Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2780. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. 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. 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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 09, Revision D.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, T. Keith, 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, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Dec-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\smc112\Desktop\3rd year computational lab\sc_borataben zene.chk Default route: MaxDisk=10GB ---------------------------------------------------- # ub3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=2/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------- Boratabenzne energy ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -1.24868 -0.67129 -0.00001 C 0.00002 -1.34803 -0.00001 C 1.2487 -0.67127 0. C 1.31236 0.70388 0.00003 C -1.31238 0.70384 0.00003 H -2.15137 -1.28021 -0.00002 H 0.00002 -2.43573 -0.00004 H 2.15141 -1.28015 0. H 2.29939 1.16418 0.00009 H -0.00004 2.72376 -0.00018 H -2.29942 1.16414 0.00009 B -0.00001 1.52826 -0.00003 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248684 -0.671295 -0.000006 2 6 0 0.000023 -1.348035 -0.000014 3 6 0 1.248695 -0.671274 -0.000001 4 6 0 1.312357 0.703880 0.000026 5 6 0 -1.312381 0.703845 0.000033 6 1 0 -2.151367 -1.280210 -0.000015 7 1 0 0.000023 -2.435735 -0.000045 8 1 0 2.151407 -1.280148 -0.000003 9 1 0 2.299392 1.164181 0.000089 10 1 0 -0.000037 2.723757 -0.000184 11 1 0 -2.299419 1.164140 0.000092 12 5 0 -0.000012 1.528257 -0.000032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420297 0.000000 3 C 2.497379 1.420278 0.000000 4 C 2.906894 2.435688 1.376627 0.000000 5 C 1.376614 2.435695 2.906899 2.624737 0.000000 6 H 1.088860 2.152459 3.454161 3.991741 2.154152 7 H 2.161601 1.087700 2.161598 3.402851 3.402846 8 H 3.454174 2.152455 1.088860 2.154152 3.991748 9 H 3.994724 3.405632 2.114914 1.089090 3.640991 10 H 3.617388 4.071792 3.617398 2.408792 2.408794 11 H 2.114915 3.405650 3.994729 3.640984 1.089090 12 B 2.529271 2.876292 2.529270 1.549810 1.549828 6 7 8 9 10 6 H 0.000000 7 H 2.442072 0.000000 8 H 4.302774 2.442096 0.000000 9 H 5.077825 4.271591 2.448805 0.000000 10 H 4.545324 5.159491 4.545323 2.778426 0.000000 11 H 2.448830 4.271596 5.077833 4.598811 2.778410 12 B 3.537770 3.963992 3.537760 2.328049 1.195499 11 12 11 H 0.000000 12 B 2.328058 0.000000 Stoichiometry C5H6B(2) Framework group C1[X(C5H6B)] Deg. of freedom 30 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 6 0 -1.248684 0.671295 0.000006 2 6 0 0.000023 1.348035 0.000014 3 6 0 1.248695 0.671274 0.000001 4 6 0 1.312357 -0.703880 -0.000026 5 6 0 -1.312381 -0.703845 -0.000033 6 1 0 -2.151367 1.280210 0.000015 7 1 0 0.000023 2.435735 0.000045 8 1 0 2.151407 1.280148 0.000003 9 1 0 2.299392 -1.164181 -0.000089 10 1 0 -0.000037 -2.723757 0.000184 11 1 0 -2.299419 -1.164140 -0.000092 12 5 0 -0.000012 -1.528257 0.000032 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6349184 5.1180967 2.6820438 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 187.7089468747 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.03D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=53722130. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -218.956097205 A.U. after 18 cycles NFock= 18 Conv=0.49D-08 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7757 S= 0.5128 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7757, after 0.7504 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -10.22002 -10.19740 -10.19740 -10.17894 -10.17893 Alpha occ. eigenvalues -- -6.72466 -0.83213 -0.74551 -0.69004 -0.58555 Alpha occ. eigenvalues -- -0.53945 -0.50648 -0.42598 -0.42416 -0.41474 Alpha occ. eigenvalues -- -0.38386 -0.36130 -0.31206 -0.30615 -0.26275 Alpha occ. eigenvalues -- -0.22847 Alpha virt. eigenvalues -- -0.00466 -0.00219 0.08922 0.13955 0.14119 Alpha virt. eigenvalues -- 0.15414 0.17141 0.18265 0.21270 0.25365 Alpha virt. eigenvalues -- 0.27652 0.30456 0.30588 0.41027 0.41184 Alpha virt. eigenvalues -- 0.45786 0.47788 0.53588 0.54617 0.56884 Alpha virt. eigenvalues -- 0.57849 0.58191 0.59145 0.60580 0.60917 Alpha virt. eigenvalues -- 0.63667 0.65892 0.72686 0.78716 0.81150 Alpha virt. eigenvalues -- 0.82683 0.84118 0.84449 0.84925 0.91546 Alpha virt. eigenvalues -- 0.92866 0.95357 0.98565 1.04892 1.07674 Alpha virt. eigenvalues -- 1.08033 1.15412 1.16852 1.18083 1.28938 Alpha virt. eigenvalues -- 1.33691 1.34701 1.39581 1.40297 1.41155 Alpha virt. eigenvalues -- 1.54274 1.58648 1.61486 1.79236 1.83723 Alpha virt. eigenvalues -- 1.83856 1.86169 1.89280 1.89879 1.93396 Alpha virt. eigenvalues -- 1.96689 1.98083 2.06679 2.11304 2.23051 Alpha virt. eigenvalues -- 2.25430 2.28809 2.29374 2.32867 2.33645 Alpha virt. eigenvalues -- 2.38639 2.39355 2.40341 2.44220 2.45781 Alpha virt. eigenvalues -- 2.47717 2.51693 2.54607 2.55885 2.60204 Alpha virt. eigenvalues -- 2.66966 2.70929 2.71210 2.92310 2.98874 Alpha virt. eigenvalues -- 3.02710 3.13405 3.23098 3.23385 3.29933 Alpha virt. eigenvalues -- 3.40008 3.48265 3.62576 3.84350 4.14757 Alpha virt. eigenvalues -- 4.20493 4.36344 4.45759 4.71876 Beta occ. eigenvalues -- -10.21352 -10.19928 -10.19927 -10.17527 -10.17526 Beta occ. eigenvalues -- -6.72257 -0.82433 -0.74287 -0.67419 -0.57941 Beta occ. eigenvalues -- -0.53446 -0.50243 -0.42345 -0.42114 -0.41084 Beta occ. eigenvalues -- -0.37982 -0.33725 -0.30979 -0.30117 -0.25293 Beta virt. eigenvalues -- -0.13979 0.01377 0.02611 0.09075 0.13963 Beta virt. eigenvalues -- 0.15820 0.16332 0.17383 0.18544 0.22170 Beta virt. eigenvalues -- 0.25602 0.28099 0.30622 0.31144 0.41418 Beta virt. eigenvalues -- 0.41484 0.47426 0.48118 0.54009 0.55854 Beta virt. eigenvalues -- 0.57188 0.58644 0.58997 0.59580 0.60647 Beta virt. eigenvalues -- 0.61610 0.65792 0.66809 0.73757 0.79100 Beta virt. eigenvalues -- 0.81488 0.82622 0.84430 0.84708 0.85154 Beta virt. eigenvalues -- 0.91975 0.92997 0.95635 0.98749 1.05634 Beta virt. eigenvalues -- 1.07873 1.08396 1.17191 1.18450 1.18504 Beta virt. eigenvalues -- 1.29530 1.34532 1.36063 1.39869 1.40846 Beta virt. eigenvalues -- 1.42276 1.55526 1.59067 1.62789 1.79666 Beta virt. eigenvalues -- 1.84007 1.85241 1.86821 1.90135 1.90248 Beta virt. eigenvalues -- 1.94592 1.97396 1.98630 2.06816 2.13209 Beta virt. eigenvalues -- 2.23903 2.25938 2.29437 2.29717 2.33201 Beta virt. eigenvalues -- 2.33960 2.39078 2.39260 2.40495 2.45343 Beta virt. eigenvalues -- 2.45785 2.48011 2.52553 2.54792 2.56938 Beta virt. eigenvalues -- 2.60683 2.67445 2.71230 2.71810 2.92404 Beta virt. eigenvalues -- 2.99141 3.02963 3.13503 3.23135 3.23465 Beta virt. eigenvalues -- 3.30071 3.40284 3.48343 3.63264 3.84586 Beta virt. eigenvalues -- 4.15545 4.20619 4.37203 4.46281 4.72513 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.22002 -10.19740 -10.19740 -10.17894 -10.17893 1 1 C 1S 0.00996 -0.68734 0.71618 -0.01086 -0.01350 2 2S -0.00005 -0.03411 0.03546 -0.00103 -0.00092 3 2PX -0.00025 -0.00018 0.00011 0.00000 0.00004 4 2PY -0.00011 -0.00008 0.00002 0.00021 0.00032 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00776 0.01040 -0.01209 0.00897 0.00369 7 3PX 0.00369 0.00130 -0.00207 0.00255 0.00054 8 3PY -0.00091 -0.00110 0.00117 -0.00369 -0.00127 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00044 0.00628 -0.00643 0.00000 -0.00005 11 4YY -0.00040 0.00623 -0.00639 -0.00016 -0.00031 12 4ZZ -0.00030 0.00656 -0.00686 -0.00006 0.00005 13 4XY -0.00012 0.00003 0.00000 -0.00004 -0.00004 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.99262 -0.00030 -0.01464 0.00019 0.00002 17 2S 0.05028 -0.00003 -0.00126 0.00020 0.00002 18 2PX 0.00000 -0.00040 0.00001 0.00000 -0.00001 19 2PY -0.00008 0.00001 0.00025 0.00001 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01778 0.00017 0.00803 -0.00514 -0.00055 22 3PX 0.00000 0.00187 -0.00004 -0.00002 0.00022 23 3PY 0.00432 -0.00006 -0.00306 0.00333 0.00035 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00948 -0.00001 -0.00061 0.00012 0.00001 26 4YY -0.00946 -0.00001 -0.00029 0.00013 0.00001 27 4ZZ -0.00950 0.00000 -0.00008 0.00006 0.00001 28 4XY 0.00000 0.00018 0.00000 -0.00001 0.00007 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00996 0.71624 0.68727 -0.01345 0.01091 32 2S -0.00005 0.03554 0.03403 -0.00120 0.00068 33 2PX 0.00025 -0.00018 -0.00010 0.00000 0.00004 34 2PY -0.00011 0.00008 0.00001 0.00027 -0.00027 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00776 -0.01089 -0.01165 0.00954 -0.00172 37 3PX -0.00369 0.00139 0.00202 -0.00261 -0.00001 38 3PY -0.00091 0.00115 0.00113 -0.00388 0.00047 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00044 -0.00654 -0.00617 -0.00001 0.00005 41 4YY -0.00040 -0.00649 -0.00612 -0.00022 0.00027 42 4ZZ -0.00030 -0.00684 -0.00659 -0.00005 -0.00007 43 4XY 0.00012 0.00004 0.00000 0.00005 -0.00003 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00013 0.01225 0.01167 0.77237 -0.62366 47 2S 0.00018 0.00033 0.00038 0.03957 -0.03130 48 2PX -0.00002 -0.00001 0.00000 0.00010 -0.00014 49 2PY -0.00005 -0.00025 -0.00017 0.00034 -0.00013 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00399 0.00323 0.00287 -0.01987 0.00803 52 3PX 0.00169 -0.00048 -0.00009 0.00488 -0.00039 53 3PY -0.00116 0.00200 0.00141 -0.00351 -0.00050 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00008 -0.00029 -0.00030 -0.00703 0.00587 56 4YY 0.00011 -0.00038 -0.00038 -0.00702 0.00574 57 4ZZ 0.00005 -0.00018 -0.00016 -0.00716 0.00599 58 4XY -0.00002 -0.00002 -0.00001 -0.00015 0.00008 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00013 -0.01176 0.01216 0.62384 0.77222 62 2S 0.00018 -0.00031 0.00040 0.03210 0.03893 63 2PX 0.00002 -0.00001 0.00000 -0.00007 -0.00016 64 2PY -0.00005 0.00025 -0.00018 0.00030 0.00020 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00399 -0.00310 0.00300 -0.01773 -0.01203 67 3PX -0.00169 -0.00048 0.00011 -0.00469 -0.00141 68 3PY -0.00116 -0.00194 0.00149 -0.00354 -0.00025 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00008 0.00028 -0.00031 -0.00563 -0.00722 71 4YY 0.00011 0.00036 -0.00039 -0.00566 -0.00709 72 4ZZ 0.00005 0.00017 -0.00017 -0.00574 -0.00736 73 4XY 0.00002 -0.00002 0.00001 0.00013 0.00011 74 4XZ 0.00000 0.00000 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1.99188 0.99594 0.99594 0.00001 2 2S 0.71550 0.35506 0.36044 -0.00538 3 2PX 0.73407 0.36324 0.37083 -0.00759 4 2PY 0.77044 0.38180 0.38864 -0.00685 5 2PZ 0.55532 0.24940 0.30593 -0.05653 6 3S 0.49770 0.23946 0.25824 -0.01879 7 3PX 0.21712 0.10281 0.11431 -0.01151 8 3PY 0.17734 0.08334 0.09400 -0.01066 9 3PZ 0.42898 0.18855 0.24043 -0.05188 10 4XX -0.00227 -0.00089 -0.00138 0.00049 11 4YY -0.00093 -0.00017 -0.00076 0.00059 12 4ZZ -0.02405 -0.01254 -0.01150 -0.00104 13 4XY 0.01597 0.00799 0.00798 0.00001 14 4XZ 0.00271 0.00198 0.00073 0.00125 15 4YZ 0.00449 0.00361 0.00088 0.00273 16 2 C 1S 1.99198 0.99595 0.99603 -0.00008 17 2S 0.72459 0.36765 0.35694 0.01072 18 2PX 0.76717 0.38804 0.37912 0.00892 19 2PY 0.75158 0.38033 0.37125 0.00908 20 2PZ 0.50592 0.37678 0.12914 0.24764 21 3S 0.54068 0.28933 0.25135 0.03798 22 3PX 0.16595 0.08750 0.07845 0.00905 23 3PY 0.23691 0.12515 0.11176 0.01339 24 3PZ 0.38104 0.27370 0.10734 0.16636 25 4XX 0.00218 -0.00071 0.00289 -0.00361 26 4YY 0.00014 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0.61811 0.31882 0.29929 0.01952 52 3PX 0.22986 0.11719 0.11267 0.00452 53 3PY 0.17411 0.08849 0.08562 0.00287 54 3PZ 0.39241 0.25638 0.13603 0.12035 55 4XX -0.00233 -0.00247 0.00015 -0.00262 56 4YY -0.00170 -0.00204 0.00034 -0.00239 57 4ZZ -0.02161 -0.00891 -0.01271 0.00380 58 4XY 0.00849 0.00426 0.00423 0.00002 59 4XZ 0.00054 0.00043 0.00011 0.00032 60 4YZ 0.00427 0.00193 0.00234 -0.00041 61 5 C 1S 1.99224 0.99609 0.99615 -0.00006 62 2S 0.71308 0.35880 0.35429 0.00451 63 2PX 0.77019 0.38583 0.38436 0.00147 64 2PY 0.76569 0.38510 0.38059 0.00452 65 2PZ 0.49188 0.32150 0.17038 0.15112 66 3S 0.61811 0.31882 0.29930 0.01952 67 3PX 0.22987 0.11719 0.11267 0.00452 68 3PY 0.17411 0.08849 0.08562 0.00287 69 3PZ 0.39242 0.25638 0.13604 0.12034 70 4XX -0.00233 -0.00247 0.00015 -0.00262 71 4YY -0.00170 -0.00204 0.00034 -0.00239 72 4ZZ -0.02161 -0.00891 -0.01271 0.00380 73 4XY 0.00849 0.00426 0.00423 0.00002 74 4XZ 0.00054 0.00043 0.00011 0.00032 75 4YZ 0.00427 0.00193 0.00234 -0.00041 76 6 H 1S 0.53837 0.27015 0.26822 0.00193 77 2S 0.36123 0.18218 0.17905 0.00314 78 3PX 0.00628 0.00314 0.00314 -0.00001 79 3PY 0.00378 0.00189 0.00190 -0.00001 80 3PZ 0.00258 0.00114 0.00143 -0.00029 81 7 H 1S 0.53843 0.26470 0.27372 -0.00902 82 2S 0.35067 0.16775 0.18292 -0.01517 83 3PX 0.00196 0.00096 0.00100 -0.00004 84 3PY 0.00823 0.00414 0.00410 0.00004 85 3PZ 0.00243 0.00187 0.00055 0.00132 86 8 H 1S 0.53837 0.27015 0.26822 0.00193 87 2S 0.36123 0.18218 0.17905 0.00314 88 3PX 0.00628 0.00314 0.00314 -0.00001 89 3PY 0.00378 0.00188 0.00190 -0.00001 90 3PZ 0.00258 0.00114 0.00143 -0.00029 91 9 H 1S 0.53683 0.26565 0.27118 -0.00553 92 2S 0.36734 0.17881 0.18853 -0.00972 93 3PX 0.00718 0.00360 0.00358 0.00003 94 3PY 0.00369 0.00183 0.00186 -0.00004 95 3PZ 0.00242 0.00159 0.00083 0.00076 96 10 H 1S 0.52701 0.26156 0.26544 -0.00388 97 2S 0.54500 0.26732 0.27768 -0.01036 98 3PX 0.00076 0.00037 0.00039 -0.00002 99 3PY 0.00505 0.00255 0.00250 0.00005 100 3PZ 0.00043 0.00040 0.00003 0.00037 101 11 H 1S 0.53683 0.26565 0.27118 -0.00553 102 2S 0.36734 0.17881 0.18853 -0.00972 103 3PX 0.00718 0.00360 0.00358 0.00003 104 3PY 0.00369 0.00183 0.00186 -0.00004 105 3PZ 0.00242 0.00159 0.00083 0.00076 106 12 B 1S 1.99152 0.99573 0.99579 -0.00005 107 2S 0.56174 0.27982 0.28192 -0.00210 108 2PX 0.63274 0.31345 0.31929 -0.00583 109 2PY 0.66069 0.33071 0.32998 0.00073 110 2PZ 0.17315 0.15494 0.01821 