2.06936 -7.98755 -3.16851 H-H1-0.069800 -0.24764 -9.54955 -3.79051 H-H1-0.069800 1.07336 -9.18055 -4.91751 N-N--0.516300 2.40136 -11.27555 -3.13751 C-CT-0.038100 2.90336 -12.67855 -3.02851 C-C-0.536600 2.18836 -13.37055 -1.86151 O-O--0.581900 1.93536 -14.55855 -1.89051 C-CT--0.030300 4.41736 -12.66955 -2.77851 C-C-0.799400 4.91236 -14.09555 -2.52051 O-O2--0.801400 4.53336 -14.97855 -3.27351 O-O2--0.801400 5.66236 -14.27955 -1.57651 H-H-0.293600 2.87136 -10.54955 -2.67751 H-H1-0.088000 2.69136 -13.20855 -3.94551 H-HC--0.012200 4.92136 -12.27055 -3.64551 H-HC--0.012200 4.63736 -12.05455 -1.91951 N-N--0.415700 1.85936 -12.63055 -0.83751 C-CT--0.059700 1.15936 -13.22955 0.33149 C-C-0.597300 -0.29464 -13.52155 -0.06151 O-O--0.567900 -0.82064 -14.59055 0.17449 C-CT-0.130300 1.25136 -12.23055 1.50349 C-CT--0.043000 2.08936 -12.84755 2.62549 C-CT--0.320400 -0.12664 -11.84355 2.06749 C-CT--0.066000 3.49536 -12.24755 2.60649 H-H-0.271900 2.07036 -11.67355 -0.83751 H-H1-0.086900 1.65136 -14.14055 0.60949 H-HC-0.018700 1.73936 -11.35055 1.14549 H-HC-0.023600 1.62136 -12.64155 3.57749 H-HC-0.023600 2.15336 -13.91555 2.47949 H-HC-0.088200 -0.68564 -12.73755 2.29649 H-HC-0.088200 0.00336 -11.25955 2.96549 H-HC-0.088200 -0.66364 -11.26055 1.33249 H-HC-0.018600 3.79136 -12.05455 1.58549 H-HC-0.018600 3.49936 -11.32155 3.16249 H-HC-0.018600 4.18936 -12.94155 3.05749 N-N--0.415700 -0.93564 -12.55555 -0.64751 C-CT--0.038900 -2.36764 -12.73655 -1.05751 C-C-0.597300 -2.45164 -13.17255 -2.52551 O-O--0.567900 -3.37264 -13.86155 -2.91851 C-CT-0.365400 -3.17464 -11.43055 -0.85751 O-OH--0.676100 -4.22464 -11.37055 -1.81651 C-CT--0.243800 -2.27864 -10.19255 -1.02051 H-H-0.271900 -0.47064 -11.70955 -0.80851 H-H1-0.100700 -2.80164 -13.51155 -0.44351 H-H1-0.004300 -3.61064 -11.42755 0.13349 H-HO-0.410200 -4.65464 -12.22955 -1.83851 H-HC-0.064200 -1.43164 -10.43055 -1.64151 H-HC-0.064200 -2.84364 -9.40955 -1.48651 H-HC-0.064200 -1.93964 -9.85555 -0.04951 N-N--0.415700 -1.51264 -12.78255 -3.33851 C-CT--0.025200 -1.56464 -13.18455 -4.77151 C-C-0.597300 -2.09464 -12.02955 -5.63851 O-O--0.567900 -2.17864 -12.14455 -6.84551 H-H-0.271900 -0.78364 -12.23055 -3.01051 H-H1-0.069800 -0.57564 -13.46155 -5.10451 H-H1-0.069800 -2.22064 -14.02755 -4.86851 N-N--0.347900 -2.46464 -10.92555 -5.03951 C-CT--0.263700 -3.00364 -9.77655 -5.83151 C-C-0.734100 -2.11564 -9.47855 -7.03951 O-O--0.589400 -2.56364 -9.49155 -8.16951 C-CT--0.000700 -3.07364 -8.53155 -4.94051 C-CT-0.039000 -4.43864 -8.49855 -4.26651 C-CT-0.048600 -4.29264 -8.11055 -2.80451 N-N2--0.529500 -5.13464 -6.91755 -2.49151 C-CA-0.807600 -6.25664 -7.06955 -1.83951 N-N2--0.862700 -6.89064 -8.20555 -1.86651 N-N2--0.862700 -6.75764 -6.07755 -1.16751 H-H-0.274700 -2.40064 -10.85355 -4.06551 H-H1-0.156000 -3.99864 -10.01855 -6.17551 H-HC-0.032700 -2.29664 -8.57855 -4.19051 H-HC-0.032700 -2.94564 -7.64455 -5.54151 H-HC-0.028500 -5.06464 -7.77955 -4.76551 H-HC-0.028500 -4.88664 -9.47555 -4.32551 H-H1-0.068700 -4.60464 -8.94055 -2.19751 H-H1-0.068700 -3.25764 -7.88355 -2.59851 H-H-0.345600 -4.84864 -6.02055 -2.76451 H-H-0.447800 -6.52564 -8.97455 -2.38951 H-H-0.447800 -7.74464 -8.30455 -1.35951 H-H-0.447800 -6.28664 -5.19555 -1.14551 H-H-0.447800 -7.62164 -6.19855 -0.68251 N-N--0.516300 -0.86864 -9.18355 -6.81251 C-CT-0.038100 0.03736 -8.85255 -7.94751 C-C-0.536600 -0.40964 -7.50955 -8.53451 O-O--0.581900 -1.56364 -7.15855 -8.42351 C-CT--0.030300 -0.04064 -9.94355 -9.01951 C-C-0.799400 1.37036 -10.42955 -9.35351 O-O2--0.801400 2.01236 -10.97355 -8.47051 O-O2--0.801400 1.78636 -10.24755 -10.48551 H-H-0.293600 -0.53564 -9.15755 -5.89551 H-H1-0.088000 1.05236 -8.76855 -7.58551 H-HC--0.012200 -0.62964 -10.77055 -8.64851 H-HC--0.012200 -0.50164 -9.54255 -9.90951 N-N--0.254800 0.50636 -6.77955 -9.12451 C-CT--0.026600 0.19436 -5.46055 -9.70151 C-C-0.589600 -0.51364 -5.59755 -11.05451 O-O--0.574800 -1.53964 -4.99255 -11.28751 C-CT--0.007000 1.56936 -4.80755 -9.87051 C-CT-0.018900 2.59836 -5.96255 -9.92151 C-CT-0.019200 1.92236 -7.18555 -9.27451 H-H1-0.064100 -0.40664 -4.88255 -9.01751 H-HC-0.025300 1.59736 -4.23955 -10.79051 H-HC-0.025300 1.78336 -4.16755 -9.02951 H-HC-0.021300 2.85836 -6.17955 -10.94951 H-HC-0.021300 3.48236 -5.69655 -9.36251 H-H1-0.039100 2.00536 -8.04855 -9.92051 H-H1-0.039100 2.35536 -7.39155 -8.30751 N-N--0.347900 0.02936 -6.37155 -11.95051 C-CT--0.240000 -0.61064 -6.52355 -13.28851 C-C-0.734100 -2.04264 -7.04055 -13.13751 O-O--0.589400 -2.84664 -6.92255 -14.04051 C-CT--0.009400 0.20236 -7.50655 -14.13251 C-CT-0.018700 0.27936 -8.85655 -13.41651 C-CT--0.047900 0.77336 -9.92355 -14.39451 C-CT--0.014300 -0.11864 -11.16155 -14.29551 N-N3--0.385400 0.27336 -12.14055 -15.34851 H-H-0.274700 0.86336 -6.84255 -11.75151 H-H1-0.142600 -0.63264 -5.56255 -13.78051 H-HC-0.036200 -0.27564 -7.63455 -15.09351 H-HC-0.036200 1.19936 -7.11955 -14.27551 H-HC-0.010300 0.96436 -8.78355 -12.58351 H-HC-0.010300 -0.70064 -9.12955 -13.05451 H-HC-0.062100 0.73636 -9.53155 -15.40151 H-HC-0.062100 1.79036 -10.19355 -14.15051 H-HP-0.113500 -0.00064 -11.61355 -13.32151 H-HP-0.113500 -1.14964 -10.87455 -14.43651 H-H-0.340000 1.30936 -12.21855 -15.38151 H-H-0.340000 -0.13764 -13.07055 -15.12751 H-H-0.340000 -0.07664 -11.81655 -16.27151 N-N--0.415700 -2.37564 -7.60955 -12.01151 C-CT--0.003100 -3.76364 -8.12255 -11.83151 C-C-0.597300 -4.60364 -7.07155 -11.10451 O-O--0.567900 -5.73164 -6.80555 -11.46751 C-CT--0.003600 -3.73564 -9.41755 -11.01751 C-CT--0.064500 -4.79564 -10.37955 -11.55851 C-C-0.695100 -4.47164 -11.80555 -11.10851 O-O--0.608600 -5.19364 -12.38655 -10.32351 N-N--0.940700 -3.40664 -12.39655 -11.57651 H-H-0.271900 -1.71864 -7.69855 -11.29051 H-H1-0.085000 -4.19764 -8.31555 -12.80151 H-HC-0.017100 -2.75864 -9.87255 -11.09951 H-HC-0.017100 -3.94664 -9.19755 -9.98151 H-HC-0.035200 -5.76664 -10.09455 -11.18051 H-HC-0.035200 -4.80164 -10.33855 -12.63751 H-H-0.425100 -2.82464 -11.92855 -12.21051 H-H-0.425100 -3.18964 -13.31055 -11.29451 N-N--0.415700 -4.05864 -6.46155 -10.08951 C-CT--0.087500 -4.82364 -5.41655 -9.35251 C-C-0.597300 -4.71564 -4.08555 -10.09051 O-O--0.567900 -5.20264 -3.07455 -9.62751 C-CT-0.298500 -4.25064 -5.25355 -7.94851 C-CT--0.319200 -4.34764 -6.58655 -7.21551 C-CT--0.319200 -2.78464 -4.81155 -8.04151 H-H-0.271900 -3.14464 -6.68155 -9.81951 H-H1-0.096900 -5.86164 -5.70655 -9.28651 H-HC--0.029700 -4.82064 -4.50755 -7.41251 H-HC-0.079100 -5.17864 -7.15155 -7.61051 H-HC-0.079100 -3.43564 -7.14255 -7.35851 H-HC-0.079100 -4.49964 -6.40755 -6.16251 H-HC-0.079100 -2.38464 -5.09155 -9.00551 H-HC-0.079100 -2.72464 -3.73955 -7.92751 H-HC-0.079100 -2.21264 -5.28955 -7.26251 N-N--0.415700 -4.08164 -4.06655 -11.23151 C-CT--0.059700 -3.95964 -2.79455 -11.97451 C-C-0.597300 -5.34064 -2.42255 -12.50951 O-O--0.567900 -5.98864 -3.18855 -13.19451 C-CT-0.130300 -2.90564 -2.96355 -13.09151 C-CT--0.043000 -1.59764 -2.36955 -12.58151 C-CT--0.320400 -3.31364 -2.24155 -14.38751 C-CT--0.066000 -0.42764 -2.91955 -13.39951 H-H-0.271900 -3.69064 -4.88355 -11.59751 H-H1-0.086900 -3.63464 -2.02255 -11.28651 H-HC-0.018700 -2.76064 -4.01855 -13.29551 H-HC-0.023600 -1.63664 -1.29355 -12.67351 H-HC-0.023600 -1.46964 -2.63555 -11.54151 H-HC-0.088200 -3.49564 -1.19755 -14.17651 H-HC-0.088200 -2.51964 -2.32855 -15.11451 H-HC-0.088200 -4.21264 -2.69055 -14.78251 H-HC-0.018600 -0.79464 -3.29255 -14.34451 H-HC-0.018600 0.28936 -2.13255 -13.57651 H-HC-0.018600 0.04636 -3.72355 -12.85551 N-N--0.415700 -5.79764 -1.25855 -12.16451 C-CT--0.025200 -7.15164 -0.82455 -12.60651 C-C-0.597300 -8.14764 -1.13555 -11.48651 O-O--0.567900 -9.20064 -0.53655 -11.39151 H-H-0.271900 -5.25664 -0.67755 -11.59051 H-H1-0.069800 -7.14464 0.23845 -12.80651 H-H1-0.069800 -7.43364 -1.36255 -13.49851 N-N--0.347900 -7.81364 -2.06855 -10.63051 C-CT--0.240000 -8.72464 -2.42255 -9.50751 C-C-0.734100 -8.56764 -1.39355 -8.38751 O-O--0.589400 -7.47064 -1.08955 -7.96051 C-CT--0.009400 -8.35864 -3.80755 -8.95751 C-CT-0.018700 -8.16964 -4.79855 -10.11051 C-CT--0.047900 -9.51164 -5.03955 -10.80351 C-CT--0.014300 -9.32464 -4.96855 -12.31951 N-N3--0.385400 -10.48164 -4.25055 -12.92651 H-H-0.274700 -6.95964 -2.53255 -10.72451 H-H1-0.142600 -9.74664 -2.42855 -9.85551 H-HC-0.036200 -7.44064 -3.73655 -8.39051 H-HC-0.036200 -9.15064 -4.15755 -8.31151 H-HC-0.010300 -7.46164 -4.39555 -10.81951 H-HC-0.010300 -7.79464 -5.73355 -9.72051 H-HC-0.062100 -9.88564 -6.01555 -10.53051 H-HC-0.062100 -10.21664 -4.28255 -10.49351 H-HP-0.113500 -8.41164 -4.43855 -12.54651 H-HP-0.113500 -9.27064 -5.96955 -12.72251 H-H-0.340000 -11.36664 -4.70955 -12.63551 H-H-0.340000 -10.48364 -3.26255 -12.60451 H-H-0.340000 -10.40064 -4.27755 -13.96351 N-N--0.415700 -9.65164 -0.86455 -7.89651 C-CT-0.014300 -9.55164 0.12745 -6.79251 C-C-0.597300 -9.06064 -0.59155 -5.53451 O-O--0.567900 -9.63164 -1.57555 -5.11051 C-CT--0.204100 -10.92864 0.73945 -6.53051 C-C-0.713000 -10.84964 2.25945 -6.68651 O-O--0.593100 -10.91064 2.98545 -5.71451 N-N--0.919100 -10.71664 2.77345 -7.87851 H-H-0.271900 -10.52864 -1.12555 -8.24451 H-H1-0.104800 -8.85264 0.90445 -7.06351 H-HC-0.079700 -11.64064 0.34045 -7.23751 H-HC-0.079700 -11.24464 0.49945 -5.52651 H-H-0.419600 -10.66764 2.18845 -8.66351 H-H-0.419600 -10.66364 3.74645 -7.98951 N-N--0.415700 -8.00264 -0.12155 -4.93551 C-CT--0.002400 -7.48764 -0.80055 -3.71051 C-C-0.597300 -8.42664 -0.54555 -2.52851 O-O--0.567900 -8.23064 -1.08255 -1.45551 C-CT--0.034300 -6.09564 -0.26655 -3.36451 C-CA-0.011800 -5.63364 -0.89955 -2.07051 C-CA--0.125600 -5.17364 -2.22055 -2.06351 C-CA--0.125600 -5.68964 -0.16955 -0.87751 C-CA--0.170400 -4.76664 -2.81255 -0.86251 C-CA--0.170400 -5.27564 -0.75855 0.32049 C-CA--0.107200 -4.81364 -2.08055 0.32749 H-H-0.271900 -7.54464 0.66945 -5.29251 H-H1-0.097800 -7.42364 -1.85955 -3.88651 H-HC-0.029500 -5.40464 -0.51355 -4.15651 H-HC-0.029500 -6.13864 0.80545 -3.24451 H-HA-0.133000 -5.13064 -2.78255 -2.98451 H-HA-0.133000 -6.06164 0.84745 -0.88051 H-HA-0.143000 -4.41164 -3.83055 -0.85551 H-HA-0.143000 -5.29764 -0.18955 1.23549 H-HA-0.129700 -4.51064 -2.54155 1.25349 N-N--0.415700 -9.41764 0.28045 -2.69151 C-CT--0.002400 -10.31464 0.56345 -1.54151 C-C-0.597300 -11.57464 -0.30855 -1.58251 O-O--0.567900 -12.02464 -0.79555 -0.56351 C-CT--0.034300 -10.70064 2.03645 -1.56451 C-CA-0.011800 -9.50764 2.83945 -1.11851 C-CA--0.125600 -8.90564 2.55945 0.11149 C-CA--0.125600 -8.99764 3.84945 -1.93651 C-CA--0.170400 -7.79064 3.29345 0.52749 C-CA--0.170400 -7.88164 4.58745 -1.52151 C-CA--0.107200 -7.27864 4.30645 -0.28751 H-H-0.271900 -9.55564 0.73045 -3.55051 H-H1-0.097800 -9.77164 0.36345 -0.63051 H-HC-0.029500 -10.98164 2.32345 -2.56851 H-HC-0.029500 -11.52564 2.20845 -0.89051 H-HA-0.133000 -9.30064 1.77645 0.74049 H-HA-0.133000 -9.46364 4.05745 -2.88651 H-HA-0.143000 -7.32664 3.07745 1.47649 H-HA-0.143000 -7.48764 5.37145 -2.15051 H-HA-0.129700 -6.41864 4.87045 0.03549 N-N--0.347900 -12.16864 -0.49755 -2.73151 C-CT--0.240000 -13.41364 -1.32455 -2.78151 C-C-0.734100 -13.31864 -2.42055 -3.85051 O-O--0.589400 -14.10764 -3.34455 -3.86351 C-CT--0.009400 -14.60564 -0.41655 -3.09651 C-CT-0.018700 -14.40564 0.24145 -4.46451 C-CT--0.047900 -15.74464 0.30645 -5.20051 C-CT--0.014300 -15.95864 1.71745 -5.74951 N-N3--0.385400 -14.75364 2.14145 -6.51751 H-H-0.274700 -11.81164 -0.08555 -3.54551 H-H1-0.142600 -13.57064 -1.78555 -1.81751 H-HC-0.036200 -15.51164 -1.00555 -3.10851 H-HC-0.036200 -14.68464 0.34845 -2.33951 H-HC-0.010300 -14.02064 1.24245 -4.32851 H-HC-0.010300 -13.70464 -0.33755 -5.04651 H-HC-0.062100 -15.74264 -0.40255 -6.01551 H-HC-0.062100 -16.54364 0.06445 -4.51451 H-HP-0.113500 -16.82064 1.72345 -6.40051 H-HP-0.113500 -16.12164 2.40245 -4.92951 H-H-0.340000 -14.26064 1.29945 -6.88051 H-H-0.340000 -15.04264 2.74545 -7.31251 H-H-0.340000 -14.11464 2.67445 -5.89451 N-N--0.516300 -12.38364 -2.33155 -4.75451 C-CT-0.038100 -12.28464 -3.37855 -5.81451 C-C-0.536600 -11.15764 -4.36955 -5.49951 O-O--0.581900 -10.94664 -5.32055 -6.22451 C-CT--0.030300 -12.00964 -2.71355 -7.16451 C-C-0.799400 -12.93864 -3.30955 -8.22451 O-O2--0.801400 -14.08564 -2.89755 -8.27851 O-O2--0.801400 -12.48664 -4.16755 -8.96551 H-H-0.293600 -11.75964 -1.57855 -4.74651 H-H1-0.088000 -13.22064 -3.91455 -5.87051 H-HC--0.012200 -12.18764 -1.65055 -7.08551 H-HC--0.012200 -10.98364 -2.88755 -7.44951 N-N--0.415700 -10.42864 -4.16755 -4.43351 C-CT--0.087500 -9.33064 -5.10855 -4.10251 C-C-0.597300 -9.44664 -5.48855 -2.63351 O-O--0.567900 -9.37364 -6.64255 -2.25851 C-CT-0.298500 -8.00064 -4.39755 -4.31051 C-CT--0.319200 -6.85364 -5.36055 -4.06551 C-CT--0.319200 -7.90164 -3.85755 -5.72951 H-H-0.271900 -10.59764 -3.39955 -3.84651 H-H1-0.096900 -9.38464 -5.98755 -4.72651 H-HC--0.029700 -7.93564 -3.58355 -3.60951 H-HC-0.079100 -7.24364 -6.35955 -3.93851 H-HC-0.079100 -6.17564 -5.34055 -4.90651 H-HC-0.079100 -6.33264 -5.05655 -3.17551 H-HC-0.079100 -8.82464 -4.04755 -6.24951 H-HC-0.079100 -7.71364 -2.79555 -5.69251 H-HC-0.079100 -7.08664 -4.34855 -6.24351 N-N--0.415700 -9.61264 -4.50355 -1.80251 C-CT-0.033700 -9.72164 -4.74655 -0.34451 C-C-0.597300 -10.97864 -4.03155 0.18549 O-O--0.567900 -10.98464 -2.81955 0.28649 C-CT--0.182500 -8.48064 -4.15155 0.32149 H-H-0.271900 -9.65464 -3.58555 -2.14351 H-H1-0.082300 -9.77364 -5.81155 -0.14851 H-HC-0.060300 -7.97564 -3.50455 -0.38351 H-HC-0.060300 -8.77464 -3.57955 1.18649 H-HC-0.060300 -7.81464 -4.93955 0.62049 N-N--0.254800 -12.01464 -4.78355 0.50549 C-CT--0.026600 -13.27464 -4.19855 1.00749 C-C-0.589600 -13.13964 -3.72455 2.46149 O-O--0.574800 -14.08664 -3.24555 3.05249 C-CT--0.007000 -14.28164 -5.34555 0.88549 C-CT-0.018900 -13.45764 -6.65255 0.85349 C-CT-0.019200 -12.03364 -6.26355 0.41249 H-H1-0.064100 -13.58264 -3.38055 0.37749 H-HC-0.025300 -14.94864 -5.34355 1.73849 H-HC-0.025300 -14.84664 -5.24855 -0.02851 H-HC-0.021300 -13.43564 -7.10055 1.83749 H-HC-0.021300 -13.88264 -7.34155 0.13949 H-H1-0.039100 -11.30164 -6.69655 1.08149 H-H1-0.039100 -11.85064 -6.57655 -0.60351 N-N- -11.97564 -3.84055 3.04249 C-CT- -11.79964 -3.38155 4.44749 C-C- -11.15164 -1.99355 4.44749 O-O- -11.32864 -1.20955 5.35949 C-CT- -10.89564 -4.36955 5.19649 S-S- -9.20764 -4.28155 4.54049 H-H- -11.21864 -4.22255 2.55749 H-H1- -12.76164 -3.33055 4.93549 H-H1- -10.88164 -4.11555 6.24649 H-H1- -11.27764 -5.37155 5.07349 N-N--0.415700 -10.38664 -1.69355 3.43049 C-CT--0.038900 -9.71064 -0.36955 3.37449 C-C-0.597300 -10.73564 0.72845 3.08349 O-O--0.567900 -10.41964 1.89845 3.11249 C-CT-0.365400 -8.63664 -0.38555 2.28449 O-OH--0.676100 -9.17664 -0.93855 1.09349 C-CT--0.243800 -7.45664 -1.23555 2.75349 H-H-0.271900 -10.25264 -2.34455 2.70649 H-H1-0.100700 -9.24464 -0.17155 4.32849 H-H1-0.004300 -8.29464 0.62145 2.09549 H-HO-0.410200 -10.06164 -0.59055 0.98049 H-HC-0.064200 -7.57964 -1.47455 3.79949 H-HC-0.064200 -7.41764 -2.14755 2.17949 H-HC-0.064200 -6.53864 -0.68455 2.61749 N-N--0.516300 -11.96464 0.36845 2.81549 C-CT-0.038100 -12.99464 1.40745 2.54549 C-C-0.536600 -13.65064 1.80445 3.86849 O-O--0.581900 -14.85764 1.80345 4.00549 C-CT--0.030300 -14.05264 0.85245 1.58949 C-C-0.799400 -14.60064 -0.46655 2.14149 O-O2--0.801400 -14.43364 -0.70655 3.32649 O-O2--0.801400 -15.17864 -1.21355 1.36949 H-H-0.293600 -12.21164 -0.57755 2.80249 H-H1-0.088000 -12.52464 2.27445 2.10749 H-HC--0.012200 -14.85864 1.56445 1.49249 H-HC--0.012200 -13.60664 0.67745 0.62249 N-N--0.415700 -12.85164 2.14145 4.84149 C-CT--0.024900 -13.39864 2.54045 6.16849 C-C-0.597300 -12.78164 3.88645 6.57549 O-O--0.567900 -11.97664 4.42545 5.84349 C-CT-0.211700 -13.04064 1.47145 7.20249 O-OH--0.654600 -14.23464 0.94845 7.76749 H-H-0.271900 -11.88464 2.13245 4.69749 H-H1-0.084300 -14.47264 2.63845 6.10449 H-H1-0.035200 -12.49564 0.67445 6.72549 H-H1-0.035200 -12.42564 1.91145 7.97649 H-HO-0.427500 -14.61464 0.32945 7.13949 N-N--0.254800 -13.17764 4.40245 7.72349 C-CT--0.026600 -12.66764 5.69545 8.21949 C-C-0.589600 -11.26264 5.55045 8.82449 O-O--0.574800 -10.67664 6.51245 9.27849 C-CT--0.007000 -13.68564 6.09745 9.29049 C-CT-0.018900 -14.38164 4.79345 9.74749 C-CT-0.019200 -14.16164 3.75845 8.62949 H-H1-0.064100 -12.66464 6.42745 7.42949 H-HC-0.025300 -13.18064 6.56345 10.12549 H-HC-0.025300 -14.41664 6.77245 8.87349 H-HC-0.021300 -13.94064 4.44445 10.67149 H-HC-0.021300 -15.43864 4.96545 9.88149 H-H1-0.039100 -13.76064 2.84445 9.04349 H-H1-0.039100 -15.08264 3.56645 8.10249 N-N--0.516300 -10.71164 4.36545 8.83349 C-CT-0.039700 -9.35164 4.18645 9.40549 C-C-0.536600 -8.35164 3.94045 8.27449 O-O--0.581900 -7.18664 4.26345 8.37749 C-CT-0.056000 -9.33864 2.99045 10.35049 C-CT-0.013600 -10.54964 3.05045 11.28649 C-C-0.805400 -10.29764 4.08945 12.38149 O-O2--0.818800 -9.63264 3.75445 13.34649 O-O2--0.818800 -10.77564 5.20245 12.23549 H-H-0.293600 -11.18664 3.60045 8.46649 H-H1-0.110500 -9.07764 5.07345 9.94349 H-HC--0.017300 -9.37364 2.08145 9.77049 H-HC--0.017300 -8.43164 3.01145 10.93449 H-HC--0.042500 -11.42964 3.32445 10.72349 H-HC--0.042500 -10.70064 2.08345 11.74049 N-N--0.415700 -8.80564 3.37945 7.19349 C-CT--0.002400 -7.89764 3.12445 6.04149 C-C-0.597300 -8.17964 4.20045 4.99349 O-O--0.567900 -7.38564 5.09945 4.77549 C-CT--0.034300 -8.17664 1.73345 5.46349 C-CA-0.011800 -6.90164 1.17245 4.88049 C-CA--0.125600 -6.34864 1.75345 3.73549 C-CA--0.125600 -6.27064 0.07645 5.48449 C-CA--0.170400 -5.16464 1.24445 3.19249 C-CA--0.170400 -5.08264 -0.43255 4.94049 C-CA--0.107200 -4.53064 0.15245 3.79449 H-H-0.271900 -9.75164 3.13845 7.13149 H-H1-0.097800 -6.86464 3.18745 6.36449 H-HC-0.029500 -8.53064 1.08245 6.24949 H-HC-0.029500 -8.92464 1.80645 4.69049 H-HA-0.133000 -6.83564 2.59745 3.27249 H-HA-0.133000 -6.69564 -0.37255 6.36849 H-HA-0.143000 -4.74164 1.69345 2.30749 H-HA-0.143000 -4.58964 -1.27355 5.40649 H-HA-0.129700 -3.61664 -0.24055 3.37549 N-N- -9.33064 4.15045 4.37649 C-CT- -9.67364 5.20645 3.38949 C-C- -9.90264 6.51145 4.15449 O-O- -9.87464 7.57745 3.58849 C-CT- -10.94864 4.82945 2.62849 C-CA- -11.14864 5.77945 1.46949 C-CA- -10.13764 5.93945 0.51449 C-CA- -12.34464 6.49645 1.34549 C-CA- -10.31964 6.81445 -0.56451 C-CA- -12.52864 7.37045 0.26649 C-C- -11.51664 7.52945 -0.68751 O-OH- -11.69864 8.39145 -1.75051 H-H- -9.97864 3.44745 4.59349 H-H1- -8.85564 5.33045 2.69149 H-HC- -10.85764 3.82245 2.25149 H-HC- -11.79664 4.89045 3.29349 H-HA- -9.21764 5.38945 0.61249 H-HA- -13.12564 6.37445 2.08149 H-HA- -9.53764 6.93445 -1.30251 H-HA- -13.45164 7.92345 0.17149 H-HO- -11.35664 9.25145 -1.49651 N-N--0.415700 -10.12564 6.42545 5.44549 C-CT--0.025200 -10.34164 7.65145 6.26549 C-C-0.597300 -9.08464 8.51345 6.24149 O-O--0.567900 -9.09664 9.64045 5.78749 H-H-0.271900 -10.14064 5.55145 5.88149 H-H1-0.069800 -11.16864 8.21345 5.86749 H-H1-0.069800 -10.55664 7.36945 7.28249 N-N--0.347900 -7.99764 7.99045 6.74149 C-CT--0.240000 -6.73064 8.78045 6.76249 C-C-0.734100 -6.29164 9.07945 5.33549 O-O--0.589400 -5.46864 9.93245 5.09849 C-CT--0.009400 -5.63964 7.99645 7.50449 C-CT-0.018700 -6.23364 7.27345 8.72749 C-CT--0.047900 -7.32364 8.13045 9.39149 C-CT--0.014300 -7.29264 7.92745 10.90749 N-N3--0.385400 -6.40464 8.95045 11.52849 H-H-0.274700 -8.01764 7.07645 7.10949 H-H1-0.142600 -6.90764 9.71345 7.27749 H-HC-0.036200 -5.20564 7.26845 6.83449 H-HC-0.036200 -4.87164 8.68045 7.83349 H-HC-0.010300 -6.66564 6.34045 8.40649 H-HC-0.010300 -5.44864 7.07645 9.44049 H-HC-0.062100 -7.14964 9.17245 9.15649 H-HC-0.062100 -8.29064 7.83645 9.00549 H-HP-0.113500 -8.29164 8.02945 11.30449 H-HP-0.113500 -6.91564 6.94045 11.13049 H-H-0.340000 -6.68264 9.89645 11.19549 H-H-0.340000 -6.49464 8.90545 12.56249 H-H-0.340000 -5.41864 8.76245 11.25949 N-N--0.415700 -6.84364 8.38645 4.38649 C-CT--0.002400 -6.49064 8.63345 2.97549 C-C-0.597300 -7.29264 9.82945 2.48149 O-O--0.567900 -6.82064 10.62445 1.71049 C-CT--0.034300 -6.85164 7.39145 2.17849 C-CA-0.011800 -6.75264 7.63445 0.68649 C-CA--0.125600 -7.78064 8.31645 0.01949 C-CA--0.125600 -5.65564 7.14745 -0.03751 C-CA--0.170400 -7.71064 8.50345 -1.36751 C-CA--0.170400 -5.59164 7.34045 -1.41651 C-CA--0.107200 -6.61664 8.01145 -2.08151 H-H-0.271900 -7.49664 7.70145 4.59949 H-H1-0.097800 -5.44464 8.83645 2.89649 H-HC-0.029500 -6.18464 6.59545 2.45749 H-HC-0.029500 -7.86564 7.11145 2.42549 H-HA-0.133000 -8.62764 8.69345 0.57349 H-HA-0.133000 -4.84964 6.63545 0.46649 H-HA-0.143000 -8.50064 9.02945 -1.88551 H-HA-0.143000 -4.75864 6.95445 -1.97051 H-HA-0.129700 -6.56264 8.14745 -3.14751 N-N--0.347900 -8.49464 9.97545 2.94849 C-CT--0.240000 -9.31264 11.12945 2.54049 C-C-0.734100 -8.86164 12.34845 3.34249 O-O--0.589400 -9.27064 13.46345 3.08749 C-CT--0.009400 -10.78164 10.84445 2.84049 C-CT-0.018700 -11.42764 10.14645 1.64249 C-CT--0.047900 -12.78664 10.78545 1.35149 C-CT--0.014300 -12.59364 12.02145 0.47049 N-N3--0.385400 -12.46964 13.23145 1.33149 H-H-0.274700 -8.84664 9.34545 3.58449 H-H1-0.142600 -9.17664 11.30245 1.49449 H-HC-0.036200 -10.85064 10.20845 3.71049 H-HC-0.036200 -11.29364 11.77445 3.03349 H-HC-0.010300 -10.78764 10.24845 0.77849 H-HC-0.010300 -11.56464 9.09945 1.86749 H-HC-0.062100 -13.41664 10.07245 0.84049 H-HC-0.062100 -13.25364 11.07745 2.28049 H-HP-0.113500 -11.69764 11.90545 -0.12051 H-HP-0.113500 -13.44464 12.13145 -0.18451 H-H-0.340000 -12.91064 13.04545 2.25649 H-H-0.340000 -11.46464 13.46045 1.46549 H-H-0.340000 -12.94664 14.03245 0.87449 N-N--0.516300 -8.00764 12.13845 4.30949 C-CT-0.039700 -7.51164 13.27745 5.12849 C-C-0.536600 -6.18164 13.72245 4.54549 O-O--0.581900 -5.90564 14.89645 4.39249 C-CT-0.056000 -7.31964 12.82645 6.57849 C-CT-0.013600 -8.56764 12.07545 7.04849 C-C-0.805400 -9.13664 12.76145 8.29149 O-O2--0.818800 -9.18364 13.98045 8.30149 O-O2--0.818800 -9.51564 12.05745 9.21349 H-H-0.293600 -7.67564 11.22545 4.48349 H-H1-0.110500 -8.22064 14.09245 5.08749 H-HC--0.017300 -6.46064 12.17445 6.64049 H-HC--0.017300 -7.16364 13.68945 7.20649 H-HC--0.042500 -9.30864 12.07945 6.26249 H-HC--0.042500 -8.30664 11.05545 7.29049 N-N--0.415700 -5.36664 12.77345 4.19749 C-CT--0.025200 -4.04764 13.09745 3.59149 C-C-0.597300 -4.29464 13.72945 2.22549 O-O--0.567900 -3.65464 14.68745 1.84049 H-H-0.271900 -5.63664 11.83945 4.32149 H-H1-0.069800 -3.51164 13.78845 4.22749 H-H1-0.069800 -3.47564 12.19245 3.46649 N-N--0.415700 -5.23164 13.19545 1.49549 C-CT--0.087500 -5.55064 13.75145 0.15049 C-C-0.597300 -6.03664 15.19545 0.29649 O-O--0.567900 -5.70664 16.05545 -0.49551 C-CT-0.298500 -6.65664 12.90845 -0.48851 C-CT--0.319200 -7.03364 13.49145 -1.85251 C-CT--0.319200 -6.15764 11.47545 -0.66551 H-H-0.271900 -5.73264 12.42245 1.83849 H-H1-0.096900 -4.66964 13.72445 -0.47251 H-HC--0.029700 -7.52564 12.91045 0.15349 H-HC-0.079100 -6.17864 13.99345 -2.27851 H-HC-0.079100 -7.34964 12.69445 -2.50951 H-HC-0.079100 -7.84164 14.19745 -1.72951 H-HC-0.079100 -5.43464 11.25045 0.10649 H-HC-0.079100 -6.99064 10.79245 -0.58451 H-HC-0.079100 -5.69664 11.37045 -1.63351 N-N--0.415700 -6.82864 15.46445 1.29949 C-CT-0.033700 -7.34864 16.84945 1.49249 C-C-0.597300 -6.37764 17.67145 2.35049 O-O--0.567900 -6.57364 18.85345 2.55349 C-CT--0.182500 -8.70664 16.78345 2.19449 H-H-0.271900 -7.08864 14.75345 1.92149 H-H1-0.082300 -7.46664 17.32445 0.53049 H-HC-0.060300 -9.27464 15.95245 1.80049 H-HC-0.060300 -8.55764 16.64645 3.25449 H-HC-0.060300 -9.24664 17.70245 2.02149 N-N--0.415700 -5.33664 17.06645 2.85849 C-CT--0.024900 -4.37564 17.83245 3.70149 C-C-0.597300 -3.19464 18.30345 2.84749 O-O--0.567900 -2.54664 19.28245 3.15649 C-CT-0.211700 -3.86464 16.93745 4.82949 O-OH--0.654600 -3.14464 17.72745 5.76749 H-H-0.271900 -5.18964 16.11345 2.69249 H-H1-0.084300 -4.87564 18.69145 4.12449 H-H1-0.035200 -4.69864 16.46945 5.32649 H-H1-0.035200 -3.21964 16.17345 4.41649 H-HO-0.427500 -2.24764 17.38845 5.81449 N-N--0.415700 -2.90664 17.61445 1.77749 C-CT--0.025200 -1.76464 18.02845 0.91149 C-C-0.597300 -0.46964 17.41945 1.45149 O-O--0.567900 0.60236 17.96745 1.29049 H-H-0.271900 -3.43764 16.82645 1.54349 H-H1-0.069800 -1.93464 17.67945 -0.09851 H-H1-0.069800 -1.68064 19.10445 0.91449 N-N--0.415700 -0.56264 16.28745 2.09349 C-CT-0.014300 0.65736 15.63645 2.64549 C-C-0.597300 0.26036 14.32245 3.32049 O-O--0.567900 0.48136 14.12345 4.49849 C-CT--0.204100 1.31636 16.56345 3.66949 C-C-0.713000 0.28936 16.97745 4.72549 O-O--0.593100 -0.50964 17.86445 4.49849 N-N--0.919100 0.27836 16.36945 5.87949 H-H-0.271900 -1.43764 15.86245 2.21049 H-H1-0.104800 1.35036 15.43245 1.84349 H-HC-0.079700 2.13536 16.04545 4.14749 H-HC-0.079700 1.68936 17.44445 3.16949 H-H-0.419600 0.92436 15.65445 6.06349 H-H-0.419600 -0.37364 16.62745 6.56349 N-N--0.415700 -0.33264 13.42645 2.57949 C-CT--0.051800 -0.75964 12.12145 3.16349 C-C-0.597300 0.38736 11.49345 3.95649 O-O--0.567900 1.45036 11.23745 3.43249 C-CT--0.110200 -1.17764 11.17645 2.03549 C-CT-0.353100 -2.00064 10.02745 2.61449 C-CT--0.412100 -3.01364 9.54945 1.57349 C-CT--0.412100 -1.07064 8.87145 2.98649 H-H-0.271900 -0.50364 13.61445 1.63249 H-H1-0.092200 -1.59664 12.28145 3.82249 H-HC-0.045700 -1.77164 11.71845 1.31349 H-HC-0.045700 -0.29764 10.77945 1.55249 H-HC--0.036100 -2.52364 10.37045 3.49449 H-HC-0.100000 -2.49264 9.25945 0.67249 H-HC-0.100000 -3.55764 8.70145 1.96349 H-HC-0.100000 -3.70364 10.34945 1.34849 H-HC-0.100000 -0.43564 8.63545 2.14549 H-HC-0.100000 -0.45964 9.15845 3.82949 H-HC-0.100000 -1.65964 8.00445 3.24749 N-N--0.415700 0.17336 11.24045 5.21749 C-CT-0.014300 1.24136 10.62245 6.04849 C-C-0.597300 0.60836 10.00445 7.29449 O-O--0.567900 0.49236 10.64245 8.32249 C-CT--0.204100 2.25336 11.69345 6.46349 C-C-0.713000 3.37836 11.04645 7.27249 O-O--0.593100 3.26236 9.91345 7.69749 N-N--0.919100 4.47136 11.72045 7.50349 H-H-0.271900 -0.69564 11.45345 5.61749 H-H1-0.104800 1.74136 9.85345 5.47949 H-HC-0.079700 2.66636 12.15945 5.58049 H-HC-0.079700 1.76036 12.43945 7.06849 H-H-0.419600 4.56536 12.63345 7.15949 H-H-0.419600 5.19736 11.31445 8.02149 N-N--0.415700 0.18736 8.77145 7.21449 C-CT--0.038900 -0.44664 8.13645 8.40449 C-C-0.597300 -0.17264 6.63045 8.40849 O-O--0.567900 0.26936 6.06445 7.42949 C-CT-0.365400 -1.95864 8.37645 8.35849 O-OH--0.676100 -2.59264 7.59645 9.36249 C-CT--0.243800 -2.49764 7.97745 6.98349 H-H-0.271900 0.28136 8.26845 6.37449 H-H1-0.100700 -0.04264 8.57745 9.30349 H-H1-0.004300 -2.16264 9.42145 8.53049 H-HO-0.410200 -3.49064 7.91945 9.46649 H-HC-0.064200 -1.68664 7.61245 6.37149 H-HC-0.064200 -3.23964 7.20145 7.09949 H-HC-0.064200 -2.94764 8.83745 6.51049 N-N--0.415700 -0.43864 5.98145 9.50849 C-CT--0.023700 -0.20564 4.51245 9.59349 C-C-0.597300 -1.21264 3.90845 10.57149 O-O--0.567900 -1.86964 4.61545 11.31049 C-CT-0.034200 1.21636 4.24645 10.09449 C-CT-0.001800 1.45936 5.03345 11.38449 S-S--0.273700 3.21636 4.96345 11.81249 C-CT--0.053600 3.00736 4.64645 13.58249 H-H-0.271900 -0.79764 6.46345 10.28349 H-H1-0.088000 -0.33664 4.06645 8.61849 H-HC-0.024100 1.33836 3.18945 10.28749 H-HC-0.024100 1.92736 4.56045 9.34449 H-H1-0.044000 1.16536 6.06245 11.23849 H-H1-0.044000 0.87636 4.60245 12.18449 H-H1-0.068400 2.09136 5.10845 13.92349 H-H1-0.068400 2.96436 3.57945 13.75349 H-H1-0.068400 3.84036 5.06145 14.12449 N-N--0.415700 -1.34364 2.60945 10.59249 C-CT--0.002400 -2.31764 1.98645 11.54149 C-C-0.597300 -2.22664 0.46445 11.46049 O-O--0.567900 -1.84764 -0.08955 10.45549 C-CT--0.034300 -3.74264 2.43145 11.19649 C-CA-0.011800 -4.00064 2.23345 9.72449 C-CA--0.125600 -4.17264 0.94445 9.20549 C-CA--0.125600 -4.06764 3.34245 8.87749 C-CA--0.170400 -4.40764 0.76745 7.83749 C-CA--0.170400 -4.30564 3.16745 7.51149 C-CA--0.107200 -4.47564 1.88045 6.99149 H-H-0.271900 -0.80064 2.04645 9.99249 H-H1-0.097800 -2.08364 2.30145 12.54449 H-HC-0.029500 -4.44864 1.84545 11.76649 H-HC-0.029500 -3.86164 3.47545 11.44349 H-HA-0.133000 -4.10864 0.08845 9.85649 H-HA-0.133000 -3.93164 4.33445 9.27949 H-HA-0.143000 -4.53864 -0.22555 7.43449 H-HA-0.143000 -4.35964 4.02545 6.85949 H-HA-0.129700 -4.63764 1.74745 5.93549 N-N--0.516300 -2.57764 -0.21655 12.51549 C-CT-0.039700 -2.51364 -1.70355 12.49349 C-C-0.536600 -3.77364 -2.25055 11.82049 O-O--0.581900 -4.87564 -2.06755 12.30049 C-CT-0.056000 -2.42164 -2.23555 13.92649 C-CT-0.013600 -3.67564 -1.83555 14.70749 C-C-0.805400 -4.60264 -3.04655 14.83549 O-O2--0.818800 -4.09864 -4.13055 15.07549 O-O2--0.818800 -5.80064 -2.86855 14.68949 H-H-0.293600 -2.88664 0.24945 13.31849 H-H1-0.110500 -1.64364 -2.01755 11.93649 H-HC--0.017300 -2.33964 -3.31255 13.90449 H-HC--0.017300 -1.55164 -1.81855 14.40949 H-HC--0.042500 -3.39264 -1.49255 15.69149 H-HC--0.042500 -4.19064 -1.04455 14.18349 N-N- -3.62264 -2.91355 10.70749 C-CT- -4.81364 -3.46155 10.00449 C-C- -4.69464 -4.98055 9.89449 O-O- -3.69564 -5.56555 10.26349 C-CT- -4.89764 -2.85755 8.60149 C-CA- -6.27064 -2.26955 8.38449 C-CA- -6.80064 -1.36455 9.31249 C-CA- -7.01164 -2.62555 7.25249 C-CA- -8.07364 -0.81755 9.10849 C-CA- -8.28364 -2.07855 7.04849 C-C- -8.81464 -1.17355 7.97549 O-OH- -10.06864 -0.63355 7.77349 H-H- -2.72664 -3.04655 10.33249 H-H1- -5.70564 -3.20955 10.55749 H-HC- -4.15264 -2.08155 8.49949 H-HC- -4.71664 -3.62755 7.86749 H-HA- -6.22864 -1.09055 10.18649 H-HA- -6.60364 -3.32355 6.53649 H-HA- -8.48264 -0.12055 9.82449 H-HA- -8.85364 -2.35255 6.17449 H-HO- -10.48064 -0.51255 8.63149 N-N--0.415700 -5.70964 -5.61955 9.38549 C-CT--0.038900 -5.67064 -7.10055 9.24049 C-C-0.597300 -6.32564 -7.48755 7.91449 O-O--0.567900 -7.51764 -7.33455 7.73749 C-CT-0.365400 -6.44064 -7.74655 10.39649 O-OH--0.676100 -5.91464 -7.28155 11.63249 C-CT--0.243800 -6.30164 -9.26755 10.32149 H-H-0.271900 -6.50164 -5.12255 9.09349 H-H1-0.100700 -4.64564 -7.44055 9.25249 H-H1-0.004300 -7.48464 -7.48055 10.32649 H-HO-0.410200 -6.03864 -6.33055 11.66949 H-HC-0.064200 -6.21064 -9.56955 9.28849 H-HC-0.064200 -5.42264 -9.57655 10.86649 H-HC-0.064200 -7.17564 -9.73055 10.75649 N-N--0.415700 -5.56364 -7.98555 6.98049 C-CT--0.002400 -6.16764 -8.37355 5.67149 C-C-0.597300 -6.77764 -9.76955 5.79349 O-O--0.567900 -6.11264 -10.76955 5.61449 C-CT--0.034300 -5.09664 -8.36755 4.56849 C-CA-0.011800 -4.54864 -6.96555 4.33549 C-CA--0.125600 -5.17964 -5.83555 4.89149 C-CA--0.125600 -3.39964 -6.80055 3.54749 C-CA--0.170400 -4.66164 -4.55655 4.66049 C-CA--0.170400 -2.88464 -5.51655 3.31949 C-CA--0.107200 -3.51564 -4.39555 3.87549 H-H-0.271900 -4.60064 -8.10355 7.13949 H-H1-0.097800 -6.94664 -7.66955 5.41749 H-HC-0.029500 -4.28664 -9.01655 4.85649 H-HC-0.029500 -5.53364 -8.73255 3.65049 H-HA-0.133000 -6.06464 -5.95455 5.49849 H-HA-0.133000 -2.91064 -7.66455 3.10949 H-HA-0.143000 -5.14764 -3.69355 5.08949 H-HA-0.143000 -2.00064 -5.39055 2.71249 H-HA-0.129700 -3.11964 -3.40555 3.69749 N-N--0.516300 -8.04364 -9.84255 6.09649 C-CT-0.038100 -8.70464 -11.16755 6.23049 C-C-0.536600 -9.76364 -11.30555 5.14149 O-O--0.581900 -10.78164 -11.94355 5.32249 C-CT--0.030300 -9.36264 -11.27355 7.60849 C-C-0.799400 -10.42164 -10.17755 7.75549 O-O2--0.801400 -10.05864 -9.08055 8.14549 O-O2--0.801400 -11.57664 -10.45455 7.47549 H-H-0.293600 -8.56064 -9.02255 6.23149 H-H1-0.088000 -7.96964 -11.95255 6.11649 H-HC--0.012200 -9.82964 -12.24355 7.71149 H-HC--0.012200 -8.61364 -11.15155 8.37549 N-N- -9.51964 -10.72255 4.00349 C-CT- -10.49764 -10.82755 2.89049 C-C- -10.31464 -12.20655 2.24749 O-O- -9.24664 -12.76455 2.34849 C-CT- -10.23564 -9.68355 1.87749 C-CA- -9.32064 -10.13655 0.75349 C-CA- -8.10664 -10.77155 1.04649 C-CA- -9.70664 -9.94055 -0.57351 C-CA- -7.27664 -11.21455 0.00949 C-CA- -8.87864 -10.37855 -1.61351 C-C- -7.66364 -11.01755 -1.32351 O-OH- -6.84964 -11.45155 -2.34851 H-H- -8.68564 -10.22355 3.87849 H-H1- -11.50064 -10.74255 3.28349 H-HC- -11.17664 -9.36155 1.45549 H-HC- -9.77864 -8.85155 2.39349 H-HA- -7.81364 -10.92155 2.07449 H-HA- -10.64064 -9.44355 -0.79351 H-HA- -6.33764 -11.71055 0.23849 H-HA- -9.17764 -10.22555 -2.63951 H-HO- -7.20064 -12.28555 -2.67251 N-N--0.415700 -11.34464 -12.72655 1.59749 C-CT--0.003100 -11.30464 -14.08255 0.91049 C-C-0.597300 -9.93664 -14.76255 1.03949 O-O--0.567900 -9.21564 -14.92555 0.07449 C-CT--0.003600 -11.62864 -13.89755 -0.57351 C-CT--0.064500 -12.85164 -12.98955 -0.71951 C-C-0.695100 -13.73064 -13.49455 -1.86451 O-O--0.608600 -14.06364 -14.66155 -1.92051 N-N--0.940700 -14.12464 -12.65955 -2.78751 H-H-0.271900 -12.17064 -12.20955 1.55549 H-H1-0.085000 -12.05464 -14.72055 1.35349 H-HC-0.017100 -10.78264 -13.44855 -1.07251 H-HC-0.017100 -11.84164 -14.85755 -1.01751 H-HC-0.035200 -13.41764 -12.99855 0.20049 H-HC-0.035200 -12.52864 -11.98155 -0.93351 H-H-0.425100 -13.85664 -11.71855 -2.74251 H-H-0.425100 -14.68764 -12.97355 -3.52451 N-N--0.415700 -9.56464 -15.12355 2.23549 C-CT--0.023700 -8.23164 -15.75055 2.44249 C-C-0.597300 -8.02164 -16.03555 3.93549 O-O--0.567900 -8.96364 -16.20155 4.68449 C-CT-0.034200 -7.14864 -14.77855 1.95649 C-CT-0.001800 -6.14364 -15.53355 1.08549 S-S--0.273700 -5.19664 -14.34855 0.10349 C-CT--0.053600 -4.47764 -13.43455 1.48949 H-H-0.271900 -10.15364 -14.94955 3.00149 H-H1-0.088000 -8.16964 -16.67155 1.88349 H-HC-0.024100 -7.60264 -13.98155 1.37849 H-HC-0.024100 -6.63664 -14.35455 2.80849 H-H1-0.044000 -5.47264 -16.09755 1.71649 H-H1-0.044000 -6.67164 -16.20655 0.42749 H-H1-0.068400 -4.78564 -13.89355 2.41949 H-H1-0.068400 -3.39864 -13.45455 1.41249 H-H1-0.068400 -4.81864 -12.41255 1.46549 N-N--0.415700 -6.79064 -16.08655 4.37349 C-CT--0.038900 -6.51664 -16.35155 5.81449 C-C-0.597300 -6.40864 -15.01055 6.55749 O-O--0.567900 -6.48864 -13.96755 5.93949 C-CT-0.365400 -5.19764 -17.12155 5.95349 O-OH--0.676100 -4.59864 -17.27955 4.67449 C-CT--0.243800 -5.46764 -18.49755 6.56349 H-H-0.271900 -6.04464 -15.94555 3.75449 H-H1-0.100700 -7.32364 -16.93355 6.23549 H-H1-0.004300 -4.52664 -16.57355 6.59749 H-HO-0.410200 -5.18764 -17.81055 4.13549 H-HC-0.064200 -6.46864 -18.52255 6.96849 H-HC-0.064200 -5.37064 -19.25455 5.79949 H-HC-0.064200 -4.75464 -18.68855 7.35249 N-N--0.254800 -6.22964 -15.06555 7.86149 C-CT--0.026600 -6.11064 -13.84855 8.68349 C-C-0.589600 -4.70564 -13.25455 8.54849 O-O--0.574800 -3.74564 -13.77955 9.07649 C-CT--0.007000 -6.35964 -14.34755 10.10849 C-CT-0.018900 -6.04064 -15.86155 10.10249 C-CT-0.019200 -6.12864 -16.32555 8.63649 H-H1-0.064100 -6.86064 -13.12555 8.40749 H-HC-0.025300 -5.71064 -13.82955 10.80149 H-HC-0.025300 -7.39264 -14.19455 10.38049 H-HC-0.021300 -5.04464 -16.02955 10.48849 H-HC-0.021300 -6.76564 -16.39555 10.69749 H-H1-0.039100 -5.23664 -16.87255 8.36349 H-H1-0.039100 -7.00864 -16.92955 8.48049 N-N--0.415700 -4.57764 -12.16455 7.84249 C-CT--0.038900 -3.23564 -11.54355 7.67449 C-C-0.597300 -3.10064 -10.35255 8.62349 O-O--0.567900 -4.03264 -9.60855 8.85349 C-CT-0.365400 -3.06464 -11.07355 6.21649 O-OH--0.676100 -2.81664 -12.20055 5.38949 C-CT--0.243800 -1.89164 -10.08355 6.09249 H-H-0.271900 -5.36264 -11.75655 7.42249 H-H1-0.100700 -2.47264 -12.27255 7.90549 H-H1-0.004300 -3.96864 -10.58755 5.89349 H-HO-0.410200 -1.92664 -12.51155 5.57049 H-HC-0.064200 -1.08964 -10.38855 6.74749 H-HC-0.064200 -1.53764 -10.06755 5.07249 H-HC-0.064200 -2.22564 -9.09355 6.37149 N-N--0.347900 -1.92764 -10.16155 9.14749 C-CT--0.240000 -1.68264 -9.01355 10.05549 C-C-0.734100 -0.64564 -8.11655 9.39349 O-O--0.589400 0.31036 -8.60255 8.82349 C-CT--0.009400 -1.12164 -9.51255 11.39349 C-CT-0.018700 -0.09064 -10.61855 11.14249 C-CT--0.047900 -0.76064 -11.98755 11.28549 C-CT--0.014300 0.04236 -13.03655 10.51049 N-N3--0.385400 1.22236 -13.46955 11.31649 H-H-0.274700 -1.19164 -10.76855 8.92249 H-H1-0.142600 -2.60164 -8.46555 10.21349 H-HC-0.036200 -0.64264 -8.69055 11.90949 H-HC-0.036200 -1.92164 -9.90055 12.00149 H-HC-0.010300 0.30936 -10.51655 10.14349 H-HC-0.010300 0.71036 -10.53555 11.86149 H-HC-0.062100 -0.79964 -12.26155 12.33049 H-HC-0.062100 -1.76364 -11.93955 10.88849 H-HP-0.113500 -0.58564 -13.89155 10.30849 H-HP-0.113500 0.38136 -12.61155 9.57749 H-H-0.340000 1.30336 -12.87455 12.16649 H-H-0.340000 1.10336 -14.46355 11.59949 H-H-0.340000 2.08536 -13.37755 10.74349 N-N--0.415700 -0.79764 -6.82155 9.45749 C-CT--0.087500 0.22336 -5.94355 8.81749 C-C-0.597300 0.23436 -4.55555 9.45049 O-O--0.567900 -0.79464 -3.96655 9.71849 C-CT-0.298500 -0.07064 -5.78055 7.31449 C-CT--0.319200 -0.27064 -7.14955 6.65949 C-CT--0.319200 -1.33764 -4.93655 7.09849 H-H-0.271900 -1.56764 -6.43255 9.92449 H-H1-0.096900 1.20536 -6.39355 8.93649 H-HC--0.029700 0.76936 -5.27855 6.85449 H-HC-0.079100 0.59136 -7.76855 6.84349 H-HC-0.079100 -1.14864 -7.62255 7.07449 H-HC-0.079100 -0.40164 -7.02255 5.59449 H-HC-0.079100 -2.07664 -5.19655 7.83949 H-HC-0.079100 -1.08964 -3.88755 7.18749 H-HC-0.079100 -1.73364 -5.12855 6.11149 N-N--0.347900 1.39736 -4.00155 9.60149 C-CT--0.240000 1.50136 -2.61555 10.11349 C-C-0.734100 1.48836 -1.75555 8.86249 O-O--0.589400 2.35436 -1.88055 8.03549 C-CT--0.009400 2.81636 -2.41855 10.88449 C-CT-0.018700 4.01436 -2.76855 9.99049 C-CT--0.047900 4.92036 -3.76055 10.72349 C-CT--0.014300 5.86536 -2.99955 11.65649 N-N3--0.385400 5.15236 -2.65955 12.92049 H-H-0.274700 2.19836 -4.47555 9.30949 H-H1-0.142600 0.65036 -2.38155 10.73949 H-HC-0.036200 2.89436 -1.38855 11.20049 H-HC-0.036200 2.82036 -3.05955 11.75349 H-HC-0.010300 3.66436 -3.21455 9.07349 H-HC-0.010300 4.57736 -1.87155 9.76349 H-HC-0.062100 4.31336 -4.44155 11.30149 H-HC-0.062100 5.50036 -4.31755 10.00349 H-HP-0.113500 6.72136 -3.61855 11.88249 H-HP-0.113500 6.19536 -2.09255 11.17349 H-H-0.340000 4.61436 -3.48855 13.24849 H-H-0.340000 5.84336 -2.38555 13.64649 H-H-0.340000 4.50036 -1.86755 12.74949 N-N--0.415700 0.49036 -0.94955 8.66349 C-CT--0.087500 0.43636 -0.16455 7.39549 C-C-0.597300 1.21136 1.14745 7.54249 O-O--0.567900 1.41936 1.65245 8.63249 C-CT-0.298500 -1.05364 0.12545 6.99249 C-CT--0.319200 -1.98064 -0.94755 7.55849 C-CT--0.319200 -1.53364 1.50745 7.49549 H-H-0.271900 -0.24064 -0.89855 9.30849 H-H1-0.096900 0.90536 -0.75955 6.61249 H-HC--0.029700 -1.15164 0.09645 5.92049 H-HC-0.079100 -1.40964 -1.83355 7.78749 H-HC-0.079100 -2.45164 -0.57855 8.45149 H-HC-0.079100 -2.73664 -1.18555 6.82449 H-HC-0.079100 -0.70564 2.17945 7.61949 H-HC-0.079100 -2.20464 1.92845 6.77449 H-HC-0.079100 -2.03564 1.38945 8.43649 N-N- 1.55836 1.72845 6.43049 C-CT- 2.25036 3.04745 6.42949 C-C- 2.04836 3.64945 5.04549 O-O- 2.71036 3.27445 4.11249 C-CT- 3.74436 2.87345 6.70649 C-CC- 4.40036 4.22645 6.76549 N-NA- 5.75236 4.38145 7.02349 C-CV- 3.90036 5.49745 6.60849 C-CR- 6.01936 5.70045 7.01449 N-NB- 4.92536 6.42545 6.76549 H-H- 1.31536 1.30645 5.57049 H-H1- 1.80736 3.69245 7.17549 H-HC- 3.87636 2.36945 7.65149 H-HC- 4.19336 2.28945 5.91749 H-H- 6.39736 3.66145 7.18449 H-H4- 2.86936 5.74045 6.39349 H-H5- 6.99836 6.12145 7.18649 N-N--0.415700 1.10936 4.54445 4.89849 C-CT--0.023700 0.82836 5.13445 3.54949 C-C-0.597300 1.26036 6.60445 3.53049 O-O--0.567900 1.18936 7.27945 4.53849 C-CT-0.034200 -0.68864 5.06245 3.24749 C-CT-0.001800 -1.40664 4.06145 4.17849 S-S--0.273700 -2.03664 4.93745 5.63249 C-CT--0.053600 -3.66164 5.36245 4.95749 H-H-0.271900 0.56436 4.80845 5.66849 H-H1-0.088000 1.37136 4.58545 2.79449 H-HC-0.024100 -1.11964 6.04245 3.38949 H-HC-0.024100 -0.83364 4.76045 2.22249 H-H1-0.044000 -2.23264 3.60645 3.65349 H-H1-0.044000 -0.71764 3.28945 4.49349 H-H1-0.068400 -3.53864 5.81445 3.98249 H-H1-0.068400 -4.26064 4.46545 4.87249 H-H1-0.068400 -4.15464 6.05945 5.61549 N-N--0.347900 1.69636 7.12545 2.40149 C-CT--0.240000 2.10036 8.56645 2.38949 C-C-0.734100 1.74736 9.18245 1.03449 O-O--0.589400 1.20136 8.52945 0.17449 C-CT--0.009400 3.60636 8.68045 2.63949 C-CT-0.018700 3.89736 9.84745 3.58449 C-CT--0.047900 5.40636 9.94445 3.82549 C-CT--0.014300 5.73236 9.48345 5.24949 N-N3--0.385400 7.20636 9.55945 5.46949 H-H-0.274700 1.75036 6.57945 1.56449 H-H1-0.142600 1.56536 9.08945 3.17149 H-HC-0.036200 3.95836 7.77045 3.09149 H-HC-0.036200 4.11736 8.84245 1.70349 H-HC-0.010300 3.54436 10.76545 3.14049 H-HC-0.010300 3.39436 9.68345 4.52349 H-HC-0.062100 5.92436 9.31445 3.11649 H-HC-0.062100 5.72536 10.96745 3.69949 H-HP-0.113500 5.22836 10.12245 5.95949 H-HP-0.113500 5.40036 8.46445 5.38349 H-H-0.340000 7.69536 9.53845 4.55149 H-H-0.340000 7.43836 10.44245 5.96649 H-H-0.340000 7.51336 8.75045 6.04549 N-N--0.347900 2.04736 10.43545 0.83549 C-CT--0.240000 1.71536 11.07445 -0.46951 C-C-0.734100 2.86836 10.84245 -1.45151 O-O--0.589400 3.93936 11.40245 -1.31951 C-CT--0.009400 1.47536 12.57645 -0.25451 C-CT-0.018700 1.41636 13.30445 -1.60251 C-CT--0.047900 0.59336 14.58545 -1.45451 C-CT--0.014300 0.91736 15.53545 -2.60851 N-N3--0.385400 0.57836 16.93145 -2.21251 H-H-0.274700 2.48436 10.95545 1.53949 H-H1-0.142600 0.81736 10.62345 -0.86551 H-HC-0.036200 0.53536 12.71045 0.26149 H-HC-0.036200 2.27636 12.98745 0.34149 H-HC-0.010300 2.41936 13.55445 -1.91951 H-HC-0.010300 0.95436 12.66445 -2.33851 H-HC-0.062100 -0.45864 14.34145 -1.47251 H-HC-0.062100 0.83736 15.06445 -0.51851 H-HP-0.113500 1.96936 15.47245 -2.84151 H-HP-0.113500 0.33936 15.25745 -3.47751 H-H-0.340000 -0.20164 16.91845 -1.52551 H-H-0.340000 1.41336 17.38145 -1.78251 H-H-0.340000 0.28836 17.47045 -3.05251 N-N--0.415700 2.64736 10.01545 -2.43451 C-CT-0.033700 3.71136 9.72945 -3.43451 C-C-0.597300 4.23136 11.03945 -4.02951 O-O--0.567900 3.48336 11.96445 -4.27551 C-CT--0.182500 3.12736 8.83945 -4.53051 H-H-0.271900 1.77436 9.57745 -2.51451 H-H1-0.082300 4.52436 9.21245 -2.95251 H-HC-0.060300 2.26536 8.31245 -4.13851 H-HC-0.060300 2.83036 9.44045 -5.37051 H-HC-0.060300 3.87136 8.11845 -4.84051 N-N--0.415700 5.51636 11.12945 -4.24451 