Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66045/Gau-32215.inp -scrdir=/home/scan-user-1/run/66045/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 32216. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 19-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2948124.cx1b/rwf --------------------------------------------------- # b3lyp/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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------- boratazene mo ------------- Charge = -1 Multiplicity = 1 Symbolic Z-Matrix: C 1.27768 -0.72061 0. C 1.21945 0.677 0. C 0.00003 1.3752 0. C -1.21941 0.67707 0. C -1.27771 -0.72055 0. H -0.00006 -2.75139 0. H 2.28256 -1.16017 0. H 2.142 1.27038 0. H 0.00006 2.4667 0. H -2.14193 1.27048 0. H -2.28263 -1.16004 0. B -0.00004 -1.53292 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277677 -0.720613 -0.000001 2 6 0 1.219448 0.677005 0.000000 3 6 0 0.000033 1.375203 0.000002 4 6 0 -1.219409 0.677067 -0.000003 5 6 0 -1.277713 -0.720555 0.000001 6 1 0 -0.000058 -2.751389 0.000001 7 1 0 2.282564 -1.160168 0.000000 8 1 0 2.141997 1.270382 0.000001 9 1 0 0.000063 2.466695 0.000005 10 1 0 -2.141933 1.270483 -0.000001 11 1 0 -2.282630 -1.160042 0.000005 12 5 0 -0.000045 -1.532921 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398830 0.000000 3 C 2.454551 1.405152 0.000000 4 C 2.861634 2.438857 1.405145 0.000000 5 C 2.555390 2.861640 2.454554 1.398837 0.000000 6 H 2.399304 3.638830 4.126593 3.638836 2.399311 7 H 1.096817 2.122597 3.411459 3.954649 3.587316 8 H 2.170509 1.096902 2.144527 3.413367 3.957050 9 H 3.433836 2.165615 1.091492 2.165613 3.433842 10 H 3.957044 3.413370 2.144524 1.096902 2.170508 11 H 3.587323 3.954654 3.411454 2.122594 1.096817 12 B 1.514073 2.524071 2.908124 2.524063 1.514059 6 7 8 9 10 6 H 0.000000 7 H 2.782508 0.000000 8 H 4.556648 2.434611 0.000000 9 H 5.218084 4.285317 2.453374 0.000000 10 H 4.556653 5.048192 4.283930 2.453379 0.000000 11 H 2.782539 4.565194 5.048196 4.285313 2.434593 12 B 1.218468 2.312844 3.528009 3.999616 3.527997 11 12 11 H 0.000000 12 B 2.312841 0.000000 Stoichiometry C5H6B(1-) 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 1.277677 -0.720613 -0.000001 2 6 0 1.219448 0.677005 0.000000 3 6 0 0.000033 1.375203 0.000002 4 6 0 -1.219409 0.677067 -0.000003 5 6 0 -1.277713 -0.720555 0.000001 6 1 0 -0.000058 -2.751389 0.000001 7 1 0 2.282564 -1.160168 0.000000 8 1 0 2.141997 1.270382 0.000001 9 1 0 0.000063 2.466695 0.000005 10 1 0 -2.141933 1.270483 -0.000001 11 1 0 -2.282630 -1.160042 0.000005 12 5 0 -0.000045 -1.532921 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096444 5.3412497 2.7120702 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3725113635 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: 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) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=27462769. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020530558 A.U. after 13 cycles Convg = 0.8143D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -9.98369 -9.98368 -9.97444 -9.94511 -9.94510 Alpha occ. eigenvalues -- -6.47351 -0.60437 -0.51954 -0.46083 -0.36649 Alpha occ. eigenvalues -- -0.32170 -0.28948 -0.20936 -0.20372 -0.18995 Alpha occ. eigenvalues -- -0.16885 -0.13210 -0.09169 -0.08375 -0.03492 Alpha occ. eigenvalues -- 0.01095 Alpha virt. eigenvalues -- 0.21472 0.23249 0.26833 0.31518 0.33509 Alpha virt. eigenvalues -- 0.35289 0.35785 0.37025 0.41018 0.45220 Alpha virt. eigenvalues -- 0.48961 0.50922 0.51674 0.61208 0.61784 Alpha virt. eigenvalues -- 0.67921 0.69085 0.73807 0.76094 0.78831 Alpha virt. eigenvalues -- 0.80229 0.80420 0.81754 0.82592 0.83739 Alpha virt. eigenvalues -- 0.85613 0.86863 0.93699 0.98931 1.00624 Alpha virt. eigenvalues -- 1.01165 1.03236 1.03480 1.05599 1.11352 Alpha virt. eigenvalues -- 1.13413 1.16335 1.18820 1.26627 1.28279 Alpha virt. eigenvalues -- 1.30649 1.39442 1.39747 1.40914 1.48825 Alpha virt. eigenvalues -- 1.55973 1.58320 1.61783 1.62227 1.63728 Alpha virt. eigenvalues -- 1.75574 1.84654 1.86832 2.00411 2.06990 Alpha virt. eigenvalues -- 2.07255 2.08977 2.11661 2.11759 2.15268 Alpha virt. eigenvalues -- 2.18611 2.20395 2.28188 2.36344 2.45629 Alpha virt. eigenvalues -- 2.48178 2.50355 2.52050 2.53012 2.53654 Alpha virt. eigenvalues -- 2.58795 2.59188 2.60334 2.66648 2.66849 Alpha virt. eigenvalues -- 2.67680 2.73908 2.74837 2.77917 2.81020 Alpha virt. eigenvalues -- 2.88084 2.91980 2.93106 3.13327 3.19470 Alpha virt. eigenvalues -- 3.24202 3.31687 3.41497 3.42256 3.50885 Alpha virt. eigenvalues -- 3.62023 3.66279 3.86818 4.07556 4.38386 Alpha virt. eigenvalues -- 4.41709 4.61103 4.68164 4.95135 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -9.98369 -9.98368 -9.97444 -9.94511 -9.94510 1 1 C 1S 0.00477 -0.00481 -0.00017 0.72819 -0.67504 2 2S 0.00006 0.00001 0.00018 0.03690 -0.03353 3 2PX 0.00000 0.00001 -0.00003 0.00030 -0.00035 4 2PY -0.00017 0.00023 -0.00003 0.00035 -0.00017 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00256 -0.00307 -0.00395 -0.01936 0.00938 7 3PX 0.00008 0.00042 0.00167 0.00465 -0.00056 8 3PY 0.00137 -0.00196 -0.00113 -0.00333 -0.00033 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00022 0.00021 0.00009 -0.00633 0.00612 11 4YY -0.00031 0.00030 0.00013 -0.00642 0.00604 12 4ZZ -0.00010 0.00011 0.00007 -0.00668 0.00642 13 4XY -0.00003 0.00003 -0.00003 -0.00014 0.00008 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 0.70207 -0.70143 -0.02759 -0.00523 0.00486 17 2S 0.03473 -0.03484 -0.00191 -0.00074 0.00036 18 2PX 0.00011 -0.00002 0.00027 -0.00001 0.00005 19 2PY 0.00010 -0.00016 -0.00014 0.00026 -0.00029 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01135 0.01064 0.00831 0.00904 -0.00212 22 3PX 0.00158 -0.00123 -0.00370 -0.00252 0.00006 23 3PY 0.00089 -0.00101 -0.00067 -0.00363 0.00068 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00630 0.00642 -0.00012 -0.00007 0.00011 26 4YY -0.00633 0.00640 -0.00007 -0.00031 0.00039 27 4ZZ -0.00672 0.00667 0.00008 -0.00012 0.00000 28 4XY 0.00002 -0.00004 0.00011 0.00006 -0.00005 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 0.03844 0.00003 0.99209 0.00012 0.00000 32 2S 0.00133 0.00000 0.04954 0.00022 0.00001 33 2PX 0.00000 0.00038 0.00000 0.00000 -0.00002 34 2PY 0.00027 0.00000 0.00009 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00698 0.00001 -0.01834 -0.00514 -0.00019 37 3PX 0.00000 -0.00190 0.00000 -0.00001 0.00015 38 3PY -0.00279 0.00000 0.00444 0.00355 0.00013 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00103 0.00000 -0.00906 0.00014 0.00001 41 4YY -0.00077 0.00000 -0.00898 0.00011 0.00000 42 4ZZ -0.00059 0.00000 -0.00944 0.00007 0.00000 43 4XY 0.00000 -0.00013 0.00000 0.00000 0.00007 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 0.70089 0.70261 -0.02759 -0.00485 -0.00524 47 2S 0.03467 0.03490 -0.00191 -0.00071 -0.00042 48 2PX -0.00011 -0.00002 -0.00027 0.00001 0.00005 49 2PY 0.00010 0.00016 -0.00014 0.00024 0.00031 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.01133 -0.01066 0.00831 0.00886 0.00279 52 3PX -0.00158 -0.00123 0.00370 0.00251 0.00025 53 3PY 0.00089 0.00101 -0.00067 -0.00357 -0.00095 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00629 -0.00643 -0.00012 -0.00006 -0.00012 56 4YY -0.00632 -0.00641 -0.00007 -0.00028 -0.00041 57 4ZZ -0.00671 -0.00668 0.00008 -0.00012 -0.00001 58 4XY -0.00002 -0.00004 -0.00011 -0.00006 -0.00005 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 0.00476 0.00482 -0.00017 0.67521 0.72803 62 2S 0.00006 -0.00001 0.00018 0.03427 0.03622 63 2PX 0.00000 0.00001 0.00003 -0.00028 -0.00037 64 2PY -0.00017 -0.00024 -0.00003 0.00033 0.00019 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00255 0.00308 -0.00395 -0.01860 -0.01081 67 3PX -0.00008 0.00042 -0.00167 -0.00460 -0.00091 68 3PY 0.00136 0.00196 -0.00113 -0.00335 0.00008 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00022 -0.00021 0.00009 -0.00585 -0.00658 71 4YY -0.00031 -0.00030 0.00013 -0.00595 -0.00651 72 4ZZ -0.00010 -0.00011 0.00007 -0.00617 -0.00690 73 4XY 0.00003 0.00003 0.00003 0.00013 0.00009 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00007 0.00000 -0.00004 -0.00019 -0.00001 77 2S 0.00093 0.00000 0.00102 0.00306 0.00012 78 3PX 0.00000 0.00001 0.00000 -0.00001 0.00014 79 3PY 0.00001 0.00000 -0.00001 -0.00002 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S -0.00004 -0.00002 -0.00005 -0.00057 0.00030 82 2S -0.00002 -0.00018 -0.00026 0.00035 -0.00113 83 3PX -0.00005 0.00006 0.00001 0.00031 -0.00025 84 3PY 0.00001 0.00000 0.00004 -0.00010 0.00013 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S -0.00039 0.00038 0.00004 0.00001 0.00003 87 2S 0.00109 -0.00093 0.00063 0.00082 0.00004 88 3PX 0.00019 -0.00022 -0.00007 -0.00004 0.00003 89 3PY 0.00014 -0.00011 -0.00004 0.00001 0.00004 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S -0.00002 0.00000 -0.00062 -0.00015 -0.00001 92 2S 0.00055 0.00000 0.00090 -0.00072 -0.00003 93 3PX 0.00000 0.00001 0.00000 0.00000 -0.00002 94 3PY -0.00010 0.00000 0.00033 -0.00001 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.00039 -0.00038 0.00004 0.00001 -0.00003 97 2S 0.00109 0.00093 0.00063 0.00082 0.00003 98 3PX -0.00019 -0.00022 0.00007 0.00004 0.00004 99 3PY 0.00014 0.00011 -0.00004 0.00001 -0.00004 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S -0.00004 0.00002 -0.00005 -0.00054 -0.00034 102 2S -0.00002 0.00018 -0.00026 0.00026 0.00116 103 3PX 0.00005 0.00006 -0.00001 -0.00029 -0.00027 104 3PY 0.00001 0.00000 0.00004 -0.00009 -0.00014 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S -0.00007 0.00000 0.00002 0.00000 0.00000 107 2S -0.00057 0.00000 0.00005 -0.00039 -0.00001 108 2PX 0.00000 0.00010 0.00000 -0.00001 0.00016 109 2PY -0.00020 0.00000 0.00010 0.00013 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00089 0.00000 0.00223 0.01115 0.00042 112 3PX 0.00000 -0.00071 0.00000 0.00012 -0.00306 113 3PY 0.00152 0.00000 0.00243 0.00889 0.00034 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00012 0.00000 0.00010 -0.00019 -0.00001 116 4YY 0.00014 0.00000 0.00011 0.00020 0.00001 117 4ZZ -0.00015 0.00000 -0.00001 -0.00011 0.00000 118 4XY 0.00000 -0.00004 0.00000 -0.00001 0.00018 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.47351 -0.60437 -0.51954 -0.46083 -0.36649 1 1 C 1S -0.00019 -0.06738 -0.09916 0.10988 0.09910 2 2S 0.00030 0.12438 0.18934 -0.21237 -0.19816 3 2PX -0.00012 -0.01357 0.02336 -0.00761 -0.04769 4 2PY 0.00012 0.05853 0.07767 -0.01175 0.05208 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00658 0.09591 0.14413 -0.17386 -0.16126 7 3PX 0.00647 -0.00724 0.00961 -0.00798 -0.03231 8 3PY -0.00227 0.01077 0.01244 -0.00071 0.01558 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00004 -0.00306 -0.00605 0.00091 0.00000 11 4YY -0.00023 0.00472 0.00529 0.00323 0.00846 12 4ZZ 0.00024 -0.00747 -0.00990 0.00956 0.00740 13 4XY 0.00015 -0.00132 -0.00043 -0.00129 0.00148 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 -0.00010 -0.11460 -0.12305 -0.00128 -0.07111 17 2S -0.00072 0.22054 0.24206 0.00261 