0.13673 111 3S 0.35703 0.19085 0.16618 0.02467 112 3PX 0.12745 0.06213 0.06532 -0.00320 113 3PY 0.15729 0.08180 0.07549 0.00632 114 3PZ 0.14997 0.13061 0.01937 0.11124 115 4XX 0.01682 0.00735 0.00947 -0.00212 116 4YY 0.02061 0.00905 0.01157 -0.00252 117 4ZZ -0.01466 -0.00501 -0.00966 0.00465 118 4XY 0.01726 0.00868 0.00858 0.00010 119 4XZ 0.00500 0.00303 0.00197 0.00106 120 4YZ 0.00269 0.00194 0.00075 0.00119 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.820848 0.487911 -0.048172 -0.023663 0.577921 0.365539 2 C 0.487911 4.937033 0.487923 -0.034481 -0.034480 -0.053771 3 C -0.048172 0.487923 4.820851 0.577908 -0.023664 0.005160 4 C -0.023663 -0.034481 0.577908 4.867341 -0.022209 -0.000032 5 C 0.577921 -0.034480 -0.023664 -0.022209 4.867345 -0.041886 6 H 0.365539 -0.053771 0.005160 -0.000032 -0.041886 0.647775 7 H -0.042429 0.367104 -0.042429 0.005095 0.005095 -0.006595 8 H 0.005160 -0.053770 0.365540 -0.041886 -0.000032 -0.000146 9 H 0.000410 0.006683 -0.034569 0.356906 0.002430 0.000011 10 H 0.001238 0.001036 0.001238 -0.024647 -0.024648 -0.000127 11 H -0.034569 0.006683 0.000410 0.002430 0.356906 -0.010422 12 B -0.025933 -0.055564 -0.025934 0.472476 0.472468 0.006728 7 8 9 10 11 12 1 C -0.042429 0.005160 0.000410 0.001238 -0.034569 -0.025933 2 C 0.367104 -0.053770 0.006683 0.001036 0.006683 -0.055564 3 C -0.042429 0.365540 -0.034569 0.001238 0.000410 -0.025934 4 C 0.005095 -0.041886 0.356906 -0.024647 0.002430 0.472476 5 C 0.005095 -0.000032 0.002430 -0.024648 0.356906 0.472468 6 H -0.006595 -0.000146 0.000011 -0.000127 -0.010422 0.006728 7 H 0.622341 -0.006595 -0.000199 0.000007 -0.000199 0.000521 8 H -0.006595 0.647772 -0.010422 -0.000127 0.000011 0.006728 9 H -0.000199 -0.010422 0.642224 -0.001684 -0.000077 -0.044245 10 H 0.000007 -0.000127 -0.001684 0.753253 -0.001684 0.374395 11 H -0.000199 0.000011 -0.000077 -0.001684 0.642223 -0.044244 12 B 0.000521 0.006728 -0.044245 0.374395 -0.044244 3.721923 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.157538 0.013547 0.000513 -0.000525 -0.018661 0.001389 2 C 0.013547 0.510921 0.013549 -0.014040 -0.014038 -0.000468 3 C 0.000513 0.013549 -0.157550 -0.018663 -0.000525 0.000032 4 C -0.000525 -0.014040 -0.018663 0.290068 -0.000573 -0.000047 5 C -0.018661 -0.014038 -0.000525 -0.000573 0.290027 -0.000060 6 H 0.001389 -0.000468 0.000032 -0.000047 -0.000060 0.003341 7 H 0.000447 0.002281 0.000447 -0.000090 -0.000090 0.000173 8 H 0.000032 -0.000468 0.001389 -0.000060 -0.000047 -0.000001 9 H -0.000068 -0.000023 0.000576 0.002366 0.000072 -0.000001 10 H 0.000023 -0.000037 0.000023 -0.000570 -0.000570 0.000003 11 H 0.000576 -0.000023 -0.000068 0.000072 0.002366 0.000331 12 B -0.004853 -0.010750 -0.004854 0.049638 0.049633 0.000070 7 8 9 10 11 12 1 C 0.000447 0.000032 -0.000068 0.000023 0.000576 -0.004853 2 C 0.002281 -0.000468 -0.000023 -0.000037 -0.000023 -0.010750 3 C 0.000447 0.001389 0.000576 0.000023 -0.000068 -0.004854 4 C -0.000090 -0.000060 0.002366 -0.000570 0.000072 0.049638 5 C -0.000090 -0.000047 0.000072 -0.000570 0.002366 0.049633 6 H 0.000173 -0.000001 -0.000001 0.000003 0.000331 0.000070 7 H -0.026206 0.000173 0.000006 0.000000 0.000006 -0.000011 8 H 0.000173 0.003341 0.000331 0.000003 -0.000001 0.000070 9 H 0.000006 0.000331 -0.017992 0.000060 0.000003 0.000167 10 H 0.000000 0.000003 0.000060 -0.018273 0.000060 0.005433 11 H 0.000006 -0.000001 0.000003 0.000060 -0.017990 0.000166 12 B -0.000011 0.000070 0.000167 0.005433 0.000166 0.186162 Mulliken charges and spin densities: 1 2 1 C -0.084260 -0.165117 2 C -0.062307 0.500451 3 C -0.084262 -0.165129 4 C -0.135238 0.307576 5 C -0.135245 0.307533 6 H 0.087767 0.004763 7 H 0.098281 -0.022865 8 H 0.087768 0.004764 9 H 0.082532 -0.014503 10 H -0.078250 -0.013843 11 H 0.082531 -0.014501 12 B 0.140683 0.270871 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.003507 -0.160353 2 C 0.035974 0.477586 3 C 0.003506 -0.160365 4 C -0.052706 0.293073 5 C -0.052714 0.293032 12 B 0.062433 0.257028 Electronic spatial extent (au): = 480.1128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 1.7338 Z= -0.0001 Tot= 1.7338 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.4138 YY= -35.5558 ZZ= -37.5178 XY= -0.0001 XZ= 0.0000 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7486 YY= -0.3933 ZZ= -2.3553 XY= -0.0001 XZ= 0.0000 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= 21.6143 ZZZ= -0.0002 XYY= 0.0000 XXY= 2.6496 XXZ= -0.0005 XZZ= 0.0000 YZZ= 1.0833 YYZ= -0.0008 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.3747 YYYY= -333.6258 ZZZZ= -39.3317 XXXY= 0.0000 XXXZ= -0.0001 YYYX= -0.0005 YYYZ= 0.0030 ZZZX= 0.0000 ZZZY= 0.0006 XXYY= -100.9449 XXZZ= -65.8327 YYZZ= -61.7095 XXYZ= 0.0009 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.877089468747D+02 E-N=-8.815953404836D+02 KE= 2.168021280213D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.220025 15.876705 2 O -10.197402 15.881985 3 O -10.197395 15.882482 4 O -10.178941 15.881520 5 O -10.178931 15.878590 6 O -6.724664 10.793450 7 O -0.832129 1.495248 8 O -0.745512 1.597454 9 O -0.690044 1.499101 10 O -0.585545 1.415081 11 O -0.539448 1.260645 12 O -0.506477 1.017054 13 O -0.425979 1.181797 14 O -0.424157 1.207110 15 O -0.414745 1.352509 16 O -0.383858 1.234152 17 O -0.361296 0.936262 18 O -0.312056 1.103221 19 O -0.306151 1.302197 20 O -0.262754 1.102174 21 O -0.228467 1.037776 22 V -0.004656 1.327698 23 V -0.002185 1.136245 24 V 0.089216 0.898125 25 V 0.139546 0.955794 26 V 0.141188 1.494385 27 V 0.154144 1.027497 28 V 0.171415 1.160184 29 V 0.182650 1.199191 30 V 0.212704 1.238177 31 V 0.253647 1.042744 32 V 0.276519 1.124767 33 V 0.304557 1.554836 34 V 0.305882 1.484191 35 V 0.410265 1.506523 36 V 0.411836 1.425357 37 V 0.457856 1.600602 38 V 0.477877 1.431964 39 V 0.535882 1.862496 40 V 0.546171 1.956610 41 V 0.568842 2.060758 42 V 0.578493 2.455515 43 V 0.581912 2.257726 44 V 0.591453 2.045872 45 V 0.605799 2.166536 46 V 0.609171 2.070216 47 V 0.636673 2.118567 48 V 0.658921 2.234236 49 V 0.726860 2.234153 50 V 0.787164 2.139391 51 V 0.811504 2.510539 52 V 0.826826 2.584912 53 V 0.841175 2.502543 54 V 0.844491 2.454093 55 V 0.849251 2.412442 56 V 0.915463 2.406407 57 V 0.928658 2.713050 58 V 0.953570 2.235241 59 V 0.985646 2.341089 60 V 1.048920 1.999111 61 V 1.076738 2.231832 62 V 1.080331 2.089418 63 V 1.154116 2.129016 64 V 1.168516 2.060236 65 V 1.180830 2.272028 66 V 1.289376 2.378421 67 V 1.336913 2.409610 68 V 1.347011 2.453099 69 V 1.395815 2.488890 70 V 1.402971 2.487545 71 V 1.411551 2.544736 72 V 1.542737 2.542385 73 V 1.586477 2.829711 74 V 1.614862 2.723495 75 V 1.792359 3.035009 76 V 1.837232 3.203482 77 V 1.838556 2.862979 78 V 1.861689 3.121800 79 V 1.892801 2.879468 80 V 1.898786 3.207564 81 V 1.933957 3.257571 82 V 1.966888 3.283223 83 V 1.980834 2.970159 84 V 2.066789 3.368281 85 V 2.113042 3.286513 86 V 2.230510 3.465573 87 V 2.254304 3.461271 88 V 2.288085 3.466193 89 V 2.293738 3.559110 90 V 2.328666 3.430968 91 V 2.336447 3.147689 92 V 2.386393 3.315690 93 V 2.393553 3.312823 94 V 2.403406 3.306249 95 V 2.442201 3.903368 96 V 2.457810 3.788324 97 V 2.477169 3.800714 98 V 2.516930 3.452622 99 V 2.546074 3.817496 100 V 2.558847 3.765750 101 V 2.602040 3.653154 102 V 2.669656 3.936054 103 V 2.709294 4.192207 104 V 2.712100 3.744558 105 V 2.923100 4.192918 106 V 2.988745 4.622693 107 V 3.027096 4.649489 108 V 3.134055 4.525061 109 V 3.230983 4.740380 110 V 3.233852 4.875941 111 V 3.299332 4.923904 112 V 3.400077 5.349983 113 V 3.482654 5.349584 114 V 3.625764 7.365091 115 V 3.843505 5.928539 116 V 4.147573 10.015422 117 V 4.204933 10.161741 118 V 4.363441 10.155807 119 V 4.457594 9.875830 120 V 4.718762 10.003440 Orbital energies and kinetic energies (beta): 1 2 1 O -10.213516 15.887196 2 O -10.199280 15.879224 3 O -10.199270 15.879823 4 O -10.175266 15.887666 5 O -10.175259 15.884725 6 O -6.722565 10.797375 7 O -0.824331 1.493958 8 O -0.742873 1.597475 9 O -0.674194 1.485606 10 O -0.579407 1.406751 11 O -0.534462 1.233705 12 O -0.502429 1.028477 13 O -0.423447 1.200352 14 O -0.421141 1.171558 15 O -0.410840 1.360082 16 O -0.379823 1.240601 17 O -0.337253 0.922062 18 O -0.309787 1.103273 19 O -0.301169 1.305357 20 O -0.252926 1.100348 21 V -0.139788 0.971502 22 V 0.013767 1.308543 23 V 0.026110 1.123713 24 V 0.090752 0.902776 25 V 0.139631 0.958188 26 V 0.158198 1.012345 27 V 0.163321 1.447124 28 V 0.173833 1.153738 29 V 0.185435 1.187538 30 V 0.221699 1.223167 31 V 0.256017 1.036704 32 V 0.280985 1.147978 33 V 0.306224 1.551146 34 V 0.311443 1.470978 35 V 0.414184 1.513972 36 V 0.414836 1.420313 37 V 0.474262 1.640067 38 V 0.481180 1.418564 39 V 0.540088 1.870516 40 V 0.558543 1.966786 41 V 0.571879 2.059731 42 V 0.586438 2.260337 43 V 0.589966 2.445054 44 V 0.595796 2.049752 45 V 0.606469 2.163294 46 V 0.616096 2.152691 47 V 0.657924 2.175960 48 V 0.668086 2.249727 49 V 0.737570 2.264642 50 V 0.791002 2.161356 51 V 0.814884 2.507948 52 V 0.826219 2.573843 53 V 0.844304 2.507344 54 V 0.847078 2.469610 55 V 0.851542 2.418198 56 V 0.919754 2.390328 57 V 0.929969 2.719428 58 V 0.956353 2.246467 59 V 0.987489 2.339220 60 V 1.056340 1.993065 61 V 1.078734 2.252990 62 V 1.083958 2.058670 63 V 1.171908 2.132550 64 V 1.184498 2.269874 65 V 1.185042 2.059961 66 V 1.295298 2.374143 67 V 1.345321 2.407461 68 V 1.360629 2.450059 69 V 1.398686 2.487627 70 V 1.408459 2.480797 71 V 1.422763 2.545457 72 V 1.555259 2.540611 73 V 1.590668 2.834916 74 V 1.627886 2.724718 75 V 1.796662 3.034840 76 V 1.840068 3.205537 77 V 1.852411 2.859830 78 V 1.868214 3.124959 79 V 1.901348 3.210914 80 V 1.902482 2.877478 81 V 1.945918 3.231779 82 V 1.973957 3.300246 83 V 1.986295 2.967671 84 V 2.068162 3.361972 85 V 2.132089 3.287685 86 V 2.239028 3.453328 87 V 2.259377 3.447861 88 V 2.294371 3.458202 89 V 2.297169 3.562435 90 V 2.332007 3.444602 91 V 2.339599 3.152372 92 V 2.390783 3.320355 93 V 2.392605 3.314909 94 V 2.404955 3.308113 95 V 2.453430 3.884618 96 V 2.457845 3.785960 97 V 2.480113 3.799136 98 V 2.525529 3.458756 99 V 2.547919 3.811294 100 V 2.569383 3.749205 101 V 2.606834 3.671042 102 V 2.674446 3.947907 103 V 2.712301 4.198938 104 V 2.718098 3.747164 105 V 2.924044 4.194392 106 V 2.991406 4.597222 107 V 3.029627 4.672165 108 V 3.135034 4.524542 109 V 3.231353 4.741563 110 V 3.234649 4.875183 111 V 3.300709 4.923135 112 V 3.402837 5.340270 113 V 3.483432 5.348243 114 V 3.632644 7.368222 115 V 3.845860 5.935816 116 V 4.155445 10.016869 117 V 4.206192 10.158355 118 V 4.372027 10.152065 119 V 4.462812 9.880565 120 V 4.725127 10.011594 Total kinetic energy from orbitals= 2.168021280213D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.02430 -27.32110 -9.74885 -9.11334 2 C(13) 0.05177 58.19398 20.76506 19.41142 3 C(13) -0.02430 -27.32288 -9.74948 -9.11393 4 C(13) 0.02393 26.90602 9.60074 8.97488 5 C(13) 0.02393 26.90187 9.59925 8.97350 6 H(1) 0.00151 6.76362 2.41343 2.25610 7 H(1) -0.00732 -32.72884 -11.67846 -10.91717 8 H(1) 0.00151 6.76429 2.41367 2.25632 9 H(1) -0.00452 -20.19452 -7.20591 -6.73617 10 H(1) -0.00329 -14.71501 -5.25068 -4.90840 11 H(1) -0.00452 -20.19200 -7.20501 -6.73533 12 B(11) 0.00951 13.63788 4.86633 4.54911 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.055548 0.064053 -0.119601 2 Atom -0.255880 -0.238911 0.494791 3 Atom 0.055552 0.064058 -0.119610 4 Atom -0.142652 -0.155191 0.297843 5 Atom -0.142630 -0.155170 0.297800 6 Atom 0.005364 0.001109 -0.006473 7 Atom -0.034392 0.036520 -0.002128 8 Atom 0.005363 0.001110 -0.006473 9 Atom 0.020866 -0.017831 -0.003035 10 Atom -0.012537 0.016163 -0.003626 11 Atom 0.020864 -0.017830 -0.003035 12 Atom -0.057800 -0.067274 0.125075 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005856 0.000000 0.000000 2 Atom 0.000000 0.000002 -0.000009 3 Atom -0.005857 -0.000001 -0.000001 4 Atom -0.002787 0.000014 -0.000029 5 Atom 0.002786 -0.000012 -0.000032 6 Atom 0.003986 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom -0.003986 0.000000 0.000000 9 Atom -0.013666 -0.000003 0.000001 10 Atom 0.000001 0.000000 -0.000005 11 Atom 0.013663 0.000003 0.000001 12 Atom 0.000001 -0.000002 0.000036 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1196 -16.049 -5.727 -5.353 0.0000 0.0000 1.0000 1 C(13) Bbb 0.0526 7.054 2.517 2.353 0.8909 -0.4541 0.0000 Bcc 0.0670 8.996 3.210 3.001 0.4541 0.8909 0.0000 Baa -0.2559 -34.337 -12.252 -11.453 1.0000 0.0000 0.0000 2 C(13) Bbb -0.2389 -32.060 -11.440 -10.694 0.0000 1.0000 0.0000 Bcc 0.4948 66.396 23.692 22.147 0.0000 0.0000 1.0000 Baa -0.1196 -16.051 -5.727 -5.354 0.0000 0.0000 1.0000 3 C(13) Bbb 0.0526 7.054 2.517 2.353 0.8909 0.4541 0.0000 Bcc 0.0670 8.997 3.210 3.001 -0.4541 0.8909 0.0000 Baa -0.1558 -20.905 -7.459 -6.973 0.2076 0.9782 0.0001 4 C(13) Bbb -0.1421 -19.063 -6.802 -6.359 0.9782 -0.2076 0.0000 Bcc 0.2978 39.968 14.261 13.332 0.0000 -0.0001 1.0000 Baa -0.1558 -20.902 -7.458 -6.972 -0.2076 0.9782 0.0001 5 C(13) Bbb -0.1420 -19.060 -6.801 -6.358 0.9782 0.2076 0.0000 Bcc 0.2978 39.962 14.259 13.330 0.0000 -0.0001 1.0000 Baa -0.0065 -3.454 -1.232 -1.152 0.0000 0.0000 1.0000 6 H(1) Bbb -0.0013 -0.684 -0.244 -0.228 -0.5143 0.8576 0.0000 Bcc 0.0078 4.138 1.476 1.380 0.8576 0.5143 0.0000 Baa -0.0344 -18.350 -6.548 -6.121 1.0000 0.0000 0.0000 7 H(1) Bbb -0.0021 -1.135 -0.405 -0.379 0.0000 0.0000 1.0000 Bcc 0.0365 19.485 6.953 6.500 0.0000 1.0000 0.0000 Baa -0.0065 -3.454 -1.232 -1.152 0.0000 0.0000 1.0000 8 H(1) Bbb -0.0013 -0.684 -0.244 -0.228 0.5144 0.8575 0.0000 Bcc 0.0078 4.138 1.476 1.380 0.8575 -0.5144 0.0000 Baa -0.0222 -11.829 -4.221 -3.946 0.3026 0.9531 0.0000 9 H(1) Bbb -0.0030 -1.619 -0.578 -0.540 0.0001 0.0000 1.0000 Bcc 0.0252 13.448 4.799 4.486 0.9531 -0.3026 -0.0001 Baa -0.0125 -6.689 -2.387 -2.231 1.0000 0.0000 0.0000 10 H(1) Bbb -0.0036 -1.935 -0.690 -0.645 0.0000 0.0003 1.0000 Bcc 0.0162 8.624 3.077 2.877 