C-CT--0.051800 6.09936 12.38345 -4.80251 C-C-0.597300 6.05336 12.36445 -6.33451 O-O--0.567900 6.62636 13.21445 -6.98751 C-CT--0.110200 7.55036 12.50845 -4.33751 C-CT-0.353100 7.57636 13.02845 -2.90051 C-CT--0.412100 8.90836 12.65945 -2.24551 C-CT--0.412100 7.41436 14.54845 -2.90951 H-H-0.271900 6.10236 10.37545 -4.02551 H-H1-0.092200 5.53736 13.23045 -4.43951 H-HC-0.045700 8.02636 11.53845 -4.37951 H-HC-0.045700 8.07836 13.19745 -4.97851 H-HC--0.036100 6.76536 12.58145 -2.34251 H-HC-0.100000 9.40736 11.90945 -2.84151 H-HC-0.100000 9.53236 13.53945 -2.17651 H-HC-0.100000 8.72636 12.26945 -1.25451 H-HC-0.100000 7.58836 14.92245 -3.90851 H-HC-0.100000 6.41336 14.80545 -2.59851 H-HC-0.100000 8.12836 14.99045 -2.23051 N-N--0.415700 5.37636 11.41545 -6.92051 C-CT--0.024900 5.30236 11.37045 -8.40651 C-C-0.597300 4.66836 12.66645 -8.92451 O-O--0.567900 4.80736 13.01845 -10.07951 C-CT-0.211700 4.45136 10.17645 -8.83951 O-OH--0.654600 5.23536 8.99245 -8.76751 H-H-0.271900 4.91336 10.73845 -6.38751 H-H1-0.084300 6.29736 11.26945 -8.81051 H-H1-0.035200 3.60236 10.08045 -8.18351 H-H1-0.035200 4.10536 10.33245 -9.85251 H-HO-0.427500 4.87536 8.36045 -9.39351 N-N--0.415700 3.97036 13.37945 -8.08051 C-CT--0.025200 3.32636 14.64845 -8.52251 C-C-0.597300 2.04036 14.85945 -7.72251 O-O--0.567900 1.62136 15.97345 -7.47951 H-H-0.271900 3.86736 13.07945 -7.15451 H-H1-0.069800 4.00136 15.47545 -8.35151 H-H1-0.069800 3.08836 14.58645 -9.57351 N-N--0.516300 1.41436 13.78945 -7.30951 C-CT-0.038100 0.15336 13.90245 -6.51851 C-C-0.536600 -0.50064 12.52145 -6.43951 O-O--0.581900 -1.53664 12.27945 -7.02651 C-CT--0.030300 -0.80864 14.88545 -7.19651 C-C-0.799400 -0.94664 16.14145 -6.33351 O-O2--0.801400 0.00336 16.46945 -5.64151 O-O2--0.801400 -2.00164 16.75245 -6.37651 H-H-0.293600 1.77736 12.90445 -7.51951 H-H1-0.088000 0.38336 14.25045 -5.52151 H-HC--0.012200 -0.41964 15.15545 -8.16851 H-HC--0.012200 -1.77664 14.42245 -7.31251 N-N--0.415700 0.10436 11.60645 -5.73051 C-CT--0.024900 -0.47764 10.23845 -5.63351 C-C-0.597300 -0.69464 9.85245 -4.16751 O-O--0.567900 -0.62164 10.67345 -3.27551 C-CT-0.211700 0.47636 9.23845 -6.28651 O-OH--0.654600 -0.24064 8.45145 -7.22751 H-H-0.271900 0.94636 11.81645 -5.27451 H-H1-0.084300 -1.42464 10.21645 -6.15251 H-H1-0.035200 1.26436 9.76745 -6.79451 H-H1-0.035200 0.90736 8.60245 -5.52351 H-HO-0.427500 -0.08264 8.81745 -8.10051 N-N- -0.97164 8.59945 -3.92351 C-CT- -1.21164 8.12245 -2.52651 C-C- -0.79564 6.65545 -2.44051 O-O- -1.41764 5.80345 -3.04751 C-CT- -2.70664 8.22145 -2.21451 C-CA- -3.23564 9.54345 -2.66651 C-CA- -2.95064 10.70845 -1.94951 C-CA- -4.02464 9.59345 -3.81251 C-CA- -3.46264 11.93045 -2.38951 C-CA- -4.53564 10.80545 -4.25251 C-C- -4.25764 11.98245 -3.54351 O-OH- -4.76564 13.18845 -3.98051 H-H- -1.03164 7.96345 -4.66851 H-H1- -0.64364 8.71545 -1.82551 H-HC- -3.22564 7.44845 -2.75451 H-HC- -2.88464 8.10545 -1.15251 H-HA- -2.33464 10.66645 -1.05751 H-HA- -4.23764 8.68845 -4.36151 H-HA- -3.24664 12.82945 -1.84051 H-HA- -5.14364 10.83145 -5.13751 H-HO- -4.14964 13.87945 -3.72751 N-N- 0.24536 6.33745 -1.71551 C-CT- 0.65336 4.91145 -1.64551 C-C- 0.49836 4.33145 -0.24351 O-O- 0.75236 4.96845 0.74849 C-CT- 2.07536 4.72545 -2.19251 C-C*- 3.05836 5.66945 -1.58751 C-CW- 3.64236 6.70545 -2.21051 C-CB- 3.62236 5.62245 -0.27451 N-NA- 4.53536 7.30845 -1.33751 C-CA- 4.55336 6.66445 -0.12151 C-CA- 3.39536 4.77245 0.77849 C-CA- 5.25336 6.84245 1.06949 C-CA- 4.08736 4.93245 1.98649 C-CA- 5.01836 5.96645 2.13249 H-H- 0.74936 7.02245 -1.23951 H-H1- 0.00136 4.35745 -2.26151 H-HC- 2.39636 3.71945 -1.98051 H-HC- 2.05736 4.87145 -3.25951 H-H4- 3.44636 7.00945 -3.21251 H-H- 5.09036 8.08845 -1.53851 H-HA- 2.68036 3.98245 0.63949 H-HA- 5.96936 7.64345 1.16949 H-HA- 3.91136 4.25645 2.79849 H-HA- 5.55036 6.08945 3.06349 N-N--0.415700 0.05736 3.10145 -0.17951 C-CT--0.087500 -0.13964 2.42145 1.13049 C-C-0.597300 0.81136 1.22745 1.21449 O-O--0.567900 0.63936 0.23045 0.54149 C-CT-0.298500 -1.59064 1.93345 1.25949 C-CT--0.319200 -1.82764 1.42945 2.68249 C-CT--0.319200 -2.54664 3.09145 0.96049 H-H-0.271900 -0.14964 2.62445 -1.00351 H-H1-0.096900 0.08236 3.11045 1.93049 H-HC--0.029700 -1.77364 1.12445 0.56149 H-HC-0.079100 -1.02464 1.76745 3.32149 H-HC-0.079100 -2.76664 1.81645 3.04949 H-HC-0.079100 -1.85664 0.35045 2.68149 H-HC-0.079100 -2.00264 3.89545 0.48849 H-HC-0.079100 -3.32964 2.74945 0.29949 H-HC-0.079100 -2.98364 3.44345 1.88249 N-N--0.415700 1.81836 1.32745 2.03349 C-CT--0.002400 2.79036 0.20845 2.16649 C-C-0.597300 2.36236 -0.70755 3.29849 O-O--0.567900 2.24036 -0.29155 4.43049 C-CT--0.034300 4.18936 0.75045 2.48549 C-CA-0.011800 4.66336 1.70345 1.40949 C-CA--0.125600 4.04036 1.73845 0.15349 C-CA--0.125600 5.73836 2.55545 1.67849 C-CA--0.170400 4.49036 2.62545 -0.82751 C-CA--0.170400 6.18536 3.44545 0.69649 C-CA--0.107200 5.56136 3.48045 -0.55451 H-H-0.271900 1.93436 2.13945 2.55649 H-H1-0.097800 2.82236 -0.34755 1.24549 H-HC-0.029500 4.16036 1.27145 3.43149 H-HC-0.029500 4.88136 -0.07655 2.55849 H-HA-0.133000 3.20536 1.08545 -0.04851 H-HA-0.133000 6.22636 2.52345 2.64449 H-HA-0.143000 4.01136 2.65245 -1.79451 H-HA-0.143000 7.00436 4.11645 0.90849 H-HA-0.129700 5.89836 4.17145 -1.30551 N-N--0.415700 2.14036 -1.95055 3.00849 C-CT--0.087500 1.73136 -2.88655 4.07149 C-C-0.597300 2.92236 -3.75655 4.44849 O-O--0.567900 3.41936 -4.52355 3.65649 C-CT-0.298500 0.54336 -3.72755 3.55649 C-CT--0.319200 0.59636 -5.17955 4.06249 C-CT--0.319200 -0.75264 -3.08255 4.03849 H-H-0.271900 2.24436 -2.26855 2.09249 H-H1-0.096900 1.43236 -2.31755 4.93649 H-HC--0.029700 0.55936 -3.73055 2.47449 H-HC-0.079100 1.10536 -5.21355 5.01049 H-HC-0.079100 -0.40764 -5.55555 4.17949 H-HC-0.079100 1.12836 -5.78855 3.34749 H-HC-0.079100 -0.52364 -2.19755 4.61449 H-HC-0.079100 -1.35564 -2.81255 3.18649 H-HC-0.079100 -1.29464 -3.78355 4.65649 N-N--0.347900 3.35636 -3.65455 5.66449 C-CT--0.240000 4.50436 -4.49055 6.11449 C-C-0.734100 3.96236 -5.69955 6.87849 O-O--0.589400 3.43336 -5.56755 7.96049 C-CT--0.009400 5.41136 -3.66455 7.02549 C-CT-0.018700 6.86036 -4.09955 6.82649 C-CT--0.047900 7.76236 -2.86555 6.80349 C-CT--0.014300 9.20936 -3.27855 7.07149 N-N3--0.385400 9.25936 -4.13255 8.29249 H-H-0.274700 2.91036 -3.03455 6.28949 H-H1-0.142600 5.06436 -4.82755 5.25449 H-HC-0.036200 5.31136 -2.61655 6.77949 H-HC-0.036200 5.13236 -3.82355 8.05349 H-HC-0.010300 7.15436 -4.74655 7.63749 H-HC-0.010300 6.95036 -4.62755 5.89049 H-HC-0.062100 7.69736 -2.39055 5.83649 H-HC-0.062100 7.44136 -2.17355 7.56649 H-HP-0.113500 9.58936 -3.83255 6.22449 H-HP-0.113500 9.81336 -2.39455 7.22249 H-H-0.340000 8.50636 -3.84355 8.94749 H-H-0.340000 9.12136 -5.12755 8.02549 H-H-0.340000 10.18336 -4.02155 8.75549 N-N--0.347900 4.07436 -6.87755 6.32749 C-CT--0.263700 3.53836 -8.07155 7.04349 C-C-0.734100 4.17436 -8.16355 8.43149 O-O--0.589400 5.36336 -7.97555 8.59849 C-CT--0.000700 3.83436 -9.34255 6.24049 C-CT-0.039000 3.18536 -10.54355 6.93249 C-CT-0.048600 3.07036 -11.70955 5.94649 N-N2--0.529500 2.74036 -12.95755 6.69249 C-CA-0.807600 3.18136 -14.10955 6.26649 N-N2--0.862700 4.45536 -14.27955 6.04349 N-N2--0.862700 2.34536 -15.09155 6.06349 H-H-0.274700 4.49936 -6.97555 5.44549 H-H1-0.156000 2.46936 -7.96255 7.15949 H-HC-0.032700 3.43036 -9.23855 5.24249 H-HC-0.032700 4.90136 -9.49355 6.18249 H-HC-0.028500 3.79236 -10.84355 7.77549 H-HC-0.028500 2.20036 -10.26955 7.27849 H-H1-0.068700 2.28736 -11.50155 5.23149 H-H1-0.068700 4.00736 -11.83855 5.42549 H-H-0.345600 2.19336 -12.91255 7.50449 H-H-0.447800 5.09536 -13.52755 6.20049 H-H-0.447800 4.79236 -15.16255 5.71649 H-H-0.447800 1.36936 -14.95955 6.23449 H-H-0.447800 2.68136 -15.97455 5.73649 N-N--0.382100 3.37936 -8.43855 9.43149 C-CT--0.343800 3.91936 -8.52955 10.82049 C-C-0.835000 4.16236 -9.99755 11.17449 O-O2--0.817300 3.28636 -10.80355 10.90849 C-CT-0.194000 2.92336 -7.92255 11.83349 C-CT--0.306400 3.69336 -7.15855 12.89849 C-CT--0.306400 1.97336 -6.94455 11.14749 O-O2--0.817300 5.22036 -10.28955 11.70649 H-H-0.268100 2.42336 -8.57555 9.27049 H-H1-0.143800 4.85336 -7.99155 10.87449 H-HC-0.030800 2.34936 -8.71555 12.29749 H-HC-0.083600 4.64036 -6.83555 12.49249 H-HC-0.083600 3.11936 -6.29455 13.20049 H-HC-0.083600 3.86136 -7.79755 13.74849 H-HC-0.083600 2.54536 -6.20755 10.60349 H-HC-0.083600 1.34636 -7.48655 10.46849 H-HC-0.083600 1.36336 -6.45355 11.89049 C-C- -8.87764 -5.77455 3.59449 O-O- -9.64964 -6.71155 3.64049 C-CM- -7.57964 -5.78355 2.83349 C-CM- -7.28064 -6.86655 2.19249 C-CA- -6.00664 -7.00055 1.42749 C-CA- -5.74264 -8.22455 0.80249 C-CA- -4.55064 -8.40055 0.10249 C-C- -3.61664 -7.34555 0.02149 C-CA- -3.88164 -6.11055 0.64349 C-CA- -5.08364 -5.93355 1.35249 O-O- -2.56964 -7.50455 -0.58051 H-HC- -6.90864 -4.92555 2.85349 H-HC- -7.97464 -7.69955 2.20149 H-HA- -6.45264 -9.03055 0.86449 H-HA- -4.35364 -9.34055 -0.37651 H-HA- -3.16464 -5.30355 0.57049 H-HA- -5.29564 -4.99255 1.82149 H-H- 13.56225 -10.78868 9.35053 H-H- 4.85754 7.42131 6.70492 NAtoms= 1931 NQM= 1931 NQMF= 0 NMic= 0 NMicF= 0 NTot= 1931. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 14 12 12 16 12 12 32 12 1 1 AtmWgt= 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 31.9720718 12.0000000 1.0078250 1.0078250 NucSpn= 2 0 0 0 0 0 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 1 1 1 1 1 1 1 14 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 NucSpn= 1 1 1 1 1 1 1 1 1 2 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 12 12 16 12 12 12 16 16 1 1 AtmWgt= 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 1 1 14 12 12 16 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 NucSpn= 1 1 1 1 2 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 14 12 12 14 1 1 1 1 1 1 AtmWgt= 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 2 0 0 2 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 14 12 12 16 12 12 12 1 1 AtmWgt= 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 NucSpn= 1 2 0 0 0 0 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 1 1 1 1 1 1 1 14 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 NucSpn= 1 1 1 1 1 1 1 2 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 16 12 1 1 1 1 1 14 12 12 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 NucSpn= 0 0 1 1 1 1 1 2 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 16 12 12 12 12 12 12 12 1 1 AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 Atom 91 92 93 94 95 96 97 98 99 100 IAtWgt= 1 1 1 1 1 1 1 14 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 NucSpn= 1 1 1 1 1 1 1 2 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 Atom 101 102 103 104 105 106 107 108 109 110 IAtWgt= 16 1 1 1 14 12 12 16 12 16 AtmWgt= 15.9949146 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 NucSpn= 0 1 1 1 2 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 111 112 113 114 115 116 117 118 119 120 IAtWgt= 1 1 1 1 1 14 12 12 16 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 NucSpn= 1 1 1 1 1 2 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 Atom 121 122 123 124 125 126 127 128 129 130 IAtWgt= 12 12 16 16 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 131 132 133 134 135 136 137 138 139 140 IAtWgt= 14 12 12 16 12 12 16 16 1 1 AtmWgt= 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 NucSpn= 2 0 0 0 0 0 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 Atom 141 142 143 144 145 146 147 148 149 150 IAtWgt= 1 1 14 12 12 16 12 12 12 12 AtmWgt= 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 2 0 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 151 152 153 154 155 156 157 158 159 160 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 161 162 163 164 165 166 167 168 169 170 IAtWgt= 1 14 12 12 16 12 12 12 16 16 AtmWgt= 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 NucSpn= 1 2 0 0 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 171 172 173 174 175 176 177 178 179 180 IAtWgt= 1 1 1 1 1 1 14 12 12 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 NucSpn= 1 1 1 1 1 1 2 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 Atom 181 182 183 184 185 186 187 188 189 190 IAtWgt= 12 12 16 14 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 2 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 191 192 193 194 195 196 197 198 199 200 IAtWgt= 14 12 12 16 12 16 12 1 1 1 AtmWgt= 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 2 0 0 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 201 202 203 204 205 206 207 208 209 210 IAtWgt= 1 1 1 1 14 12 12 16 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 NucSpn= 1 1 1 1 2 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 211 212 213 214 215 216 217 218 219 220 IAtWgt= 12 12 1 1 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 221 222 223 224 225 226 227 228 229 230 IAtWgt= 1 1 1 14 12 12 16 12 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 NucSpn= 1 1 1 2 0 0 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 Atom 231 232 233 234 235 236 237 238 239 240 IAtWgt= 1 1 1 14 12 12 16 12 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 1 2 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 241 242 243 244 245 246 247 248 249 250 IAtWgt= 12 14 1 1 1 1 1 1 1 1 AtmWgt= 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 2 1 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 251 252 253 254 255 256 257 258 259 260 IAtWgt= 1 1 1 1 1 14 12 12 16 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 NucSpn= 1 1 1 1 1 2 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 Atom 261 262 263 264 265 266 267 268 269 270 IAtWgt= 12 32 12 1 1 1 1 1 1 1 AtmWgt= 12.0000000 31.9720718 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 271 272 273 274 275 276 277 278 279 280 IAtWgt= 1 1 14 12 12 16 12 12 16 16 AtmWgt= 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 15.9949146 NucSpn= 1 1 2 0 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 281 282 283 284 285 286 287 288 289 290 IAtWgt= 1 1 1 1 14 12 12 16 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 NucSpn= 1 1 1 1 2 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 291 292 293 294 295 296 297 298 299 300 IAtWgt= 16 16 1 1 1 1 14 12 12 16 AtmWgt= 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 NucSpn= 0 0 1 1 1 1 2 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 Atom 301 302 303 304 305 306 307 308 309 310 IAtWgt= 1 1 1 14 12 12 16 12 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 1 2 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 311 312 313 314 315 316 317 318 319 320 IAtWgt= 16 14 1 1 1 1 1 1 1 1 AtmWgt= 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 2 1 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 321 322 323 324 325 326 327 328 329 330 IAtWgt= 14 12 12 16 12 12 12 12 1 1 AtmWgt= 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 NucSpn= 2 0 0 0 0 0 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 Atom 331 332 333 334 335 336 337 338 339 340 IAtWgt= 1 1 1 1 1 1 1 1 1 14 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 NucSpn= 1 1 1 1 1 1 1 1 1 2 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 Atom 341 342 343 344 345 346 347 348 349 350 IAtWgt= 12 12 16 12 12 16 16 1 1 1 AtmWgt= 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 351 352 353 354 355 356 357 358 359 360 IAtWgt= 1 14 12 12 16 1 1 1 14 12 AtmWgt= 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 NucSpn= 1 2 0 0 0 1 1 1 2 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 NMagM= 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 Atom 361 362 363 364 365 366 367 368 369 370 IAtWgt= 12 16 12 12 12 12 1 1 1 1 AtmWgt= 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 Atom 371 372 373 374 375 376 377 378 379 380 IAtWgt= 1 1 1 1 1 1 1 14 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 NucSpn= 1 1 1 1 1 1 1 2 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 Atom 381 382 383 384 385 386 387 388 389 390 IAtWgt= 16 12 1 1 1 1 1 14 12 12 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 NucSpn= 0 0 1 1 1 1 1 2 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 Atom 391 392 393 394 395 396 397 398 399 400 IAtWgt= 16 12 12 12 12 12 12 12 1 1 AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 Atom 401 402 403 404 405 406 407 408 409 410 IAtWgt= 1 1 1 1 1 1 1 14 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 NucSpn= 1 1 1 1 1 1 1 2 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 Atom 411 412 413 414 415 416 417 418 419 420 IAtWgt= 16 1 1 1 14 12 12 16 12 1 AtmWgt= 15.9949146 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 NucSpn= 0 1 1 1 2 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 Atom 421 422 423 424 425 426 427 428 429 430 IAtWgt= 1 1 1 1 14 12 12 16 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 NucSpn= 1 1 1 1 2 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 431 432 433 434 435 436 437 438 439 440 IAtWgt= 12 12 1 1 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 441 442 443 444 445 446 447 448 449 450 IAtWgt= 1 1 1 14 12 12 16 12 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 1 2 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 451 452 453 454 455 456 457 458 459 460 IAtWgt= 16 14 1 1 1 1 1 1 1 1 AtmWgt= 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 2 1 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 461 462 463 464 465 466 467 468 469 470 IAtWgt= 14 12 12 16 12 12 12 12 1 1 AtmWgt= 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 NucSpn= 2 0 0 0 0 0 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 Atom 471 472 473 474 475 476 477 478 479 480 IAtWgt= 1 1 1 1 1 1 1 1 1 14 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 NucSpn= 1 1 1 1 1 1 1 1 1 2 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 Atom 481 482 483 484 485 486 487 488 489 490 IAtWgt= 12 12 16 12 12 16 16 1 1 1 AtmWgt= 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 491 492 493 494 495 496 497 498 499 500 IAtWgt= 1 14 12 12 16 1 1 1 14 12 AtmWgt= 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 NucSpn= 1 2 0 0 0 1 1 1 2 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 NMagM= 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 Atom 501 502 503 504 505 506 507 508 509 510 IAtWgt= 12 16 12 12 16 16 1 1 1 1 AtmWgt= 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 Atom 511 512 513 514 515 516 517 518 519 520 IAtWgt= 14 12 12 16 1 1 1 14 12 12 AtmWgt= 14.0030740 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 NucSpn= 2 0 0 0 1 1 1 2 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 Atom 521 522 523 524 525 526 527 528 529 530 IAtWgt= 16 12 12 16 14 1 1 1 1 1 AtmWgt= 15.9949146 12.0000000 12.0000000 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 2 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 531 532 533 534 535 536 537 538 539 540 IAtWgt= 1 14 12 12 16 12 12 12 12 1 AtmWgt= 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 1 2 0 0 0 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 Atom 541 542 543 544 545 546 547 548 549 550 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 551 552 553 554 555 556 557 558 559 560 IAtWgt= 14 12 12 16 12 12 12 12 1 1 AtmWgt= 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 NucSpn= 2 0 0 0 0 0 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 Atom 561 562 563 564 565 566 567 568 569 570 IAtWgt= 1 1 1 1 1 1 1 1 1 14 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 NucSpn= 1 1 1 1 1 1 1 1 1 2 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 Atom 571 572 573 574 575 576 577 578 579 580 IAtWgt= 12 12 16 12 12 12 16 14 1 1 AtmWgt= 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 0 2 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 Atom 581 582 583 584 585 586 587 588 589 590 IAtWgt= 1 1 1 1 1 1 14 12 12 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 NucSpn= 1 1 1 1 1 1 2 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 Atom 591 592 593 594 595 596 597 598 599 600 IAtWgt= 12 12 12 12 12 12 12 16 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 Atom 601 602 603 604 605 606 607 608 609 610 IAtWgt= 1 1 1 1 1 1 1 14 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 NucSpn= 1 1 1 1 1 1 1 2 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 Atom 611 612 613 614 615 616 617 618 619 620 IAtWgt= 16 12 12 16 14 1 1 1 1 1 AtmWgt= 15.9949146 12.0000000 12.0000000 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 2 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 621 622 623 624 625 626 627 628 629 630 IAtWgt= 1 14 12 12 16 12 1 1 1 1 AtmWgt= 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 2 0 0 0 