0.14802 18 2PX 0.00013 -0.05969 0.02031 -0.07712 -0.01269 19 2PY -0.00006 -0.00496 -0.04544 0.15013 0.16784 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00858 0.14279 0.18090 0.01035 0.11219 22 3PX -0.00671 -0.00391 0.01174 -0.02054 0.01542 23 3PY -0.00256 0.00371 -0.00200 0.03261 0.05074 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00008 0.00163 -0.00670 0.00832 0.00149 26 4YY 0.00021 -0.00019 0.00329 -0.00767 -0.00933 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0.00000 0.00000 0.00000 97 2S 0.00000 -0.00026 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00002 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 0.00030 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00061 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00064 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00019 0.00299 0.00000 0.00000 0.00000 112 3PX 0.00028 0.00322 0.00000 -0.00001 0.00000 113 3PY 0.00002 0.00088 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 116 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 9 H 1S 0.22364 92 2S 0.15305 0.27307 93 3PX 0.00000 0.00000 0.00014 94 3PY 0.00000 0.00000 0.00000 0.00050 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 96 10 H 1S -0.00002 -0.00117 0.00000 0.00000 0.00000 97 2S -0.00117 -0.00748 -0.00005 -0.00001 0.00000 98 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00028 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00001 0.00008 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00001 0.00057 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 10 H 1S 0.22497 97 2S 0.15716 0.29628 98 3PX 0.00000 0.00000 0.00040 99 3PY 0.00000 0.00000 0.00000 0.00023 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 101 11 H 1S -0.00002 -0.00171 0.00000 0.00000 0.00000 102 2S -0.00159 -0.01261 0.00000 -0.00006 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00011 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 0.00030 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00061 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00064 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00019 0.00299 0.00000 0.00000 0.00000 112 3PX 0.00028 0.00322 0.00000 -0.00001 0.00000 113 3PY 0.00002 0.00088 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 116 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 H 1S 0.22338 102 2S 0.15932 0.29767 103 3PX 0.00000 0.00000 0.00046 104 3PY 0.00000 0.00000 0.00000 0.00029 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 106 12 B 1S 0.00000 0.00026 0.00000 0.00000 0.00000 107 2S -0.00025 -0.00471 0.00002 0.00000 0.00000 108 2PX -0.00103 -0.01652 0.00012 0.00002 0.00000 109 2PY -0.00005 -0.00089 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 111 3S -0.00299 -0.01466 0.00002 0.00002 0.00000 112 3PX -0.00222 -0.01551 0.00018 0.00005 0.00000 113 3PY -0.00070 -0.00203 -0.00002 -0.00001 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 115 4XX 0.00010 0.00058 0.00001 0.00000 0.00000 116 4YY -0.00001 -0.00036 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 118 4XY -0.00002 -0.00022 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 12 B 1S 2.04676 107 2S -0.00109 0.18418 108 2PX 0.00000 0.00000 0.30300 109 2PY 0.00000 0.00000 0.00000 0.28268 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.13300 111 3S -0.02233 0.12942 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.07389 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.04070 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.06904 115 4XX -0.00184 0.00210 0.00000 0.00000 0.00000 116 4YY -0.00192 0.00266 0.00000 0.00000 0.00000 117 4ZZ -0.00143 -0.00575 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.15325 112 3PX 0.00000 0.05327 113 3PY 0.00000 0.00000 0.02164 114 3PZ 0.00000 0.00000 0.00000 0.09268 115 4XX 0.00320 0.00000 0.00000 0.00000 0.00137 116 4YY 0.00109 0.00000 0.00000 0.00000 -0.00022 117 4ZZ -0.00327 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00132 117 4ZZ -0.00001 0.00050 118 4XY 0.00000 0.00000 0.00176 119 4XZ 0.00000 0.00000 0.00000 0.00037 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 Gross orbital populations: 1 1 1 C 1S 1.99220 2 2S 0.70194 3 2PX 0.73914 4 2PY 0.73790 5 2PZ 0.56414 6 3S 0.57522 7 3PX 0.15443 8 3PY 0.16566 9 3PZ 0.49084 10 4XX -0.00259 11 4YY -0.00162 12 4ZZ -0.02167 13 4XY 0.00739 14 4XZ 0.00065 15 4YZ 0.00414 16 2 C 1S 1.99189 17 2S 0.71146 18 2PX 0.71734 19 2PY 0.75676 20 2PZ 0.57134 21 3S 0.49826 22 3PX 0.20948 23 3PY 0.18562 24 3PZ 0.47023 25 4XX -0.00306 26 4YY -0.00175 27 4ZZ -0.02462 28 4XY 0.01552 29 4XZ 0.00320 30 4YZ 0.00662 31 3 C 1S 1.99185 32 2S 0.69915 33 2PX 0.74890 34 2PY 0.70404 35 2PZ 0.62504 36 3S 0.49661 37 3PX 0.17481 38 3PY 0.16398 39 3PZ 0.51420 40 4XX 0.00054 41 4YY 0.00005 42 4ZZ -0.02441 43 4XY 0.01004 44 4XZ 0.00644 45 4YZ 0.00153 46 4 C 1S 1.99189 47 2S 0.71146 48 2PX 0.71734 49 2PY 0.75676 50 2PZ 0.57133 51 3S 0.49826 52 3PX 0.20948 53 3PY 0.18562 54 3PZ 0.47023 55 4XX -0.00306 56 4YY -0.00175 57 4ZZ -0.02462 58 4XY 0.01552 59 4XZ 0.00320 60 4YZ 0.00662 61 5 C 1S 1.99220 62 2S 0.70194 63 2PX 0.73913 64 2PY 0.73790 65 2PZ 0.56415 66 3S 0.57521 67 3PX 0.15442 68 3PY 0.16567 69 3PZ 0.49084 70 4XX -0.00259 71 4YY -0.00162 72 4ZZ -0.02167 73 4XY 0.00739 74 4XZ 0.00065 75 4YZ 0.00414 76 6 H 1S 0.52186 77 2S 0.69700 78 3PX 0.00075 79 3PY 0.00415 80 3PZ 0.00090 81 7 H 1S 0.54364 82 2S 0.48378 83 3PX 0.00668 84 3PY 0.00365 85 3PZ 0.00327 86 8 H 1S 0.54553 87 2S 0.46803 88 3PX 0.00596 89 3PY 0.00357 90 3PZ 0.00301 91 