0.0000 1.0000 -0.0003 Baa -0.0222 -11.828 -4.220 -3.945 -0.3026 0.9531 0.0000 11 H(1) Bbb -0.0030 -1.619 -0.578 -0.540 -0.0001 0.0000 1.0000 Bcc 0.0252 13.447 4.798 4.485 0.9531 0.3026 0.0001 Baa -0.0673 -11.518 -4.110 -3.842 -0.0001 1.0000 -0.0002 12 B(11) Bbb -0.0578 -9.896 -3.531 -3.301 1.0000 0.0001 0.0000 Bcc 0.1251 21.415 7.641 7.143 0.0000 0.0002 1.0000 --------------------------------------------------------------------------------- ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Boratabenzne energy Storage needed: 43764 in NPA, 58119 in NBO ( 268434640 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99913 2 C 1 S Val( 2S) 0.97549 3 C 1 S Ryd( 3S) 0.00069 4 C 1 S Ryd( 4S) 0.00004 5 C 1 px Val( 2p) 1.14812 6 C 1 px Ryd( 3p) 0.00557 7 C 1 py Val( 2p) 1.12811 8 C 1 py Ryd( 3p) 0.00501 9 C 1 pz Val( 2p) 0.99875 10 C 1 pz Ryd( 3p) 0.00066 11 C 1 dxy Ryd( 3d) 0.00096 12 C 1 dxz Ryd( 3d) 0.00031 13 C 1 dyz Ryd( 3d) 0.00047 14 C 1 dx2y2 Ryd( 3d) 0.00059 15 C 1 dz2 Ryd( 3d) 0.00035 16 C 2 S Cor( 1S) 1.99914 17 C 2 S Val( 2S) 0.98957 18 C 2 S Ryd( 3S) 0.00059 19 C 2 S Ryd( 4S) 0.00004 20 C 2 px Val( 2p) 1.05345 21 C 2 px Ryd( 3p) 0.00360 22 C 2 py Val( 2p) 1.18564 23 C 2 py Ryd( 3p) 0.00492 24 C 2 pz Val( 2p) 0.88168 25 C 2 pz Ryd( 3p) 0.00075 26 C 2 dxy Ryd( 3d) 0.00063 27 C 2 dxz Ryd( 3d) 0.00058 28 C 2 dyz Ryd( 3d) 0.00023 29 C 2 dx2y2 Ryd( 3d) 0.00088 30 C 2 dz2 Ryd( 3d) 0.00042 31 C 3 S Cor( 1S) 1.99913 32 C 3 S Val( 2S) 0.97549 33 C 3 S Ryd( 3S) 0.00069 34 C 3 S Ryd( 4S) 0.00004 35 C 3 px Val( 2p) 1.14813 36 C 3 px Ryd( 3p) 0.00557 37 C 3 py Val( 2p) 1.12810 38 C 3 py Ryd( 3p) 0.00501 39 C 3 pz Val( 2p) 0.99876 40 C 3 pz Ryd( 3p) 0.00066 41 C 3 dxy Ryd( 3d) 0.00096 42 C 3 dxz Ryd( 3d) 0.00031 43 C 3 dyz Ryd( 3d) 0.00047 44 C 3 dx2y2 Ryd( 3d) 0.00059 45 C 3 dz2 Ryd( 3d) 0.00035 46 C 4 S Cor( 1S) 1.99910 47 C 4 S Val( 2S) 1.08247 48 C 4 S Ryd( 3S) 0.00102 49 C 4 S Ryd( 4S) 0.00002 50 C 4 px Val( 2p) 1.30632 51 C 4 px Ryd( 3p) 0.00509 52 C 4 py Val( 2p) 1.14664 53 C 4 py Ryd( 3p) 0.00311 54 C 4 pz Val( 2p) 0.90739 55 C 4 pz Ryd( 3p) 0.00035 56 C 4 dxy Ryd( 3d) 0.00045 57 C 4 dxz Ryd( 3d) 0.00007 58 C 4 dyz Ryd( 3d) 0.00048 59 C 4 dx2y2 Ryd( 3d) 0.00070 60 C 4 dz2 Ryd( 3d) 0.00035 61 C 5 S Cor( 1S) 1.99910 62 C 5 S Val( 2S) 1.08246 63 C 5 S Ryd( 3S) 0.00102 64 C 5 S Ryd( 4S) 0.00002 65 C 5 px Val( 2p) 1.30632 66 C 5 px Ryd( 3p) 0.00509 67 C 5 py Val( 2p) 1.14665 68 C 5 py Ryd( 3p) 0.00311 69 C 5 pz Val( 2p) 0.90740 70 C 5 pz Ryd( 3p) 0.00035 71 C 5 dxy Ryd( 3d) 0.00045 72 C 5 dxz Ryd( 3d) 0.00007 73 C 5 dyz Ryd( 3d) 0.00048 74 C 5 dx2y2 Ryd( 3d) 0.00070 75 C 5 dz2 Ryd( 3d) 0.00035 76 H 6 S Val( 1S) 0.76258 77 H 6 S Ryd( 2S) 0.00123 78 H 6 px Ryd( 2p) 0.00032 79 H 6 py Ryd( 2p) 0.00016 80 H 6 pz Ryd( 2p) 0.00011 81 H 7 S Val( 1S) 0.76566 82 H 7 S Ryd( 2S) 0.00089 83 H 7 px Ryd( 2p) 0.00007 84 H 7 py Ryd( 2p) 0.00043 85 H 7 pz Ryd( 2p) 0.00011 86 H 8 S Val( 1S) 0.76257 87 H 8 S Ryd( 2S) 0.00123 88 H 8 px Ryd( 2p) 0.00032 89 H 8 py Ryd( 2p) 0.00016 90 H 8 pz Ryd( 2p) 0.00011 91 H 9 S Val( 1S) 0.76579 92 H 9 S Ryd( 2S) 0.00089 93 H 9 px Ryd( 2p) 0.00037 94 H 9 py Ryd( 2p) 0.00018 95 H 9 pz Ryd( 2p) 0.00011 96 H 10 S Val( 1S) 1.06116 97 H 10 S Ryd( 2S) 0.00028 98 H 10 px Ryd( 2p) 0.00001 99 H 10 py Ryd( 2p) 0.00042 100 H 10 pz Ryd( 2p) 0.00001 101 H 11 S Val( 1S) 0.76579 102 H 11 S Ryd( 2S) 0.00089 103 H 11 px Ryd( 2p) 0.00037 104 H 11 py Ryd( 2p) 0.00018 105 H 11 pz Ryd( 2p) 0.00011 106 B 12 S Cor( 1S) 1.99926 107 B 12 S Val( 2S) 0.74610 108 B 12 S Ryd( 3S) 0.00043 109 B 12 S Ryd( 4S) 0.00013 110 B 12 px Val( 2p) 0.65792 111 B 12 px Ryd( 3p) 0.00314 112 B 12 py Val( 2p) 0.83754 113 B 12 py Ryd( 3p) 0.00377 114 B 12 pz Val( 2p) 0.29788 115 B 12 pz Ryd( 3p) 0.00073 116 B 12 dxy Ryd( 3d) 0.00099 117 B 12 dxz Ryd( 3d) 0.00031 118 B 12 dyz Ryd( 3d) 0.00031 119 B 12 dx2y2 Ryd( 3d) 0.00082 120 B 12 dz2 Ryd( 3d) 0.00039 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.26425 1.99913 4.25048 0.01464 6.26425 C 2 -0.12214 1.99914 4.11035 0.01265 6.12214 C 3 -0.26426 1.99913 4.25048 0.01464 6.26426 C 4 -0.45355 1.99910 4.44282 0.01164 6.45355 C 5 -0.45356 1.99910 4.44283 0.01164 6.45356 H 6 0.23560 0.00000 0.76258 0.00182 0.76440 H 7 0.23283 0.00000 0.76566 0.00151 0.76717 H 8 0.23561 0.00000 0.76257 0.00182 0.76439 H 9 0.23266 0.00000 0.76579 0.00155 0.76734 H 10 -0.06187 0.00000 1.06116 0.00071 1.06187 H 11 0.23266 0.00000 0.76579 0.00155 0.76734 B 12 0.45027 1.99926 2.53945 0.01102 4.54973 ======================================================================= * Total * 0.00000 11.99486 28.91996 0.08518 41.00000 Natural Population -------------------------------------------------------- Core 11.99486 ( 99.9572% of 12) Valence 28.91996 ( 99.7240% of 29) Natural Minimal Basis 40.91482 ( 99.7923% of 41) Natural Rydberg Basis 0.08518 ( 0.2077% of 41) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.98)2p( 3.27)3p( 0.01) C 2 [core]2S( 0.99)2p( 3.12)3p( 0.01) C 3 [core]2S( 0.98)2p( 3.27)3p( 0.01) C 4 [core]2S( 1.08)2p( 3.36)3p( 0.01) C 5 [core]2S( 1.08)2p( 3.36)3p( 0.01) H 6 1S( 0.76) H 7 1S( 0.77) H 8 1S( 0.76) H 9 1S( 0.77) H 10 1S( 1.06) H 11 1S( 0.77) B 12 [core]2S( 0.75)2p( 1.79)3p( 0.01) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99957 -10.05146 2 C 1 S Val( 2S) 0.48389 -0.17904 3 C 1 S Ryd( 3S) 0.00035 1.14216 4 C 1 S Ryd( 4S) 0.00002 4.04616 5 C 1 px Val( 2p) 0.57003 -0.05303 6 C 1 px Ryd( 3p) 0.00283 0.93679 7 C 1 py Val( 2p) 0.56060 -0.05022 8 C 1 py Ryd( 3p) 0.00254 0.81730 9 C 1 pz Val( 2p) 0.45235 -0.09949 10 C 1 pz Ryd( 3p) 0.00022 0.61749 11 C 1 dxy Ryd( 3d) 0.00047 2.56455 12 C 1 dxz Ryd( 3d) 0.00021 1.89853 13 C 1 dyz Ryd( 3d) 0.00035 1.94163 14 C 1 dx2y2 Ryd( 3d) 0.00028 2.45689 15 C 1 dz2 Ryd( 3d) 0.00019 2.34121 16 C 2 S Cor( 1S) 0.99957 -10.07737 17 C 2 S Val( 2S) 0.50413 -0.22468 18 C 2 S Ryd( 3S) 0.00029 1.04577 19 C 2 S Ryd( 4S) 0.00002 4.14785 20 C 2 px Val( 2p) 0.53131 -0.04873 21 C 2 px Ryd( 3p) 0.00175 0.70338 22 C 2 py Val( 2p) 0.59756 -0.07026 23 C 2 py Ryd( 3p) 0.00248 1.09653 24 C 2 pz Val( 2p) 0.64196 -0.15744 25 C 2 pz Ryd( 3p) 0.00075 0.59812 26 C 2 dxy Ryd( 3d) 0.00032 2.39160 27 C 2 dxz Ryd( 3d) 0.00028 1.90101 28 C 2 dyz Ryd( 3d) 0.00011 1.85080 29 C 2 dx2y2 Ryd( 3d) 0.00045 2.55303 30 C 2 dz2 Ryd( 3d) 0.00010 2.26415 31 C 3 S Cor( 1S) 0.99957 -10.05146 32 C 3 S Val( 2S) 0.48389 -0.17904 33 C 3 S Ryd( 3S) 0.00035 1.14216 34 C 3 S Ryd( 4S) 0.00002 4.04616 35 C 3 px Val( 2p) 0.57003 -0.05303 36 C 3 px Ryd( 3p) 0.00283 0.93681 37 C 3 py Val( 2p) 0.56060 -0.05022 38 C 3 py Ryd( 3p) 0.00254 0.81728 39 C 3 pz Val( 2p) 0.45235 -0.09949 40 C 3 pz Ryd( 3p) 0.00022 0.61749 41 C 3 dxy Ryd( 3d) 0.00047 2.56454 42 C 3 dxz Ryd( 3d) 0.00021 1.89854 43 C 3 dyz Ryd( 3d) 0.00035 1.94163 44 C 3 dx2y2 Ryd( 3d) 0.00028 2.45690 45 C 3 dz2 Ryd( 3d) 0.00019 2.34121 46 C 4 S Cor( 1S) 0.99955 -10.03117 47 C 4 S Val( 2S) 0.54595 -0.24257 48 C 4 S Ryd( 3S) 0.00052 1.13091 49 C 4 S Ryd( 4S) 0.00001 4.30529 50 C 4 px Val( 2p) 0.65415 -0.08167 51 C 4 px Ryd( 3p) 0.00256 1.12333 52 C 4 py Val( 2p) 0.57562 -0.05256 53 C 4 py Ryd( 3p) 0.00154 0.79410 54 C 4 pz Val( 2p) 0.59155 -0.12650 55 C 4 pz Ryd( 3p) 0.00034 0.63525 56 C 4 dxy Ryd( 3d) 0.00023 2.46876 57 C 4 dxz Ryd( 3d) 0.00006 1.88104 58 C 4 dyz Ryd( 3d) 0.00020 1.93474 59 C 4 dx2y2 Ryd( 3d) 0.00035 2.51260 60 C 4 dz2 Ryd( 3d) 0.00011 2.28291 61 C 5 S Cor( 1S) 0.99955 -10.03116 62 C 5 S Val( 2S) 0.54595 -0.24256 63 C 5 S Ryd( 3S) 0.00052 1.13091 64 C 5 S Ryd( 4S) 0.00001 4.30528 65 C 5 px Val( 2p) 0.65415 -0.08167 66 C 5 px Ryd( 3p) 0.00256 1.12332 67 C 5 py Val( 2p) 0.57562 -0.05256 68 C 5 py Ryd( 3p) 0.00154 0.79410 69 C 5 pz Val( 2p) 0.59153 -0.12649 70 C 5 pz Ryd( 3p) 0.00034 0.63526 71 C 5 dxy Ryd( 3d) 0.00023 2.46876 72 C 5 dxz Ryd( 3d) 0.00006 1.88104 73 C 5 dyz Ryd( 3d) 0.00020 1.93475 74 C 5 dx2y2 Ryd( 3d) 0.00035 2.51260 75 C 5 dz2 Ryd( 3d) 0.00011 2.28291 76 H 6 S Val( 1S) 0.38275 0.09024 77 H 6 S Ryd( 2S) 0.00060 0.57317 78 H 6 px Ryd( 2p) 0.00016 2.86253 79 H 6 py Ryd( 2p) 0.00008 2.68128 80 H 6 pz Ryd( 2p) 0.00005 2.22708 81 H 7 S Val( 1S) 0.37633 0.08013 82 H 7 S Ryd( 2S) 0.00043 0.56377 83 H 7 px Ryd( 2p) 0.00003 2.51782 84 H 7 py Ryd( 2p) 0.00020 3.00572 85 H 7 pz Ryd( 2p) 0.00009 2.21471 86 H 8 S Val( 1S) 0.38274 0.09024 87 H 8 S Ryd( 2S) 0.00060 0.57317 88 H 8 px Ryd( 2p) 0.00016 2.86255 89 H 8 py Ryd( 2p) 0.00008 2.68126 90 H 8 pz Ryd( 2p) 0.00005 2.22708 91 H 9 S Val( 1S) 0.37884 0.10014 92 H 9 S Ryd( 2S) 0.00042 0.60138 93 H 9 px Ryd( 2p) 0.00018 2.91999 94 H 9 py Ryd( 2p) 0.00009 2.57136 95 H 9 pz Ryd( 2p) 0.00007 2.23278 96 H 10 S Val( 1S) 0.52688 0.02693 97 H 10 S Ryd( 2S) 0.00014 0.73801 98 H 10 px Ryd( 2p) 0.00000 2.41360 99 H 10 py Ryd( 2p) 0.00020 2.94896 100 H 10 pz Ryd( 2p) 0.00001 2.23794 101 H 11 S Val( 1S) 0.37884 0.10014 102 H 11 S Ryd( 2S) 0.00042 0.60138 103 H 11 px Ryd( 2p) 0.00018 2.92000 104 H 11 py Ryd( 2p) 0.00009 2.57136 105 H 11 pz Ryd( 2p) 0.00007 2.23278 106 B 12 S Cor( 1S) 0.99963 -6.62885 107 B 12 S Val( 2S) 0.37769 0.01489 108 B 12 S Ryd( 3S) 0.00021 0.58259 109 B 12 S Ryd( 4S) 0.00006 3.34168 110 B 12 px Val( 2p) 0.32701 0.15217 111 B 12 px Ryd( 3p) 0.00155 0.45867 112 B 12 py Val( 2p) 0.41975 0.18203 113 B 12 py Ryd( 3p) 0.00195 0.62330 114 B 12 pz Val( 2p) 0.26486 -0.00986 115 B 12 pz Ryd( 3p) 0.00071 0.46584 116 B 12 dxy Ryd( 3d) 0.00049 1.95861 117 B 12 dxz Ryd( 3d) 0.00021 1.49229 118 B 12 dyz Ryd( 3d) 0.00024 1.46462 119 B 12 dx2y2 Ryd( 3d) 0.00041 2.07145 120 B 12 dz2 Ryd( 3d) 0.00011 1.82065 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.07391 0.99957 2.06688 0.00747 3.07391 C 2 -0.28108 0.99957 2.27496 0.00655 3.28108 C 3 -0.07391 0.99957 2.06688 0.00747 3.07391 C 4 -0.37274 0.99955 2.36727 0.00591 3.37274 C 5 -0.37272 0.99955 2.36726 0.00591 3.37272 H 6 0.11636 0.00000 0.38275 0.00089 0.38364 H 7 0.12292 0.00000 0.37633 0.00075 0.37708 H 8 0.11636 0.00000 0.38274 0.00089 0.38364 H 9 0.12041 0.00000 0.37884 0.00075 0.37959 H 10 -0.02724 0.00000 0.52688 0.00036 0.52724 H 11 0.12041 0.00000 0.37884 0.00075 0.37959 B 12 0.10514 0.99963 1.38930 0.00592 2.39486 ======================================================================= * Total * -0.50000 5.99744 14.95892 0.04364 21.00000 Natural Population -------------------------------------------------------- Core 5.99744 ( 99.9574% of 6) Valence 14.95892 ( 99.7262% of 15) Natural Minimal Basis 20.95636 ( 99.7922% of 21) Natural Rydberg Basis 0.04364 ( 0.2078% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.48)2p( 1.58)3p( 0.01) C 2 [core]2S( 0.50)2p( 1.77) C 3 [core]2S( 0.48)2p( 1.58)3p( 0.01) C 4 [core]2S( 0.55)2p( 1.82) C 5 [core]2S( 0.55)2p( 1.82) H 6 1S( 0.38) H 7 1S( 0.38) H 8 1S( 0.38) H 9 1S( 0.38) H 10 1S( 0.53) H 11 1S( 0.38) B 12 [core]2S( 0.38)2p( 1.01) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 19.72499 1.27501 6 12 0 3 3 3 0.03 2(2) 0.90 19.72499 1.27501 6 12 0 3 3 3 0.03 3(1) 0.80 20.25085 0.74915 6 14 0 1 1 3 0.03 4(2) 0.80 20.25088 0.74912 6 14 0 1 1 3 0.03 5(1) 0.70 18.98982 2.01018 6 15 0 0 2 6 0.30 6(2) 0.70 19.40864 1.59136 6 14 0 1 2 4 0.30 7(3) 0.70 20.41880 0.58120 6 15 0 0 0 2 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99745 ( 99.957% of 6) Valence Lewis 14.42135 ( 96.142% of 15) ================== ============================ Total Lewis 20.41880 ( 97.232% of 21) ----------------------------------------------------- Valence non-Lewis 0.55306 ( 2.634% of 21) Rydberg non-Lewis 0.02814 ( 0.134% of 21) ================== ============================ Total non-Lewis 0.58120 ( 2.768% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99200) BD ( 1) C 1 - C 2 ( 49.33%) 0.7024* C 1 s( 33.41%)p 1.99( 66.54%)d 0.00( 0.04%) -0.0001 0.5780 -0.0083 -0.0002 0.7124 0.0014 0.3958 0.0338 0.0000 0.0000 0.0143 0.0000 0.0000 0.0105 -0.0112 ( 50.67%) 0.7118* C 2 s( 35.58%)p 1.81( 64.39%)d 0.00( 0.03%) -0.0001 0.5964 -0.0046 0.0016 -0.7064 -0.0270 -0.3791 0.0185 0.0000 0.0000 0.0148 0.0000 0.0000 0.0090 -0.0068 2. (0.99324) BD ( 1) C 1 - C 5 ( 50.47%) 0.7104* C 1 s( 37.02%)p 1.70( 62.94%)d 0.00( 0.04%) -0.0001 0.6083 -0.0120 0.0003 -0.0534 -0.0338 -0.7907 -0.0176 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0159 -0.0103 ( 49.53%) 0.7038* C 5 s( 34.00%)p 1.94( 65.96%)d 0.00( 0.04%) 0.0000 0.5827 -0.0201 0.0011 0.0169 -0.0277 0.8108 0.0335 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0178 -0.0099 3. (0.88743) BD ( 2) C 1 - C 5 ( 40.47%) 0.6361* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0112 0.0000 0.0070 -0.0231 0.0000 0.0000 ( 59.53%) 0.7716* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0070 0.0000 0.0066 0.0172 0.0000 0.0000 4. (0.99200) BD ( 1) C 1 - H 6 ( 61.93%) 0.7870* C 1 s( 29.55%)p 2.38( 70.41%)d 0.00( 0.04%) 0.0003 -0.5434 -0.0148 0.0006 0.6983 -0.0108 -0.4649 0.0135 0.0000 0.0000 0.0164 0.0000 0.0000 -0.0051 0.0114 ( 38.07%) 0.6170* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0023 -0.0195 0.0122 0.0000 5. (0.99200) BD ( 1) C 2 - C 3 ( 50.67%) 0.7118* C 2 s( 35.58%)p 1.81( 64.39%)d 0.00( 0.03%) -0.0001 0.5965 -0.0046 0.0016 0.7064 0.0270 -0.3792 0.0185 0.0000 0.0000 -0.0148 0.0000 0.0000 0.0090 -0.0068 ( 49.33%) 0.7024* C 3 s( 33.41%)p 1.99( 66.54%)d 0.00( 0.04%) -0.0001 0.5780 -0.0083 -0.0002 -0.7124 -0.0014 0.3959 0.0338 0.0000 0.0000 -0.0144 0.0000 0.0000 0.0105 -0.0112 6. (0.87261) BD ( 2) C 2 - C 3 ( 64.60%) 0.8038* C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0190 0.0000 0.0069 -0.0112 0.0000 0.0000 ( 35.40%) 0.5950* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0045 0.0000 -0.0253 0.0065 0.0000 0.0000 7. (0.99254) BD ( 1) C 2 - H 7 ( 62.37%) 0.7897* C 2 s( 28.83%)p 2.47( 71.13%)d 0.00( 0.04%) -0.0003 0.5368 0.0136 -0.0017 0.0000 0.0000 0.8433 -0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0183 -0.0079 ( 37.63%) 