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 Atom 631 632 633 634 635 636 637 638 639 640 IAtWgt= 1 14 12 12 16 12 1 1 1 1 AtmWgt= 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 2 0 0 0 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 Atom 641 642 643 644 645 646 647 648 649 650 IAtWgt= 1 14 12 12 16 12 12 12 16 16 AtmWgt= 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 NucSpn= 1 2 0 0 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 651 652 653 654 655 656 657 658 659 660 IAtWgt= 1 1 1 1 1 1 1 14 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 NucSpn= 1 1 1 1 1 1 1 2 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 Atom 661 662 663 664 665 666 667 668 669 670 IAtWgt= 16 1 1 1 14 12 12 16 12 12 AtmWgt= 15.9949146 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 NucSpn= 0 1 1 1 2 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 671 672 673 674 675 676 677 678 679 680 IAtWgt= 16 16 1 1 1 1 14 12 12 16 AtmWgt= 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 NucSpn= 0 0 1 1 1 1 2 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 Atom 681 682 683 684 685 686 687 688 689 690 IAtWgt= 12 12 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 691 692 693 694 695 696 697 698 699 700 IAtWgt= 1 1 1 1 1 14 12 12 16 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 NucSpn= 1 1 1 1 1 2 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 Atom 701 702 703 704 705 706 707 708 709 710 IAtWgt= 16 12 1 1 1 1 1 1 1 14 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 NucSpn= 0 0 1 1 1 1 1 1 1 2 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 Atom 711 712 713 714 715 716 717 718 719 720 IAtWgt= 12 12 16 1 1 1 14 12 12 16 AtmWgt= 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 NucSpn= 0 0 0 1 1 1 2 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 Atom 721 722 723 724 725 726 727 728 729 730 IAtWgt= 12 12 12 14 12 14 14 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 2 0 2 2 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.4037610 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 Atom 731 732 733 734 735 736 737 738 739 740 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 741 742 743 744 745 746 747 748 749 750 IAtWgt= 14 12 12 16 12 12 16 16 1 1 AtmWgt= 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 NucSpn= 2 0 0 0 0 0 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 Atom 751 752 753 754 755 756 757 758 759 760 IAtWgt= 1 1 14 12 12 16 12 12 12 1 AtmWgt= 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 1 1 2 0 0 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 Atom 761 762 763 764 765 766 767 768 769 770 IAtWgt= 1 1 1 1 1 1 14 12 12 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 NucSpn= 1 1 1 1 1 1 2 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 Atom 771 772 773 774 775 776 777 778 779 780 IAtWgt= 12 12 12 12 14 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 2 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 781 782 783 784 785 786 787 788 789 790 IAtWgt= 1 1 1 1 1 1 1 1 14 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 NucSpn= 1 1 1 1 1 1 1 1 2 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 Atom 791 792 793 794 795 796 797 798 799 800 IAtWgt= 12 16 12 12 12 16 14 1 1 1 AtmWgt= 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 2 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 Atom 801 802 803 804 805 806 807 808 809 810 IAtWgt= 1 1 1 1 1 14 12 12 16 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 NucSpn= 1 1 1 1 1 2 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 Atom 811 812 813 814 815 816 817 818 819 820 IAtWgt= 12 12 1 1 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 821 822 823 824 825 826 827 828 829 830 IAtWgt= 1 14 12 12 16 12 12 12 12 1 AtmWgt= 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 1 2 0 0 0 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 Atom 831 832 833 834 835 836 837 838 839 840 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 841 842 843 844 845 846 847 848 849 850 IAtWgt= 14 12 12 16 1 1 1 14 12 12 AtmWgt= 14.0030740 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 NucSpn= 2 0 0 0 1 1 1 2 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 Atom 851 852 853 854 855 856 857 858 859 860 IAtWgt= 16 12 12 12 12 14 1 1 1 1 AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 2 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 Atom 861 862 863 864 865 866 867 868 869 870 IAtWgt= 1 1 1 1 1 1 1 1 1 14 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 NucSpn= 1 1 1 1 1 1 1 1 1 2 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 Atom 871 872 873 874 875 876 877 878 879 880 IAtWgt= 12 12 16 12 12 16 14 1 1 1 AtmWgt= 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 2 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 Atom 881 882 883 884 885 886 887 888 889 890 IAtWgt= 1 1 1 14 12 12 16 12 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 1 2 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 891 892 893 894 895 896 897 898 899 900 IAtWgt= 12 12 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 901 902 903 904 905 906 907 908 909 910 IAtWgt= 1 1 1 14 12 12 16 12 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 1 2 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 911 912 913 914 915 916 917 918 919 920 IAtWgt= 12 12 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 921 922 923 924 925 926 927 928 929 930 IAtWgt= 1 1 1 14 12 12 16 12 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 1 2 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 931 932 933 934 935 936 937 938 939 940 IAtWgt= 12 14 1 1 1 1 1 1 1 1 AtmWgt= 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 2 1 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 941 942 943 944 945 946 947 948 949 950 IAtWgt= 1 1 1 1 1 14 12 12 16 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 NucSpn= 1 1 1 1 1 2 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 Atom 951 952 953 954 955 956 957 958 959 960 IAtWgt= 12 16 16 1 1 1 1 14 12 12 AtmWgt= 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 NucSpn= 0 0 0 1 1 1 1 2 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 Atom 961 962 963 964 965 966 967 968 969 970 IAtWgt= 16 12 12 12 1 1 1 1 1 1 AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 971 972 973 974 975 976 977 978 979 980 IAtWgt= 1 1 1 14 12 12 16 12 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 NucSpn= 1 1 1 2 0 0 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 Atom 981 982 983 984 985 986 987 988 989 990 IAtWgt= 1 1 1 14 12 12 16 12 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 1 2 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 991 992 993 994 995 996 997 998 999 1000 IAtWgt= 1 1 1 1 1 1 1 14 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 NucSpn= 1 1 1 1 1 1 1 2 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 Atom 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 IAtWgt= 16 12 32 1 1 1 1 14 12 12 AtmWgt= 15.9949146 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 NucSpn= 0 0 0 1 1 1 1 2 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 Atom 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 IAtWgt= 16 12 16 12 1 1 1 1 1 1 AtmWgt= 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 IAtWgt= 1 14 12 12 16 12 12 16 16 1 AtmWgt= 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 NucSpn= 1 2 0 0 0 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 Atom 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 IAtWgt= 1 1 1 14 12 12 16 12 16 1 AtmWgt= 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 1.0078250 NucSpn= 1 1 1 2 0 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 Atom 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 IAtWgt= 1 1 1 1 14 12 12 16 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 NucSpn= 1 1 1 1 2 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 IAtWgt= 12 1 1 1 1 1 1 1 14 12 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 NucSpn= 0 1 1 1 1 1 1 1 2 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 Atom 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 IAtWgt= 12 16 12 12 12 16 16 1 1 1 AtmWgt= 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 IAtWgt= 1 1 1 14 12 12 16 12 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 1 2 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 IAtWgt= 12 12 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 IAtWgt= 1 1 1 14 12 12 16 12 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 1 2 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 IAtWgt= 12 12 12 12 16 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 IAtWgt= 1 1 1 1 14 12 12 16 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 NucSpn= 1 1 1 1 2 0 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 Atom 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 IAtWgt= 1 14 12 12 16 12 12 12 12 14 AtmWgt= 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 NucSpn= 1 2 0 0 0 0 0 0 0 2 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 NMagM= 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 Atom 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 IAtWgt= 1 1 1 14 12 12 16 12 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 1 2 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 IAtWgt= 12 12 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 IAtWgt= 1 1 1 14 12 12 16 12 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 1 2 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 IAtWgt= 12 14 1 1 1 1 1 1 1 1 AtmWgt= 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 2 1 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 IAtWgt= 1 1 1 1 1 14 12 12 16 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 NucSpn= 1 1 1 1 1 2 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 Atom 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 IAtWgt= 12 12 16 16 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 IAtWgt= 14 12 12 16 1 1 1 14 12 12 AtmWgt= 14.0030740 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 NucSpn= 2 0 0 0 1 1 1 2 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 Atom 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 IAtWgt= 16 12 12 12 1 1 1 1 1 1 AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 IAtWgt= 1 1 1 14 12 12 16 12 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 NucSpn= 1 1 1 2 0 0 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 Atom 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 IAtWgt= 1 1 1 14 12 12 16 12 16 1 AtmWgt= 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 1.0078250 NucSpn= 1 1 1 2 0 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 Atom 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 IAtWgt= 1 1 1 1 14 12 12 16 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 NucSpn= 1 1 1 1 2 0 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 Atom 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 IAtWgt= 1 14 12 12 16 12 12 16 14 1 AtmWgt= 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 14.0030740 1.0078250 NucSpn= 1 2 0 0 0 0 0 0 2 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 NMagM= 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 Atom 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 IAtWgt= 1 1 1 1 1 14 12 12 16 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 NucSpn= 1 1 1 1 1 2 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 Atom 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 IAtWgt= 12 12 12 1 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 IAtWgt= 1 1 1 1 14 12 12 16 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 NucSpn= 1 1 1 1 2 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 IAtWgt= 16 14 1 1 1 1 1 1 14 12 AtmWgt= 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 NucSpn= 0 2 1 1 1 1 1 1 2 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 NMagM= 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 Atom 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 IAtWgt= 12 16 12 16 12 1 1 1 1 1 AtmWgt= 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 IAtWgt= 1 1 14 12 12 16 12 12 32 12 AtmWgt= 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 31.9720718 12.0000000 NucSpn= 1 1 2 0 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 IAtWgt= 1 1 1 1 1 1 1 1 1 14 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 NucSpn= 1 1 1 1 1 1 1 1 1 2 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 Atom 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340 IAtWgt= 12 12 16 12 12 12 12 12 12 12 AtmWgt= 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 1341 1342 1343 1344 1345 1346 1347 1348 1349 1350 IAtWgt= 1 1 1 1 1 1 1 1 1 14 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 NucSpn= 1 1 1 1 1 1 1 1 1 2 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 Atom 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 IAtWgt= 12 12 16 12 12 12 16 16 1 1 AtmWgt= 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 Atom 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370 IAtWgt= 1 1 1 1 14 12 12 16 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 NucSpn= 1 1 1 1 2 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 1371 1372 1373 1374 1375 1376 1377 1378 1379 1380 IAtWgt= 12 12 12 12 12 16 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 Atom 1381 1382 1383 1384 1385 1386 1387 1388 1389 1390 IAtWgt= 1 1 1 1 1 14 12 12 16 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 NucSpn= 1 1 1 1 1 2 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 Atom 1391 1392 1393 1394 1395 1396 1397 1398 1399 1400 IAtWgt= 16 12 1 1 1 1 1 1 1 14 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 NucSpn= 0 0 1 1 1 1 1 1 1 2 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 Atom 1401 1402 1403 1404 1405 1406 1407 1408 1409 1410 IAtWgt= 12 12 16 12 12 12 12 12 12 12 AtmWgt= 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 1411 1412 1413 1414 1415 1416 1417 1418 1419 1420 IAtWgt= 1 1 1 1 1 1 1 1 1 14 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 NucSpn= 1 1 1 1 1 1 1 1 1 2 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 Atom 1421 1422 1423 1424 1425 1426 1427 1428 1429 1430 IAtWgt= 12 12 16 12 12 16 16 1 1 1 AtmWgt= 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 IAtWgt= 1 14 12 12 16 12 12 12 12 12 AtmWgt= 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 1 2 0 0 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 IAtWgt= 12 12 16 1 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460 IAtWgt= 1 1 14 12 12 16 12 12 12 16 AtmWgt= 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 15.9949146 NucSpn= 1 1 2 0 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470 IAtWgt= 14 1 1 1 1 1 1 1 1 14 AtmWgt= 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 NucSpn= 2 1 1 1 1 1 1 1 1 2 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 NMagM= 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 Atom 1471 1472 1473 1474 1475 1476 1477 1478 1479 1480 IAtWgt= 12 12 16 12 12 32 12 1 1 1 AtmWgt= 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 31.9720718 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 1481 1482 1483 1484 1485 1486 1487 1488 1489 1490 IAtWgt= 1 1 1 1 1 1 14 12 12 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 NucSpn= 1 1 1 1 1 1 2 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 Atom 1491 1492 1493 1494 1495 1496 1497 1498 1499 1500 IAtWgt= 12 16 12 1 1 1 1 1 1 1 AtmWgt= 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 1501 1502 1503 1504 1505 1506 1507 1508 1509 1510 IAtWgt= 14 12 12 16 12 12 12 1 1 1 AtmWgt= 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 2 0 0 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 1511 1512 1513 1514 1515 1516 1517 1518 1519 1520 IAtWgt= 1 1 1 1 14 12 12 16 12 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 NucSpn= 1 1 1 1 2 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 1521 1522 1523 1524 1525 1526 1527 1528 1529 1530 IAtWgt= 12 1 1 1 1 1 1 1 14 12 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 NucSpn= 0 1 1 1 1 1 1 1 2 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 Atom 1531 1532 1533 1534 1535 1536 1537 1538 1539 1540 IAtWgt= 12 16 12 12 12 12 14 1 1 1 AtmWgt= 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 2 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 Atom 1541 1542 1543 1544 1545 1546 1547 1548 1549 1550 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 1551 1552 1553 1554 1555 1556 1557 1558 1559 1560 IAtWgt= 14 12 12 16 12 12 12 1 1 1 AtmWgt= 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 2 0 0 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 1561 1562 1563 1564 1565 1566 1567 1568 1569 1570 IAtWgt= 1 1 1 1 1 1 14 12 12 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 NucSpn= 1 1 1 1 1 1 2 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 Atom 1571 1572 1573 1574 1575 1576 1577 1578 1579 1580 IAtWgt= 12 12 12 12 14 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 2 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 1581 1582 1583 1584 1585 1586 1587 1588 1589 1590 IAtWgt= 1 1 1 1 1 1 1 1 14 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 NucSpn= 1 1 1 1 1 1 1 1 2 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 Atom 1591 1592 1593 1594 1595 1596 1597 1598 1599 1600 IAtWgt= 12 16 12 12 12 1 1 1 1 1 AtmWgt= 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 1601 1602 1603 1604 1605 1606 1607 1608 1609 1610 IAtWgt= 1 1 1 1 14 12 12 16 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 NucSpn= 1 1 1 1 2 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 1611 1612 1613 1614 1615 1616 1617 1618 1619 1620 IAtWgt= 14 12 12 14 1 1 1 1 1 1 AtmWgt= 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 2 0 0 2 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 1621 1622 1623 1624 1625 1626 1627 1628 1629 1630 IAtWgt= 1 14 12 12 16 12 12 32 12 1 AtmWgt= 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 31.9720718 12.0000000 1.0078250 NucSpn= 1 2 0 0 0 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 Atom 1631 1632 1633 1634 1635 1636 1637 1638 1639 1640 IAtWgt= 1 1 1 1 1 1 1 1 14 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 NucSpn= 1 1 1 1 1 1 1 1 2 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 Atom 1641 1642 1643 1644 1645 1646 1647 1648 1649 1650 IAtWgt= 12 16 12 12 12 12 14 1 1 1 AtmWgt= 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 2 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 Atom 1651 1652 1653 1654 1655 1656 1657 1658 1659 1660 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 1661 1662 1663 1664 1665 1666 1667 1668 1669 1670 IAtWgt= 14 12 12 16 12 12 12 12 14 1 AtmWgt= 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 NucSpn= 2 0 0 0 0 0 0 0 2 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 Atom 1671 1672 1673 1674 1675 1676 1677 1678 1679 1680 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 1681 1682 1683 1684 1685 1686 1687 1688 1689 1690 IAtWgt= 1 1 14 12 12 16 12 1 1 1 AtmWgt= 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 2 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 1691 1692 1693 1694 1695 1696 1697 1698 1699 1700 IAtWgt= 1 1 14 12 12 16 12 12 12 12 AtmWgt= 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 2 0 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 1701 1702 1703 1704 1705 1706 1707 1708 1709 1710 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 1711 1712 1713 1714 1715 1716 1717 1718 1719 1720 IAtWgt= 1 14 12 12 16 12 16 1 1 1 AtmWgt= 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 NucSpn= 1 2 0 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 1721 1722 1723 1724 1725 1726 1727 1728 1729 1730 IAtWgt= 1 1 14 12 12 16 1 1 1 14 AtmWgt= 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 14.0030740 NucSpn= 1 1 2 0 0 0 1 1 1 2 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 NMagM= 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.4037610 Atom 1731 1732 1733 1734 1735 1736 1737 1738 1739 1740 IAtWgt= 12 12 16 12 12 16 16 1 1 1 AtmWgt= 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 1741 1742 1743 1744 1745 1746 1747 1748 1749 1750 IAtWgt= 1 14 12 12 16 12 16 1 1 1 AtmWgt= 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 NucSpn= 1 2 0 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 1751 1752 1753 1754 1755 1756 1757 1758 1759 1760 IAtWgt= 1 1 14 12 12 16 12 12 12 12 AtmWgt= 