9 H 1S 0.54450 92 2S 0.46888 93 3PX 0.00203 94 3PY 0.00744 95 3PZ 0.00364 96 10 H 1S 0.54553 97 2S 0.46803 98 3PX 0.00596 99 3PY 0.00357 100 3PZ 0.00301 101 11 H 1S 0.54364 102 2S 0.48379 103 3PX 0.00668 104 3PY 0.00365 105 3PZ 0.00327 106 12 B 1S 1.99142 107 2S 0.52327 108 2PX 0.63104 109 2PY 0.59862 110 2PZ 0.30110 111 3S 0.36546 112 3PX 0.17356 113 3PY 0.13836 114 3PZ 0.30469 115 4XX 0.01522 116 4YY 0.01806 117 4ZZ -0.01500 118 4XY 0.01641 119 4XZ 0.00454 120 4YZ 0.00301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.812645 0.574372 -0.037432 -0.031105 -0.011743 -0.026257 2 C 0.574372 4.860470 0.528424 -0.039742 -0.031105 0.001130 3 C -0.037432 0.528424 4.990230 0.528430 -0.037433 0.001589 4 C -0.031105 -0.039742 0.528430 4.860471 0.574366 0.001130 5 C -0.011743 -0.031105 -0.037433 0.574366 4.812636 -0.026255 6 H -0.026257 0.001130 0.001589 0.001130 -0.026255 0.957613 7 H 0.310672 -0.043543 0.008779 0.000828 0.003113 -0.002388 8 H -0.052676 0.322486 -0.070275 0.007306 0.000213 -0.000189 9 H 0.006203 -0.054936 0.340029 -0.054937 0.006203 0.000012 10 H 0.000213 0.007306 -0.070275 0.322486 -0.052675 -0.000189 11 H 0.003114 0.000828 0.008779 -0.043542 0.310672 -0.002388 12 B 0.559757 -0.017396 -0.078086 -0.017396 0.559766 0.320843 7 8 9 10 11 12 1 C 0.310672 -0.052676 0.006203 0.000213 0.003114 0.559757 2 C -0.043543 0.322486 -0.054936 0.007306 0.000828 -0.017396 3 C 0.008779 -0.070275 0.340029 -0.070275 0.008779 -0.078086 4 C 0.000828 0.007306 -0.054937 0.322486 -0.043542 -0.017396 5 C 0.003113 0.000213 0.006203 -0.052675 0.310672 0.559766 6 H -0.002388 -0.000189 0.000012 -0.000189 -0.002388 0.320843 7 H 0.840705 -0.016106 -0.000283 0.000018 -0.000154 -0.060615 8 H -0.016106 0.836434 -0.009966 -0.000270 0.000018 0.009122 9 H -0.000283 -0.009966 0.803738 -0.009966 -0.000283 0.000673 10 H 0.000018 -0.000270 -0.009966 0.836433 -0.016106 0.009122 11 H -0.000154 0.000018 -0.000283 -0.016106 0.840707 -0.060617 12 B -0.060615 0.009122 0.000673 0.009122 -0.060617 3.844581 Mulliken atomic charges: 1 1 C -0.107762 2 C -0.108293 3 C -0.112758 4 C -0.108294 5 C -0.107758 6 H -0.224651 7 H -0.041026 8 H -0.026096 9 H -0.026486 10 H -0.026096 11 H -0.041027 12 B -0.069753 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148788 2 C -0.134389 3 C -0.139245 4 C -0.134389 5 C -0.148785 12 B -0.294404 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 498.8883 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 2.8454 Z= 0.0000 Tot= 2.8454 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8544 YY= -49.9598 ZZ= -41.9731 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4080 YY= -4.6974 ZZ= 3.2893 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 28.3850 ZZZ= 0.0000 XYY= 0.0006 XXY= 4.6389 XXZ= 0.0000 XZZ= 0.0001 YZZ= 2.6205 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7227 YYYY= -431.1242 ZZZZ= -47.1657 XXXY= -0.0006 XXXZ= 0.0000 YYYX= -0.0016 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -124.8737 XXZZ= -70.9369 YYZZ= -73.2488 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0002 N-N= 1.883725113635D+02 E-N=-8.921768020627D+02 KE= 2.169336843972D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -9.983692 15.881609 2 O -9.983680 15.881909 3 O -9.974440 15.881889 4 O -9.945111 15.885272 5 O -9.945099 15.882194 6 O -6.473508 10.794164 7 O -0.604370 1.482787 8 O -0.519543 1.545490 9 O -0.460829 1.456067 10 O -0.366487 1.372270 11 O -0.321696 1.195505 12 O -0.289483 1.007699 13 O -0.209361 1.125898 14 O -0.203721 1.191599 15 O -0.189951 1.356838 16 O -0.168849 1.194373 17 O -0.132098 0.906032 18 O -0.091690 1.084271 19 O -0.083755 1.295853 20 O -0.034922 1.075232 21 O 0.010945 0.969892 22 V 0.214719 1.289220 23 V 0.232486 1.099603 24 V 0.268334 0.888365 25 V 0.315177 0.947924 26 V 0.335093 0.981580 27 V 0.352886 1.100903 28 V 0.357847 1.100431 29 V 0.370251 1.382074 30 V 0.410176 1.125463 31 V 0.452202 0.955137 32 V 0.489610 1.085453 33 V 0.509224 1.511974 34 V 0.516743 1.425038 35 V 0.612077 1.545064 36 V 0.617836 1.446965 37 V 0.679210 1.651919 38 V 0.690848 1.428419 39 V 0.738068 1.921230 40 V 0.760944 1.994153 41 V 0.788311 1.970119 42 V 0.802286 2.084122 43 V 0.804199 2.149539 44 V 0.817545 2.119877 45 V 0.825923 2.289917 46 V 0.837390 2.667447 47 V 0.856134 2.206473 48 V 0.868628 2.260713 49 V 0.936995 2.300773 50 V 0.989309 2.231636 51 V 1.006238 2.605999 52 V 1.011646 2.496775 53 V 1.032363 2.519724 54 V 1.034799 2.496555 55 V 1.055990 2.570089 56 V 1.113519 2.435482 57 V 1.134130 2.828513 58 V 1.163345 2.259023 59 V 1.188204 2.367757 60 V 1.266266 2.038045 61 V 1.282791 2.041608 62 V 1.306488 2.270069 63 V 1.394423 2.305679 64 V 1.397468 2.146161 65 V 1.409137 2.067975 66 V 1.488248 2.376471 67 V 1.559732 2.400136 68 V 1.583204 2.453174 69 V 1.617831 2.466781 70 V 1.622273 2.488410 71 V 1.637275 2.536533 72 V 1.755739 2.534565 73 V 1.846540 2.881392 74 V 1.868315 2.740636 75 V 2.004114 3.012152 76 V 2.069903 3.104571 77 V 2.072545 3.203683 78 V 2.089772 2.872192 79 V 2.116607 3.220032 80 V 2.117592 2.876567 81 V 2.152677 3.228549 82 V 2.186108 3.296758 83 V 2.203945 2.970410 84 V 2.281880 3.355302 85 V 2.363443 3.298125 86 V 2.456289 3.442406 87 V 2.481779 3.438517 88 V 2.503545 3.432226 89 V 2.520503 3.565088 90 V 2.530116 3.130151 91 V 2.536537 3.482613 92 V 2.587951 3.342036 93 V 2.591885 3.315389 94 V 2.603341 3.310579 95 V 2.666482 3.945689 96 V 2.668490 3.774729 97 V 2.676802 3.775418 98 V 2.739077 3.473971 99 V 2.748373 3.775519 100 V 2.779169 3.589702 101 V 2.810198 3.812716 102 