0.6134* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0037 0.0000 -0.0226 0.0000 8. (0.99324) BD ( 1) C 3 - C 4 ( 50.47%) 0.7104* C 3 s( 37.02%)p 1.70( 62.94%)d 0.00( 0.04%) -0.0001 0.6083 -0.0120 0.0003 0.0534 0.0338 -0.7907 -0.0176 0.0000 0.0000 -0.0006 0.0000 0.0000 -0.0159 -0.0103 ( 49.53%) 0.7038* C 4 s( 34.00%)p 1.94( 65.96%)d 0.00( 0.04%) 0.0000 0.5827 -0.0201 0.0011 -0.0169 0.0277 0.8108 0.0335 0.0000 0.0000 -0.0011 0.0000 0.0000 -0.0178 -0.0099 9. (0.99200) BD ( 1) C 3 - H 8 ( 61.93%) 0.7870* C 3 s( 29.55%)p 2.38( 70.41%)d 0.00( 0.04%) -0.0003 0.5434 0.0148 -0.0006 0.6983 -0.0108 0.4649 -0.0135 0.0000 0.0000 0.0164 0.0000 0.0000 0.0051 -0.0114 ( 38.07%) 0.6170* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0023 -0.0195 -0.0122 0.0000 10. (0.99196) BD ( 1) C 4 - H 9 ( 62.18%) 0.7885* C 4 s( 28.09%)p 2.56( 71.87%)d 0.00( 0.04%) -0.0003 0.5300 -0.0014 -0.0020 0.7654 -0.0030 -0.3646 -0.0049 0.0000 0.0000 -0.0115 0.0000 0.0000 0.0134 -0.0096 ( 37.82%) 0.6150* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0030 -0.0200 0.0101 0.0000 11. (0.98847) BD ( 1) C 4 - B 12 ( 66.97%) 0.8184* C 4 s( 37.84%)p 1.64( 62.15%)d 0.00( 0.01%) 0.0001 -0.6149 -0.0181 -0.0014 0.6426 -0.0330 0.4554 0.0104 0.0000 0.0000 -0.0072 0.0000 0.0000 -0.0055 0.0029 ( 33.03%) 0.5747* B 12 s( 32.43%)p 2.08( 67.48%)d 0.00( 0.09%) 0.0000 -0.5695 0.0003 -0.0040 -0.7058 -0.0338 -0.4184 0.0204 0.0000 0.0000 -0.0260 0.0000 0.0000 -0.0096 0.0097 12. (0.75970) BD ( 2) C 4 - B 12 ( 74.63%) 0.8639* C 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0160 0.0000 -0.0086 0.0103 0.0000 0.0000 ( 25.37%) 0.5037* B 12 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9984 -0.0461 0.0000 0.0166 0.0299 0.0000 0.0000 13. (0.99196) BD ( 1) C 5 - H 11 ( 62.18%) 0.7885* C 5 s( 28.09%)p 2.56( 71.87%)d 0.00( 0.04%) 0.0003 -0.5300 0.0014 0.0020 0.7654 -0.0030 0.3645 0.0049 0.0000 0.0000 -0.0115 0.0000 0.0000 -0.0134 0.0096 ( 37.82%) 0.6150* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0030 -0.0200 -0.0101 0.0000 14. (0.98846) BD ( 1) C 5 - B 12 ( 66.97%) 0.8184* C 5 s( 37.84%)p 1.64( 62.15%)d 0.00( 0.01%) -0.0001 0.6148 0.0181 0.0014 0.6426 -0.0330 -0.4554 -0.0104 0.0000 0.0000 -0.0072 0.0000 0.0000 0.0055 -0.0029 ( 33.03%) 0.5747* B 12 s( 32.43%)p 2.08( 67.48%)d 0.00( 0.09%) 0.0000 0.5695 -0.0003 0.0040 -0.7058 -0.0338 0.4185 -0.0204 0.0000 0.0000 -0.0260 0.0000 0.0000 0.0096 -0.0097 15. (0.99373) BD ( 1) H 10 - B 12 ( 52.98%) 0.7279* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0011 0.0000 0.0193 0.0000 ( 47.02%) 0.6857* B 12 s( 35.09%)p 1.85( 64.85%)d 0.00( 0.06%) -0.0004 0.5924 0.0062 -0.0046 0.0000 0.0000 -0.8052 0.0112 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.0084 16. (0.99957) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (0.99958) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (0.99957) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.99955) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (0.99955) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.99963) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00270) RY*( 1) C 1 s( 0.04%)p99.99( 91.90%)d99.99( 8.06%) 0.0000 0.0123 0.0142 -0.0061 0.0233 0.8764 -0.0225 -0.3872 0.0000 0.0000 -0.2727 0.0000 0.0000 0.0746 -0.0253 23. (0.00168) RY*( 2) C 1 s( 0.19%)p99.99( 98.25%)d 8.20( 1.56%) 0.0000 0.0041 0.0395 -0.0180 -0.0272 0.3929 -0.0304 0.9091 0.0000 0.0001 -0.0560 0.0000 0.0000 -0.1115 -0.0013 24. (0.00052) RY*( 3) C 1 s( 0.00%)p 1.00( 2.56%)d38.05( 97.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0178 0.1590 0.0000 0.5105 0.8449 0.0000 0.0000 25. (0.00017) RY*( 4) C 1 s( 0.00%)p 1.00( 88.49%)d 0.13( 11.51%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0027 0.9407 -0.0001 0.1814 -0.2868 -0.0001 0.0000 26. (0.00012) RY*( 5) C 1 s( 94.53%)p 0.01( 0.77%)d 0.05( 4.70%) 0.0000 0.0041 0.9689 0.0804 0.0200 -0.0822 -0.0092 -0.0221 0.0000 -0.0002 -0.1998 -0.0001 0.0000 -0.0421 0.0730 27. (0.00007) RY*( 6) C 1 s( 2.69%)p 0.85( 2.29%)d35.26( 95.01%) 28. (0.00002) RY*( 7) C 1 s( 78.39%)p 0.00( 0.08%)d 0.27( 21.53%) 29. (0.00001) RY*( 8) C 1 s( 3.12%)p 2.17( 6.77%)d28.84( 90.11%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 9.01%)d10.10( 90.99%) 31. (0.00000) RY*(10) C 1 s( 21.05%)p 0.00( 0.04%)d 3.75( 78.91%) 32. (0.00232) RY*( 1) C 2 s( 0.09%)p99.99( 92.63%)d81.48( 7.28%) 0.0000 -0.0143 0.0262 0.0004 0.0000 0.0000 0.0297 0.9620 0.0000 0.0000 0.0000 0.0000 0.0000 0.2675 0.0355 33. (0.00112) RY*( 2) C 2 s( 0.00%)p 1.00( 97.27%)d 0.03( 2.73%) 0.0000 0.0000 0.0000 0.0000 -0.0342 0.9857 0.0000 0.0000 0.0000 0.0000 0.1652 0.0000 0.0000 0.0000 0.0000 34. (0.00047) RY*( 3) C 2 s( 0.00%)p 1.00( 87.85%)d 0.14( 12.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9372 0.0000 0.1265 -0.3248 0.0000 0.0000 35. (0.00030) RY*( 4) C 2 s( 0.00%)p 1.00( 1.43%)d68.84( 98.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 -0.1194 0.0000 0.9919 0.0415 0.0000 0.0000 36. (0.00016) RY*( 5) C 2 s( 98.44%)p 0.00( 0.03%)d 0.02( 1.53%) 0.0000 -0.0008 0.9787 0.1631 0.0000 0.0000 -0.0162 -0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0929 0.0818 37. (0.00006) RY*( 6) C 2 s( 0.00%)p 1.00( 2.77%)d35.04( 97.23%) 38. (0.00003) RY*( 7) C 2 s( 40.60%)p 0.01( 0.38%)d 1.45( 59.01%) 39. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 10.73%)d 8.32( 89.27%) 40. (0.00001) RY*( 9) C 2 s( 4.97%)p 1.39( 6.93%)d17.72( 88.09%) 41. (0.00000) RY*(10) C 2 s( 55.91%)p 0.00( 0.08%)d 0.79( 44.02%) 42. (0.00270) RY*( 1) C 3 s( 0.04%)p99.99( 91.90%)d99.99( 8.06%) 0.0000 0.0123 0.0142 -0.0061 -0.0233 -0.8764 -0.0225 -0.3872 0.0000 0.0000 0.2727 0.0000 0.0000 0.0746 -0.0253 43. (0.00168) RY*( 2) C 3 s( 0.19%)p99.99( 98.25%)d 8.21( 1.56%) 0.0000 0.0041 0.0394 -0.0180 0.0272 -0.3928 -0.0304 0.9092 0.0000 0.0000 0.0560 0.0000 0.0000 -0.1115 -0.0013 44. (0.00062) RY*( 3) C 3 s( 0.00%)p 1.00( 6.74%)d13.83( 93.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0174 0.2591 0.0000 -0.5264 0.8096 0.0000 0.0000 45. (0.00017) RY*( 4) C 3 s( 0.00%)p 1.00( 84.31%)d 0.19( 15.69%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0034 0.9182 0.0001 -0.1258 -0.3756 -0.0001 0.0000 46. (0.00012) RY*( 5) C 3 s( 94.53%)p 0.01( 0.77%)d 0.05( 4.70%) 0.0000 0.0041 0.9689 0.0804 -0.0200 0.0822 -0.0091 -0.0221 0.0000 -0.0002 0.1998 0.0001 0.0000 -0.0422 0.0730 47. (0.00007) RY*( 6) C 3 s( 2.70%)p 0.85( 2.29%)d35.23( 95.01%) 48. (0.00002) RY*( 7) C 3 s( 78.39%)p 0.00( 0.08%)d 0.27( 21.53%) 49. (0.00001) RY*( 8) C 3 s( 3.12%)p 2.17( 6.77%)d28.84( 90.11%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 9.01%)d10.10( 90.99%) 51. (0.00000) RY*(10) C 3 s( 21.05%)p 0.00( 0.04%)d 3.75( 78.91%) 52. (0.00174) RY*( 1) C 4 s( 0.74%)p99.99( 92.13%)d 9.61( 7.13%) 0.0000 -0.0315 0.0801 0.0044 0.0282 0.9546 -0.0053 -0.0962 0.0000 0.0000 0.2443 0.0000 0.0000 -0.1064 0.0159 53. (0.00095) RY*( 2) C 4 s( 2.40%)p39.88( 95.80%)d 0.75( 1.80%) 0.0000 0.0149 0.1518 -0.0276 0.0021 -0.1285 0.0346 -0.9697 0.0000 0.0001 0.0164 0.0000 0.0000 -0.1327 -0.0115 54. (0.00033) RY*( 3) C 4 s( 0.00%)p 1.00( 68.20%)d 0.47( 31.80%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0084 0.8258 0.0000 0.0979 0.5553 0.0000 0.0000 55. (0.00007) RY*( 4) C 4 s( 86.19%)p 0.01( 1.11%)d 0.15( 12.70%) 56. (0.00003) RY*( 5) C 4 s( 0.00%)p 1.00( 15.39%)d 5.50( 84.61%) 57. (0.00003) RY*( 6) C 4 s( 4.22%)p 0.42( 1.77%)d22.29( 94.02%) 58. (0.00000) RY*( 7) C 4 s( 99.06%)p 0.00( 0.08%)d 0.01( 0.87%) 59. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 16.42%)d 5.09( 83.58%) 60. (0.00000) RY*( 9) C 4 s( 6.60%)p 1.38( 9.10%)d12.76( 84.30%) 61. (0.00001) RY*(10) C 4 s( 0.86%)p 0.04( 0.03%)d99.99( 99.10%) 62. (0.00174) RY*( 1) C 5 s( 0.74%)p99.99( 92.13%)d 9.61( 7.13%) 0.0000 -0.0315 0.0800 0.0044 -0.0282 -0.9546 -0.0053 -0.0962 0.0000 0.0001 -0.2443 0.0000 0.0000 -0.1064 0.0159 63. (0.00095) RY*( 2) C 5 s( 2.40%)p39.87( 95.80%)d 0.75( 1.80%) 0.0000 0.0149 0.1518 -0.0276 -0.0021 0.1285 0.0346 -0.9697 0.0000 0.0001 -0.0163 0.0000 0.0000 -0.1327 -0.0115 64. (0.00036) RY*( 3) C 5 s( 0.00%)p 1.00( 68.52%)d 0.46( 31.48%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0031 0.8278 0.0000 -0.0942 0.5531 0.0000 0.0000 65. (0.00007) RY*( 4) C 5 s( 86.19%)p 0.01( 1.11%)d 0.15( 12.70%) 66. (0.00003) RY*( 5) C 5 s( 0.00%)p 1.00( 15.09%)d 5.63( 84.91%) 67. (0.00003) RY*( 6) C 5 s( 4.22%)p 0.42( 1.77%)d22.27( 94.01%) 68. (0.00000) RY*( 7) C 5 s( 99.06%)p 0.00( 0.08%)d 0.01( 0.87%) 69. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 16.42%)d 5.09( 83.58%) 70. (0.00000) RY*( 9) C 5 s( 6.60%)p 1.38( 9.10%)d12.76( 84.30%) 71. (0.00001) RY*(10) C 5 s( 0.86%)p 0.04( 0.03%)d99.99( 99.10%) 72. (0.00060) RY*( 1) H 6 s( 99.98%)p 0.00( 0.02%) -0.0023 0.9999 -0.0056 -0.0140 0.0000 73. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 74. (0.00002) RY*( 3) H 6 s( 0.03%)p99.99( 99.97%) 75. (0.00001) RY*( 4) H 6 s( 0.04%)p99.99( 99.96%) 76. (0.00043) RY*( 1) H 7 s( 99.98%)p 0.00( 0.02%) -0.0034 0.9999 0.0000 0.0135 0.0000 77. (0.00009) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 78. (0.00003) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 79. (0.00001) RY*( 4) H 7 s( 0.07%)p99.99( 99.93%) 80. (0.00060) RY*( 1) H 8 s( 99.98%)p 0.00( 0.02%) -0.0023 0.9999 0.0056 -0.0140 0.0000 81. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 82. (0.00002) RY*( 3) H 8 s( 0.03%)p99.99( 99.97%) 83. (0.00001) RY*( 4) H 8 s( 0.04%)p99.99( 99.96%) 84. (0.00042) RY*( 1) H 9 s( 99.81%)p 0.00( 0.19%) -0.0038 0.9991 -0.0431 0.0001 0.0000 85. (0.00006) RY*( 2) H 9 s( 0.05%)p99.99( 99.95%) 86. (0.00007) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 87. (0.00001) RY*( 4) H 9 s( 0.19%)p99.99( 99.81%) 88. (0.00014) RY*( 1) H 10 s( 99.82%)p 0.00( 0.18%) -0.0019 0.9991 0.0000 0.0426 0.0000 89. (0.00000) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 90. (0.00000) RY*( 3) H 10 s( 0.22%)p99.99( 99.78%) 91. (0.00001) RY*( 4) H 10 s( 0.00%)p 1.00(100.00%) 92. (0.00042) RY*( 1) H 11 s( 99.81%)p 0.00( 0.19%) -0.0038 0.9991 0.0431 0.0001 0.0000 93. (0.00006) RY*( 2) H 11 s( 0.05%)p99.99( 99.95%) 94. (0.00007) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 95. (0.00001) RY*( 4) H 11 s( 0.19%)p99.99( 99.81%) 96. (0.00183) RY*( 1) B 12 s( 2.43%)p37.54( 91.24%)d 2.60( 6.33%) 0.0000 -0.0152 0.1549 0.0089 0.0000 0.0000 -0.0307 -0.9547 0.0000 0.0000 0.0000 0.0000 0.0000 0.2494 0.0329 97. (0.00093) RY*( 2) B 12 s( 0.00%)p 1.00( 99.05%)d 0.01( 0.95%) 0.0000 0.0000 0.0000 0.0000 -0.0441 0.9943 0.0000 0.0000 0.0000 0.0000 -0.0973 0.0000 0.0000 0.0000 0.0000 98. (0.00028) RY*( 3) B 12 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0144 0.0672 0.0000 0.9971 0.0311 0.0000 0.0000 99. (0.00016) RY*( 4) B 12 s( 95.14%)p 0.01( 1.29%)d 0.04( 3.57%) 0.0000 -0.0010 0.9610 0.1667 0.0000 0.0000 0.0116 0.1129 0.0000 0.0003 0.0000 -0.0001 0.0001 -0.1776 0.0644 100. (0.00010) RY*( 5) B 12 s( 0.00%)p 1.00( 81.12%)d 0.23( 18.88%) 0.0000 0.0000 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0300 -0.9002 0.0000 0.0736 -0.4282 0.0000 0.0001 101. (0.00004) RY*( 6) B 12 s( 0.00%)p 1.00( 1.08%)d91.45( 98.92%) 102. (0.00005) RY*( 7) B 12 s( 88.41%)p 0.00( 0.08%)d 0.13( 11.51%) 103. (0.00000) RY*( 8) B 12 s( 0.00%)p 1.00( 18.53%)d 4.40( 81.47%) 104. (0.00001) RY*( 9) B 12 s( 2.34%)p 3.15( 7.38%)d38.51( 90.28%) 105. (0.00000) RY*(10) B 12 s( 11.72%)p 0.01( 0.07%)d 7.53( 88.21%) 106. (0.00875) BD*( 1) C 1 - C 2 ( 50.67%) 0.7118* C 1 s( 33.41%)p 1.99( 66.54%)d 0.00( 0.04%) -0.0001 0.5780 -0.0083 -0.0002 0.7124 0.0014 0.3958 0.0338 0.0000 0.0000 0.0143 0.0000 0.0000 0.0105 -0.0112 ( 49.33%) -0.7024* C 2 s( 35.58%)p 1.81( 64.39%)d 0.00( 0.03%) -0.0001 0.5964 -0.0046 0.0016 -0.7064 -0.0270 -0.3791 0.0185 0.0000 0.0000 0.0148 0.0000 0.0000 0.0090 -0.0068 107. (0.00768) BD*( 1) C 1 - C 5 ( 49.53%) 0.7038* C 1 s( 37.02%)p 1.70( 62.94%)d 0.00( 0.04%) 0.0001 -0.6083 0.0120 -0.0003 0.0534 0.0338 0.7907 0.0176 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0159 0.0103 ( 50.47%) -0.7104* C 5 s( 34.00%)p 1.94( 65.96%)d 0.00( 0.04%) 0.0000 -0.5827 0.0201 -0.0011 -0.0169 0.0277 -0.8108 -0.0335 0.0000 0.0000 -0.0011 0.0000 0.0000 0.0178 0.0099 108. (0.15674) BD*( 2) C 1 - C 5 ( 59.53%) 0.7716* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0112 0.0000 0.0070 -0.0231 0.0000 0.0000 ( 40.47%) -0.6361* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0070 0.0000 0.0066 0.0172 0.0000 0.0000 109. (0.00863) BD*( 1) C 1 - H 6 ( 38.07%) 0.6170* C 1 s( 29.55%)p 2.38( 70.41%)d 0.00( 0.04%) -0.0003 0.5434 0.0148 -0.0006 -0.6983 0.0108 0.4649 -0.0135 0.0000 0.0000 -0.0164 0.0000 0.0000 0.0051 -0.0114 ( 61.93%) -0.7870* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0023 0.0195 -0.0122 0.0000 110. (0.00875) BD*( 1) C 2 - C 3 ( 49.33%) 0.7024* C 2 s( 35.58%)p 1.81( 64.39%)d 0.00( 0.03%) 0.0001 -0.5965 0.0046 -0.0016 -0.7064 -0.0270 0.3792 -0.0185 0.0000 0.0000 0.0148 0.0000 0.0000 -0.0090 0.0068 ( 50.67%) -0.7118* C 3 s( 33.41%)p 1.99( 66.54%)d 0.00( 0.04%) 0.0001 -0.5780 0.0083 0.0002 0.7124 0.0014 -0.3959 -0.0338 0.0000 0.0000 0.0144 0.0000 0.0000 -0.0105 0.0112 111. (0.22207) BD*( 2) C 2 - C 3 ( 35.40%) 0.5950* C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0190 0.0000 -0.0069 0.0112 0.0000 0.0000 ( 64.60%) -0.8038* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0045 0.0000 0.0253 -0.0065 0.0000 0.0000 112. (0.00484) BD*( 1) C 2 - H 7 ( 37.63%) 0.6134* C 2 s( 28.83%)p 2.47( 71.13%)d 0.00( 0.04%) 0.0003 -0.5368 -0.0136 0.0017 0.0000 0.0000 -0.8433 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0183 0.0079 ( 62.37%) -0.7897* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0037 0.0000 0.0226 0.0000 113. (0.00768) BD*( 1) C 3 - C 4 ( 49.53%) 0.7038* C 3 s( 37.02%)p 1.70( 62.94%)d 0.00( 0.04%) 0.0001 -0.6083 0.0120 -0.0003 -0.0534 -0.0338 0.7907 0.0176 0.0000 0.0000 0.0006 0.0000 0.0000 0.0159 