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 2 0 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 1761 1762 1763 1764 1765 1766 1767 1768 1769 1770 IAtWgt= 12 12 12 16 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 1771 1772 1773 1774 1775 1776 1777 1778 1779 1780 IAtWgt= 1 1 1 14 12 12 16 12 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 1 2 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 1781 1782 1783 1784 1785 1786 1787 1788 1789 1790 IAtWgt= 12 14 12 12 12 12 12 1 1 1 AtmWgt= 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 2 0 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 1791 1792 1793 1794 1795 1796 1797 1798 1799 1800 IAtWgt= 1 1 1 1 1 1 1 14 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 NucSpn= 1 1 1 1 1 1 1 2 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 Atom 1801 1802 1803 1804 1805 1806 1807 1808 1809 1810 IAtWgt= 16 12 12 12 1 1 1 1 1 1 AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 1811 1812 1813 1814 1815 1816 1817 1818 1819 1820 IAtWgt= 1 1 1 14 12 12 16 12 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 1 2 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 1821 1822 1823 1824 1825 1826 1827 1828 1829 1830 IAtWgt= 12 12 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 1831 1832 1833 1834 1835 1836 1837 1838 1839 1840 IAtWgt= 1 1 1 14 12 12 16 12 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 1 2 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 1841 1842 1843 1844 1845 1846 1847 1848 1849 1850 IAtWgt= 1 1 1 1 1 1 1 1 1 14 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 NucSpn= 1 1 1 1 1 1 1 1 1 2 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 Atom 1851 1852 1853 1854 1855 1856 1857 1858 1859 1860 IAtWgt= 12 12 16 12 12 12 12 14 1 1 AtmWgt= 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 0 2 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 Atom 1861 1862 1863 1864 1865 1866 1867 1868 1869 1870 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 1871 1872 1873 1874 1875 1876 1877 1878 1879 1880 IAtWgt= 1 14 12 12 16 12 12 12 14 12 AtmWgt= 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 NucSpn= 1 2 0 0 0 0 0 0 2 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 NMagM= 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.0000000 Atom 1881 1882 1883 1884 1885 1886 1887 1888 1889 1890 IAtWgt= 14 14 1 1 1 1 1 1 1 1 AtmWgt= 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 2 2 1 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 1891 1892 1893 1894 1895 1896 1897 1898 1899 1900 IAtWgt= 1 1 1 1 1 14 12 12 16 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 12.0000000 NucSpn= 1 1 1 1 1 2 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 Atom 1901 1902 1903 1904 1905 1906 1907 1908 1909 1910 IAtWgt= 12 12 16 1 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 IAtWgt= 1 1 12 16 12 12 12 12 12 12 AtmWgt= 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 0 0 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 IAtWgt= 12 12 16 1 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 1931 IAtWgt= 1 AtmWgt= 1.0078250 NucSpn= 1 AtZEff= 0.0000000 NQMom= 0.0000000 NMagM= 2.7928460 Generating MM parameters. I= 1 IAn= 7 Valence= 4. JB= 1 J= 2 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 9 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 3 J= 10 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 4 J= 11 IAn= 1 IBT= 1 Dist= 1.04D+00 I= 3 IAn= 6 Valence= 5. JB= 1 J= 4 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 20 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 2 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 20 IAn= 7 Valence= 4. JB= 1 J= 21 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 29 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 3 IAn= 6 IBT=22 Dist= 1.30D+00 I= 22 IAn= 6 Valence= 5. JB= 1 J= 23 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 35 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 21 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 26 IAn= 6 Valence= 5. JB= 1 J= 27 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 28 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 3 J= 25 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 35 IAn= 7 Valence= 4. JB= 1 J= 36 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 45 IAn= 1 IBT= 1 Dist= 9.79D-01 JB= 3 J= 22 IAn= 6 IBT=22 Dist= 1.31D+00 I= 37 IAn= 6 Valence= 5. JB= 1 J= 38 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 52 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 36 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 41 IAn= 7 Valence= 4. JB= 1 J= 43 IAn= 6 IBT=12 Dist= 1.35D+00 JB= 2 J= 49 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 40 IAn= 6 IBT= 1 Dist= 1.39D+00 I= 44 IAn= 7 Valence= 4. JB= 1 J= 1930 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 42 IAn= 6 IBT= 1 Dist= 1.39D+00 JB= 3 J= 43 IAn= 6 IBT=12 Dist= 1.34D+00 I= 52 IAn= 7 Valence= 4. JB= 1 J= 53 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 59 IAn= 1 IBT= 1 Dist= 9.75D-01 JB= 3 J= 37 IAn= 6 IBT=22 Dist= 1.31D+00 I= 54 IAn= 6 Valence= 5. JB= 1 J= 55 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 68 IAn= 7 IBT= 2 Dist= 1.30D+00 JB= 3 J= 53 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 68 IAn= 7 Valence= 4. JB= 1 J= 69 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 73 IAn= 1 IBT= 1 Dist= 9.77D-01 JB= 3 J= 54 IAn= 6 IBT= 2 Dist= 1.30D+00 I= 70 IAn= 6 Valence= 5. JB= 1 J= 71 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 78 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 69 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 78 IAn= 7 Valence= 4. JB= 1 J= 79 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 89 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 70 IAn= 6 IBT=22 Dist= 1.31D+00 I= 80 IAn= 6 Valence= 5. JB= 1 J= 81 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 98 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 79 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 98 IAn= 7 Valence= 4. JB= 1 J= 99 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 102 IAn= 1 IBT= 1 Dist= 9.79D-01 JB= 3 J= 80 IAn= 6 IBT=22 Dist= 1.31D+00 I= 100 IAn= 6 Valence= 5. JB= 1 J= 101 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 105 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 99 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 105 IAn= 7 Valence= 4. JB= 1 J= 106 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 111 IAn= 1 IBT= 1 Dist= 9.78D-01 JB= 3 J= 100 IAn= 6 IBT=22 Dist= 1.31D+00 I= 107 IAn= 6 Valence= 5. JB= 1 J= 108 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 116 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 106 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 116 IAn= 7 Valence= 4. JB= 1 J= 117 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 125 IAn= 1 IBT= 1 Dist= 9.79D-01 JB= 3 J= 107 IAn= 6 IBT=22 Dist= 1.30D+00 I= 118 IAn= 6 Valence= 5. JB= 1 J= 119 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 131 IAn= 7 IBT=22 Dist= 1.33D+00 JB= 3 J= 117 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 122 IAn= 6 Valence= 5. JB= 1 J= 123 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 124 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 3 J= 121 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 131 IAn= 7 Valence= 4. JB= 1 J= 132 IAn= 6 IBT= 1 Dist= 1.52D+00 JB= 2 J= 139 IAn= 1 IBT= 1 Dist= 9.78D-01 JB= 3 J= 118 IAn= 6 IBT=12 Dist= 1.33D+00 I= 133 IAn= 6 Valence= 5. JB= 1 J= 134 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 143 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 132 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 136 IAn= 6 Valence= 5. JB= 1 J= 137 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 138 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 3 J= 135 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 143 IAn= 7 Valence= 4. JB= 1 J= 144 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 151 IAn= 1 IBT= 1 Dist= 9.67D-01 JB= 3 J= 133 IAn= 6 IBT=22 Dist= 1.30D+00 I= 145 IAn= 6 Valence= 5. JB= 1 J= 146 IAn= 8 IBT= 2 Dist= 1.20D+00 JB= 2 J= 162 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 144 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 162 IAn= 7 Valence= 4. JB= 1 J= 163 IAn= 6 IBT= 1 Dist= 1.50D+00 JB= 2 J= 171 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 145 IAn= 6 IBT=22 Dist= 1.31D+00 I= 164 IAn= 6 Valence= 5. JB= 1 J= 165 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 177 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 163 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 168 IAn= 6 Valence= 5. JB= 1 J= 169 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 170 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 3 J= 167 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 177 IAn= 7 Valence= 4. JB= 1 J= 178 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 185 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 164 IAn= 6 IBT=22 Dist= 1.30D+00 I= 179 IAn= 6 Valence= 5. JB= 1 J= 180 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 191 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 178 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 182 IAn= 6 Valence= 5. JB= 1 J= 183 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 184 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 181 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 184 IAn= 7 Valence= 4. JB= 1 J= 189 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 2 J= 190 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 182 IAn= 6 IBT=22 Dist= 1.31D+00 I= 191 IAn= 7 Valence= 4. JB= 1 J= 192 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 198 IAn= 1 IBT= 1 Dist= 9.78D-01 JB= 3 J= 179 IAn= 6 IBT=22 Dist= 1.30D+00 I= 193 IAn= 6 Valence= 5. JB= 1 J= 194 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 205 IAn= 7 IBT= 2 Dist= 1.30D+00 JB= 3 J= 192 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 205 IAn= 7 Valence= 4. JB= 1 J= 206 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 213 IAn= 1 IBT= 1 Dist= 9.74D-01 JB= 3 J= 193 IAn= 6 IBT= 2 Dist= 1.30D+00 I= 207 IAn= 6 Valence= 5. JB= 1 J= 208 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 224 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 206 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 224 IAn= 7 Valence= 4. JB= 1 J= 225 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 229 IAn= 1 IBT= 1 Dist= 9.79D-01 JB= 3 J= 207 IAn= 6 IBT=22 Dist= 1.31D+00 I= 226 IAn= 6 Valence= 5. JB= 1 J= 227 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 234 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 225 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 234 IAn= 7 Valence= 4. JB= 1 J= 235 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 243 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 226 IAn= 6 IBT=22 Dist= 1.31D+00 I= 236 IAn= 6 Valence= 5. JB= 1 J= 237 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 256 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 235 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 242 IAn= 7 Valence= 4. JB= 1 J= 253 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 2 J= 254 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 3 J= 255 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 4 J= 241 IAn= 6 IBT= 1 Dist= 1.49D+00 I= 256 IAn= 7 Valence= 4. JB= 1 J= 257 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 264 IAn= 1 IBT= 1 Dist= 9.79D-01 JB= 3 J= 236 IAn= 6 IBT=22 Dist= 1.31D+00 I= 258 IAn= 6 Valence= 5. JB= 1 J= 259 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 273 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 257 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 273 IAn= 7 Valence= 4. JB= 1 J= 274 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 281 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 258 IAn= 6 IBT=22 Dist= 1.31D+00 I= 275 IAn= 6 Valence= 5. JB= 1 J= 276 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 285 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 274 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 278 IAn= 6 Valence= 5. JB= 1 J= 279 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 280 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 3 J= 277 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 285 IAn= 7 Valence= 4. JB= 1 J= 286 IAn= 6 IBT= 1 Dist= 1.50D+00 JB= 2 J= 293 IAn= 1 IBT= 1 Dist= 9.78D-01 JB= 3 J= 275 IAn= 6 IBT=22 Dist= 1.31D+00 I= 287 IAn= 6 Valence= 5. JB= 1 J= 288 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 297 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 286 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 290 IAn= 6 Valence= 5. JB= 1 J= 291 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 292 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 3 J= 289 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 297 IAn= 7 Valence= 4. JB= 1 J= 298 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 301 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 287 IAn= 6 IBT=22 Dist= 1.30D+00 I= 299 IAn= 6 Valence= 5. JB= 1 J= 300 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 304 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 298 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 304 IAn= 7 Valence= 4. JB= 1 J= 305 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 313 IAn= 1 IBT= 1 Dist= 9.71D-01 JB= 3 J= 299 IAn= 6 IBT=22 Dist= 1.31D+00 I= 306 IAn= 6 Valence= 5. JB= 1 J= 307 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 321 IAn= 7 IBT=22 Dist= 1.32D+00 JB= 3 J= 305 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 310 IAn= 6 Valence= 5. JB= 1 J= 311 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 312 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 309 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 312 IAn= 7 Valence= 4. JB= 1 J= 319 IAn= 1 IBT= 1 Dist= 9.79D-01 JB= 2 J= 320 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 310 IAn= 6 IBT=22 Dist= 1.30D+00 I= 321 IAn= 7 Valence= 4. JB= 1 J= 322 IAn= 6 IBT= 1 Dist= 1.50D+00 JB= 2 J= 329 IAn= 1 IBT= 1 Dist= 9.88D-01 JB= 3 J= 306 IAn= 6 IBT=22 Dist= 1.32D+00 I= 323 IAn= 6 Valence= 5. JB= 1 J= 324 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 340 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 322 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 340 IAn= 7 Valence= 4. JB= 1 J= 341 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 348 IAn= 1 IBT= 1 Dist= 9.78D-01 JB= 3 J= 323 IAn= 6 IBT=22 Dist= 1.30D+00 I= 342 IAn= 6 Valence= 5. JB= 1 J= 343 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 352 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 341 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 345 IAn= 6 Valence= 5. JB= 1 J= 346 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 347 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 3 J= 344 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 352 IAn= 7 Valence= 4. JB= 1 J= 353 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 356 IAn= 1 IBT= 1 Dist= 9.78D-01 JB= 3 J= 342 IAn= 6 IBT=22 Dist= 1.31D+00 I= 354 IAn= 6 Valence= 5. JB= 1 J= 355 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 359 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 353 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 359 IAn= 7 Valence= 4. JB= 1 J= 360 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 367 IAn= 1 IBT= 1 Dist= 9.73D-01 JB= 3 J= 354 IAn= 6 IBT=22 Dist= 1.30D+00 I= 361 IAn= 6 Valence= 5. JB= 1 J= 362 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 378 IAn= 7 IBT= 2 Dist= 1.29D+00 JB= 3 J= 360 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 378 IAn= 7 Valence= 4. JB= 1 J= 379 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 383 IAn= 1 IBT= 1 Dist= 9.75D-01 JB= 3 J= 361 IAn= 6 IBT= 2 Dist= 1.29D+00 I= 380 IAn= 6 Valence= 5. JB= 1 J= 381 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 388 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 379 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 388 IAn= 7 Valence= 4. JB= 1 J= 389 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 399 IAn= 1 IBT= 1 Dist= 9.78D-01 JB= 3 J= 380 IAn= 6 IBT=22 Dist= 1.31D+00 I= 390 IAn= 6 Valence= 5. JB= 1 J= 391 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 408 IAn= 7 IBT= 2 Dist= 1.30D+00 JB= 3 J= 389 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 408 IAn= 7 Valence= 4. JB= 1 J= 409 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 412 IAn= 1 IBT= 1 Dist= 9.77D-01 JB= 3 J= 390 IAn= 6 IBT= 2 Dist= 1.30D+00 I= 410 IAn= 6 Valence= 5. JB= 1 J= 411 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 415 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 409 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 415 IAn= 7 Valence= 4. JB= 1 J= 416 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 420 IAn= 1 IBT= 1 Dist= 9.82D-01 JB= 3 J= 410 IAn= 6 IBT=22 Dist= 1.30D+00 I= 417 IAn= 6 Valence= 5. JB= 1 J= 418 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 425 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 416 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 425 IAn= 7 Valence= 4. JB= 1 J= 426 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 433 IAn= 1 IBT= 1 Dist= 9.81D-01 JB= 3 J= 417 IAn= 6 IBT=22 Dist= 1.30D+00 I= 427 IAn= 6 Valence= 5. JB= 1 J= 428 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 444 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 426 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 444 IAn= 7 Valence= 4. JB= 1 J= 445 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 453 IAn= 1 IBT= 1 Dist= 9.77D-01 JB= 3 J= 427 IAn= 6 IBT=22 Dist= 1.30D+00 I= 446 IAn= 6 Valence= 5. JB= 1 J= 447 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 461 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 445 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 450 IAn= 6 Valence= 5. JB= 1 J= 451 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 452 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 449 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 452 IAn= 7 Valence= 4. JB= 1 J= 459 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 2 J= 460 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 450 IAn= 6 IBT=22 Dist= 1.31D+00 I= 461 IAn= 7 Valence= 4. JB= 1 J= 462 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 469 IAn= 1 IBT= 1 Dist= 9.79D-01 JB= 3 J= 446 IAn= 6 IBT=22 Dist= 1.30D+00 I= 463 IAn= 6 Valence= 5. JB= 1 J= 464 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 480 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 462 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 480 IAn= 7 Valence= 4. JB= 1 J= 481 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 488 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 463 IAn= 6 IBT=22 Dist= 1.30D+00 I= 482 IAn= 6 Valence= 5. JB= 1 J= 483 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 492 IAn= 7 IBT=22 Dist= 1.32D+00 JB= 3 J= 481 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 485 IAn= 6 Valence= 5. JB= 1 J= 486 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 487 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 3 J= 484 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 492 IAn= 7 Valence= 4. JB= 1 J= 493 IAn= 6 IBT= 1 Dist= 1.51D+00 JB= 2 J= 496 IAn= 1 IBT= 1 Dist= 9.71D-01 JB= 3 J= 482 IAn= 6 IBT=22 Dist= 1.32D+00 I= 494 IAn= 6 Valence= 5. JB= 1 J= 495 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 499 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 493 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 499 IAn= 7 Valence= 4. JB= 1 J= 500 IAn= 6 IBT= 1 Dist= 1.50D+00 JB= 2 J= 507 IAn= 1 IBT= 1 Dist= 9.79D-01 JB= 3 J= 494 IAn= 6 IBT=22 Dist= 1.30D+00 I= 501 IAn= 6 Valence= 5. JB= 1 J= 502 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 511 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 500 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 504 IAn= 6 Valence= 5. JB= 1 J= 505 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 506 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 3 J= 503 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 511 IAn= 7 Valence= 4. JB= 1 J= 512 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 515 IAn= 1 IBT= 1 Dist= 9.76D-01 JB= 3 J= 501 IAn= 6 IBT=22 Dist= 1.31D+00 I= 513 IAn= 6 Valence= 5. JB= 1 J= 514 