V 2.880842 3.957070 103 V 2.919800 3.747145 104 V 2.931063 4.242883 105 V 3.133272 4.236092 106 V 3.194704 4.507600 107 V 3.242018 4.699066 108 V 3.316870 4.544180 109 V 3.414972 4.723888 110 V 3.422557 4.843693 111 V 3.508848 4.934458 112 V 3.620234 5.378401 113 V 3.662795 5.261539 114 V 3.868175 7.271211 115 V 4.075557 6.016554 116 V 4.383859 10.062364 117 V 4.417090 10.158626 118 V 4.611026 10.126493 119 V 4.681639 9.930524 120 V 4.951353 10.037982 Total kinetic energy from orbitals= 2.169336843972D+02 ******************************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: boratazene mo Storage needed: 43764 in NPA, 58119 in NBO ( 917503184 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99901 -9.79381 2 C 1 S Val( 2S) 1.04969 0.00471 3 C 1 S Ryd( 3S) 0.00099 1.34716 4 C 1 S Ryd( 4S) 0.00002 4.55835 5 C 1 px Val( 2p) 1.28829 0.13840 6 C 1 px Ryd( 3p) 0.00476 1.33839 7 C 1 py Val( 2p) 1.14511 0.16502 8 C 1 py Ryd( 3p) 0.00335 1.00762 9 C 1 pz Val( 2p) 1.09415 0.11695 10 C 1 pz Ryd( 3p) 0.00078 0.85681 11 C 1 dxy Ryd( 3d) 0.00038 2.68996 12 C 1 dxz Ryd( 3d) 0.00006 2.13385 13 C 1 dyz Ryd( 3d) 0.00039 2.16640 14 C 1 dx2y2 Ryd( 3d) 0.00070 2.75202 15 C 1 dz2 Ryd( 3d) 0.00035 2.53018 16 C 2 S Cor( 1S) 1.99910 -9.83434 17 C 2 S Val( 2S) 0.94977 0.04281 18 C 2 S Ryd( 3S) 0.00058 1.38070 19 C 2 S Ryd( 4S) 0.00004 4.23449 20 C 2 px Val( 2p) 1.12958 0.16054 21 C 2 px Ryd( 3p) 0.00524 1.14854 22 C 2 py Val( 2p) 1.11629 0.16484 23 C 2 py Ryd( 3p) 0.00454 1.01546 24 C 2 pz Val( 2p) 1.04145 0.10337 25 C 2 pz Ryd( 3p) 0.00090 0.81632 26 C 2 dxy Ryd( 3d) 0.00097 2.76984 27 C 2 dxz Ryd( 3d) 0.00029 2.11518 28 C 2 dyz Ryd( 3d) 0.00065 2.14750 29 C 2 dx2y2 Ryd( 3d) 0.00054 2.66471 30 C 2 dz2 Ryd( 3d) 0.00036 2.54247 31 C 3 S Cor( 1S) 1.99907 -9.82776 32 C 3 S Val( 2S) 0.94718 0.04236 33 C 3 S Ryd( 3S) 0.00059 1.30891 34 C 3 S Ryd( 4S) 0.00004 4.34107 35 C 3 px Val( 2p) 1.07119 0.16908 36 C 3 px Ryd( 3p) 0.00441 0.88739 37 C 3 py Val( 2p) 1.16272 0.15613 38 C 3 py Ryd( 3p) 0.00431 1.31021 39 C 3 pz Val( 2p) 1.14603 0.09998 40 C 3 pz Ryd( 3p) 0.00209 0.81844 41 C 3 dxy Ryd( 3d) 0.00057 2.64931 42 C 3 dxz Ryd( 3d) 0.00052 2.15627 43 C 3 dyz Ryd( 3d) 0.00016 2.11173 44 C 3 dx2y2 Ryd( 3d) 0.00077 2.78217 45 C 3 dz2 Ryd( 3d) 0.00037 2.53569 46 C 4 S Cor( 1S) 1.99910 -9.83434 47 C 4 S Val( 2S) 0.94977 0.04281 48 C 4 S Ryd( 3S) 0.00058 1.38069 49 C 4 S Ryd( 4S) 0.00004 4.23449 50 C 4 px Val( 2p) 1.12958 0.16054 51 C 4 px Ryd( 3p) 0.00524 1.14852 52 C 4 py Val( 2p) 1.11629 0.16484 53 C 4 py Ryd( 3p) 0.00454 1.01548 54 C 4 pz Val( 2p) 1.04145 0.10337 55 C 4 pz Ryd( 3p) 0.00090 0.81632 56 C 4 dxy Ryd( 3d) 0.00097 2.76985 57 C 4 dxz Ryd( 3d) 0.00029 2.11518 58 C 4 dyz Ryd( 3d) 0.00065 2.14749 59 C 4 dx2y2 Ryd( 3d) 0.00054 2.66470 60 C 4 dz2 Ryd( 3d) 0.00036 2.54247 61 C 5 S Cor( 1S) 1.99901 -9.79381 62 C 5 S Val( 2S) 1.04969 0.00471 63 C 5 S Ryd( 3S) 0.00099 1.34717 64 C 5 S Ryd( 4S) 0.00002 4.55836 65 C 5 px Val( 2p) 1.28828 0.13840 66 C 5 px Ryd( 3p) 0.00476 1.33841 67 C 5 py Val( 2p) 1.14511 0.16502 68 C 5 py Ryd( 3p) 0.00335 1.00761 69 C 5 pz Val( 2p) 1.09416 0.11695 70 C 5 pz Ryd( 3p) 0.00078 0.85682 71 C 5 dxy Ryd( 3d) 0.00038 2.68994 72 C 5 dxz Ryd( 3d) 0.00006 2.13386 73 C 5 dyz Ryd( 3d) 0.00039 2.16640 74 C 5 dx2y2 Ryd( 3d) 0.00070 2.75204 75 C 5 dz2 Ryd( 3d) 0.00035 2.53018 76 H 6 S Val( 1S) 1.09595 0.20759 77 H 6 S Ryd( 2S) 0.00012 0.93802 78 H 6 px Ryd( 2p) 0.00001 2.60787 79 H 6 py Ryd( 2p) 0.00037 3.12608 80 H 6 pz Ryd( 2p) 0.00004 2.43479 81 H 7 S Val( 1S) 0.81397 0.26586 82 H 7 S Ryd( 2S) 0.00143 0.79839 83 H 7 px Ryd( 2p) 0.00037 3.11524 84 H 7 py Ryd( 2p) 0.00020 2.75420 85 H 7 pz Ryd( 2p) 0.00019 2.42944 86 H 8 S Val( 1S) 0.81839 0.24456 87 H 8 S Ryd( 2S) 0.00197 0.76095 88 H 8 px Ryd( 2p) 0.00033 3.04815 89 H 8 py Ryd( 2p) 0.00017 2.85326 90 H 8 pz Ryd( 2p) 0.00017 2.41159 91 H 9 S Val( 1S) 0.81227 0.24701 92 H 9 S Ryd( 2S) 0.00130 0.75044 93 H 9 px Ryd( 2p) 0.00008 2.71356 94 H 9 py Ryd( 2p) 0.00040 3.19851 95 H 9 pz Ryd( 2p) 0.00021 2.41611 96 H 10 S Val( 1S) 0.81839 0.24456 97 H 10 S Ryd( 2S) 0.00197 0.76095 98 H 10 px Ryd( 2p) 0.00033 3.04813 99 H 10 py Ryd( 2p) 0.00017 2.85328 100 H 10 pz Ryd( 2p) 0.00017 2.41159 101 H 11 S Val( 1S) 0.81397 0.26586 102 H 11 S Ryd( 2S) 0.00143 0.79839 103 H 11 px Ryd( 2p) 0.00037 3.11527 104 H 11 py Ryd( 2p) 0.00020 2.75417 105 H 11 pz Ryd( 2p) 0.00019 2.42944 106 B 12 S Cor( 1S) 1.99906 -6.36926 107 B 12 S Val( 2S) 0.67847 0.28699 108 B 12 S Ryd( 3S) 0.00039 1.20937 109 B 12 S Ryd( 4S) 0.00020 3.14333 110 B 12 px Val( 2p) 0.69905 0.36601 111 B 12 px Ryd( 3p) 0.00376 0.66673 112 B 12 py Val( 2p) 0.83944 0.39678 113 B 12 py Ryd( 3p) 0.00308 0.81569 114 B 12 pz Val( 2p) 0.57056 0.23025 115 B 12 pz Ryd( 3p) 0.00183 0.68196 116 B 12 dxy Ryd( 3d) 0.00082 2.22914 117 B 12 dxz Ryd( 3d) 0.00022 1.75808 118 B 12 dyz Ryd( 3d) 0.00026 1.72017 119 B 12 dx2y2 Ryd( 3d) 0.00070 2.32790 120 B 12 dz2 Ryd( 3d) 0.00033 2.07451 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.58803 1.99901 4.57724 0.01178 6.58803 C 2 -0.25033 1.99910 4.23710 0.01413 6.25033 C 3 -0.34002 1.99907 4.32711 0.01384 6.34002 C 4 -0.25032 1.99910 4.23709 0.01413 6.25032 C 5 -0.58804 1.99901 4.57725 0.01178 6.58804 H 6 -0.09649 0.00000 1.09595 0.00054 1.09649 H 7 0.18385 0.00000 0.81397 0.00218 0.81615 H 8 0.17899 0.00000 0.81839 0.00263 0.82101 H 9 0.18574 0.00000 0.81227 0.00199 0.81426 H 10 0.17899 0.00000 0.81839 0.00263 0.82101 H 11 0.18385 0.00000 0.81397 0.00218 0.81615 B 12 0.20181 1.99906 2.78752 0.01160 