0.0103 ( 50.47%) -0.7104* C 4 s( 34.00%)p 1.94( 65.96%)d 0.00( 0.04%) 0.0000 -0.5827 0.0201 -0.0011 0.0169 -0.0277 -0.8108 -0.0335 0.0000 0.0000 0.0011 0.0000 0.0000 0.0178 0.0099 114. (0.00863) BD*( 1) C 3 - H 8 ( 38.07%) 0.6170* C 3 s( 29.55%)p 2.38( 70.41%)d 0.00( 0.04%) 0.0003 -0.5434 -0.0148 0.0006 -0.6983 0.0108 -0.4649 0.0135 0.0000 0.0000 -0.0164 0.0000 0.0000 -0.0051 0.0114 ( 61.93%) -0.7870* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0023 0.0195 0.0122 0.0000 115. (0.00620) BD*( 1) C 4 - H 9 ( 37.82%) 0.6150* C 4 s( 28.09%)p 2.56( 71.87%)d 0.00( 0.04%) 0.0003 -0.5300 0.0014 0.0020 -0.7654 0.0030 0.3646 0.0049 0.0000 0.0000 0.0115 0.0000 0.0000 -0.0134 0.0096 ( 62.18%) -0.7885* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0030 0.0200 -0.0101 0.0000 116. (0.00395) BD*( 1) C 4 - B 12 ( 33.03%) 0.5747* C 4 s( 37.84%)p 1.64( 62.15%)d 0.00( 0.01%) -0.0001 0.6149 0.0181 0.0014 -0.6426 0.0330 -0.4554 -0.0104 0.0000 0.0000 0.0072 0.0000 0.0000 0.0055 -0.0029 ( 66.97%) -0.8184* B 12 s( 32.43%)p 2.08( 67.48%)d 0.00( 0.09%) 0.0000 0.5695 -0.0003 0.0040 0.7058 0.0338 0.4184 -0.0204 0.0000 0.0000 0.0260 0.0000 0.0000 0.0096 -0.0097 117. (0.09771) BD*( 2) C 4 - B 12 ( 25.37%) 0.5037* C 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 0.0160 0.0000 0.0086 -0.0103 0.0000 0.0000 ( 74.63%) -0.8639* B 12 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.9984 0.0461 0.0000 -0.0166 -0.0299 0.0000 0.0000 118. (0.00620) BD*( 1) C 5 - H 11 ( 37.82%) 0.6150* C 5 s( 28.09%)p 2.56( 71.87%)d 0.00( 0.04%) -0.0003 0.5300 -0.0014 -0.0020 -0.7654 0.0030 -0.3645 -0.0049 0.0000 0.0000 0.0115 0.0000 0.0000 0.0134 -0.0096 ( 62.18%) -0.7885* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0030 0.0200 0.0101 0.0000 119. (0.00395) BD*( 1) C 5 - B 12 ( 33.03%) 0.5747* C 5 s( 37.84%)p 1.64( 62.15%)d 0.00( 0.01%) 0.0001 -0.6148 -0.0181 -0.0014 -0.6426 0.0330 0.4554 0.0104 0.0000 0.0000 0.0072 0.0000 0.0000 -0.0055 0.0029 ( 66.97%) -0.8184* B 12 s( 32.43%)p 2.08( 67.48%)d 0.00( 0.09%) 0.0000 -0.5695 0.0003 -0.0040 0.7058 0.0338 -0.4185 0.0204 0.0000 0.0000 0.0260 0.0000 0.0000 -0.0096 0.0097 120. (0.00129) BD*( 1) H 10 - B 12 ( 47.02%) 0.6857* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0011 0.0000 -0.0193 0.0000 ( 52.98%) -0.7279* B 12 s( 35.09%)p 1.85( 64.85%)d 0.00( 0.06%) 0.0004 -0.5924 -0.0062 0.0046 0.0000 0.0000 0.8052 -0.0112 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0226 0.0084 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 28.5 90.0 31.0 2.6 90.0 206.2 2.3 2. BD ( 1) C 1 - C 5 90.0 267.3 90.0 263.8 3.5 90.0 90.7 3.4 3. BD ( 2) C 1 - C 5 90.0 267.3 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 331.5 90.0 333.8 2.3 90.0 149.0 2.6 6. BD ( 2) C 2 - C 3 90.0 331.5 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 272.7 90.0 276.2 3.5 90.0 89.3 3.4 11. BD ( 1) C 4 - B 12 90.0 212.1 90.0 217.4 5.2 90.0 28.3 3.8 12. BD ( 2) C 4 - B 12 90.0 212.1 0.0 0.0 90.0 0.0 0.0 90.0 14. BD ( 1) C 5 - B 12 90.0 327.9 90.0 322.6 5.2 90.0 151.7 3.8 108. BD*( 2) C 1 - C 5 90.0 267.3 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 331.5 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 0.90 1.41 0.045 1. BD ( 1) C 1 - C 2 / 62. RY*( 1) C 5 0.61 2.01 0.044 1. BD ( 1) C 1 - C 2 / 63. RY*( 2) C 5 0.32 1.50 0.028 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 1 - C 5 1.27 1.30 0.051 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 6 0.36 1.17 0.026 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 0.77 1.23 0.039 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 7 0.33 1.16 0.025 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 8 0.90 1.17 0.041 1. BD ( 1) C 1 - C 2 /118. BD*( 1) C 5 - H 11 1.00 1.18 0.043 2. BD ( 1) C 1 - C 5 / 32. RY*( 1) C 2 0.40 1.95 0.035 2. BD ( 1) C 1 - C 5 / 33. RY*( 2) C 2 0.61 1.45 0.038 2. BD ( 1) C 1 - C 5 / 97. RY*( 2) B 12 0.41 1.15 0.027 2. BD ( 1) C 1 - C 5 /106. BD*( 1) C 1 - C 2 1.22 1.24 0.049 2. BD ( 1) C 1 - C 5 /109. BD*( 1) C 1 - H 6 0.75 1.18 0.038 2. BD ( 1) C 1 - C 5 /112. BD*( 1) C 2 - H 7 0.86 1.17 0.040 2. BD ( 1) C 1 - C 5 /118. BD*( 1) C 5 - H 11 0.43 1.19 0.029 2. BD ( 1) C 1 - C 5 /119. BD*( 1) C 5 - B 12 0.96 1.19 0.043 2. BD ( 1) C 1 - C 5 /120. BD*( 1) H 10 - B 12 0.27 1.22 0.023 3. BD ( 2) C 1 - C 5 / 34. RY*( 3) C 2 0.34 0.98 0.025 3. BD ( 2) C 1 - C 5 /100. RY*( 5) B 12 0.47 0.89 0.027 3. BD ( 2) C 1 - C 5 /108. BD*( 2) C 1 - C 5 0.43 0.29 0.014 3. BD ( 2) C 1 - C 5 /111. BD*( 2) C 2 - C 3 4.73 0.27 0.047 3. BD ( 2) C 1 - C 5 /117. BD*( 2) C 4 - B 12 9.41 0.31 0.069 4. BD ( 1) C 1 - H 6 / 32. RY*( 1) C 2 0.51 1.77 0.038 4. BD ( 1) C 1 - H 6 / 62. RY*( 1) C 5 0.53 1.83 0.039 4. BD ( 1) C 1 - H 6 /107. BD*( 1) C 1 - C 5 0.53 1.13 0.031 4. BD ( 1) C 1 - H 6 /110. BD*( 1) C 2 - C 3 1.82 1.05 0.055 4. BD ( 1) C 1 - H 6 /119. BD*( 1) C 5 - B 12 1.51 1.00 0.049 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 0.90 1.41 0.045 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 0.61 2.01 0.044 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 0.32 1.50 0.028 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 0.77 1.23 0.039 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 6 0.90 1.17 0.041 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 7 0.33 1.16 0.025 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 1.27 1.30 0.051 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 8 0.36 1.17 0.026 5. BD ( 1) C 2 - C 3 /115. BD*( 1) C 4 - H 9 1.00 1.18 0.043 6. BD ( 2) C 2 - C 3 / 24. RY*( 3) C 1 0.33 2.18 0.036 6. BD ( 2) C 2 - C 3 / 25. RY*( 4) C 1 0.56 1.01 0.032 6. BD ( 2) C 2 - C 3 / 54. RY*( 3) C 4 0.53 1.30 0.035 6. BD ( 2) C 2 - C 3 /108. BD*( 2) C 1 - C 5 14.09 0.30 0.083 6. BD ( 2) C 2 - C 3 /117. BD*( 2) C 4 - B 12 2.71 0.32 0.038 7. BD ( 1) C 2 - H 7 / 22. RY*( 1) C 1 0.54 1.75 0.039 7. BD ( 1) C 2 - H 7 / 42. RY*( 1) C 3 0.54 1.75 0.039 7. BD ( 1) C 2 - H 7 /107. BD*( 1) C 1 - C 5 1.77 1.15 0.057 7. BD ( 1) C 2 - H 7 /113. BD*( 1) C 3 - C 4 1.77 1.15 0.057 8. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.40 1.95 0.035 8. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 0.61 1.45 0.038 8. BD ( 1) C 3 - C 4 / 97. RY*( 2) B 12 0.41 1.15 0.027 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - C 3 1.22 1.24 0.049 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 7 0.86 1.17 0.040 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 8 0.75 1.18 0.038 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - H 9 0.43 1.19 0.029 8. BD ( 1) C 3 - C 4 /116. BD*( 1) C 4 - B 12 0.96 1.19 0.043 8. BD ( 1) C 3 - C 4 /120. BD*( 1) H 10 - B 12 0.27 1.22 0.023 9. BD ( 1) C 3 - H 8 / 32. RY*( 1) C 2 0.51 1.77 0.038 9. BD ( 1) C 3 - H 8 / 52. RY*( 1) C 4 0.53 1.83 0.039 9. BD ( 1) C 3 - H 8 /106. BD*( 1) C 1 - C 2 1.82 1.05 0.055 9. BD ( 1) C 3 - H 8 /113. BD*( 1) C 3 - C 4 0.53 1.13 0.031 9. BD ( 1) C 3 - H 8 /116. BD*( 1) C 4 - B 12 1.51 1.00 0.049 10. BD ( 1) C 4 - H 9 / 42. RY*( 1) C 3 0.60 1.72 0.041 10. BD ( 1) C 4 - H 9 / 96. RY*( 1) B 12 0.25 1.21 0.022 10. BD ( 1) C 4 - H 9 /110. BD*( 1) C 2 - C 3 2.51 1.04 0.065 10. BD ( 1) C 4 - H 9 /113. BD*( 1) C 3 - C 4 0.36 1.12 0.025 10. BD ( 1) C 4 - H 9 /116. BD*( 1) C 4 - B 12 0.29 0.99 0.021 10. BD ( 1) C 4 - H 9 /119. BD*( 1) C 5 - B 12 0.42 0.99 0.026 11. BD ( 1) C 4 - B 12 / 42. RY*( 1) C 3 0.60 1.75 0.041 11. BD ( 1) C 4 - B 12 / 43. RY*( 2) C 3 0.72 1.26 0.038 11. BD ( 1) C 4 - B 12 / 63. RY*( 2) C 5 0.42 1.35 0.030 11. BD ( 1) C 4 - B 12 /113. BD*( 1) C 3 - C 4 1.37 1.15 0.050 11. BD ( 1) C 4 - B 12 /114. BD*( 1) C 3 - H 8 2.30 1.02 0.061 11. BD ( 1) C 4 - B 12 /115. BD*( 1) C 4 - H 9 0.40 1.03 0.026 11. BD ( 1) C 4 - B 12 /118. BD*( 1) C 5 - H 11 1.13 1.03 0.043 12. BD ( 2) C 4 - B 12 / 45. RY*( 4) C 3 1.28 1.00 0.052 12. BD ( 2) C 4 - B 12 / 54. RY*( 3) C 4 0.53 1.23 0.037 12. BD ( 2) C 4 - B 12 /108. BD*( 2) C 1 - C 5 3.24 0.23 0.036 12. BD ( 2) C 4 - B 12 /111. BD*( 2) C 2 - C 3 30.76 0.20 0.101 13. BD ( 1) C 5 - H 11 / 22. RY*( 1) C 1 0.60 1.72 0.041 13. BD ( 1) C 5 - H 11 / 96. RY*( 1) B 12 0.25 1.21 0.022 13. BD ( 1) C 5 - H 11 /106. BD*( 1) C 1 - C 2 2.51 1.04 0.065 13. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 5 0.36 1.12 0.025 13. BD ( 1) C 5 - H 11 /116. BD*( 1) C 4 - B 12 0.42 0.99 0.026 13. BD ( 1) C 5 - H 11 /119. BD*( 1) C 5 - B 12 0.29 0.99 0.021 14. BD ( 1) C 5 - B 12 / 22. RY*( 1) C 1 0.60 1.75 0.041 14. BD ( 1) C 5 - B 12 / 23. RY*( 2) C 1 0.72 1.26 0.038 14. BD ( 1) C 5 - B 12 / 53. RY*( 2) C 4 0.42 1.35 0.030 14. BD ( 1) C 5 - B 12 /107. BD*( 1) C 1 - C 5 1.37 1.15 0.050 14. BD ( 1) C 5 - B 12 /109. BD*( 1) C 1 - H 6 2.30 1.02 0.061 14. BD ( 1) C 5 - B 12 /115. BD*( 1) C 4 - H 9 1.13 1.03 0.043 14. BD ( 1) C 5 - B 12 /118. BD*( 1) C 5 - H 11 0.40 1.03 0.026 15. BD ( 1) H 10 - B 12 / 52. RY*( 1) C 4 0.38 1.71 0.032 15. BD ( 1) H 10 - B 12 / 62. RY*( 1) C 5 0.38 1.71 0.032 15. BD ( 1) H 10 - B 12 /107. BD*( 1) C 1 - C 5 1.36 1.00 0.047 15. BD ( 1) H 10 - B 12 /113. BD*( 1) C 3 - C 4 1.36 1.00 0.047 16. CR ( 1) C 1 / 33. RY*( 2) C 2 0.71 10.80 0.110 16. CR ( 1) C 1 / 63. RY*( 2) C 5 1.05 10.86 0.135 16. CR ( 1) C 1 /107. BD*( 1) C 1 - C 5 0.25 10.66 0.066 16. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.35 10.59 0.077 16. CR ( 1) C 1 /112. BD*( 1) C 2 - H 7 0.25 10.52 0.065 16. CR ( 1) C 1 /118. BD*( 1) C 5 - H 11 0.25 10.54 0.065 16. CR ( 1) C 1 /119. BD*( 1) C 5 - B 12 0.46 10.53 0.088 17. CR ( 1) C 2 / 23. RY*( 2) C 1 0.66 10.80 0.107 17. CR ( 1) C 2 / 26. RY*( 5) C 1 0.27 11.16 0.070 17. CR ( 1) C 2 / 43. RY*( 2) C 3 0.66 10.80 0.107 17. CR ( 1) C 2 / 46. RY*( 5) C 3 0.27 11.16 0.070 17. CR ( 1) C 2 /107. BD*( 1) C 1 - C 5 0.35 10.69 0.077 17. CR ( 1) C 2 /109. BD*( 1) C 1 - H 6 0.25 10.56 0.065 17. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.35 10.69 0.077 17. CR ( 1) C 2 /114. BD*( 1) C 3 - H 8 0.25 10.56 0.065 18. CR ( 1) C 3 / 33. RY*( 2) C 2 0.71 10.80 0.110 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.05 10.86 0.135 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.35 10.59 0.077 18. CR ( 1) C 3 /112. BD*( 1) C 2 - H 7 0.25 10.52 0.065 18. CR ( 1) C 3 /113. BD*( 1) C 3 - C 4 0.25 10.66 0.066 18. CR ( 1) C 3 /115. BD*( 1) C 4 - H 9 0.25 10.54 0.065 18. CR ( 1) C 3 /116. BD*( 1) C 4 - B 12 0.46 10.53 0.088 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.09 10.75 0.137 19. CR ( 1) C 4 / 97. RY*( 2) B 12 0.65 10.48 0.105 19. CR ( 1) C 4 /110. BD*( 1) C 2 - C 3 0.42 10.57 0.084 19. CR ( 1) C 4 /114. BD*( 1) C 3 - H 8 0.41 10.51 0.083 20. CR ( 1) C 5 / 23. RY*( 2) C 1 1.09 10.75 0.137 20. CR ( 1) C 5 / 97. RY*( 2) B 12 0.65 10.48 0.104 20. CR ( 1) C 5 /106. BD*( 1) C 1 - C 2 0.42 10.57 0.084 20. CR ( 1) C 5 /109. BD*( 1) C 1 - H 6 0.41 10.51 0.083 21. CR ( 1) B 12 / 88. RY*( 1) H 10 0.28 7.38 0.057 21. CR ( 1) B 12 /107. BD*( 1) C 1 - C 5 0.32 7.24 0.061 21. CR ( 1) B 12 /113. BD*( 1) C 3 - C 4 0.32 7.24 0.061 21. CR ( 1) B 12 /115. BD*( 1) C 4 - H 9 0.38 7.12 0.066 21. CR ( 1) B 12 /118. BD*( 1) C 5 - H 11 0.38 7.12 0.066 108. BD*( 2) C 1 - C 5 / 25. RY*( 4) C 1 1.32 0.71 0.098 108. BD*( 2) C 1 - C 5 / 64. RY*( 3) C 5 0.89 1.00 0.095 108. BD*( 2) C 1 - C 5 /117. BD*( 2) C 4 - B 12 33.17 0.02 0.068 111. BD*( 2) C 2 - C 3 / 34. RY*( 3) C 2 1.01 0.72 0.072 111. BD*( 2) C 2 - C 3 / 44. RY*( 3) C 3 0.41 1.84 0.073 111. BD*( 2) C 2 - C 3 / 45. RY*( 4) C 3 0.96 0.79 0.074 111. BD*( 2) C 2 - C 3 / 54. RY*( 3) C 4 0.46 1.02 0.058 111. BD*( 2) C 2 - C 3 /108. BD*( 2) C 1 - C 5 57.41 0.02 0.074 111. BD*( 2) C 2 - C 3 /117. BD*( 2) C 4 - B 12 21.84 0.04 0.070 117. BD*( 2) C 4 - B 12 /100. RY*( 5) B 12 0.64 0.58 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6B) 1. BD ( 1) C 1 - C 2 0.99200 -0.69079 107(g),118(v),43(v),114(v) 110(g),62(v),109(g),112(g) 63(v) 2. BD ( 1) C 1 - C 5 0.99324 -0.70421 106(g),119(g),112(v),109(g) 33(v),118(g),97(v),32(v) 120(v) 3. BD ( 2) C 1 - C 5 0.88743 -0.25739 117(v),111(v),100(v),108(g) 34(v) 4. BD ( 1) C 1 - H 6 0.99200 -0.51867 110(v),119(v),107(g),62(v) 32(v) 5. BD ( 1) C 2 - C 3 0.99200 -0.69080 113(g),115(v),23(v),109(v) 106(g),52(v),114(g),112(g) 53(v) 6. BD ( 2) C 2 - C 3 0.87261 -0.26627 108(v),117(v),25(v),54(v) 24(v) 7. BD ( 1) C 2 - H 7 0.99254 -0.53427 113(v),107(v),22(v),42(v) 8. BD ( 1) C 3 - C 4 0.99324 -0.70420 110(g),116(g),112(v),114(g) 33(v),115(g),97(v),32(v) 120(v) 9. BD ( 1) C 3 - H 8 0.99200 -0.51867 106(v),116(v),113(g),52(v) 32(v) 10. BD ( 1) C 4 - H 9 0.99196 -0.50861 110(v),42(v),119(v),113(g) 116(g),96(v) 11. BD ( 1) C 4 - B 12 0.98847 -0.53837 114(v),113(g),118(v),43(v) 42(v),63(v),115(g) 12. BD ( 2) C 4 - B 12 0.75970 -0.19605 111(v),108(v),45(v),54(g) 13. BD ( 1) C 5 - H 11 0.99196 -0.50861 106(v),22(v),116(v),107(g) 119(g),96(v) 14. BD ( 1) C 5 - B 12 0.98846 -0.53836 109(v),107(g),115(v),23(v) 22(v),53(v),118(g) 15. BD ( 1) H 10 - B 12 0.99373 -0.39300 107(v),113(v),52(v),62(v) 16. CR ( 1) C 1 0.99957 -10.05189 63(v),33(v),119(v),110(v) 118(v),107(g),112(v) 17. CR ( 1) C 2 0.99958 -10.07777 23(v),43(v),107(v),113(v) 26(v),46(v),109(v),114(v) 18. CR ( 1) C 3 0.99957 -10.05189 53(v),33(v),116(v),106(v) 115(v),113(g),112(v) 19. CR ( 1) C 4 0.99955 -10.03147 43(v),97(v),110(v),114(v) 20. CR ( 1) C 5 0.99955 -10.03146 23(v),97(v),106(v),109(v) 21. CR ( 1) B 12 0.99963 -6.62903 115(v),118(v),107(v),113(v) 88(v) 22. RY*( 1) C 1 0.00270 1.21371 23. RY*( 2) C 1 0.00168 0.72008 24. RY*( 3) C 1 0.00052 1.91002 25. RY*( 4) C 1 0.00017 0.74356 26. RY*( 5) C 1 0.00012 1.08395 27. RY*( 6) C 1 0.00007 2.37347 28. RY*( 7) C 1 0.00002 3.89574 29. RY*( 8) C 1 0.00001 2.39732 30. RY*( 9) C 1 0.00000 1.80421 31. RY*( 10) C 1 0.00000 2.60052 32. RY*( 1) C 2 0.00232 1.24773 33. RY*( 2) C 2 0.00112 0.74498 34. RY*( 3) C 2 0.00047 0.72698 35. RY*( 4) C 2 0.00030 1.88192 36. RY*( 5) C 2 0.00016 0.96381 37. RY*( 6) C 2 0.00006 