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 518 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 512 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 518 IAn= 7 Valence= 4. JB= 1 J= 519 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 526 IAn= 1 IBT= 1 Dist= 9.86D-01 JB= 3 J= 513 IAn= 6 IBT=22 Dist= 1.31D+00 I= 520 IAn= 6 Valence= 5. JB= 1 J= 521 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 532 IAn= 7 IBT= 2 Dist= 1.30D+00 JB= 3 J= 519 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 523 IAn= 6 Valence= 5. JB= 1 J= 524 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 525 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 522 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 525 IAn= 7 Valence= 4. JB= 1 J= 530 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 2 J= 531 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 523 IAn= 6 IBT=22 Dist= 1.30D+00 I= 532 IAn= 7 Valence= 4. JB= 1 J= 533 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 540 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 520 IAn= 6 IBT= 2 Dist= 1.30D+00 I= 534 IAn= 6 Valence= 5. JB= 1 J= 535 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 551 IAn= 7 IBT= 2 Dist= 1.30D+00 JB= 3 J= 533 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 551 IAn= 7 Valence= 4. JB= 1 J= 552 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 559 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 534 IAn= 6 IBT= 2 Dist= 1.30D+00 I= 553 IAn= 6 Valence= 5. JB= 1 J= 554 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 570 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 552 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 570 IAn= 7 Valence= 4. JB= 1 J= 571 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 579 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 553 IAn= 6 IBT=22 Dist= 1.31D+00 I= 572 IAn= 6 Valence= 5. JB= 1 J= 573 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 587 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 571 IAn= 6 IBT= 1 Dist= 1.55D+00 I= 576 IAn= 6 Valence= 5. JB= 1 J= 577 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 578 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 575 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 578 IAn= 7 Valence= 4. JB= 1 J= 585 IAn= 1 IBT= 1 Dist= 9.76D-01 JB= 2 J= 586 IAn= 1 IBT= 1 Dist= 9.77D-01 JB= 3 J= 576 IAn= 6 IBT=22 Dist= 1.31D+00 I= 587 IAn= 7 Valence= 4. JB= 1 J= 588 IAn= 6 IBT= 1 Dist= 1.50D+00 JB= 2 J= 599 IAn= 1 IBT= 1 Dist= 9.76D-01 JB= 3 J= 572 IAn= 6 IBT=22 Dist= 1.31D+00 I= 589 IAn= 6 Valence= 5. JB= 1 J= 590 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 608 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 588 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 608 IAn= 7 Valence= 4. JB= 1 J= 609 IAn= 6 IBT= 1 Dist= 1.50D+00 JB= 2 J= 616 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 589 IAn= 6 IBT=22 Dist= 1.31D+00 I= 610 IAn= 6 Valence= 5. JB= 1 J= 611 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 622 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 609 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 613 IAn= 6 Valence= 5. JB= 1 J= 614 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 615 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 612 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 615 IAn= 7 Valence= 4. JB= 1 J= 620 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 2 J= 621 IAn= 1 IBT= 1 Dist= 9.76D-01 JB= 3 J= 613 IAn= 6 IBT=22 Dist= 1.30D+00 I= 622 IAn= 7 Valence= 4. JB= 1 J= 623 IAn= 6 IBT= 1 Dist= 1.50D+00 JB= 2 J= 627 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 610 IAn= 6 IBT=22 Dist= 1.31D+00 I= 624 IAn= 6 Valence= 5. JB= 1 J= 625 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 632 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 623 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 632 IAn= 7 Valence= 4. JB= 1 J= 633 IAn= 6 IBT= 1 Dist= 1.50D+00 JB= 2 J= 637 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 624 IAn= 6 IBT=22 Dist= 1.30D+00 I= 634 IAn= 6 Valence= 5. JB= 1 J= 635 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 642 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 633 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 642 IAn= 7 Valence= 4. JB= 1 J= 643 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 651 IAn= 1 IBT= 1 Dist= 9.78D-01 JB= 3 J= 634 IAn= 6 IBT=22 Dist= 1.30D+00 I= 644 IAn= 6 Valence= 5. JB= 1 J= 645 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 658 IAn= 7 IBT= 2 Dist= 1.30D+00 JB= 3 J= 643 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 658 IAn= 7 Valence= 4. JB= 1 J= 659 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 662 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 644 IAn= 6 IBT= 2 Dist= 1.30D+00 I= 660 IAn= 6 Valence= 5. JB= 1 J= 661 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 665 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 659 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 665 IAn= 7 Valence= 4. JB= 1 J= 666 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 673 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 660 IAn= 6 IBT=22 Dist= 1.31D+00 I= 667 IAn= 6 Valence= 5. JB= 1 J= 668 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 677 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 666 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 670 IAn= 6 Valence= 5. JB= 1 J= 671 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 672 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 3 J= 669 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 677 IAn= 7 Valence= 4. JB= 1 J= 678 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 685 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 667 IAn= 6 IBT=22 Dist= 1.31D+00 I= 679 IAn= 6 Valence= 5. JB= 1 J= 680 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 696 IAn= 7 IBT= 2 Dist= 1.30D+00 JB= 3 J= 678 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 696 IAn= 7 Valence= 4. JB= 1 J= 697 IAn= 6 IBT= 1 Dist= 1.50D+00 JB= 2 J= 703 IAn= 1 IBT= 1 Dist= 9.79D-01 JB= 3 J= 679 IAn= 6 IBT= 2 Dist= 1.30D+00 I= 698 IAn= 6 Valence= 5. JB= 1 J= 699 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 710 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 697 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 710 IAn= 7 Valence= 4. JB= 1 J= 711 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 714 IAn= 1 IBT= 1 Dist= 9.71D-01 JB= 3 J= 698 IAn= 6 IBT=22 Dist= 1.30D+00 I= 712 IAn= 6 Valence= 5. JB= 1 J= 713 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 717 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 711 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 717 IAn= 7 Valence= 4. JB= 1 J= 718 IAn= 6 IBT= 1 Dist= 1.50D+00 JB= 2 J= 728 IAn= 1 IBT= 1 Dist= 9.79D-01 JB= 3 J= 712 IAn= 6 IBT=22 Dist= 1.31D+00 I= 719 IAn= 6 Valence= 5. JB= 1 J= 720 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 741 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 718 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 724 IAn= 7 Valence= 4. JB= 1 J= 725 IAn= 6 IBT= 2 Dist= 1.31D+00 JB= 2 J= 736 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 723 IAn= 6 IBT= 1 Dist= 1.49D+00 I= 725 IAn= 6 Valence= 6. JB= 1 J= 726 IAn= 7 IBT= 2 Dist= 1.30D+00 JB= 2 J= 727 IAn= 7 IBT= 2 Dist= 1.30D+00 JB= 3 J= 724 IAn= 7 IBT= 2 Dist= 1.31D+00 I= 726 IAn= 7 Valence= 4. JB= 1 J= 737 IAn= 1 IBT= 1 Dist= 9.99D-01 JB= 2 J= 738 IAn= 1 IBT= 1 Dist= 9.98D-01 JB= 3 J= 725 IAn= 6 IBT= 2 Dist= 1.30D+00 I= 727 IAn= 7 Valence= 4. JB= 1 J= 739 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 740 IAn= 1 IBT= 1 Dist= 9.98D-01 JB= 3 J= 725 IAn= 6 IBT= 2 Dist= 1.30D+00 I= 741 IAn= 7 Valence= 4. JB= 1 J= 742 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 749 IAn= 1 IBT= 1 Dist= 9.76D-01 JB= 3 J= 719 IAn= 6 IBT=22 Dist= 1.30D+00 I= 743 IAn= 6 Valence= 5. JB= 1 J= 744 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 753 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 742 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 746 IAn= 6 Valence= 5. JB= 1 J= 747 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 748 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 3 J= 745 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 753 IAn= 7 Valence= 4. JB= 1 J= 754 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 759 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 3 J= 743 IAn= 6 IBT=22 Dist= 1.31D+00 I= 755 IAn= 6 Valence= 5. JB= 1 J= 756 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 767 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 754 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 767 IAn= 7 Valence= 4. JB= 1 J= 768 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 776 IAn= 1 IBT= 1 Dist= 9.78D-01 JB= 3 J= 755 IAn= 6 IBT=22 Dist= 1.30D+00 I= 769 IAn= 6 Valence= 5. JB= 1 J= 770 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 789 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 768 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 775 IAn= 7 Valence= 4. JB= 1 J= 786 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 2 J= 787 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 3 J= 788 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 4 J= 774 IAn= 6 IBT= 1 Dist= 1.49D+00 I= 789 IAn= 7 Valence= 4. JB= 1 J= 790 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 798 IAn= 1 IBT= 1 Dist= 9.79D-01 JB= 3 J= 769 IAn= 6 IBT=22 Dist= 1.30D+00 I= 791 IAn= 6 Valence= 5. JB= 1 J= 792 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 806 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 790 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 795 IAn= 6 Valence= 5. JB= 1 J= 796 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 797 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 794 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 797 IAn= 7 Valence= 4. JB= 1 J= 804 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 2 J= 805 IAn= 1 IBT= 1 Dist= 9.81D-01 JB= 3 J= 795 IAn= 6 IBT=22 Dist= 1.30D+00 I= 806 IAn= 7 Valence= 4. JB= 1 J= 807 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 813 IAn= 1 IBT= 1 Dist= 9.78D-01 JB= 3 J= 791 IAn= 6 IBT=22 Dist= 1.30D+00 I= 808 IAn= 6 Valence= 5. JB= 1 J= 809 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 822 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 807 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 822 IAn= 7 Valence= 4. JB= 1 J= 823 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 830 IAn= 1 IBT= 1 Dist= 9.77D-01 JB= 3 J= 808 IAn= 6 IBT=22 Dist= 1.31D+00 I= 824 IAn= 6 Valence= 5. JB= 1 J= 825 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 841 IAn= 7 IBT= 2 Dist= 1.30D+00 JB= 3 J= 823 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 841 IAn= 7 Valence= 4. JB= 1 J= 842 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 845 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 824 IAn= 6 IBT= 2 Dist= 1.30D+00 I= 843 IAn= 6 Valence= 5. JB= 1 J= 844 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 848 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 842 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 848 IAn= 7 Valence= 4. JB= 1 J= 849 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 857 IAn= 1 IBT= 1 Dist= 9.76D-01 JB= 3 J= 843 IAn= 6 IBT=22 Dist= 1.31D+00 I= 850 IAn= 6 Valence= 5. JB= 1 J= 851 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 870 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 849 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 856 IAn= 7 Valence= 4. JB= 1 J= 867 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 2 J= 868 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 3 J= 869 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 4 J= 855 IAn= 6 IBT= 1 Dist= 1.49D+00 I= 870 IAn= 7 Valence= 4. JB= 1 J= 871 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 878 IAn= 1 IBT= 1 Dist= 9.79D-01 JB= 3 J= 850 IAn= 6 IBT=22 Dist= 1.30D+00 I= 872 IAn= 6 Valence= 5. JB= 1 J= 873 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 884 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 871 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 875 IAn= 6 Valence= 5. JB= 1 J= 876 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 877 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 874 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 877 IAn= 7 Valence= 4. JB= 1 J= 882 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 2 J= 883 IAn= 1 IBT= 1 Dist= 9.81D-01 JB= 3 J= 875 IAn= 6 IBT=22 Dist= 1.30D+00 I= 884 IAn= 7 Valence= 4. JB= 1 J= 885 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 895 IAn= 1 IBT= 1 Dist= 9.81D-01 JB= 3 J= 872 IAn= 6 IBT=22 Dist= 1.30D+00 I= 886 IAn= 6 Valence= 5. JB= 1 J= 887 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 904 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 885 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 904 IAn= 7 Valence= 4. JB= 1 J= 905 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 915 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 886 IAn= 6 IBT=22 Dist= 1.30D+00 I= 906 IAn= 6 Valence= 5. JB= 1 J= 907 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 924 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 905 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 924 IAn= 7 Valence= 4. JB= 1 J= 925 IAn= 6 IBT= 1 Dist= 1.50D+00 JB= 2 J= 933 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 906 IAn= 6 IBT=22 Dist= 1.31D+00 I= 926 IAn= 6 Valence= 5. JB= 1 J= 927 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 946 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 925 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 932 IAn= 7 Valence= 4. JB= 1 J= 943 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 2 J= 944 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 3 J= 945 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 4 J= 931 IAn= 6 IBT= 1 Dist= 1.49D+00 I= 946 IAn= 7 Valence= 4. JB= 1 J= 947 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 954 IAn= 1 IBT= 1 Dist= 9.78D-01 JB= 3 J= 926 IAn= 6 IBT=22 Dist= 1.30D+00 I= 948 IAn= 6 Valence= 5. JB= 1 J= 949 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 958 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 947 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 951 IAn= 6 Valence= 5. JB= 1 J= 952 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 953 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 3 J= 950 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 958 IAn= 7 Valence= 4. JB= 1 J= 959 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 965 IAn= 1 IBT= 1 Dist= 9.81D-01 JB= 3 J= 948 IAn= 6 IBT=22 Dist= 1.31D+00 I= 960 IAn= 6 Valence= 5. JB= 1 J= 961 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 974 IAn= 7 IBT= 2 Dist= 1.30D+00 JB= 3 J= 959 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 974 IAn= 7 Valence= 4. JB= 1 J= 975 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 979 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 960 IAn= 6 IBT= 2 Dist= 1.30D+00 I= 976 IAn= 6 Valence= 5. JB= 1 J= 977 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 984 IAn= 7 IBT=22 Dist= 1.32D+00 JB= 3 J= 975 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 984 IAn= 7 Valence= 4. JB= 1 J= 985 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 990 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 3 J= 976 IAn= 6 IBT=22 Dist= 1.32D+00 I= 986 IAn= 6 Valence= 5. JB= 1 J= 987 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 998 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 985 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 998 IAn= 7 Valence= 4. JB= 1 J= 999 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1004 IAn= 1 IBT= 1 Dist= 9.77D-01 JB= 3 J= 986 IAn= 6 IBT=22 Dist= 1.31D+00 I= 1000 IAn= 6 Valence= 5. JB= 1 J= 1001 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1008 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 999 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1008 IAn= 7 Valence= 4. JB= 1 J= 1009 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1015 IAn= 1 IBT= 1 Dist= 9.83D-01 JB= 3 J= 1000 IAn= 6 IBT=22 Dist= 1.31D+00 I= 1010 IAn= 6 Valence= 5. JB= 1 J= 1011 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1022 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 1009 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1022 IAn= 7 Valence= 4. JB= 1 J= 1023 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1030 IAn= 1 IBT= 1 Dist= 9.78D-01 JB= 3 J= 1010 IAn= 6 IBT=22 Dist= 1.31D+00 I= 1024 IAn= 6 Valence= 5. JB= 1 J= 1025 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1034 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 1023 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1027 IAn= 6 Valence= 5. JB= 1 J= 1028 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1029 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 3 J= 1026 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1034 IAn= 7 Valence= 4. JB= 1 J= 1035 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1040 IAn= 1 IBT= 1 Dist= 9.78D-01 JB= 3 J= 1024 IAn= 6 IBT=22 Dist= 1.30D+00 I= 1036 IAn= 6 Valence= 5. JB= 1 J= 1037 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1045 IAn= 7 IBT=22 Dist= 1.32D+00 JB= 3 J= 1035 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 1045 IAn= 7 Valence= 4. JB= 1 J= 1046 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 1051 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 3 J= 1036 IAn= 6 IBT=22 Dist= 1.32D+00 I= 1047 IAn= 6 Valence= 5. JB= 1 J= 1048 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1059 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 1046 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 1059 IAn= 7 Valence= 4. JB= 1 J= 1060 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1068 IAn= 1 IBT= 1 Dist= 9.72D-01 JB= 3 J= 1047 IAn= 6 IBT=22 Dist= 1.31D+00 I= 1061 IAn= 6 Valence= 5. JB= 1 J= 1062 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1074 IAn= 7 IBT= 2 Dist= 1.30D+00 JB= 3 J= 1060 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1065 IAn= 6 Valence= 5. JB= 1 J= 1066 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1067 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 3 J= 1064 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1074 IAn= 7 Valence= 4. JB= 1 J= 1075 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1085 IAn= 1 IBT= 1 Dist= 9.78D-01 JB= 3 J= 1061 IAn= 6 IBT= 2 Dist= 1.30D+00 I= 1076 IAn= 6 Valence= 5. JB= 1 J= 1077 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1094 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 1075 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1094 IAn= 7 Valence= 4. JB= 1 J= 1095 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1106 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 1076 IAn= 6 IBT=22 Dist= 1.31D+00 I= 1096 IAn= 6 Valence= 5. JB= 1 J= 1097 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1115 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 1095 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1115 IAn= 7 Valence= 4. JB= 1 J= 1116 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1119 IAn= 1 IBT= 1 Dist= 9.77D-01 JB= 3 J= 1096 IAn= 6 IBT=22 Dist= 1.31D+00 I= 1117 IAn= 6 Valence= 5. JB= 1 J= 1118 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1122 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 1116 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1122 IAn= 7 Valence= 4. JB= 1 J= 1123 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1131 IAn= 1 IBT= 1 Dist= 9.86D-01 JB= 3 J= 1117 IAn= 6 IBT=22 Dist= 1.31D+00 I= 1124 IAn= 6 Valence= 5. JB= 1 J= 1125 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1144 IAn= 7 IBT= 2 Dist= 1.30D+00 JB= 3 J= 1123 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1130 IAn= 7 Valence= 4. JB= 1 J= 1141 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 2 J= 1142 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 3 J= 1143 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 4 J= 1129 IAn= 6 IBT= 1 Dist= 1.49D+00 I= 1144 IAn= 7 Valence= 4. JB= 1 J= 1145 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 1155 IAn= 1 IBT= 1 Dist= 9.70D-01 JB= 3 J= 1124 IAn= 6 IBT= 2 Dist= 1.30D+00 I= 1146 IAn= 6 Valence= 5. JB= 1 J= 1147 IAn= 8 IBT= 2 Dist= 1.20D+00 JB= 2 J= 1164 IAn= 7 IBT= 2 Dist= 1.30D+00 JB= 3 J= 1145 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1164 