4.79819 ======================================================================= * Total * -1.00000 11.99436 29.91623 0.08941 42.00000 Natural Population -------------------------------------------------------- Core 11.99436 ( 99.9530% of 12) Valence 29.91623 ( 99.7208% of 30) Natural Minimal Basis 41.91059 ( 99.7871% of 42) Natural Rydberg Basis 0.08941 ( 0.2129% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 3.53)3p( 0.01) C 2 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 3 [core]2S( 0.95)2p( 3.38)3p( 0.01) C 4 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 5 [core]2S( 1.05)2p( 3.53)3p( 0.01) H 6 1S( 1.10) H 7 1S( 0.81) H 8 1S( 0.82) H 9 1S( 0.81) H 10 1S( 0.82) H 11 1S( 0.81) B 12 [core]2S( 0.68)2p( 2.11)3p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 39.10623 2.89377 6 12 0 3 3 3 0.49 2(2) 1.90 39.10623 2.89377 6 12 0 3 3 3 0.49 3(1) 1.80 39.10623 2.89377 6 12 0 3 3 3 0.49 4(2) 1.80 39.10623 2.89377 6 12 0 3 3 3 0.49 5(1) 1.70 40.45454 1.54546 6 14 0 1 1 3 0.40 6(2) 1.70 40.37208 1.62792 6 14 0 1 1 3 0.49 7(3) 1.70 40.45454 1.54546 6 14 0 1 1 3 0.40 8(1) 1.60 40.45454 1.54546 6 14 0 1 1 3 0.40 9(2) 1.60 40.37208 1.62792 6 14 0 1 1 3 0.49 10(3) 1.60 40.45454 1.54546 6 14 0 1 1 3 0.40 11(1) 1.50 40.45454 1.54546 6 14 0 1 1 3 0.40 12(2) 1.50 40.37208 1.62792 6 14 0 1 1 3 0.49 13(3) 1.50 40.45454 1.54546 6 14 0 1 1 3 0.40 14(1) 1.70 40.45454 1.54546 6 14 0 1 1 3 0.40 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99438 ( 99.953% of 12) Valence Lewis 28.46016 ( 94.867% of 30) ================== ============================ Total Lewis 40.45454 ( 96.320% of 42) ----------------------------------------------------- Valence non-Lewis 1.48623 ( 3.539% of 42) Rydberg non-Lewis 0.05922 ( 0.141% of 42) ================== ============================ Total non-Lewis 1.54546 ( 3.680% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98271) BD ( 1) C 1 - C 2 ( 49.23%) 0.7017* C 1 s( 32.50%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0000 0.5698 -0.0200 0.0010 -0.0028 0.0270 0.8201 0.0353 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0173 -0.0123 ( 50.77%) 0.7125* C 2 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 0.0575 0.0311 -0.7869 -0.0164 0.0000 0.0000 -0.0020 0.0000 0.0000 -0.0150 -0.0098 2. (1.76874) BD ( 2) C 1 - C 2 ( 51.88%) 0.7202* 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 0.9998 -0.0054 0.0000 -0.0016 0.0185 0.0000 0.0000 ( 48.12%) 0.6937* C 2 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 0.9996 -0.0213 0.0000 -0.0031 -0.0171 0.0000 0.0000 3. (1.98421) BD ( 1) C 1 - H 7 ( 59.41%) 0.7708* C 1 s( 25.40%)p 2.93( 74.55%)d 0.00( 0.05%) 0.0003 -0.5040 0.0051 0.0025 -0.7905 0.0002 0.3471 0.0088 0.0000 0.0000 0.0111 0.0000 0.0000 -0.0149 0.0119 ( 40.59%) 0.6371* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 0.0191 -0.0100 0.0000 4. (1.96998) BD ( 1) C 1 - B 12 ( 66.70%) 0.8167* C 1 s( 42.00%)p 1.38( 57.99%)d 0.00( 0.01%) 0.0000 -0.6479 -0.0159 -0.0012 0.6118 -0.0293 0.4524 0.0090 0.0000 0.0000 -0.0059 0.0000 0.0000 -0.0041 0.0057 ( 33.30%) 0.5771* B 12 s( 33.40%)p 1.99( 66.53%)d 0.00( 0.08%) 0.0000 -0.5779 0.0059 -0.0048 -0.7056 -0.0393 -0.4070 0.0096 0.0000 0.0000 -0.0230 0.0000 0.0000 -0.0082 0.0133 5. (1.97969) BD ( 1) C 2 - C 3 ( 49.96%) 0.7068* C 2 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) -0.0001 0.5960 -0.0075 0.0006 -0.6872 -0.0034 0.4135 0.0325 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0080 -0.0107 ( 50.04%) 0.7074* C 3 s( 35.87%)p 1.79( 64.10%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.7062 0.0327 -0.3754 0.0141 0.0000 0.0000 -0.0137 0.0000 0.0000 0.0078 -0.0107 6. (1.98568) BD ( 1) C 2 - H 8 ( 59.32%) 0.7702* C 2 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) -0.0003 0.5180 0.0134 -0.0012 0.7230 -0.0089 0.4561 -0.0100 0.0000 0.0000 0.0177 0.0000 0.0000 0.0070 -0.0111 ( 40.68%) 0.6378* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 -0.0187 -0.0116 0.0000 7. (1.97969) BD ( 1) C 3 - C 4 ( 50.04%) 0.7074* C 3 s( 35.87%)p 1.79( 64.10%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 -0.7062 -0.0327 -0.3754 0.0141 0.0000 0.0000 0.0137 0.0000 0.0000 0.0078 -0.0107 ( 49.96%) 0.7068* C 4 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) -0.0001 0.5960 -0.0075 0.0006 0.6873 0.0034 0.4135 0.0325 0.0000 0.0000 0.0146 0.0000 0.0000 0.0080 -0.0107 8. (1.98505) BD ( 1) C 3 - H 9 ( 59.44%) 0.7710* C 3 s( 28.24%)p 2.54( 71.72%)d 0.00( 0.04%) -0.0004 0.5312 0.0116 -0.0020 0.0000 0.0000 0.8468 -0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0178 -0.0110 ( 40.56%) 0.6369* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0011 0.0000 -0.0217 0.0000 9. (1.98271) BD ( 1) C 4 - C 5 ( 50.77%) 0.7125* C 4 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 -0.0575 -0.0311 -0.7869 -0.0164 0.0000 0.0000 0.0020 0.0000 0.0000 -0.0150 -0.0098 ( 49.23%) 0.7017* C 5 s( 32.50%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0000 0.5698 -0.0200 0.0010 0.0028 -0.0270 0.8201 0.0353 0.0000 0.0000 -0.0006 0.0000 0.0000 -0.0173 -0.0123 10. (1.76873) BD ( 2) C 4 - C 5 ( 48.12%) 0.6937* C 4 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 0.9996 -0.0213 0.0000 0.0031 -0.0171 0.0000 0.0000 ( 51.88%) 0.7202* 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 -0.0054 0.0000 0.0016 0.0185 0.0000 0.0000 11. (1.98568) BD ( 1) C 4 - H 10 ( 59.32%) 0.7702* C 4 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) 0.0003 -0.5180 -0.0134 0.0012 0.7230 -0.0089 -0.4562 0.0100 0.0000 0.0000 0.0177 0.0000 