2.33780 38. RY*( 7) C 2 0.00003 3.18078 39. RY*( 8) C 2 0.00000 1.74238 40. RY*( 9) C 2 0.00001 2.47507 41. RY*( 10) C 2 0.00000 3.23593 42. RY*( 1) C 3 0.00270 1.21370 43. RY*( 2) C 3 0.00168 0.72008 44. RY*( 3) C 3 0.00062 1.85210 45. RY*( 4) C 3 0.00017 0.80071 46. RY*( 5) C 3 0.00012 1.08399 47. RY*( 6) C 3 0.00007 2.37343 48. RY*( 7) C 3 0.00002 3.89575 49. RY*( 8) C 3 0.00001 2.39734 50. RY*( 9) C 3 0.00000 1.80421 51. RY*( 10) C 3 0.00000 2.60049 52. RY*( 1) C 4 0.00174 1.31491 53. RY*( 2) C 4 0.00095 0.80865 54. RY*( 3) C 4 0.00033 1.03305 55. RY*( 4) C 4 0.00007 1.41828 56. RY*( 5) C 4 0.00003 1.68887 57. RY*( 6) C 4 0.00003 2.34852 58. RY*( 7) C 4 0.00000 4.22051 59. RY*( 8) C 4 0.00000 1.73026 60. RY*( 9) C 4 0.00000 2.26494 61. RY*( 10) C 4 0.00001 2.22958 62. RY*( 1) C 5 0.00174 1.31491 63. RY*( 2) C 5 0.00095 0.80863 64. RY*( 3) C 5 0.00036 1.02782 65. RY*( 4) C 5 0.00007 1.41834 66. RY*( 5) C 5 0.00003 1.69294 67. RY*( 6) C 5 0.00003 2.34848 68. RY*( 7) C 5 0.00000 4.22050 69. RY*( 8) C 5 0.00000 1.73027 70. RY*( 9) C 5 0.00000 2.26494 71. RY*( 10) C 5 0.00001 2.22958 72. RY*( 1) H 6 0.00060 0.57307 73. RY*( 2) H 6 0.00005 2.22708 74. RY*( 3) H 6 0.00002 2.67750 75. RY*( 4) H 6 0.00001 2.85994 76. RY*( 1) H 7 0.00043 0.55871 77. RY*( 2) H 7 0.00009 2.21471 78. RY*( 3) H 7 0.00003 2.51782 79. RY*( 4) H 7 0.00001 3.00369 80. RY*( 1) H 8 0.00060 0.57307 81. RY*( 2) H 8 0.00005 2.22708 82. RY*( 3) H 8 0.00002 2.67748 83. RY*( 4) H 8 0.00001 2.85996 84. RY*( 1) H 9 0.00042 0.61426 85. RY*( 2) H 9 0.00006 2.46476 86. RY*( 3) H 9 0.00007 2.23278 87. RY*( 4) H 9 0.00001 3.00705 88. RY*( 1) H 10 0.00014 0.74760 89. RY*( 2) H 10 0.00000 2.41360 90. RY*( 3) H 10 0.00000 2.93633 91. RY*( 4) H 10 0.00001 2.23794 92. RY*( 1) H 11 0.00042 0.61426 93. RY*( 2) H 11 0.00006 2.46476 94. RY*( 3) H 11 0.00007 2.23278 95. RY*( 4) H 11 0.00001 3.00705 96. RY*( 1) B 12 0.00183 0.70231 97. RY*( 2) B 12 0.00093 0.44905 98. RY*( 3) B 12 0.00028 1.48701 99. RY*( 4) B 12 0.00016 0.64410 100. RY*( 5) B 12 0.00010 0.63331 101. RY*( 6) B 12 0.00004 1.94737 102. RY*( 7) B 12 0.00005 3.28851 103. RY*( 8) B 12 0.00000 1.30756 104. RY*( 9) B 12 0.00001 1.96829 105. RY*( 10) B 12 0.00000 1.83213 106. BD*( 1) C 1 - C 2 0.00875 0.53440 107. BD*( 1) C 1 - C 5 0.00768 0.61167 108. BD*( 2) C 1 - C 5 0.15674 0.03130 111(v),117(v),25(g),64(g) 109. BD*( 1) C 1 - H 6 0.00863 0.47728 110. BD*( 1) C 2 - C 3 0.00875 0.53443 111. BD*( 2) C 2 - C 3 0.22207 0.00862 108(v),117(v),34(g),45(g) 54(v),44(g) 112. BD*( 1) C 2 - H 7 0.00484 0.46661 113. BD*( 1) C 3 - C 4 0.00768 0.61165 114. BD*( 1) C 3 - H 8 0.00863 0.47728 115. BD*( 1) C 4 - H 9 0.00620 0.48673 116. BD*( 1) C 4 - B 12 0.00395 0.48153 117. BD*( 2) C 4 - B 12 0.09771 0.05343 118. BD*( 1) C 5 - H 11 0.00620 0.48673 119. BD*( 1) C 5 - B 12 0.00395 0.48151 120. BD*( 1) H 10 - B 12 0.00129 0.51913 ------------------------------- Total Lewis 20.41880 ( 97.2324%) Valence non-Lewis 0.55306 ( 2.6336%) Rydberg non-Lewis 0.02814 ( 0.1340%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 -0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99957 -10.05309 2 C 1 S Val( 2S) 0.49160 -0.18795 3 C 1 S Ryd( 3S) 0.00034 1.13780 4 C 1 S Ryd( 4S) 0.00002 4.04283 5 C 1 px Val( 2p) 0.57810 -0.05721 6 C 1 px Ryd( 3p) 0.00274 0.93626 7 C 1 py Val( 2p) 0.56751 -0.05383 8 C 1 py Ryd( 3p) 0.00247 0.81696 9 C 1 pz Val( 2p) 0.54640 -0.11839 10 C 1 pz Ryd( 3p) 0.00044 0.61249 11 C 1 dxy Ryd( 3d) 0.00049 2.56283 12 C 1 dxz Ryd( 3d) 0.00010 1.89193 13 C 1 dyz Ryd( 3d) 0.00011 1.93571 14 C 1 dx2y2 Ryd( 3d) 0.00030 2.45518 15 C 1 dz2 Ryd( 3d) 0.00016 2.33169 16 C 2 S Cor( 1S) 0.99957 -10.07158 17 C 2 S Val( 2S) 0.48545 -0.18868 18 C 2 S Ryd( 3S) 0.00029 1.06487 19 C 2 S Ryd( 4S) 0.00002 4.16376 20 C 2 px Val( 2p) 0.52214 -0.03583 21 C 2 px Ryd( 3p) 0.00185 0.70719 22 C 2 py Val( 2p) 0.58808 -0.05746 23 C 2 py Ryd( 3p) 0.00244 1.10162 24 C 2 pz Val( 2p) 0.23972 -0.07221 25 C 2 pz Ryd( 3p) 0.00000 0.62425 26 C 2 dxy Ryd( 3d) 0.00031 2.39749 27 C 2 dxz Ryd( 3d) 0.00031 1.93307 28 C 2 dyz Ryd( 3d) 0.00012 1.88350 29 C 2 dx2y2 Ryd( 3d) 0.00043 2.55980 30 C 2 dz2 Ryd( 3d) 0.00032 2.30551 31 C 3 S Cor( 1S) 0.99957 -10.05309 32 C 3 S Val( 2S) 0.49160 -0.18795 33 C 3 S Ryd( 3S) 0.00034 1.13780 34 C 3 S Ryd( 4S) 0.00002 4.04283 35 C 3 px Val( 2p) 0.57810 -0.05721 36 C 3 px Ryd( 3p) 0.00274 0.93628 37 C 3 py Val( 2p) 0.56750 -0.05383 38 C 3 py Ryd( 3p) 0.00247 0.81694 39 C 3 pz Val( 2p) 0.54641 -0.11839 40 C 3 pz Ryd( 3p) 0.00044 0.61248 41 C 3 dxy Ryd( 3d) 0.00049 2.56282 42 C 3 dxz Ryd( 3d) 0.00010 1.89193 43 C 3 dyz Ryd( 3d) 0.00011 1.93570 44 C 3 dx2y2 Ryd( 3d) 0.00030 2.45519 45 C 3 dz2 Ryd( 3d) 0.00016 2.33169 46 C 4 S Cor( 1S) 0.99954 -10.02789 47 C 4 S Val( 2S) 0.53652 -0.22100 48 C 4 S Ryd( 3S) 0.00050 1.14347 49 C 4 S Ryd( 4S) 0.00001 4.31538 50 C 4 px Val( 2p) 0.65217 -0.07452 51 C 4 px Ryd( 3p) 0.00252 1.12823 52 C 4 py Val( 2p) 0.57102 -0.04530 53 C 4 py Ryd( 3p) 0.00157 0.79700 54 C 4 pz Val( 2p) 0.31584 -0.07203 55 C 4 pz Ryd( 3p) 0.00001 0.65274 56 C 4 dxy Ryd( 3d) 0.00022 2.47253 57 C 4 dxz Ryd( 3d) 0.00002 1.90224 58 C 4 dyz Ryd( 3d) 0.00028 1.95419 59 C 4 dx2y2 Ryd( 3d) 0.00035 2.51575 60 C 4 dz2 Ryd( 3d) 0.00024 2.30820 61 C 5 S Cor( 1S) 0.99954 -10.02789 62 C 5 S Val( 2S) 0.53651 -0.22100 63 C 5 S Ryd( 3S) 0.00050 1.14346 64 C 5 S Ryd( 4S) 0.00001 4.31538 65 C 5 px Val( 2p) 0.65217 -0.07452 66 C 5 px Ryd( 3p) 0.00252 1.12822 67 C 5 py Val( 2p) 0.57103 -0.04530 68 C 5 py Ryd( 3p) 0.00157 0.79699 69 C 5 pz Val( 2p) 0.31586 -0.07203 70 C 5 pz Ryd( 3p) 0.00001 0.65274 71 C 5 dxy Ryd( 3d) 0.00022 2.47253 72 C 5 dxz Ryd( 3d) 0.00002 1.90223 73 C 5 dyz Ryd( 3d) 0.00028 1.95419 74 C 5 dx2y2 Ryd( 3d) 0.00035 2.51575 75 C 5 dz2 Ryd( 3d) 0.00024 2.30820 76 H 6 S Val( 1S) 0.37983 0.09087 77 H 6 S Ryd( 2S) 0.00063 0.57348 78 H 6 px Ryd( 2p) 0.00016 2.86275 79 H 6 py Ryd( 2p) 0.00008 2.68158 80 H 6 pz Ryd( 2p) 0.00006 2.22682 81 H 7 S Val( 1S) 0.38933 0.07655 82 H 7 S Ryd( 2S) 0.00047 0.56258 83 H 7 px Ryd( 2p) 0.00004 2.51614 84 H 7 py Ryd( 2p) 0.00023 3.00534 85 H 7 pz Ryd( 2p) 0.00002 2.21583 86 H 8 S Val( 1S) 0.37983 0.09087 87 H 8 S Ryd( 2S) 0.00063 0.57348 88 H 8 px Ryd( 2p) 0.00016 2.86277 89 H 8 py Ryd( 2p) 0.00008 2.68156 90 H 8 pz Ryd( 2p) 0.00006 2.22682 91 H 9 S Val( 1S) 0.38696 0.09785 92 H 9 S Ryd( 2S) 0.00047 0.60066 93 H 9 px Ryd( 2p) 0.00019 2.91957 94 H 9 py Ryd( 2p) 0.00009 2.57045 95 H 9 pz Ryd( 2p) 0.00004 2.23346 96 H 10 S Val( 1S) 0.53428 0.02485 97 H 10 S Ryd( 2S) 0.00013 0.73726 98 H 10 px Ryd( 2p) 0.00000 2.41253 99 H 10 py Ryd( 2p) 0.00022 2.94864 100 H 10 pz Ryd( 2p) 0.00000 2.23812 101 H 11 S Val( 1S) 0.38696 0.09785 102 H 11 S Ryd( 2S) 0.00047 0.60066 103 H 11 px Ryd( 2p) 0.00019 2.91958 104 H 11 py Ryd( 2p) 0.00009 2.57045 105 H 11 pz Ryd( 2p) 0.00004 2.23346 106 B 12 S Cor( 1S) 0.99963 -6.62694 107 B 12 S Val( 2S) 0.36841 0.03552 108 B 12 S Ryd( 3S) 0.00022 0.59482 109 B 12 S Ryd( 4S) 0.00006 3.34960 110 B 12 px Val( 2p) 0.33092 0.15774 111 B 12 px Ryd( 3p) 0.00160 0.46118 112 B 12 py Val( 2p) 0.41779 0.18820 113 B 12 py Ryd( 3p) 0.00182 0.62756 114 B 12 pz Val( 2p) 0.03302 0.03644 115 B 12 pz Ryd( 3p) 0.00001 0.47901 116 B 12 dxy Ryd( 3d) 0.00051 1.96175 117 B 12 dxz Ryd( 3d) 0.00011 1.51233 118 B 12 dyz Ryd( 3d) 0.00008 1.48397 119 B 12 dx2y2 Ryd( 3d) 0.00041 2.07441 120 B 12 dz2 Ryd( 3d) 0.00029 1.84422 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.19034 0.99957 2.18360 0.00717 3.19034 C 2 0.15895 0.99957 1.83539 0.00610 2.84105 C 3 -0.19034 0.99957 2.18361 0.00717 3.19034 C 4 -0.08082 0.99954 2.07555 0.00573 3.08082 C 5 -0.08084 0.99954 2.07557 0.00573 3.08084 H 6 0.11924 0.00000 0.37983 0.00093 0.38076 H 7 0.10991 0.00000 0.38933 0.00075 0.39009 H 8 0.11924 0.00000 0.37983 0.00093 0.38076 H 9 0.11225 0.00000 0.38696 0.00079 0.38775 H 10 -0.03463 0.00000 0.53428 0.00036 0.53463 H 11 0.11225 0.00000 0.38696 0.00079 0.38775 B 12 0.34513 0.99963 1.15014 0.00510 2.15487 ======================================================================= * Total * 0.50000 5.99742 13.96104 0.04154 20.00000 Natural Population -------------------------------------------------------- Core 5.99742 ( 99.9570% of 6) Valence 13.96104 ( 99.7217% of 14) Natural Minimal Basis 19.95846 ( 99.7923% of 20) Natural Rydberg Basis 0.04154 ( 0.2077% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.49)2p( 1.69)3p( 0.01) C 2 [core]2S( 0.49)2p( 1.35) C 3 [core]2S( 0.49)2p( 1.69)3p( 0.01) C 4 [core]2S( 0.54)2p( 1.54) C 5 [core]2S( 0.54)2p( 1.54) H 6 1S( 0.38) H 7 1S( 0.39) H 8 1S( 0.38) H 9 1S( 0.39) H 10 1S( 0.53) H 11 1S( 0.39) B 12 [core]2S( 0.37)2p( 0.78) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 18.99095 1.00905 6 12 0 2 2 0 0.03 2(2) 0.90 18.99095 1.00905 6 12 0 2 2 0 0.03 3(1) 0.80 19.61937 0.38063 6 14 0 0 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99743 ( 99.957% of 6) Valence Lewis 13.62194 ( 97.300% of 14) ================== ============================ Total Lewis 19.61937 ( 98.097% of 20) ----------------------------------------------------- Valence non-Lewis 0.35521 ( 1.776% of 20) Rydberg non-Lewis 0.02542 ( 0.127% of 20) ================== ============================ Total non-Lewis 0.38063 ( 1.903% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99169) BD ( 1) C 1 - C 2 ( 50.56%) 0.7111* C 1 s( 33.66%)p 1.97( 66.29%)d 0.00( 0.05%) -0.0001 0.5802 -0.0067 0.0002 0.7106 0.0014 0.3961 0.0337 0.0000 0.0000 0.0146 0.0000 0.0000 0.0110 -0.0110 ( 49.44%) 0.7031* C 2 s( 35.47%)p 1.82( 64.48%)d 0.00( 0.05%) -0.0001 0.5954 -0.0100 0.0006 -0.7064 -0.0281 -0.3805 0.0175 0.0000 0.0000 0.0146 0.0000 0.0000 0.0087 -0.0145 2. (0.99315) BD ( 1) C 1 - C 5 ( 51.24%) 0.7158* C 1 s( 37.09%)p 1.70( 62.88%)d 0.00( 0.03%) -0.0001 0.6089 -0.0102 0.0007 -0.0559 -0.0336 -0.7901 -0.0173 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0162 -0.0088 ( 48.76%) 0.6983* C 5 s( 33.82%)p 1.96( 66.13%)d 0.00( 0.05%) 0.0001 0.5811 -0.0226 0.0008 0.0160 -0.0277 0.8119 0.0345 0.0000 0.0000 0.0010 0.0000 0.0000 -0.0176 -0.0137 3. (0.86110) BD ( 2) C 1 - C 5 ( 63.43%) 0.7964* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0247 0.0000 0.0098 -0.0139 0.0000 0.0000 ( 36.57%) 0.6047* C 5 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0008 0.0000 0.0041 0.0298 0.0000 0.0000 4. (0.99205) BD ( 1) C 1 - H 6 ( 62.24%) 0.7889* C 1 s( 29.24%)p 2.42( 70.72%)d 0.00( 0.04%) 0.0003 -0.5405 -0.0155 0.0003 0.7001 -0.0109 -0.4657 0.0131 0.0000 0.0000 0.0163 0.0000 0.0000 -0.0051 0.0098 ( 37.76%) 0.6145* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0032 -0.0192 0.0120 0.0000 5. (0.99170) BD ( 1) C 2 - C 3 ( 49.44%) 0.7031* C 2 s( 35.47%)p 1.82( 64.48%)d 0.00( 0.05%) -0.0001 0.5955 -0.0100 0.0006 0.7064 0.0281 -0.3805 0.0175 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0087 -0.0145 ( 50.56%) 0.7111* C 3 s( 33.66%)p 1.97( 66.29%)d 0.00( 0.05%) -0.0001 0.5802 -0.0067 0.0002 -0.7105 -0.0014 0.3961 0.0337 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0110 -0.0110 6. (0.99254) BD ( 1) C 2 - H 7 ( 61.06%) 0.7814* C 2 s( 29.01%)p 2.45( 70.94%)d 0.00( 0.05%) -0.0003 0.5385 0.0092 -0.0026 0.0000 0.0000 0.8421 -0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0183 -0.0143 ( 38.94%) 0.6240* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0007 0.0000 -0.0237 0.0000 7. (0.99315) BD ( 1) C 3 - C 4 ( 51.24%) 0.7158* C 3 s( 37.08%)p 1.70( 62.88%)d 0.00( 0.03%) -0.0001 0.6089 -0.0102 0.0007 0.0558 0.0336 -0.7901 -0.0173 0.0000 0.0000 -0.0006 0.0000 0.0000 -0.0162 -0.0088 ( 48.76%) 0.6983* C 4 s( 33.82%)p 1.96( 66.13%)d 0.00( 0.05%) 0.0001 0.5811 -0.0226 0.0008 -0.0160 0.0277 0.8119 0.0345 0.0000 0.0000 -0.0010 0.0000 0.0000 -0.0176 -0.0137 8. (0.86108) BD ( 2) C 3 - C 4 ( 63.43%) 0.7964* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0247 0.0000 -0.0098 -0.0139 0.0000 0.0000 ( 36.57%) 0.6047* C 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0008 0.0000 -0.0041 0.0298 0.0000 0.0000 9. (0.99205) BD ( 1) C 3 - H 8 ( 62.24%) 0.7889* C 3 s( 29.24%)p 2.42( 70.72%)d 0.00( 0.04%) -0.0003 0.5405 0.0155 -0.0003 0.7001 -0.0109 0.4656 -0.0131 0.0000 0.0000 0.0163 0.0000 0.0000 0.0051 -0.0098 ( 37.76%) 0.6145* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0032 -0.0192 -0.0120 0.0000 10. (0.99203) BD ( 1) C 4 - H 9 ( 61.38%) 0.7834* C 4 s( 28.05%)p 2.56( 71.90%)d 0.00( 0.05%) -0.0003 0.5296 -0.0039 -0.0023 0.7660 -0.0028 -0.3637 -0.0050 0.0000 0.0000 -0.0114 0.0000 0.0000 0.0134 -0.0133 ( 38.62%) 0.6215* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0001 -0.0205 0.0105 0.0000 11. (0.98782) BD ( 1) C 4 - B 12 ( 66.94%) 0.8182* C 4 s( 38.03%)p 1.63( 61.95%)d 0.00( 0.02%) 0.0001 -0.6165 -0.0143 -0.0009 0.6420 -0.0321 0.4542 0.0097 0.0000 0.0000 -0.0072 0.0000 0.0000 -0.0059 0.0091 ( 33.06%) 0.5750* B 12 s( 32.45%)p 2.08( 67.44%)d 0.00( 0.11%) 0.0000 -0.5696 0.0074 -0.0041 -0.7057 -0.0357 -0.4182 0.0158 0.0001 0.0000 -0.0264 0.0000 0.0000 -0.0091 0.0175 12. (0.99203) BD ( 1) C 5 - H 11 ( 61.38%) 0.7834* C 5 s( 28.05%)p 2.56( 71.90%)d 0.00( 0.05%) 0.0003 -0.5296 0.0039 0.0023 0.7660 -0.0028 0.3637 0.0050 0.0000 0.0000 -0.0114 0.0000 0.0000 -0.0134 0.0133 ( 38.62%) 0.6215* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0001 -0.0205 -0.0105 0.0000 13. (0.98782) BD ( 1) C 5 - B 12 ( 66.94%) 0.8182* C 5 s( 38.03%)p 1.63( 61.95%)d 0.00( 0.02%) -0.0001 0.6165 0.0143 0.0009 0.6420 -0.0321 -0.4542 -0.0097 0.0000 0.0000 -0.0072 0.0000 0.0000 0.0059 -0.0091 ( 33.06%) 0.5750* B 12 s( 32.45%)p 2.08( 67.44%)d 0.00( 0.11%) 0.0000 0.5696 -0.0074 0.0041 -0.7057 -0.0356 0.4182 -0.0158 -0.0001 0.0000 -0.0264 0.0000 0.0000 0.0091 -0.0175 14. (0.99373) BD ( 1) H 10 - B 12 ( 53.73%) 0.7330* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0009 0.0000 0.0199 0.0000 ( 46.27%) 0.6802* B 12 s( 35.03%)p 1.85( 64.90%)d 0.00( 0.07%) -0.0004 0.5918 0.0025 -0.0052 0.0000 0.0000 -0.8055 0.0113 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.0129 15. (0.99957) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (0.99957) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (0.99957) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (0.99954) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.99954) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (0.99963) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.23984) LP*( 1) C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0003 0.0000 0.0000 -0.0225 0.0000 0.0000 22. (0.03311) LP*( 1) B 12 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9986 -0.0204 0.0000 0.0000 0.0480 0.0000 0.0000 23. (0.00260) RY*( 1) C 1 s( 0.07%)p99.99( 91.14%)d99.99( 8.78%) 0.0000 0.0124 0.0242 -0.0022 0.0229 0.8815 -0.0232 -0.3652 0.0000 0.0000 -0.2857 0.0000 0.0000 0.0735 -0.0280 24. (0.00164) RY*( 2) C 1 s( 0.27%)p99.99( 97.93%)d 6.58( 1.80%) 0.0000 0.0033 0.0497 -0.0158 -0.0269 0.3705 -0.0295 0.9167 0.0000 0.0000 -0.0552 0.0000 0.0000 -0.1222 -0.0027 25. (0.00017) RY*( 3) C 1 s( 0.00%)p 1.00( 69.11%)d 0.45( 30.89%) 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0187 0.8311 -0.0001 0.5095 0.2223 -0.0001 0.0000 26. (0.00013) RY*( 4) C 1 s( 93.91%)p 0.01( 1.17%)d 0.05( 4.91%) 0.0000 0.0009 0.9671 0.0621 0.0200 -0.1017 -0.0075 -0.0303 0.0000 -0.0002 -0.2102 -0.0002 -0.0001 -0.0585 0.0394 27. (0.00007) RY*( 5) C 1 s( 3.65%)p 0.68( 2.50%)d25.71( 93.85%) 28. (0.00003) RY*( 6) C 1 s( 57.68%)p 0.00( 0.10%)d 0.73( 42.22%) 29. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 27.32%)d 2.66( 72.68%) 30. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 3.61%)d26.72( 96.39%) 31. (0.00001) RY*( 9) C 1 s( 3.28%)p 2.21( 7.23%)d27.28( 89.49%) 32. (0.00000) RY*(10) C 1 s( 41.13%)p 0.00( 0.04%)d 1.43( 58.83%) 33. (0.00233) RY*( 1) C 2 s( 0.04%)p99.99( 92.87%)d99.99( 7.09%) 0.0000 -0.0124 0.0146 -0.0019 0.0000 0.0000 0.0292 0.9633 0.0000 0.0000 0.0000 0.0000 0.0000 0.2642 0.0337 34. (0.00117) RY*( 2) C 2 s( 0.00%)p 1.00( 97.52%)d 0.03( 2.48%) 0.0000 0.0000 0.0000 0.0000 -0.0360 0.9869 0.0000 0.0000 0.0000 0.0000 0.1574 0.0000 0.0000 0.0000 0.0000 35. (0.00031) RY*( 3) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 36. (0.00016) RY*( 4) C 2 s( 99.06%)p 0.00( 0.03%)d 0.01( 0.92%) 0.0000 0.0085 0.9869 0.1286 0.0000 0.0000 -0.0163 0.0034 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0720 0.0630 37. (0.00006) RY*( 5) C 2 s( 0.00%)p 1.00( 2.52%)d38.70( 97.48%) 38. (0.00001) RY*( 6) C 2 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.01%) 39. (0.00001) RY*( 7) C 2 s( 0.51%)p13.86( 7.05%)d99.99( 92.44%) 40. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 41. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00(100.00%) 42. (0.00001) RY*(10) C 2 s( 0.47%)p 0.22( 0.11%)d99.99( 99.42%) 43. (0.00260) RY*( 1) C 3 s( 0.07%)p99.99( 91.14%)d99.99( 8.78%) 0.0000 0.0124 0.0242 -0.0022 -0.0229 -0.8815 -0.0232 -0.3651 0.0000 0.0000 0.2857 0.0000 0.0000 0.0735 -0.0280 44. (0.00164) RY*( 2) C 3 s( 0.27%)p99.99( 97.93%)d 6.58( 1.80%) 0.0000 0.0033 0.0497 -0.0158 0.0269 -0.3704 -0.0295 0.9168 0.0000 0.0000 0.0552 0.0000 0.0000 -0.1222 -0.0027 45. (0.00017) RY*( 3) C 3 s( 0.00%)p 1.00( 69.11%)d 0.45( 30.89%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0187 0.8311 0.0001 -0.5094 0.2222 -0.0001 0.0000 46. (0.00013) RY*( 4) C 3 s( 93.91%)p 0.01( 1.17%)d 0.05( 4.92%) 0.0000 0.0009 0.9671 0.0621 -0.0200 0.1017 -0.0075 -0.0303 0.0000 -0.0002 0.2102 0.0002 -0.0001 -0.0585 0.0394 47. (0.00007) RY*( 5) C 3 s( 3.65%)p 0.68( 2.50%)d25.69( 93.85%) 48. (0.00003) RY*( 6) C 3 s( 57.69%)p 0.00( 0.10%)d 0.73( 42.22%) 49. (0.00000) RY*( 7) C 3 s( 0.00%)p 1.00( 27.31%)d 2.66( 72.69%) 50. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 3.61%)d26.72( 96.39%) 51. (0.00001) RY*( 9) C 3 s( 3.28%)p 2.21( 7.23%)d27.28( 89.49%) 52. (0.00000) RY*(10) C 3 s( 41.13%)p 0.00( 0.04%)d 1.43( 58.83%) 53. (0.00174) RY*( 1) C 4 s( 0.54%)p99.99( 92.51%)d12.80( 6.94%) 0.0000 -0.0315 0.0665 0.0028 0.0271 0.9610 -0.0082 -0.0292 0.0000 0.0000 0.2441 0.0000 0.0000 -0.0984 0.0137 54. (0.00098) RY*( 2) C 4 s( 2.29%)p41.66( 95.60%)d 0.92( 2.11%) 0.0000 0.0146 0.1482 -0.0280 0.0035 -0.0629 0.0344 -0.9751 0.0000 0.0001 0.0368 0.0000 0.0000 -0.1404 0.0059 55. (0.00008) RY*( 3) C 4 s( 88.83%)p 0.01( 1.06%)d 0.11( 10.11%) 56. (0.00003) RY*( 4) C 4 s( 0.00%)p 1.00( 54.86%)d 0.82( 45.14%) 57. (0.00003) RY*( 5) C 4 s( 3.34%)p 0.45( 1.52%)d28.48( 95.14%) 58. (0.00000) RY*( 6) C 4 s( 5.82%)p 1.57( 9.13%)d14.60( 85.04%) 59. (0.00000) RY*( 7) C 4 s( 0.00%)p 1.00( 45.01%)d 1.22( 54.99%) 60. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 61. (0.00000) RY*( 9) C 4 s( 98.70%)p 0.00( 0.10%)d 0.01( 1.21%) 62. (0.00001) RY*(10) C 4 s( 0.57%)p 0.16( 0.09%)d99.99( 99.33%) 63. (0.00174) RY*( 1) C 5 s( 0.54%)p99.99( 92.51%)d12.80( 6.94%) 0.0000 -0.0315 0.0665 0.0028 -0.0271 -0.9610 -0.0082 -0.0292 0.0000 0.0000 -0.2441 0.0000 0.0000 -0.0984 0.0137 64. (0.00098) RY*( 2) C 5 s( 2.30%)p41.65( 95.60%)d 0.92( 2.11%) 0.0000 0.0146 0.1482 -0.0280 -0.0035 0.0629 0.0344 -0.9751 0.0000 0.0000 -0.0368 0.0000 0.0000 -0.1404 0.0059 65. (0.00008) RY*( 3) C 5 s( 88.83%)p 0.01( 1.06%)d 0.11( 10.11%) 66. (0.00003) RY*( 4) C 5 s( 0.00%)p 1.00( 54.87%)d 0.82( 45.13%) 67. (0.00003) RY*( 5) C 5 s( 3.34%)p 0.45( 1.52%)d28.46( 95.14%) 68. (0.00000) RY*( 6) C 5 s( 5.82%)p 1.57( 9.13%)d14.60( 85.04%) 69. (0.00000) RY*( 7) C 5 s( 0.00%)p 1.00( 45.00%)d 1.22( 55.00%) 70. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 71. (0.00000) RY*( 9) C 5 s( 98.70%)p 0.00( 0.10%)d 0.01( 1.21%) 72. (0.00001) RY*(10) C 5 s( 0.57%)p 0.16( 0.09%)d99.99( 99.33%) 73. (0.00063) RY*( 1) H 6 s( 99.95%)p 0.00( 0.05%) -0.0030 0.9998 -0.0172 -0.0126 0.0000 74. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 75. (0.00002) RY*( 3) H 6 s( 0.03%)p99.99( 99.97%) 76. (0.00001) RY*( 4) H 6 s( 0.07%)p99.99( 99.93%) 77. (0.00047) RY*( 1) H 7 s( 99.98%)p 0.00( 0.02%) 0.0004 0.9999 0.0000 -0.0137 0.0000 78. (0.00004) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 79. (0.00002) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 80. (0.00001) RY*( 4) H 7 s( 0.08%)p99.99( 99.92%) 81. (0.00063) RY*( 1) H 8 s( 99.95%)p 0.00( 0.05%) -0.0030 0.9998 0.0172 -0.0126 0.0000 82. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 83. (0.00002) RY*( 3) H 8 s( 0.03%)p99.99( 99.97%) 84. (0.00001) RY*( 4) H 8 s( 0.07%)p99.99( 99.93%) 85. (0.00047) RY*( 1) H 9 s( 99.72%)p 0.00( 0.28%) -0.0012 0.9986 -0.0522 0.0055 0.0000 86. (0.00007) RY*( 2) H 9 s( 0.05%)p99.99( 99.95%) 87. (0.00004) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 88. (0.00001) RY*( 4) H 9 s( 0.28%)p99.99( 99.72%) 89. (0.00013) RY*( 1) H 10 s( 99.91%)p 0.00( 0.09%) 0.0003 0.9995 0.0000 0.0301 0.0000 90. (0.00000) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 3) H 10 s( 0.13%)p99.99( 99.87%) 92. (0.00000) RY*( 4) H 10 s( 0.00%)p 1.00(100.00%) 93. (0.00047) RY*( 1) H 11 s( 99.72%)p 0.00( 0.28%) -0.0012 0.9986 0.0522 0.0055 0.0000 94. (0.00007) RY*( 2) H 11 s( 0.05%)p99.99( 99.95%) 95. (0.00004) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 96. (0.00001) RY*( 4) H 11 s( 0.28%)p99.99( 99.72%) 97. (0.00180) RY*( 1) B 12 s( 2.39%)p38.09( 91.15%)d 2.70( 6.46%) 0.0000 -0.0081 0.1544 0.0065 0.0000 0.0000 -0.0265 -0.9543 0.0000 0.0000 0.0000 0.0000 0.0000 0.2518 0.0341 98. (0.00089) RY*( 2) B 12 s( 0.00%)p 1.00( 98.87%)d 0.01( 1.13%) 0.0000 0.0000 0.0000 0.0000 -0.0462 0.9933 0.0000 0.0000 0.0000 0.0000 -0.1062 0.0000 0.0000 0.0000 0.0000 99. (0.00015) RY*( 3) B 12 s( 94.72%)p 0.01( 1.20%)d 0.04( 4.08%) 0.0000 0.0090 0.9626 0.1433 0.0000 0.0000 0.0145 0.1084 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1902 0.0680 100. (0.00011) RY*( 4) B 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 101. (0.00004) RY*( 5) B 12 s( 0.00%)p 1.00( 1.27%)d77.95( 98.73%) 102. (0.00004) RY*( 6) B 12 s( 93.36%)p 0.00( 0.15%)d 0.07( 6.49%) 103. (0.00000) RY*( 7) B 12 s( 0.00%)p 1.00(100.00%) 104. (0.00000) RY*( 8) B 12 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 105. (0.00001) RY*( 9) B 12 s( 3.55%)p 2.10( 7.45%)d25.09( 89.00%) 106. (0.00000) RY*(10) B 12 s( 6.05%)p 0.02( 0.12%)d15.51( 93.83%) 107. (0.00884) BD*( 1) C 1 - C 2 ( 49.44%) 0.7031* C 1 s( 33.66%)p 1.97( 66.29%)d 0.00( 0.05%) 0.0001 -0.5802 0.0067 -0.0002 -0.7106 -0.0014 -0.3961 -0.0337 0.0000 0.0000 -0.0146 0.0000 0.0000 -0.0110 0.0110 ( 50.56%) -0.7111* C 2 s( 35.47%)p 1.82( 64.48%)d 0.00( 0.05%) 0.0001 -0.5954 0.0100 -0.0006 0.7064 0.0281 0.3805 -0.0175 0.0000 0.0000 -0.0146 0.0000 0.0000 -0.0087 0.0145 108. (0.00789) BD*( 1) C 1 - C 5 ( 48.76%) 0.6983* C 1 s( 37.09%)p 1.70( 62.88%)d 0.00( 0.03%) 0.0001 -0.6089 0.0102 -0.0007 0.0559 0.0336 0.7901 0.0173 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0162 0.0088 ( 51.24%) -0.7158* C 5 s( 33.82%)p 1.96( 66.13%)d 0.00( 0.05%) -0.0001 -0.5811 0.0226 -0.0008 -0.0160 0.0277 -0.8119 -0.0345 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0176 0.0137 109. (0.00193) BD*( 2) C 1 - C 5 ( 36.57%) 0.6047* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 0.0247 0.0000 -0.0098 0.0139 0.0000 0.0000 ( 63.43%) -0.7964* C 5 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 -0.0008 0.0000 -0.0041 -0.0298 0.0000 0.0000 110. (0.00871) BD*( 1) C 1 - H 6 ( 37.76%) 0.6145* C 1 s( 29.24%)p 2.42( 70.72%)d 0.00( 0.04%) -0.0003 0.5405 0.0155 -0.0003 -0.7001 0.0109 0.4657 -0.0131 0.0000 0.0000 -0.0163 0.0000 0.0000 0.0051 -0.0098 ( 62.24%) -0.7889* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0032 0.0192 -0.0120 0.0000 111. (0.00884) BD*( 1) C 2 - C 3 ( 50.56%) 0.7111* C 2 s( 35.47%)p 1.82( 64.48%)d 0.00( 0.05%) -0.0001 0.5955 -0.0100 0.0006 0.7064 0.0281 -0.3805 0.0175 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0087 -0.0145 ( 49.44%) -0.7031* C 3 s( 33.66%)p 1.97( 66.29%)d 0.00( 0.05%) -0.0001 0.5802 -0.0067 0.0002 -0.7105 -0.0014 0.3961 0.0337 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0110 -0.0110 112. (0.00509) BD*( 1) C 2 - H 7 ( 38.94%) 0.6240* C 2 s( 29.01%)p 2.45( 70.94%)d 0.00( 0.05%) 0.0003 -0.5385 -0.0092 0.0026 0.0000 0.0000 -0.8421 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0183 0.0143 ( 61.06%) -0.7814* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0007 0.0000 0.0237 0.0000 113. (0.00789) BD*( 1) C 3 - C 4 ( 48.76%) 0.6983* C 3 s( 37.08%)p 1.70( 62.88%)d 0.00( 0.03%) 0.0001 -0.6089 0.0102 -0.0007 -0.0558 -0.0336 0.7901 0.0173 0.0000 0.0000 0.0006 0.0000 0.0000 0.0162 0.0088 ( 51.24%) -0.7158* C 4 s( 33.82%)p 1.96( 66.13%)d 0.00( 0.05%) -0.0001 -0.5811 0.0226 -0.0008 0.0160 -0.0277 -0.8119 -0.0345 0.0000 0.0000 0.0010 0.0000 0.0000 0.0176 0.0137 114. (0.00193) BD*( 2) C 3 - C 4 ( 36.57%) 0.6047* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 0.0247 0.0000 0.0098 0.0139 0.0000 0.0000 ( 63.43%) -0.7964* C 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 -0.0008 0.0000 0.0041 -0.0298 0.0000 0.0000 115. (0.00871) BD*( 1) C 3 - H 8 ( 37.76%) 0.6145* C 3 s( 29.24%)p 2.42( 70.72%)d 0.00( 0.04%) 0.0003 -0.5405 -0.0155 0.0003 -0.7001 0.0109 -0.4656 0.0131 0.0000 0.0000 -0.0163 0.0000 0.0000 -0.0051 0.0098 ( 62.24%) -0.7889* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0032 0.0192 0.0120 0.0000 116. (0.00654) BD*( 1) C 4 - H 9 ( 38.62%) 0.6215* C 4 s( 28.05%)p 2.56( 71.90%)d 0.00( 0.05%) 0.0003 -0.5296 0.0039 0.0023 -0.7660 0.0028 0.3637 0.0050 0.0000 0.0000 0.0114 0.0000 0.0000 -0.0134 0.0133 ( 61.38%) -0.7834* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0001 0.0205 -0.0105 0.0000 117. (0.00404) BD*( 1) C 4 - B 12 ( 33.06%) 0.5750* C 4 s( 38.03%)p 1.63( 61.95%)d 0.00( 0.02%) -0.0001 0.6165 0.0143 0.0009 -0.6420 0.0321 -0.4542 -0.0097 0.0000 0.0000 0.0072 0.0000 0.0000 0.0059 -0.0091 ( 66.94%) -0.8182* B 12 s( 32.45%)p 2.08( 67.44%)d 0.00( 0.11%) 0.0000 0.5696 -0.0074 0.0041 0.7057 0.0357 0.4182 -0.0158 -0.0001 0.0000 0.0264 0.0000 0.0000 0.0091 -0.0175 118. (0.00654) BD*( 1) C 5 - H 11 ( 38.62%) 0.6215* C 5 s( 28.05%)p 2.56( 71.90%)d 0.00( 0.05%) -0.0003 0.5296 -0.0039 -0.0023 -0.7660 0.0028 -0.3637 -0.0050 0.0000 0.0000 0.0114 0.0000 0.0000 0.0134 -0.0133 ( 61.38%) -0.7834* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0001 0.0205 0.0105 0.0000 119. (0.00404) BD*( 1) C 5 - B 12 ( 33.06%) 0.5750* C 5 s( 38.03%)p 1.63( 61.95%)d 0.00( 0.02%) 0.0001 -0.6165 -0.0143 -0.0009 -0.6420 0.0321 0.4542 0.0097 0.0000 0.0000 0.0072 0.0000 0.0000 -0.0059 0.0091 ( 66.94%) -0.8182* B 12 s( 32.45%)p 2.08( 67.44%)d 0.00( 0.11%) 0.0000 -0.5696 0.0074 -0.0041 0.7057 0.0356 -0.4182 0.0158 0.0001 0.0000 0.0264 0.0000 0.0000 -0.0091 0.0175 120. (0.00128) BD*( 1) H 10 - B 12 ( 46.27%) 0.6802* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0009 0.0000 -0.0199 0.0000 ( 53.73%) -0.7330* B 12 s( 35.03%)p 1.85( 64.90%)d 0.00( 0.07%) 0.0004 -0.5918 -0.0025 0.0052 0.0000 0.0000 0.8055 -0.0113 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0226 0.0129 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 28.5 90.0 31.1 2.7 90.0 206.3 2.2 2. BD ( 1) C 1 - C 5 90.0 267.3 90.0 263.7 3.7 90.0 90.8 3.4 3. BD ( 2) C 1 - C 5 90.0 267.3 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 331.5 90.0 333.7 2.2 90.0 148.9 2.7 7. BD ( 1) C 3 - C 4 90.0 272.7 90.0 276.3 3.7 90.0 89.2 3.4 8. BD ( 2) C 3 - C 4 90.0 272.7 0.0 0.0 90.0 0.0 0.0 90.0 11. BD ( 1) C 4 - B 12 90.0 212.1 90.0 217.3 5.1 90.0 28.5 3.6 13. BD ( 1) C 5 - B 12 90.0 327.9 90.0 322.7 5.1 90.0 151.5 3.6 21. LP*( 1) C 2 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 44. RY*( 2) C 3 0.88 1.41 0.045 1. BD ( 1) C 1 - C 2 / 63. RY*( 1) C 5 0.66 1.99 0.046 1. BD ( 1) C 1 - C 2 / 64. RY*( 2) C 5 0.28 1.51 0.026 1. BD ( 1) C 1 - C 2 /108. BD*( 1) C 1 - C 5 1.27 1.30 0.051 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 