IAn= 7 Valence= 4. JB= 1 J= 1165 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 1173 IAn= 1 IBT= 1 Dist= 9.62D-01 JB= 3 J= 1146 IAn= 6 IBT= 2 Dist= 1.30D+00 I= 1166 IAn= 6 Valence= 5. JB= 1 J= 1167 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1186 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 1165 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1172 IAn= 7 Valence= 4. JB= 1 J= 1183 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 2 J= 1184 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 3 J= 1185 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 4 J= 1171 IAn= 6 IBT= 1 Dist= 1.49D+00 I= 1186 IAn= 7 Valence= 4. JB= 1 J= 1187 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1195 IAn= 1 IBT= 1 Dist= 9.87D-01 JB= 3 J= 1166 IAn= 6 IBT=22 Dist= 1.31D+00 I= 1188 IAn= 6 Valence= 5. JB= 1 J= 1189 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1201 IAn= 7 IBT= 2 Dist= 1.30D+00 JB= 3 J= 1187 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1192 IAn= 6 Valence= 5. JB= 1 J= 1193 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1194 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 3 J= 1191 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1201 IAn= 7 Valence= 4. JB= 1 J= 1202 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1205 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 1188 IAn= 6 IBT= 2 Dist= 1.30D+00 I= 1203 IAn= 6 Valence= 5. JB= 1 J= 1204 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1208 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 1202 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1208 IAn= 7 Valence= 4. JB= 1 J= 1209 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1215 IAn= 1 IBT= 1 Dist= 9.83D-01 JB= 3 J= 1203 IAn= 6 IBT=22 Dist= 1.30D+00 I= 1210 IAn= 6 Valence= 5. JB= 1 J= 1211 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1224 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 1209 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1224 IAn= 7 Valence= 4. JB= 1 J= 1225 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1229 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 1210 IAn= 6 IBT=22 Dist= 1.31D+00 I= 1226 IAn= 6 Valence= 5. JB= 1 J= 1227 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1234 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 1225 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1234 IAn= 7 Valence= 4. JB= 1 J= 1235 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1240 IAn= 1 IBT= 1 Dist= 9.78D-01 JB= 3 J= 1226 IAn= 6 IBT=22 Dist= 1.31D+00 I= 1236 IAn= 6 Valence= 5. JB= 1 J= 1237 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1245 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 1235 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1245 IAn= 7 Valence= 4. JB= 1 J= 1246 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1249 IAn= 1 IBT= 1 Dist= 9.79D-01 JB= 3 J= 1236 IAn= 6 IBT=22 Dist= 1.30D+00 I= 1247 IAn= 6 Valence= 5. JB= 1 J= 1248 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1252 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 1246 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1252 IAn= 7 Valence= 4. JB= 1 J= 1253 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1260 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 1247 IAn= 6 IBT=22 Dist= 1.30D+00 I= 1254 IAn= 6 Valence= 5. JB= 1 J= 1255 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1266 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 1253 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1257 IAn= 6 Valence= 5. JB= 1 J= 1258 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1259 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 1256 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1259 IAn= 7 Valence= 4. JB= 1 J= 1264 IAn= 1 IBT= 1 Dist= 9.81D-01 JB= 2 J= 1265 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 1257 IAn= 6 IBT=22 Dist= 1.30D+00 I= 1266 IAn= 7 Valence= 4. JB= 1 J= 1267 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1274 IAn= 1 IBT= 1 Dist= 9.81D-01 JB= 3 J= 1254 IAn= 6 IBT=22 Dist= 1.31D+00 I= 1268 IAn= 6 Valence= 5. JB= 1 J= 1269 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1285 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 1267 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1285 IAn= 7 Valence= 4. JB= 1 J= 1286 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1293 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 1268 IAn= 6 IBT=22 Dist= 1.30D+00 I= 1287 IAn= 6 Valence= 5. JB= 1 J= 1288 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1299 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 1286 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1290 IAn= 6 Valence= 5. JB= 1 J= 1291 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1292 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 1289 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1292 IAn= 7 Valence= 4. JB= 1 J= 1297 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 2 J= 1298 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 1290 IAn= 6 IBT=22 Dist= 1.30D+00 I= 1299 IAn= 7 Valence= 4. JB= 1 J= 1300 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1306 IAn= 1 IBT= 1 Dist= 9.84D-01 JB= 3 J= 1287 IAn= 6 IBT=22 Dist= 1.31D+00 I= 1301 IAn= 6 Valence= 5. JB= 1 J= 1302 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1313 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 1300 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1313 IAn= 7 Valence= 4. JB= 1 J= 1314 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1321 IAn= 1 IBT= 1 Dist= 9.81D-01 JB= 3 J= 1301 IAn= 6 IBT=22 Dist= 1.30D+00 I= 1315 IAn= 6 Valence= 5. JB= 1 J= 1316 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1330 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 1314 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1330 IAn= 7 Valence= 4. JB= 1 J= 1331 IAn= 6 IBT= 1 Dist= 1.50D+00 JB= 2 J= 1341 IAn= 1 IBT= 1 Dist= 9.86D-01 JB= 3 J= 1315 IAn= 6 IBT=22 Dist= 1.31D+00 I= 1332 IAn= 6 Valence= 5. JB= 1 J= 1333 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1350 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 1331 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1350 IAn= 7 Valence= 4. JB= 1 J= 1351 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1359 IAn= 1 IBT= 1 Dist= 9.78D-01 JB= 3 J= 1332 IAn= 6 IBT=22 Dist= 1.30D+00 I= 1352 IAn= 6 Valence= 5. JB= 1 J= 1353 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1365 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 1351 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1356 IAn= 6 Valence= 5. JB= 1 J= 1357 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1358 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 3 J= 1355 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1365 IAn= 7 Valence= 4. JB= 1 J= 1366 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1377 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 1352 IAn= 6 IBT=22 Dist= 1.30D+00 I= 1367 IAn= 6 Valence= 5. JB= 1 J= 1368 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1386 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 1366 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1386 IAn= 7 Valence= 4. JB= 1 J= 1387 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1393 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 1367 IAn= 6 IBT=22 Dist= 1.30D+00 I= 1388 IAn= 6 Valence= 5. JB= 1 J= 1389 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1400 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 1387 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1400 IAn= 7 Valence= 4. JB= 1 J= 1401 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1411 IAn= 1 IBT= 1 Dist= 9.83D-01 JB= 3 J= 1388 IAn= 6 IBT=22 Dist= 1.30D+00 I= 1402 IAn= 6 Valence= 5. JB= 1 J= 1403 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1420 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 1401 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1420 IAn= 7 Valence= 4. JB= 1 J= 1421 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1428 IAn= 1 IBT= 1 Dist= 9.79D-01 JB= 3 J= 1402 IAn= 6 IBT=22 Dist= 1.30D+00 I= 1422 IAn= 6 Valence= 5. JB= 1 J= 1423 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1432 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 1421 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1425 IAn= 6 Valence= 5. JB= 1 J= 1426 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1427 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 3 J= 1424 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1432 IAn= 7 Valence= 4. JB= 1 J= 1433 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1444 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 1422 IAn= 6 IBT=22 Dist= 1.30D+00 I= 1434 IAn= 6 Valence= 5. JB= 1 J= 1435 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1453 IAn= 7 IBT=22 Dist= 1.32D+00 JB= 3 J= 1433 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1453 IAn= 7 Valence= 4. JB= 1 J= 1454 IAn= 6 IBT= 1 Dist= 1.52D+00 JB= 2 J= 1462 IAn= 1 IBT= 1 Dist= 9.75D-01 JB= 3 J= 1434 IAn= 6 IBT=12 Dist= 1.32D+00 I= 1455 IAn= 6 Valence= 5. JB= 1 J= 1456 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1470 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 1454 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1459 IAn= 6 Valence= 5. JB= 1 J= 1460 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1461 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 1458 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1461 IAn= 7 Valence= 4. JB= 1 J= 1468 IAn= 1 IBT= 1 Dist= 9.79D-01 JB= 2 J= 1469 IAn= 1 IBT= 1 Dist= 9.79D-01 JB= 3 J= 1459 IAn= 6 IBT=22 Dist= 1.31D+00 I= 1470 IAn= 7 Valence= 4. JB= 1 J= 1471 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1478 IAn= 1 IBT= 1 Dist= 9.82D-01 JB= 3 J= 1455 IAn= 6 IBT=22 Dist= 1.30D+00 I= 1472 IAn= 6 Valence= 5. JB= 1 J= 1473 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1487 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 1471 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1487 IAn= 7 Valence= 4. JB= 1 J= 1488 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1494 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 1472 IAn= 6 IBT=22 Dist= 1.31D+00 I= 1489 IAn= 6 Valence= 5. JB= 1 J= 1490 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1501 IAn= 7 IBT=22 Dist= 1.32D+00 JB= 3 J= 1488 IAn= 6 IBT= 1 Dist= 1.54D+00 I= 1501 IAn= 7 Valence= 4. JB= 1 J= 1502 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 1507 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 3 J= 1489 IAn= 6 IBT=22 Dist= 1.32D+00 I= 1503 IAn= 6 Valence= 5. JB= 1 J= 1504 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1515 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 1502 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1515 IAn= 7 Valence= 4. JB= 1 J= 1516 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1522 IAn= 1 IBT= 1 Dist= 9.79D-01 JB= 3 J= 1503 IAn= 6 IBT=22 Dist= 1.30D+00 I= 1517 IAn= 6 Valence= 5. JB= 1 J= 1518 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1529 IAn= 7 IBT= 2 Dist= 1.30D+00 JB= 3 J= 1516 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1529 IAn= 7 Valence= 4. JB= 1 J= 1530 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 1538 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 1517 IAn= 6 IBT= 2 Dist= 1.30D+00 I= 1531 IAn= 6 Valence= 5. JB= 1 J= 1532 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1551 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 1530 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1537 IAn= 7 Valence= 4. JB= 1 J= 1548 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 2 J= 1549 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 3 J= 1550 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 4 J= 1536 IAn= 6 IBT= 1 Dist= 1.49D+00 I= 1551 IAn= 7 Valence= 4. JB= 1 J= 1552 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1558 IAn= 1 IBT= 1 Dist= 9.81D-01 JB= 3 J= 1531 IAn= 6 IBT=22 Dist= 1.31D+00 I= 1553 IAn= 6 Valence= 5. JB= 1 J= 1554 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1567 IAn= 7 IBT= 2 Dist= 1.30D+00 JB= 3 J= 1552 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1567 IAn= 7 Valence= 4. JB= 1 J= 1568 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 1576 IAn= 1 IBT= 1 Dist= 9.75D-01 JB= 3 J= 1553 IAn= 6 IBT= 2 Dist= 1.30D+00 I= 1569 IAn= 6 Valence= 5. JB= 1 J= 1570 IAn= 8 IBT= 2 Dist= 1.20D+00 JB= 2 J= 1589 IAn= 7 IBT= 2 Dist= 1.30D+00 JB= 3 J= 1568 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1575 IAn= 7 Valence= 4. JB= 1 J= 1586 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 2 J= 1587 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 3 J= 1588 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 4 J= 1574 IAn= 6 IBT= 1 Dist= 1.49D+00 I= 1589 IAn= 7 Valence= 4. JB= 1 J= 1590 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1596 IAn= 1 IBT= 1 Dist= 9.76D-01 JB= 3 J= 1569 IAn= 6 IBT= 2 Dist= 1.30D+00 I= 1591 IAn= 6 Valence= 5. JB= 1 J= 1592 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1605 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 1590 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1605 IAn= 7 Valence= 4. JB= 1 J= 1606 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1615 IAn= 1 IBT= 1 Dist= 9.88D-01 JB= 3 J= 1591 IAn= 6 IBT=22 Dist= 1.30D+00 I= 1607 IAn= 6 Valence= 5. JB= 1 J= 1608 IAn= 8 IBT= 2 Dist= 1.20D+00 JB= 2 J= 1622 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 1606 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1611 IAn= 7 Valence= 4. JB= 1 J= 1613 IAn= 6 IBT=12 Dist= 1.35D+00 JB= 2 J= 1619 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 1610 IAn= 6 IBT= 1 Dist= 1.39D+00 I= 1614 IAn= 7 Valence= 4. JB= 1 J= 1931 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 1612 IAn= 6 IBT= 1 Dist= 1.39D+00 JB= 3 J= 1613 IAn= 6 IBT=12 Dist= 1.34D+00 I= 1622 IAn= 7 Valence= 4. JB= 1 J= 1623 IAn= 6 IBT= 1 Dist= 1.50D+00 JB= 2 J= 1630 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 1607 IAn= 6 IBT=22 Dist= 1.31D+00 I= 1624 IAn= 6 Valence= 5. JB= 1 J= 1625 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1639 IAn= 7 IBT=22 Dist= 1.32D+00 JB= 3 J= 1623 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1639 IAn= 7 Valence= 4. JB= 1 J= 1640 IAn= 6 IBT= 1 Dist= 1.50D+00 JB= 2 J= 1648 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1624 IAn= 6 IBT=22 Dist= 1.32D+00 I= 1641 IAn= 6 Valence= 5. JB= 1 J= 1642 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1661 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 1640 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1647 IAn= 7 Valence= 4. JB= 1 J= 1658 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 2 J= 1659 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 3 J= 1660 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 4 J= 1646 IAn= 6 IBT= 1 Dist= 1.49D+00 I= 1661 IAn= 7 Valence= 4. JB= 1 J= 1662 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1670 IAn= 1 IBT= 1 Dist= 9.78D-01 JB= 3 J= 1641 IAn= 6 IBT=22 Dist= 1.30D+00 I= 1663 IAn= 6 Valence= 5. JB= 1 J= 1664 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1683 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 1662 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1669 IAn= 7 Valence= 4. JB= 1 J= 1680 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 2 J= 1681 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 3 J= 1682 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 4 J= 1668 IAn= 6 IBT= 1 Dist= 1.49D+00 I= 1683 IAn= 7 Valence= 4. JB= 1 J= 1684 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1688 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 1663 IAn= 6 IBT=22 Dist= 1.30D+00 I= 1685 IAn= 6 Valence= 5. JB= 1 J= 1686 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1693 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 1684 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1693 IAn= 7 Valence= 4. JB= 1 J= 1694 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1701 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 1685 IAn= 6 IBT=22 Dist= 1.31D+00 I= 1695 IAn= 6 Valence= 5. JB= 1 J= 1696 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1712 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 1694 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1712 IAn= 7 Valence= 4. JB= 1 J= 1713 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1718 IAn= 1 IBT= 1 Dist= 9.78D-01 JB= 3 J= 1695 IAn= 6 IBT=22 Dist= 1.30D+00 I= 1714 IAn= 6 Valence= 5. JB= 1 J= 1715 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1723 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 1713 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1723 IAn= 7 Valence= 4. JB= 1 J= 1724 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1727 IAn= 1 IBT= 1 Dist= 9.79D-01 JB= 3 J= 1714 IAn= 6 IBT=22 Dist= 1.31D+00 I= 1725 IAn= 6 Valence= 5. JB= 1 J= 1726 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1730 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 1724 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1730 IAn= 7 Valence= 4. JB= 1 J= 1731 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1738 IAn= 1 IBT= 1 Dist= 9.79D-01 JB= 3 J= 1725 IAn= 6 IBT=22 Dist= 1.31D+00 I= 1732 IAn= 6 Valence= 5. JB= 1 J= 1733 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1742 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 1731 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1735 IAn= 6 Valence= 5. JB= 1 J= 1736 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1737 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 3 J= 1734 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1742 IAn= 7 Valence= 4. JB= 1 J= 1743 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1748 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 1732 IAn= 6 IBT=22 Dist= 1.31D+00 I= 1744 IAn= 6 Valence= 5. JB= 1 J= 1745 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1753 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 1743 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1753 IAn= 7 Valence= 4. JB= 1 J= 1754 IAn= 6 IBT= 1 Dist= 1.50D+00 JB= 2 J= 1765 IAn= 1 IBT= 1 Dist= 9.81D-01 JB= 3 J= 1744 IAn= 6 IBT=22 Dist= 1.31D+00 I= 1755 IAn= 6 Valence= 5. JB= 1 J= 1756 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1774 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 1754 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1774 IAn= 7 Valence= 4. JB= 1 J= 1775 IAn= 6 IBT= 1 Dist= 1.48D+00 JB= 2 J= 1788 IAn= 1 IBT= 1 Dist= 9.75D-01 JB= 3 J= 1755 IAn= 6 IBT=22 Dist= 1.31D+00 I= 1776 IAn= 6 Valence= 5. JB= 1 J= 1777 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1798 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 1775 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1779 IAn= 6 Valence= 5. JB= 1 J= 1780 IAn= 6 IBT= 2 Dist= 1.34D+00 JB= 2 J= 1781 IAn= 6 IBT=12 Dist= 1.43D+00 JB= 3 J= 1778 IAn= 6 IBT= 1 Dist= 1.49D+00 I= 1781 IAn= 6 Valence= 5. JB= 1 J= 1783 IAn= 6 IBT=12 Dist= 1.41D+00 JB= 2 J= 1784 IAn= 6 IBT= 2 Dist= 1.37D+00 JB= 3 J= 1779 IAn= 6 IBT=12 Dist= 1.43D+00 I= 1782 IAn= 7 Valence= 4. JB= 1 J= 1783 IAn= 6 IBT=12 Dist= 1.38D+00 JB= 2 J= 1793 IAn= 1 IBT= 1 Dist= 9.78D-01 JB= 3 J= 1780 IAn= 6 IBT= 1 Dist= 1.39D+00 I= 1783 IAn= 6 Valence= 5. JB= 1 J= 1785 IAn= 6 IBT=12 Dist= 1.39D+00 JB= 2 J= 1781 IAn= 6 IBT=12 Dist= 1.41D+00 JB= 3 J= 1782 IAn= 7 IBT=12 Dist= 1.38D+00 I= 1784 IAn= 6 Valence= 5. JB= 1 J= 1786 IAn= 6 IBT=12 Dist= 1.40D+00 JB= 2 J= 1794 IAn= 1 IBT= 1 Dist= 1.07D+00 JB= 3 J= 1781 IAn= 6 IBT= 2 Dist= 1.37D+00 I= 1798 IAn= 7 Valence= 4. JB= 1 J= 1799 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1805 IAn= 1 IBT= 1 Dist= 9.74D-01 JB= 3 J= 1776 IAn= 6 IBT=22 Dist= 1.31D+00 I= 1800 IAn= 6 Valence= 5. JB= 1 J= 1801 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1814 IAn= 7 IBT=22 Dist= 1.30D+00 JB= 3 J= 1799 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1814 IAn= 7 Valence= 4. JB= 1 J= 1815 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1825 IAn= 1 IBT= 1 Dist= 9.73D-01 JB= 3 J= 1800 IAn= 6 IBT=22 Dist= 1.30D+00 I= 1816 IAn= 6 Valence= 5. JB= 1 J= 1817 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1834 IAn= 7 IBT= 2 Dist= 1.30D+00 JB= 3 J= 1815 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1834 IAn= 7 Valence= 4. JB= 1 J= 1835 IAn= 6 IBT= 1 Dist= 1.47D+00 JB= 2 J= 1841 IAn= 1 IBT= 1 Dist= 9.75D-01 JB= 3 J= 1816 IAn= 6 IBT= 2 Dist= 1.30D+00 I= 1836 IAn= 6 Valence= 