1 - H 6 0.36 1.16 0.026 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 2 - C 3 0.90 1.23 0.042 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 7 0.41 1.16 0.028 1. BD ( 1) C 1 - C 2 /115. BD*( 1) C 3 - H 8 0.87 1.16 0.040 1. BD ( 1) C 1 - C 2 /118. BD*( 1) C 5 - H 11 1.05 1.17 0.044 2. BD ( 1) C 1 - C 5 / 33. RY*( 1) C 2 0.39 1.95 0.035 2. BD ( 1) C 1 - C 5 / 34. RY*( 2) C 2 0.64 1.45 0.039 2. BD ( 1) C 1 - C 5 / 98. RY*( 2) B 12 0.39 1.15 0.027 2. BD ( 1) C 1 - C 5 /107. BD*( 1) C 1 - C 2 1.22 1.24 0.049 2. BD ( 1) C 1 - C 5 /110. BD*( 1) C 1 - H 6 0.74 1.18 0.037 2. BD ( 1) C 1 - C 5 /112. BD*( 1) C 2 - H 7 0.87 1.18 0.040 2. BD ( 1) C 1 - C 5 /118. BD*( 1) C 5 - H 11 0.48 1.19 0.030 2. BD ( 1) C 1 - C 5 /119. BD*( 1) C 5 - B 12 1.05 1.20 0.045 2. BD ( 1) C 1 - C 5 /120. BD*( 1) H 10 - B 12 0.26 1.23 0.022 3. BD ( 2) C 1 - C 5 / 21. LP*( 1) C 2 32.68 0.17 0.101 3. BD ( 2) C 1 - C 5 / 22. LP*( 1) B 12 6.04 0.28 0.055 3. BD ( 2) C 1 - C 5 / 25. RY*( 3) C 1 0.27 1.24 0.025 3. BD ( 2) C 1 - C 5 / 41. RY*( 9) C 2 0.58 0.87 0.030 3. BD ( 2) C 1 - C 5 /109. BD*( 2) C 1 - C 5 0.45 0.30 0.016 4. BD ( 1) C 1 - H 6 / 33. RY*( 1) C 2 0.52 1.77 0.039 4. BD ( 1) C 1 - H 6 / 63. RY*( 1) C 5 0.51 1.83 0.039 4. BD ( 1) C 1 - H 6 /108. BD*( 1) C 1 - C 5 0.50 1.13 0.030 4. BD ( 1) C 1 - H 6 /111. BD*( 1) C 2 - C 3 1.83 1.06 0.056 4. BD ( 1) C 1 - H 6 /119. BD*( 1) C 5 - B 12 1.48 1.02 0.049 5. BD ( 1) C 2 - C 3 / 24. RY*( 2) C 1 0.88 1.41 0.045 5. BD ( 1) C 2 - C 3 / 53. RY*( 1) C 4 0.66 1.99 0.046 5. BD ( 1) C 2 - C 3 / 54. RY*( 2) C 4 0.28 1.51 0.026 5. BD ( 1) C 2 - C 3 /107. BD*( 1) C 1 - C 2 0.90 1.23 0.042 5. BD ( 1) C 2 - C 3 /110. BD*( 1) C 1 - H 6 0.87 1.16 0.040 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 7 0.41 1.16 0.028 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 1.27 1.30 0.051 5. BD ( 1) C 2 - C 3 /115. BD*( 1) C 3 - H 8 0.36 1.16 0.026 5. BD ( 1) C 2 - C 3 /116. BD*( 1) C 4 - H 9 1.05 1.17 0.044 6. BD ( 1) C 2 - H 7 / 23. RY*( 1) C 1 0.51 1.75 0.038 6. BD ( 1) C 2 - H 7 / 43. RY*( 1) C 3 0.51 1.75 0.038 6. BD ( 1) C 2 - H 7 /108. BD*( 1) C 1 - C 5 1.71 1.14 0.056 6. BD ( 1) C 2 - H 7 /113. BD*( 1) C 3 - C 4 1.71 1.14 0.056 7. BD ( 1) C 3 - C 4 / 33. RY*( 1) C 2 0.39 1.95 0.035 7. BD ( 1) C 3 - C 4 / 34. RY*( 2) C 2 0.64 1.45 0.039 7. BD ( 1) C 3 - C 4 / 98. RY*( 2) B 12 0.39 1.15 0.027 7. BD ( 1) C 3 - C 4 /111. BD*( 1) C 2 - C 3 1.22 1.24 0.049 7. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 7 0.87 1.18 0.040 7. BD ( 1) C 3 - C 4 /115. BD*( 1) C 3 - H 8 0.74 1.18 0.037 7. BD ( 1) C 3 - C 4 /116. BD*( 1) C 4 - H 9 0.48 1.19 0.030 7. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - B 12 1.05 1.20 0.045 7. BD ( 1) C 3 - C 4 /120. BD*( 1) H 10 - B 12 0.26 1.23 0.022 8. BD ( 2) C 3 - C 4 / 21. LP*( 1) C 2 32.68 0.17 0.101 8. BD ( 2) C 3 - C 4 / 22. LP*( 1) B 12 6.04 0.28 0.055 8. BD ( 2) C 3 - C 4 / 41. RY*( 9) C 2 0.58 0.87 0.030 8. BD ( 2) C 3 - C 4 / 45. RY*( 3) C 3 0.27 1.24 0.025 8. BD ( 2) C 3 - C 4 /114. BD*( 2) C 3 - C 4 0.45 0.30 0.016 9. BD ( 1) C 3 - H 8 / 33. RY*( 1) C 2 0.52 1.77 0.039 9. BD ( 1) C 3 - H 8 / 53. RY*( 1) C 4 0.51 1.83 0.039 9. BD ( 1) C 3 - H 8 /107. BD*( 1) C 1 - C 2 1.83 1.06 0.056 9. BD ( 1) C 3 - H 8 /113. BD*( 1) C 3 - C 4 0.50 1.13 0.030 9. BD ( 1) C 3 - H 8 /117. BD*( 1) C 4 - B 12 1.48 1.02 0.049 10. BD ( 1) C 4 - H 9 / 43. RY*( 1) C 3 0.57 1.72 0.040 10. BD ( 1) C 4 - H 9 / 97. RY*( 1) B 12 0.25 1.21 0.022 10. BD ( 1) C 4 - H 9 /111. BD*( 1) C 2 - C 3 2.41 1.05 0.063 10. BD ( 1) C 4 - H 9 /113. BD*( 1) C 3 - C 4 0.40 1.12 0.027 10. BD ( 1) C 4 - H 9 /117. BD*( 1) C 4 - B 12 0.36 1.00 0.024 10. BD ( 1) C 4 - H 9 /119. BD*( 1) C 5 - B 12 0.39 1.00 0.025 11. BD ( 1) C 4 - B 12 / 43. RY*( 1) C 3 0.60 1.74 0.041 11. BD ( 1) C 4 - B 12 / 44. RY*( 2) C 3 0.68 1.25 0.037 11. BD ( 1) C 4 - B 12 / 64. RY*( 2) C 5 0.42 1.35 0.030 11. BD ( 1) C 4 - B 12 /113. BD*( 1) C 3 - C 4 1.54 1.14 0.053 11. BD ( 1) C 4 - B 12 /115. BD*( 1) C 3 - H 8 2.30 1.00 0.061 11. BD ( 1) C 4 - B 12 /116. BD*( 1) C 4 - H 9 0.49 1.02 0.028 11. BD ( 1) C 4 - B 12 /118. BD*( 1) C 5 - H 11 1.14 1.02 0.043 12. BD ( 1) C 5 - H 11 / 23. RY*( 1) C 1 0.57 1.72 0.040 12. BD ( 1) C 5 - H 11 / 97. RY*( 1) B 12 0.25 1.21 0.022 12. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 2 2.42 1.05 0.063 12. BD ( 1) C 5 - H 11 /108. BD*( 1) C 1 - C 5 0.40 1.12 0.027 12. BD ( 1) C 5 - H 11 /117. BD*( 1) C 4 - B 12 0.39 1.00 0.025 12. BD ( 1) C 5 - H 11 /119. BD*( 1) C 5 - B 12 0.36 1.00 0.024 13. BD ( 1) C 5 - B 12 / 23. RY*( 1) C 1 0.60 1.74 0.041 13. BD ( 1) C 5 - B 12 / 24. RY*( 2) C 1 0.68 1.25 0.037 13. BD ( 1) C 5 - B 12 / 54. RY*( 2) C 4 0.42 1.35 0.030 13. BD ( 1) C 5 - B 12 /108. BD*( 1) C 1 - C 5 1.54 1.14 0.053 13. BD ( 1) C 5 - B 12 /110. BD*( 1) C 1 - H 6 2.30 1.00 0.061 13. BD ( 1) C 5 - B 12 /116. BD*( 1) C 4 - H 9 1.14 1.02 0.043 13. BD ( 1) C 5 - B 12 /118. BD*( 1) C 5 - H 11 0.49 1.02 0.028 14. BD ( 1) H 10 - B 12 / 53. RY*( 1) C 4 0.38 1.70 0.032 14. BD ( 1) H 10 - B 12 / 63. RY*( 1) C 5 0.38 1.70 0.032 14. BD ( 1) H 10 - B 12 /108. BD*( 1) C 1 - C 5 1.34 1.00 0.046 14. BD ( 1) H 10 - B 12 /113. BD*( 1) C 3 - C 4 1.34 1.00 0.046 15. CR ( 1) C 1 / 34. RY*( 2) C 2 0.72 10.80 0.111 15. CR ( 1) C 1 / 64. RY*( 2) C 5 1.05 10.88 0.135 15. CR ( 1) C 1 /108. BD*( 1) C 1 - C 5 0.29 10.67 0.071 15. CR ( 1) C 1 /111. BD*( 1) C 2 - C 3 0.35 10.60 0.078 15. CR ( 1) C 1 /112. BD*( 1) C 2 - H 7 0.25 10.53 0.065 15. CR ( 1) C 1 /118. BD*( 1) C 5 - H 11 0.25 10.54 0.065 15. CR ( 1) C 1 /119. BD*( 1) C 5 - B 12 0.46 10.55 0.088 16. CR ( 1) C 2 / 24. RY*( 2) C 1 0.63 10.80 0.104 16. CR ( 1) C 2 / 26. RY*( 4) C 1 0.29 11.19 0.072 16. CR ( 1) C 2 / 44. RY*( 2) C 3 0.63 10.80 0.104 16. CR ( 1) C 2 / 46. RY*( 4) C 3 0.29 11.19 0.072 16. CR ( 1) C 2 /108. BD*( 1) C 1 - C 5 0.35 10.69 0.078 16. CR ( 1) C 2 /110. BD*( 1) C 1 - H 6 0.26 10.55 0.066 16. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.35 10.69 0.078 16. CR ( 1) C 2 /115. BD*( 1) C 3 - H 8 0.26 10.55 0.066 17. CR ( 1) C 3 / 34. RY*( 2) C 2 0.72 10.80 0.111 17. CR ( 1) C 3 / 54. RY*( 2) C 4 1.05 10.88 0.135 17. CR ( 1) C 3 /107. BD*( 1) C 1 - C 2 0.35 10.60 0.078 17. CR ( 1) C 3 /112. BD*( 1) C 2 - H 7 0.25 10.53 0.065 17. CR ( 1) C 3 /113. BD*( 1) C 3 - C 4 0.29 10.67 0.071 17. CR ( 1) C 3 /116. BD*( 1) C 4 - H 9 0.25 10.54 0.065 17. CR ( 1) C 3 /117. BD*( 1) C 4 - B 12 0.46 10.55 0.088 18. CR ( 1) C 4 / 44. RY*( 2) C 3 1.10 10.76 0.137 18. CR ( 1) C 4 / 98. RY*( 2) B 12 0.66 10.48 0.105 18. CR ( 1) C 4 /111. BD*( 1) C 2 - C 3 0.41 10.57 0.084 18. CR ( 1) C 4 /115. BD*( 1) C 3 - H 8 0.41 10.50 0.083 19. CR ( 1) C 5 / 24. RY*( 2) C 1 1.10 10.76 0.137 19. CR ( 1) C 5 / 98. RY*( 2) B 12 0.66 10.48 0.105 19. CR ( 1) C 5 /107. BD*( 1) C 1 - C 2 0.41 10.57 0.084 19. CR ( 1) C 5 /110. BD*( 1) C 1 - H 6 0.41 10.50 0.083 20. CR ( 1) B 12 / 89. RY*( 1) H 10 0.27 7.37 0.056 20. CR ( 1) B 12 /108. BD*( 1) C 1 - C 5 0.33 7.24 0.061 20. CR ( 1) B 12 /113. BD*( 1) C 3 - C 4 0.33 7.24 0.061 20. CR ( 1) B 12 /116. BD*( 1) C 4 - H 9 0.39 7.12 0.067 20. CR ( 1) B 12 /118. BD*( 1) C 5 - H 11 0.39 7.12 0.067 21. LP*( 1) C 2 / 22. LP*( 1) B 12 0.30 0.11 0.014 21. LP*( 1) C 2 / 25. RY*( 3) C 1 0.58 1.06 0.064 21. LP*( 1) C 2 / 41. RY*( 9) C 2 1.30 0.70 0.077 21. LP*( 1) C 2 / 45. RY*( 3) C 3 0.58 1.06 0.064 21. LP*( 1) C 2 /109. BD*( 2) C 1 - C 5 8.16 0.13 0.082 21. LP*( 1) C 2 /114. BD*( 2) C 3 - C 4 8.16 0.13 0.082 22. LP*( 1) B 12 /103. RY*( 7) B 12 0.32 0.45 0.083 22. LP*( 1) B 12 /109. BD*( 2) C 1 - C 5 8.35 0.02 0.083 22. LP*( 1) B 12 /114. BD*( 2) C 3 - C 4 8.35 0.02 0.083 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6B) 1. BD ( 1) C 1 - C 2 0.99169 -0.68263 108(g),118(v),111(g),44(v) 115(v),63(v),112(g),110(g) 64(v) 2. BD ( 1) C 1 - C 5 0.99315 -0.70222 107(g),119(g),112(v),110(g) 34(v),118(g),33(v),98(v) 120(v) 3. BD ( 2) C 1 - C 5 0.86110 -0.24552 21(v),22(v),41(v),109(g) 25(g) 4. BD ( 1) C 1 - H 6 0.99205 -0.52023 111(v),119(v),33(v),63(v) 108(g) 5. BD ( 1) C 2 - C 3 0.99170 -0.68264 113(g),116(v),107(g),24(v) 110(v),53(v),112(g),115(g) 54(v) 6. BD ( 1) C 2 - H 7 0.99254 -0.52603 113(v),108(v),23(v),43(v) 7. BD ( 1) C 3 - C 4 0.99315 -0.70221 111(g),117(g),112(v),115(g) 34(v),116(g),33(v),98(v) 120(v) 8. BD ( 2) C 3 - C 4 0.86108 -0.24552 21(v),22(v),41(v),114(g) 45(g) 9. BD ( 1) C 3 - H 8 0.99205 -0.52023 107(v),117(v),33(v),53(v) 113(g) 10. BD ( 1) C 4 - H 9 0.99203 -0.50351 111(v),43(v),113(g),119(v) 117(g),97(v) 11. BD ( 1) C 4 - B 12 0.98782 -0.52498 115(v),113(g),118(v),44(v) 43(v),116(g),64(v) 12. BD ( 1) C 5 - H 11 0.99203 -0.50351 107(v),23(v),108(g),117(v) 119(g),97(v) 13. BD ( 1) C 5 - B 12 0.98782 -0.52497 110(v),108(g),116(v),24(v) 23(v),118(g),54(v) 14. BD ( 1) H 10 - B 12 0.99373 -0.39005 108(v),113(v),53(v),63(v) 15. CR ( 1) C 1 0.99957 -10.05352 64(v),34(v),119(v),111(v) 108(g),118(v),112(v) 16. CR ( 1) C 2 0.99957 -10.07196 24(v),44(v),108(v),113(v) 26(v),46(v),110(v),115(v) 17. CR ( 1) C 3 0.99957 -10.05352 54(v),34(v),117(v),107(v) 113(g),116(v),112(v) 18. CR ( 1) C 4 0.99954 -10.02818 44(v),98(v),111(v),115(v) 19. CR ( 1) C 5 0.99954 -10.02817 24(v),98(v),107(v),110(v) 20. CR ( 1) B 12 0.99963 -6.62710 116(v),118(v),108(v),113(v) 89(v) 21. LP*( 1) C 2 0.23984 -0.07097 114(v),109(v),41(g),25(v) 45(v),22(r) 22. LP*( 1) B 12 0.03311 0.03642 23. RY*( 1) C 1 0.00260 1.21994 24. RY*( 2) C 1 0.00164 0.72957 25. RY*( 3) C 1 0.00017 0.99241 26. RY*( 4) C 1 0.00013 1.11542 27. RY*( 5) C 1 0.00007 2.36210 28. RY*( 6) C 1 0.00003 3.51885 29. RY*( 7) C 1 0.00000 1.57645 30. RY*( 8) C 1 0.00000 1.87345 31. RY*( 9) C 1 0.00001 2.38261 32. RY*( 10) C 1 0.00000 2.93580 33. RY*( 1) C 2 0.00233 1.24790 34. RY*( 2) C 2 0.00117 0.74359 35. RY*( 3) C 2 0.00031 1.93307 36. RY*( 4) C 2 0.00016 0.97816 37. RY*( 5) C 2 0.00006 2.34844 38. RY*( 6) C 2 0.00001 4.23718 39. RY*( 7) C 2 0.00001 2.40393 40. RY*( 8) C 2 0.00000 1.88231 41. RY*( 9) C 2 0.00000 0.62420 42. RY*( 10) C 2 0.00001 2.32081 43. RY*( 1) C 3 0.00260 1.21993 44. RY*( 2) C 3 0.00164 0.72956 45. RY*( 3) C 3 0.00017 0.99237 46. RY*( 4) C 3 0.00013 1.11546 47. RY*( 5) C 3 0.00007 2.36206 48. RY*( 6) C 3 0.00003 3.51885 49. RY*( 7) C 3 0.00000 1.57649 50. RY*( 8) C 3 0.00000 1.87345 51. RY*( 9) C 3 0.00001 2.38263 52. RY*( 10) C 3 0.00000 2.93579 53. RY*( 1) C 4 0.00174 1.30497 54. RY*( 2) C 4 0.00098 0.82640 55. RY*( 3) C 4 0.00008 1.37374 56. RY*( 4) C 4 0.00003 1.18418 57. RY*( 5) C 4 0.00003 2.37625 58. RY*( 6) C 4 0.00000 2.27888 59. RY*( 7) C 4 0.00000 1.37051 60. RY*( 8) C 4 0.00000 1.95270 61. RY*( 9) C 4 0.00000 4.23853 62. RY*( 10) C 4 0.00001 2.26712 63. RY*( 1) C 5 0.00174 1.30497 64. RY*( 2) C 5 0.00098 0.82639 65. RY*( 3) C 5 0.00008 1.37379 66. RY*( 4) C 5 0.00003 1.18415 67. RY*( 5) C 5 0.00003 2.37622 68. RY*( 6) C 5 0.00000 2.27888 69. RY*( 7) C 5 0.00000 1.37053 70. RY*( 8) C 5 0.00000 1.95271 71. RY*( 9) C 5 0.00000 4.23852 72. RY*( 10) C 5 0.00001 2.26711 73. RY*( 1) H 6 0.00063 0.57055 74. RY*( 2) H 6 0.00006 2.22682 75. RY*( 3) H 6 0.00002 2.67820 76. RY*( 4) H 6 0.00001 2.86219 77. RY*( 1) H 7 0.00047 0.56697 78. RY*( 2) H 7 0.00004 2.51614 79. RY*( 3) H 7 0.00002 2.21583 80. RY*( 4) H 7 0.00001 2.99587 81. RY*( 1) H 8 0.00063 0.57055 82. RY*( 2) H 8 0.00006 2.22682 83. RY*( 3) H 8 0.00002 2.67817 84. RY*( 4) H 8 0.00001 2.86221 85. RY*( 1) H 9 0.00047 0.62005 86. RY*( 2) H 9 0.00007 2.46475 87. RY*( 3) H 9 0.00004 2.23346 88. RY*( 4) H 9 0.00001 3.00059 89. RY*( 1) H 10 0.00013 0.74397 90. RY*( 2) H 10 0.00000 2.41253 91. RY*( 3) H 10 0.00000 2.93972 92. RY*( 4) H 10 0.00000 2.23812 93. RY*( 1) H 11 0.00047 0.62005 94. RY*( 2) H 11 0.00007 2.46475 95. RY*( 3) H 11 0.00004 2.23346 96. RY*( 4) H 11 0.00001 3.00059 97. RY*( 1) B 12 0.00180 0.70883 98. RY*( 2) B 12 0.00089 0.45248 99. RY*( 3) B 12 0.00015 0.64678 100. RY*( 4) B 12 0.00011 1.51233 101. RY*( 5) B 12 0.00004 1.94868 102. RY*( 6) B 12 0.00004 3.33973 103. RY*( 7) B 12 0.00000 0.48264 104. RY*( 8) B 12 0.00000 1.48036 105. RY*( 9) B 12 0.00001 1.97231 106. RY*( 10) B 12 0.00000 1.81398 107. BD*( 1) C 1 - C 2 0.00884 0.54276 108. BD*( 1) C 1 - C 5 0.00789 0.61465 109. BD*( 2) C 1 - C 5 0.00193 0.05468 110. BD*( 1) C 1 - H 6 0.00871 0.47541 111. BD*( 1) C 2 - C 3 0.00884 0.54278 112. BD*( 1) C 2 - H 7 0.00509 0.47341 113. BD*( 1) C 3 - C 4 0.00789 0.61463 114. BD*( 2) C 3 - C 4 0.00193 0.05467 115. BD*( 1) C 3 - H 8 0.00871 0.47541 116. BD*( 1) C 4 - H 9 0.00654 0.49039 117. BD*( 1) C 4 - B 12 0.00404 0.49529 118. BD*( 1) C 5 - H 11 0.00654 0.49040 119. BD*( 1) C 5 - B 12 0.00404 0.49527 120. BD*( 1) H 10 - B 12 0.00128 0.52401 ------------------------------- Total Lewis 19.61937 ( 98.0968%) Valence non-Lewis 0.35521 ( 1.7761%) Rydberg non-Lewis 0.02542 ( 0.1271%) ------------------------------- Total unit 1 20.00000 (100.0000%) Charge unit 1 0.50000 1|1| IMPERIAL COLLEGE-CHWS-279|SP|UB3LYP|6-31G(d,p)|C5H6B1(2)|SMC112|1 8-Dec-2014|0||# ub3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||Bo ratabenzne energy||0,2|C,0,-1.24868383,-0.67129474,-0.0000063|C,0,0.00 002254,-1.34803478,-0.0000144|C,0,1.24869548,-0.67127395,-0.00000147|C ,0,1.3123566,0.70387987,0.00002629|C,0,-1.31238071,0.70384479,0.000033 41|H,0,-2.15136732,-1.28021006,-0.00001528|H,0,0.00002304,-2.43573456, -0.0000449|H,0,2.15140688,-1.2801478,-0.00000323|H,0,2.2993924,1.16418 113,0.00008925|H,0,-0.00003696,2.72375684,-0.00018375|H,0,-2.29941887, 1.16414004,0.00009188|B,0,-0.00001193,1.52825744,-0.00003184||Version= EM64W-G09RevD.01|State=2-A|HF=-218.9560972|S2=0.775689|S2-1=0.|S2A=0.7 50396|RMSD=4.888e-009|Dipole=0.0000264,-0.6821454,0.0000368|Quadrupole =2.0435396,-0.2924199,-1.7511197,0.0000406,0.0000142,0.0003237|PG=C01 [X(C5H6B1)]||@ WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 18 15:04:50 2014.