5. JB= 1 J= 1837 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1850 IAn= 7 IBT= 2 Dist= 1.30D+00 JB= 3 J= 1835 IAn= 6 IBT= 1 Dist= 1.52D+00 I= 1850 IAn= 7 Valence= 4. JB= 1 J= 1851 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1859 IAn= 1 IBT= 1 Dist= 9.87D-01 JB= 3 J= 1836 IAn= 6 IBT= 2 Dist= 1.30D+00 I= 1852 IAn= 6 Valence= 5. JB= 1 J= 1853 IAn= 8 IBT= 2 Dist= 1.21D+00 JB= 2 J= 1872 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 1851 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1858 IAn= 7 Valence= 4. JB= 1 J= 1869 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 2 J= 1870 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 3 J= 1871 IAn= 1 IBT= 1 Dist= 1.04D+00 JB= 4 J= 1857 IAn= 6 IBT= 1 Dist= 1.49D+00 I= 1872 IAn= 7 Valence= 4. JB= 1 J= 1873 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1883 IAn= 1 IBT= 1 Dist= 9.84D-01 JB= 3 J= 1852 IAn= 6 IBT=22 Dist= 1.31D+00 I= 1874 IAn= 6 Valence= 5. JB= 1 J= 1875 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1896 IAn= 7 IBT=22 Dist= 1.31D+00 JB= 3 J= 1873 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1879 IAn= 7 Valence= 4. JB= 1 J= 1880 IAn= 6 IBT= 2 Dist= 1.31D+00 JB= 2 J= 1891 IAn= 1 IBT= 1 Dist= 9.80D-01 JB= 3 J= 1878 IAn= 6 IBT= 1 Dist= 1.49D+00 I= 1880 IAn= 6 Valence= 6. JB= 1 J= 1881 IAn= 7 IBT= 2 Dist= 1.30D+00 JB= 2 J= 1882 IAn= 7 IBT= 2 Dist= 1.31D+00 JB= 3 J= 1879 IAn= 7 IBT= 2 Dist= 1.31D+00 I= 1881 IAn= 7 Valence= 4. JB= 1 J= 1892 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 1893 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1880 IAn= 6 IBT= 2 Dist= 1.30D+00 I= 1882 IAn= 7 Valence= 4. JB= 1 J= 1894 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 2 J= 1895 IAn= 1 IBT= 1 Dist= 1.00D+00 JB= 3 J= 1880 IAn= 6 IBT= 2 Dist= 1.31D+00 I= 1896 IAn= 7 Valence= 4. JB= 1 J= 1897 IAn= 6 IBT= 1 Dist= 1.49D+00 JB= 2 J= 1904 IAn= 1 IBT= 1 Dist= 9.79D-01 JB= 3 J= 1874 IAn= 6 IBT=22 Dist= 1.31D+00 I= 1898 IAn= 6 Valence= 5. JB= 1 J= 1899 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 2 J= 1903 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 3 J= 1897 IAn= 6 IBT= 1 Dist= 1.53D+00 I= 1920 IAn= 6 Valence= 5. JB= 1 J= 1921 IAn= 6 IBT=12 Dist= 1.41D+00 JB= 2 J= 1923 IAn= 8 IBT= 2 Dist= 1.22D+00 JB= 3 J= 1919 IAn= 6 IBT=12 Dist= 1.41D+00 Read MM parameter file: Include all MM classes MM sanity checks: All charges sum to: -5.00000000 Charges of atoms sum to: -5.00000000 WARNING -- The following centers have non-zero partial charges, but zero Vanderwaals parameters. These centers can collapse onto other centers with non-zero charge Center Charge 115 0.427500 201 0.410200 706 0.410200 1018 0.410200 1044 0.427500 1244 0.427500 1309 0.410200 1396 0.410200 1497 0.410200 1525 0.410200 1722 0.427500 1752 0.427500 MMInit generated parameter data with length LenPar= 368090. Leave Link 101 at Tue Jul 28 10:11:38 2009, MaxMem= 104857600 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Stoichiometry C629H944N158O194S6 Framework group C1[X(C629H944N158O194S6)] Deg. of freedom 5787 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 20001020 -20.618765 -5.253031 -14.446876 2 6 20001001 -19.564644 -4.998410 -13.425039 3 6 20001002 -18.339882 -5.863180 -13.729210 4 8 20001024 -18.439597 -6.900361 -14.355384 5 6 20001001 -20.105458 -5.347886 -12.037285 6 6 20001001 -20.140839 -4.088295 -11.169020 7 16 20001026 -18.516435 -3.830425 -10.412896 8 6 20001001 -18.968828 -2.412024 -9.384707 9 1 20001029 -20.813431 -6.274134 -14.496898 10 1 20001029 -21.487931 -4.746366 -14.182813 11 1 20001029 -20.292279 -4.917101 -15.374946 12 1 20001038 -19.283162 -3.955994 -13.450739 13 1 20001034 -21.103829 -5.749911 -12.130710 14 1 20001034 -19.462449 -6.082860 -11.575165 15 1 20001035 -20.391844 -3.234859 -11.782749 16 1 20001035 -20.884328 -4.206006 -10.395218 17 1 20001035 -19.840021 -2.659466 -8.795154 18 1 20001035 -18.143988 -2.165472 -8.730373 19 1 20001035 -19.192144 -1.566725 -10.014504 20 7 20001014 -17.183935 -5.446036 -13.291232 21 6 20001001 -15.955046 -6.246586 -13.556458 22 6 20001002 -15.383263 -6.757541 -12.232015 23 8 20001024 -15.972190 -6.586146 -11.182732 24 6 20001001 -14.915600 -5.369488 -14.258890 25 6 20001001 -14.528429 -4.200570 -13.348766 26 6 20001002 -14.968409 -2.883152 -13.991103 27 8 20001025 -14.436541 -2.550263 -15.036964 28 8 20001025 -15.829664 -2.229745 -13.425551 29 1 20001029 -17.123771 -4.606842 -12.788924 30 1 20001035 -16.203125 -7.086211 -14.188506 31 1 20001034 -14.038231 -5.959797 -14.480463 32 1 20001034 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54 6 20001002 -11.746960 -4.766294 -8.656527 55 8 20001024 -10.853430 -4.980013 -9.449555 56 6 20001001 -11.647576 -6.446849 -6.806690 57 6 20001001 -11.475411 -5.358295 -5.746091 58 6 20001001 -12.352757 -7.654883 -6.184365 59 1 20001029 -12.427796 -7.896960 -8.759675 60 1 20001035 -13.433875 -5.539949 -7.580726 61 1 20001034 -10.678639 -6.744748 -7.177564 62 1 20001034 -12.129625 -4.530118 -5.970371 63 1 20001034 -11.724502 -5.760602 -4.774952 64 1 20001034 -10.451080 -5.017597 -5.741243 65 1 20001034 -13.416248 -7.469327 -6.144163 66 1 20001034 -12.163047 -8.532104 -6.784328 67 1 20001034 -11.978492 -7.814935 -5.184066 68 7 20001014 -12.119933 -3.558400 -8.363575 69 6 20001001 -11.452872 -2.382810 -8.996635 70 6 20001002 -10.209166 -2.003146 -8.196872 71 8 20001024 -10.226150 -2.015338 -6.980548 72 6 20001001 -12.416558 -1.197350 -8.982903 73 1 20001029 -12.848432 -3.421903 -7.726534 74 1 20001035 -11.178008 -2.617744 -10.013546 75 1 20001034 -13.057055 -1.267353 -8.115839 76 1 20001034 -11.851157 -0.276558 -8.937787 77 1 20001034 -13.016522 -1.208467 -9.877927 78 7 20001014 -9.134835 -1.636965 -8.851254 79 6 20001001 -7.930420 -1.235652 -8.077636 80 6 20001002 -8.303495 -0.022885 -7.234898 81 8 20001024 -8.345914 -0.090623 -6.022139 82 6 20001001 -6.764673 -0.873027 -8.995592 83 6 20001003 -5.450317 -1.159794 -8.283111 84 6 20001003 -5.400274 -1.315978 -6.878174 85 6 20001003 -4.277377 -1.275410 -9.032625 86 6 20001003 -4.186922 -1.584404 -6.248401 87 6 20001003 -3.064584 -1.544761 -8.391458 88 6 20001003 -3.024730 -1.698497 -7.000776 89 1 20001029 -9.132048 -1.609128 -9.831097 90 1 20001035 -7.634610 -2.047308 -7.430320 91 1 20001034 -6.821388 -1.462437 -9.898523 92 1 20001034 -6.815702 0.176108 -9.245123 93 1 20001033 -6.302868 -1.230514 -6.287509 94 1 20001033 -4.308276 -1.156961 -10.105138 95 1 20001033 -4.147694 -1.709105 -5.176602 96 1 20001033 -2.156477 -1.636105 -8.969956 97 1 20001033 -2.091108 -1.911126 -6.511116 98 7 20001014 -8.630779 1.080702 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121 6 20001001 -16.778068 1.384505 -2.269549 122 6 20001002 -17.515841 0.425237 -1.333639 123 8 20001025 -17.216145 -0.756740 -1.373827 124 8 20001025 -18.366745 0.888611 -0.592399 125 1 20001029 -13.722972 -0.092624 -4.032698 126 1 20001035 -15.374938 2.171936 -4.179945 127 1 20001034 -15.304601 -0.115822 -2.733583 128 1 20001034 -14.803216 1.032752 -1.494970 129 1 20001034 -16.793587 2.380840 -1.852702 130 1 20001034 -17.265906 1.389968 -3.232682 131 7 20001014 -13.571005 3.979232 -3.530136 132 6 20001001 -12.817238 5.150412 -2.931329 133 6 20001002 -12.018847 4.702689 -1.707283 134 8 20001024 -12.407176 4.940157 -0.579790 135 6 20001001 -13.813761 6.234084 -2.520081 136 6 20001002 -14.618960 6.672611 -3.744419 137 8 20001025 -15.374725 5.860984 -4.253467 138 8 20001025 -14.465152 7.811752 -4.152829 139 1 20001029 -13.853670 4.027117 -4.465464 140 1 20001035 -12.139026 5.551519 -3.669858 141 1 20001034 -14.482896 5.840519 -1.768296 142 1 20001034 -13.279052 7.081863 -2.119503 143 7 20001014 -10.934636 4.013378 -1.917551 144 6 20001001 -10.159342 3.507461 -0.771241 145 6 20001002 -9.807571 4.641333 0.174232 146 8 20001024 -10.251087 4.665601 1.292494 147 6 20001001 -8.859564 2.858769 -1.208732 148 6 20001001 -8.907508 2.269580 -2.623135 149 6 20001001 -8.535958 1.750774 -0.224655 150 6 20001001 -9.988869 1.204769 -2.709531 151 1 20001029 -10.651269 3.808973 -2.819755 152 1 20001035 -10.734465 2.780100 -0.237418 153 1 20001034 -8.110131 3.598279 -1.162835 154 1 20001034 -9.100912 3.048731 -3.340040 155 1 20001034 -7.952495 1.815270 -2.845565 156 1 20001034 -8.876070 2.041508 0.758049 157 1 20001034 -9.043260 0.849784 -0.522987 158 1 20001034 -7.472802 1.584980 -0.207978 159 1 20001034 -10.173618 0.796147 -1.727941 160 1 20001034 -10.895770 1.641974 -3.096524 161 1 20001034 -9.652781 0.421028 -3.368535 162 7 20001014 -8.970221 5.547600 -0.264807 163 6 20001001 -8.509066 6.673711 0.607462 164 6 20001002 -9.607795 7.161493 1.564269 165 8 20001024 -9.374679 7.329346 2.744987 166 6 20001001 -8.044593 7.842467 -0.266192 167 6 20001001 -9.165168 8.242926 -1.228848 168 6 20001002 -8.629168 9.251303 -2.247182 169 8 20001025 -7.439534 9.219251 -2.515698 170 8 20001025 -9.419033 10.038031 -2.744238 171 1 20001029 -8.606416 5.464389 -1.170864 172 1 20001035 -7.672688 6.316699 1.189189 173 1 20001034 -7.794389 8.683924 0.364792 174 1 20001034 -7.174667 7.545967 -0.832424 175 1 20001034 -9.526369 7.365967 -1.745901 176 1 20001034 -9.973685 8.692970 -0.673198 177 7 20001014 -10.796793 7.387546 1.078459 178 6 20001001 -11.882442 7.859319 1.987741 179 6 20001002 -12.171381 6.773437 3.029436 180 8 20001024 -12.256968 7.036885 4.212136 181 6 20001001 -13.151505 8.135786 1.176855 182 6 20001002 -13.705641 9.511949 1.552010 183 8 20001024 -12.957196 10.419031 1.858263 184 7 20001014 -14.996843 9.706142 1.543405 185 1 20001029 -10.975500 7.246807 0.125526 186 1 20001035 -11.567866 8.764518 2.486637 187 1 20001034 -12.917800 8.114468 0.121309 188 1 20001034 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20001001 -7.133519 3.402315 1.685837 212 6 20001001 -7.926434 1.805655 3.408905 213 1 20001029 -10.182231 5.232944 3.255453 214 1 20001035 -9.164024 3.448911 5.378245 215 1 20001034 -7.633315 5.199419 3.429654 216 1 20001034 -6.954292 3.947289 4.468230 217 1 20001034 -9.121279 3.322703 2.481813 218 1 20001034 -6.308466 4.011513 2.015611 219 1 20001034 -6.767547 2.440387 1.364432 220 1 20001034 -7.636635 3.887062 0.865246 221 1 20001034 -7.978637 1.845718 4.485047 222 1 20001034 -8.706771 1.160254 3.032744 223 1 20001034 -6.964833 1.422654 3.105267 224 7 20001014 -9.446159 6.627805 5.664472 225 6 20001001 -9.291122 7.744999 6.633004 226 6 20001002 -10.325073 7.570157 7.746532 227 8 20001024 -10.131198 7.998416 8.866796 228 6 20001001 -9.523942 9.078693 5.921924 229 1 20001029 -10.039843 6.730249 4.892986 230 1 20001035 -8.297047 7.724987 7.054302 231 1 20001034 -8.907687 9.127086 5.036909 232 1 20001034 -10.563309 9.160534 5.640779 233 1 20001034 -9.265430 9.890574 6.585315 234 7 20001014 -11.424666 6.931666 7.442264 235 6 20001001 -12.475466 6.712173 8.474371 236 6 20001002 -12.778478 5.213565 8.595528 237 8 20001024 -13.594682 4.804288 9.397895 238 6 20001001 -13.750137 7.456391 8.071573 239 6 20001001 -14.516434 7.869494 9.329621 240 6 20001001 -15.688792 8.773726 8.940448 241 6 20001001 -15.328672 10.231706 9.234784 242 7 20001020 -15.305750 11.004155 7.960547 243 1 20001029 -11.556241 6.590547 6.533547 244 1 20001035 -12.127414 7.085245 9.425778 245 1 20001034 -13.488682 8.335231 7.501251 246 1 20001034 -14.369729 6.807407 7.470601 247 1 20001034 -14.891092 6.987760 9.828691 248 1 20001034 -13.855447 8.407012 9.993336 249 1 20001034 -15.897510 8.658055 7.887067 250 1 20001034 -16.561049 8.497795 9.513593 251 1 20001038 -16.065025 10.657269 9.899929 252 1 20001038 -14.355356 10.275812 9.699679 253 1 20001029 -16.018451 10.618411 7.308297 254 1 20001029 -15.517740 12.002422 8.156592 255 1 20001029 -14.362835 10.931707 7.527378 256 7 20001014 -12.133154 4.385764 7.812588 257 6 20001001 -12.398497 2.923182 7.903676 258 6 20001002 -13.851114 2.637592 7.513455 259 8 20001024 -14.695657 3.510820 7.545131 260 6 20001001 -12.148969 2.458482 9.336412 261 6 20001001 -11.049384 1.397160 9.340653 262 16 20001026 -9.433739 2.209405 9.376536 263 6 20001001 -9.334792 2.543983 7.604253 264 1 20001029 -11.475929 4.722480 7.170394 265 1 20001035 -11.737036 2.393511 7.235882 266 1 20001034 -11.837976 3.301248 9.936867 267 1 20001034 -13.055040 2.039538 9.742345 268 1 20001035 -11.157472 0.768889 10.208892 269 1 20001035 -11.128319 0.796287 8.446936 270 1 20001035 -9.651328 1.667331 7.056590 271 1 20001035 -9.981675 3.369858 7.356800 272 1 20001035 -8.317100 2.791761 7.339869 273 7 20001014 -14.147573 1.421271 7.141033 274 6 20001001 -15.542337 1.076414 6.744531 275 6 20001002 -16.103320 0.040184 7.722343 276 8 20001024 -15.681259 -0.040696 8.858585 277 6 20001001 -15.529583 0.501765 5.326911 278 6 20001002 -16.532366 1.263053 4.456652 279 8 20001025 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1 20001034 -3.633440 0.527836 -4.145571 1828 1 20001034 -4.472328 -0.655813 -3.148417 1829 1 20001033 -3.176261 1.000344 -0.592439 1830 1 20001033 -5.786983 1.852419 -3.894655 1831 1 20001033 -4.216142 2.838953 0.708256 1832 1 20001033 -6.797688 3.715437 -2.604589 1833 1 20001033 -6.012999 4.198329 -0.306952 1834 7 20001014 -1.698909 -2.514502 -2.864015 1835 6 20001001 -1.146676 -3.618116 -3.670501 1836 6 20001002 -2.274705 -4.570295 -4.042546 1837 8 20001024 -2.879332 -5.192176 -3.199781 1838 6 20001001 -0.044254 -4.322923 -2.850889 1839 6 20001001 -0.028557 -5.843556 -3.084511 1840 6 20001001 1.307768 -3.745575 -3.259140 1841 1 20001029 -1.930949 -2.663083 -1.928559 1842 1 20001035 -0.728234 -3.208870 -4.575383 1843 1 20001034 -0.211839 -4.129570 -1.799453 1844 1 20001034 -0.399647 -6.061440 -4.071304 1845 1 20001034 0.981205 -6.210514 -2.990694 1846 1 20001034 -0.656737 -6.324946 -2.350492 1847 1 20001034 1.163507 -2.985739 -4.013646 1848 1 20001034 1.785844 -3.310900 -2.396055 1849 1 20001034 1.929732 -4.534110 -3.657212 1850 7 20001014 -2.533691 -4.701413 -5.304746 1851 6 20001001 -3.608842 -5.632413 -5.748131 1852 6 20001002 -2.967378 -6.946877 -6.195174 1853 8 20001024 -2.291616 -7.001187 -7.199359 1854 6 20001001 -4.377536 -5.007636 -6.911578 1855 6 20001001 -5.840956 -5.433635 -6.838413 1856 6 20001001 -6.734898 -4.237874 -7.166915 1857 6 20001001 -8.130805 -4.727089 -7.552031 1858 7 20001020 -8.010720 -5.789757 -8.590768 1859 1 20001029 -2.003261 -4.194900 -5.965071 1860 1 20001035 -4.284558 -5.820723 -4.926720 1861 1 20001034 -4.311011 -3.930298 -6.850453 1862 1 20001034 -3.957434 -5.344158 -7.844410 1863 1 20001034 -6.019559 -6.224100 -7.549772 1864 1 20001034 -6.062342 -5.784687 -5.843058 1865 1 20001034 -6.805238 -3.593597 -6.303840 1866 1 20001034 -6.308741 -3.688647 -7.992029 1867 1 20001038 -8.626893 -5.126792 -6.678614 1868 1 20001038 -8.705962 -3.899920 -7.944535 1869 1 20001029 -7.172752 -5.606767 -9.177181 1870 1 20001029 -7.913437 -6.716067 -8.129419 1871 1 20001029 -8.860444 -5.786830 -9.189455 1872 7 20001014 -3.157802 -8.007421 -5.458415 1873 6 20001001 -2.528982 -9.298558 -5.862320 1874 6 20001002 -2.964223 -9.656469 -7.284280 1875 8 20001024 -4.117691 -9.530360 -7.645615 1876 6 20001001 -2.937106 -10.409105 -4.888674 1877 6 20001001 -2.199782 -11.700066 -5.252319 1878 6 20001001 -2.226430 -12.664328 -4.063006 1879 7 20001019 -1.797470 -14.018914 -4.514681 1880 6 20001003 -2.296063 -15.084465 -3.949820 1881 7 20001019 -3.589070 -15.241420 -3.877690 1882 7 20001019 -1.498679 -15.992988 -3.456675 1883 1 20001029 -3.702479 -7.953565 -4.640748 1884 1 20001035 -1.454071 -9.187006 -5.847458 1885 1 20001034 -2.676856 -10.115821 -3.880561 1886 1 20001034 -4.001984 -10.572440 -4.952010 1887 1 20001034 -2.683138 -12.162691 -6.101697 1888 1 20001034 -1.175469 -11.470122 -5.503172 1889 1 20001035 -1.551040 -12.311215 -3.297018 1890 1 20001035 -3.227480 -12.718774 -3.661776 1891 1 20001029 -1.141917 -14.109239 -5.237640 1892 1 20001029 -4.199284 -14.545964 -4.256811 1893 1 20001029 -3.970292 -16.058047 -3.444126 1894 1 20001029 -0.508092 -15.871041 -3.512414 1895 1 20001029 -1.878910 -16.809591 -3.022972 1896 7 20001014 -2.037371 -10.089633 -8.097277 1897 6 20001001 -2.377419 -10.444454 -9.507125 1898 6 20001002 -2.571191 -11.957715 -9.616134 1899 8 20001025 -1.742699 -12.680816 -9.088408 1900 6 20001001 -1.248038 -10.008138 -10.466688 1901 6 20001001 -1.859609 -9.469038 -11.749722 1902 6 20001001 -0.401754 -8.899366 -9.847005 1903 8 20001025 -3.544688 -12.366695 -10.226618 1904 1 20001029 -1.113661 -10.172252 -7.783335 1905 1 20001035 -3.293582 -9.947656 -9.787399 1906 1 20001034 -0.616163 -10.858357 -10.693586 1907 1 20001034 -2.853565 -9.100288 -11.544664 1908 1 20001034 -1.247272 -8.660894 -12.122715 1909 1 20001034 -1.907973 -10.255724 -12.483091 1910 1 20001034 -1.042975 -8.089607 -9.531702 1911 1 20001034 0.122788 -9.293803 -9.000123 1912 1 20001034 0.307356 -8.537206 -10.575863 1913 6 20001002 9.285029 -6.117529 -1.210540 1914 8 20001024 10.054052 -7.028604 -0.976839 1915 6 20001004 7.893121 -6.018989 -0.647613 1916 6 20001004 7.505106 -6.974242 0.133481 1917 6 20001003 6.136159 -6.997284 0.726533 1918 6 20001003 5.784771 -8.093221 1.522741 1919 6 20001003 4.506049 -8.167412 2.071562 1920 6 20001002 3.571946 -7.137837 1.827904 1921 6 20001003 3.923925 -6.030517 1.032738 1922 6 20001003 5.213812 -5.956741 0.476356 1923 8 20001024 2.450566 -7.209673 2.298267 1924 1 20001034 7.233204 -5.195165 -0.917110 1925 1 20001034 8.191910 -7.778213 0.373348 1926 1 20001033 6.494901 -8.879903 1.708285 1927 1 20001033 4.242018 -9.009104 2.682866 1928 1 20001033 3.205323 -5.241020 0.856749 1929 1 20001033 5.491294 -5.111890 -0.123325 1930 1 20001029 -12.135478 -12.627981 -8.995010 1931 1 20001029 -3.852865 5.961798 -8.555333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0003338 0.0003185 0.0002776 Leave Link 202 at Tue Jul 28 10:11:38 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: Dummy (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1931 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 1931 basis functions, 1931 primitive gaussians, 1931 cartesian basis functions 1380 alpha electrons 1380 beta electrons nuclear repulsion energy 145270.2828544988 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 1931 NActive= 1931 NUniq= 1931 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T Leave Link 301 at Tue Jul 28 10:11:38 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l402.exe) AMBER calculation of energy. Energy per function type: Direct non-bonded 72725.122971070 Non-bonded pair -72726.222748827 Harmonic stretch I 0.477643135 Harmonic bend I 0.206804102 Amber torsion 1.294900261 Improper torsion 0.002011708 Energy per function class: Coulomb -2.784814642 Vanderwaals 1.685036885 Stretching 0.477643135 Bending 0.206804102 Torsion 1.294900261 Out-of-plane 0.002011708 Energy= 0.881581448681 NIter= 0. Dipole moment= 29.215986 -31.266073 -44.493867 Leave Link 402 at Tue Jul 28 10:11:39 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-3-1-5\SP\RAMBER\ZDO\C629H944N158O194S6\ALASORO\28-Jul-200 9\0\\#p amber=hardfirst geom=connectivity\\wiki test\\0,1\N,0,22.53936 399,-2.5555494,12.12649197\C,0,21.34836399,-2.4905494,11.23349197\C,0, 20.19836399,-3.2825494,11.85849197\O,0,20.40836399,-4.1875494,12.64249 197\C,0,21.70036399,-3.0895494,9.87049197\C,0,21.58536399,-2.0105494,8 .79149197\S,0,19.86636399,-1.8925494,8.23649197\C,0,20.13836399,-0.687 5494,6.91449197\H,0,22.76336399,-3.5505494,12.33349197\H,0,23.35136399 ,-2.1075494,11.65549197\H,0,22.33636399,-2.0545494,13.01449197\H,0,21. 04836399,-1.4605494,11.10849197\H,0,22.71136399,-3.4695494,9.89449197\ H,0,21.01736399,-3.8955494,9.64449197\H,0,21.89836399,-1.0595494,9.198 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C,0,-7.28063601,-6.8665494,2.19249197\C,0,-6.00663601,-7.0005494,1.427 49197\C,0,-5.74263601,-8.2245494,0.80249197\C,0,-4.55063601,-8.4005494 ,0.10249197\C,0,-3.61663601,-7.3455494,0.02149197\C,0,-3.88163601,-6.1 105494,0.64349197\C,0,-5.08363601,-5.9335494,1.35249197\O,0,-2.5696360 1,-7.5045494,-0.58050803\H,0,-6.90863601,-4.9255494,2.85349197\H,0,-7. 97463601,-7.6995494,2.20149197\H,0,-6.45263601,-9.0305494,0.86449197\H ,0,-4.35363601,-9.3405494,-0.37650803\H,0,-3.16463601,-5.3035494,0.570 49197\H,0,-5.29563601,-4.9925494,1.82149197\H,0,13.56225325,-10.788678 09,9.35052973\H,0,4.85753963,7.42130724,6.70491634\\Version=EM64L-GDVR evH.01\HF=0.8815814\RMSD=0.000e+00\Dipole=-22.0323428,-22.5232363,53.0 860153\PG=C01 [X(C629H944N158O194S6)]\\@ The archive entry for this job was punched. "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 1.7 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian DV at Tue Jul 28 10:11:39 2009.