0.0000 -0.0070 0.0111 ( 40.68%) 0.6378* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 -0.0187 0.0116 0.0000 12. (1.98421) BD ( 1) C 5 - H 11 ( 59.41%) 0.7708* C 5 s( 25.40%)p 2.93( 74.55%)d 0.00( 0.05%) 0.0003 -0.5040 0.0051 0.0025 0.7906 -0.0002 0.3470 0.0088 0.0000 0.0000 -0.0111 0.0000 0.0000 -0.0149 0.0119 ( 40.59%) 0.6371* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 -0.0191 -0.0100 0.0000 13. (1.96998) BD ( 1) C 5 - B 12 ( 66.70%) 0.8167* C 5 s( 42.00%)p 1.38( 57.99%)d 0.00( 0.01%) 0.0000 0.6479 0.0159 0.0012 0.6117 -0.0293 -0.4525 -0.0090 0.0000 0.0000 -0.0059 0.0000 0.0000 0.0041 -0.0057 ( 33.30%) 0.5771* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 0.5779 -0.0059 0.0048 -0.7056 -0.0393 0.4071 -0.0096 0.0000 0.0000 -0.0230 0.0000 0.0000 0.0082 -0.0133 14. (1.98608) BD ( 1) H 6 - B 12 ( 55.09%) 0.7422* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 0.0000 0.0180 0.0000 ( 44.91%) 0.6702* B 12 s( 33.17%)p 2.01( 66.78%)d 0.00( 0.06%) -0.0005 0.5758 0.0069 -0.0060 0.0000 0.0000 -0.8172 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0213 -0.0105 15. (1.99902) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99910) CR ( 1) C 2 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. (1.99907) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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. (1.99910) CR ( 1) C 4 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. (1.99902) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99907) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.14703) LP ( 1) C 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0282 0.0000 0.0000 -0.0088 0.0000 0.0000 22. (0.57243) LP*( 1) B 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0535 0.0000 0.0000 0.0199 0.0000 0.0000 23. (0.00345) RY*( 1) C 1 s( 0.47%)p99.99( 94.05%)d11.55( 5.48%) 0.0000 -0.0331 0.0603 0.0029 0.0221 0.9659 -0.0123 0.0835 0.0000 0.0000 0.2204 0.0000 0.0000 -0.0769 0.0159 24. (0.00206) RY*( 2) C 1 s( 1.84%)p51.88( 95.26%)d 1.58( 2.90%) 0.0000 0.0086 0.1318 -0.0302 0.0034 0.0503 0.0342 -0.9741 0.0000 0.0000 0.0600 0.0000 0.0000 -0.1594 0.0053 25. (0.00089) RY*( 3) C 1 s( 0.00%)p 1.00( 70.10%)d 0.43( 29.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 0.8373 0.0000 0.1118 0.5353 0.0000 0.0000 26. (0.00017) RY*( 4) C 1 s( 88.54%)p 0.01( 0.65%)d 0.12( 10.81%) 0.0000 0.0008 0.9311 -0.1357 0.0073 -0.0032 0.0233 0.0767 0.0000 0.0000 -0.1679 0.0000 0.0000 0.2645 -0.0999 27. (0.00006) RY*( 5) C 1 s( 0.00%)p 1.00( 15.93%)d 5.28( 84.07%) 28. (0.00006) RY*( 6) C 1 s( 1.03%)p 1.46( 1.50%)d94.69( 97.47%) 29. (0.00001) RY*( 7) C 1 s( 99.75%)p 0.00( 0.04%)d 0.00( 0.20%) 30. (0.00001) RY*( 8) C 1 s( 1.44%)p 0.11( 0.15%)d68.31( 98.41%) 31. (0.00001) RY*( 9) C 1 s( 7.02%)p 1.19( 8.35%)d12.05( 84.63%) 32. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 14.00%)d 6.14( 86.00%) 33. (0.00520) RY*( 1) C 2 s( 0.03%)p99.99( 91.93%)d99.99( 8.05%) 0.0000 0.0120 -0.0070 -0.0079 -0.0191 -0.8879 -0.0212 -0.3607 0.0000 0.0000 0.2689 0.0000 0.0000 0.0810 -0.0401 34. (0.00313) RY*( 2) C 2 s( 0.18%)p99.99( 97.82%)d11.38( 2.01%) 0.0000 0.0009 0.0408 -0.0098 0.0252 -0.3691 -0.0292 0.9167 0.0000 0.0000 0.0512 0.0000 0.0000 -0.1320 0.0024 35. (0.00098) RY*( 3) C 2 s( 0.00%)p 1.00( 2.50%)d39.08( 97.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.1571 0.0000 -0.4825 0.8616 0.0000 0.0000 36. (0.00045) RY*( 4) C 2 s( 0.00%)p 1.00( 87.12%)d 0.15( 12.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0143 0.9333 0.0000 -0.2123 -0.2893 0.0000 0.0000 37. (0.00030) RY*( 5) C 2 s( 86.26%)p 0.01( 1.01%)d 0.15( 12.73%) 0.0000 0.0021 0.9225 0.1071 -0.0215 0.0856 -0.0025 -0.0485 0.0000 0.0000 0.3036 0.0000 0.0000 -0.1839 0.0361 38. (0.00013) RY*( 6) C 2 s( 11.10%)p 0.19( 2.09%)d 7.82( 86.81%) 0.0000 0.0034 0.3304 0.0427 0.0101 -0.1202 -0.0206 0.0766 0.0000 0.0000 -0.5095 0.0000 0.0000 0.7772 0.0668 39. (0.00005) RY*( 7) C 2 s( 64.80%)p 0.00( 0.02%)d 0.54( 35.18%) 40. (0.00001) RY*( 8) C 2 s( 2.31%)p 3.11( 7.17%)d39.25( 90.52%) 41. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 10.42%)d 8.60( 89.58%) 42. (0.00001) RY*(10) C 2 s( 35.36%)p 0.00( 0.07%)d 1.83( 64.57%) 43. (0.00435) RY*( 1) C 3 s( 0.02%)p99.99( 93.02%)d99.99( 6.97%) 0.0000 0.0118 -0.0027 0.0033 0.0000 0.0000 -0.0219 -0.9642 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2618 -0.0336 44. (0.00250) RY*( 2) C 3 s( 0.00%)p 1.00( 97.79%)d 0.02( 2.21%) 0.0000 0.0000 0.0000 0.0000 -0.0429 0.9880 0.0000 0.0000 0.0000 0.0000 0.1487 0.0000 0.0000 0.0000 0.0000 45. (0.00126) RY*( 3) C 3 s( 0.00%)p 1.00( 93.96%)d 0.06( 6.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0252 0.9690 0.0000 0.0000 -0.2458 0.0000 0.0000 46. (0.00052) RY*( 4) C 3 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 47. (0.00036) RY*( 5) C 3 s( 98.75%)p 0.00( 0.10%)d 0.01( 1.15%) 0.0000 0.0014 0.9864 0.1202 0.0000 0.0000 -0.0165 0.0268 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1016 -0.0345 48. (0.00012) RY*( 6) C 3 s( 0.00%)p 1.00( 2.25%)d43.47( 97.75%) 0.0000 0.0000 0.0000 0.0000 0.0261 -0.1477 0.0000 0.0000 0.0000 0.0000 0.9887 0.0000 0.0000 0.0000 0.0000 49. (0.00005) RY*( 7) C 3 s( 58.53%)p 0.00( 0.07%)d 0.71( 41.40%) 50. (0.00001) RY*( 8) C 3 s( 2.94%)p 2.31( 6.78%)d30.69( 90.28%) 51. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 6.05%)d15.53( 93.95%) 52. (0.00001) RY*(10) C 3 s( 39.79%)p 0.00( 0.08%)d 1.51( 60.13%) 53. (0.00520) RY*( 1) C 4 s( 0.03%)p99.99( 91.93%)d99.99( 8.05%) 0.0000 0.0120 -0.0070 -0.0079 0.0191 0.8879 -0.0212 -0.3607 0.0000 0.0000 -0.2689 0.0000 0.0000 0.0809 -0.0401 54. (0.00313) RY*( 2) C 4 s( 0.18%)p99.99( 97.82%)d11.39( 2.01%) 0.0000 0.0009 0.0408 -0.0098 -0.0252 0.3692 -0.0292 0.9167 0.0000 0.0000 -0.0512 0.0000 0.0000 -0.1321 0.0024 55. (0.00098) RY*( 3) C 4 s( 0.00%)p 1.00( 2.49%)d39.08( 97.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.1571 0.0000 0.4825 0.8615 0.0000 0.0000 56. (0.00045) RY*( 4) C 4 s( 0.00%)p 1.00( 87.12%)d 0.15( 12.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0143 0.9333 0.0000 0.2123 -0.2893 0.0000 0.0000 57. (0.00030) RY*( 5) C 4 s( 86.26%)p 0.01( 1.01%)d 0.15( 12.73%) 0.0000 0.0021 0.9225 0.1071 0.0215 -0.0856 -0.0025 -0.0485 0.0000 0.0000 -0.3036 0.0000 0.0000 -0.1839 0.0361 58. (0.00013) RY*( 6) C 4 s( 11.10%)p 0.19( 2.09%)d 7.82( 86.81%) 0.0000 0.0034 0.3304 0.0427 -0.0101 0.1203 -0.0206 0.0766 0.0000 0.0000 0.5094 0.0000 0.0000 0.7773 0.0669 59. (0.00005) RY*( 7) C 4 s( 64.80%)p 0.00( 0.02%)d 0.54( 35.18%) 60. (0.00001) RY*( 8) C 4 s( 2.31%)p 3.11( 7.17%)d39.25( 90.52%) 61. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 10.42%)d 8.60( 89.58%) 62. (0.00001) RY*(10) C 4 s( 35.36%)p 0.00( 0.07%)d 1.83( 64.57%) 63. (0.00345) RY*( 1) C 5 s( 0.47%)p99.99( 94.05%)d11.55( 5.47%) 0.0000 -0.0331 0.0603 0.0029 -0.0221 -0.9659 -0.0123 0.0836 0.0000 0.0000 -0.2204 0.0000 0.0000 -0.0769 0.0159 64. (0.00206) RY*( 2) C 5 s( 1.84%)p51.88( 95.26%)d 1.58( 2.91%) 0.0000 0.0086 0.1318 -0.0302 -0.0034 -0.0504 0.0342 -0.9741 0.0000 0.0000 -0.0600 0.0000 0.0000 -0.1595 0.0053 65. (0.00089) RY*( 3) C 5 s( 0.00%)p 1.00( 70.10%)d 0.43( 29.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 0.8372 0.0000 -0.1117 0.5353 0.0000 0.0000 66. (0.00017) RY*( 4) C 5 s( 88.54%)p 0.01( 0.65%)d 0.12( 10.81%) 0.0000 0.0008 0.9311 -0.1357 -0.0073 0.0032 0.0233 0.0767 0.0000 0.0000 0.1679 0.0000 0.0000 0.2645 -0.1000 67. (0.00006) RY*( 5) C 5 s( 0.00%)p 1.00( 15.93%)d 5.28( 84.07%) 68. (0.00006) RY*( 6) C 5 s( 1.03%)p 1.46( 1.50%)d94.80( 97.47%) 69. (0.00001) RY*( 7) C 5 s( 99.75%)p 0.00( 0.04%)d 0.00( 0.20%) 70. (0.00001) RY*( 8) C 5 s( 1.44%)p 0.11( 0.15%)d68.31( 98.41%) 71. (0.00001) RY*( 9) C 5 s( 7.02%)p 1.19( 8.35%)d12.05( 84.63%) 72. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 14.00%)d 6.14( 86.00%) 73. (0.00012) RY*( 1) H 6 s( 99.90%)p 0.00( 0.10%) -0.0007 0.9995 0.0000 0.0310 0.0000 74. (0.00004) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 75. (0.00001) RY*( 3) H 6 s( 0.13%)p99.99( 99.87%) 76. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 77. (0.00144) RY*( 1) H 7 s( 99.27%)p 0.01( 0.73%) -0.0017 0.9963 -0.0793 -0.0321 0.0000 78. (0.00019) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 79. (0.00016) RY*( 3) H 7 s( 0.45%)p99.99( 99.55%) 0.0006 0.0668 0.4857 0.8716 0.0000 80. (0.00001) RY*( 4) H 7 s( 0.33%)p99.99( 99.67%) 81. (0.00198) RY*( 1) H 8 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 -0.0035 -0.0149 0.0000 82. (0.00017) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 83. (0.00007) RY*( 3) H 8 s( 0.01%)p99.99( 99.99%) 84. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 85. (0.00131) RY*( 1) H 9 s( 99.96%)p 0.00( 0.04%) -0.0015 0.9998 0.0000 -0.0207 0.0000 86. (0.00021) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 87. (0.00008) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 88. (0.00001) RY*( 4) H 9 s( 0.09%)p99.99( 99.91%) 89. (0.00198) RY*( 1) H 10 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 0.0035 -0.0149 0.0000 90. (0.00017) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 91. (0.00007) RY*( 3) H 10 s( 0.01%)p99.99( 99.99%) 92. (0.00001) RY*( 4) H 10 s( 0.06%)p99.99( 99.94%) 93. (0.00144) RY*( 1) H 11 s( 99.27%)p 0.01( 0.73%) -0.0017 0.9963 0.0793 -0.0321 0.0000 94. (0.00019) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 95. (0.00016) RY*( 3) H 11 s( 0.45%)p99.99( 99.55%) 0.0006 0.0668 -0.4856 0.8716 0.0000 96. (0.00001) RY*( 4) H 11 s( 0.33%)p99.99( 99.67%) 97. (0.00330) RY*( 1) B 12 s( 3.33%)p27.22( 90.55%)d 1.84( 6.12%) 0.0000 -0.0078 0.1736 0.0553 0.0000 0.0000 -0.0132 -0.9515 0.0000 0.0000 0.0000 0.0000 0.0000 0.2445 0.0374 98. (0.00207) RY*( 2) B 12 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 -0.0536 0.9968 0.0000 0.0000 0.0000 0.0000 -0.0599 0.0000 0.0000 0.0000 0.0000 99. (0.00025) RY*( 3) B 12 s( 93.39%)p 0.02( 1.65%)d 0.05( 4.96%) 0.0000 0.0027 0.9122 0.3189 0.0000 0.0000 0.0132 0.1277 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2228 0.0044 100. (0.00022) RY*( 4) B 12 s( 0.00%)p 1.00( 85.73%)d 0.17( 14.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0421 0.9250 0.0000 0.0000 0.3777 0.0000 0.0000 101. (0.00022) RY*( 5) 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 102. (0.00013) RY*( 6) B 12 s( 94.11%)p 0.00( 0.02%)d 0.06( 5.87%) 0.0000 0.0025 -0.3177 0.9166 0.0000 0.0000 -0.0113 0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0210 0.2413 103. (0.00008) RY*( 7) B 12 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 104. (0.00002) RY*( 8) B 12 s( 3.30%)p 2.13( 7.01%)d27.22( 89.69%) 105. (0.00000) RY*( 9) B 12 s( 0.00%)p 1.00( 14.31%)d 5.99( 85.69%) 106. (0.00001) RY*(10) B 12 s( 5.92%)p 0.14( 0.83%)d15.75( 93.25%) 107. (0.01821) BD*( 1) C 1 - C 2 ( 50.77%) 0.7125* C 1 s( 32.50%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0000 0.5698 -0.0200 0.0010 -0.0028 0.0270 0.8201 0.0353 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0173 -0.0123 ( 49.23%) -0.7017* C 2 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 0.0575 0.0311 -0.7869 -0.0164 0.0000 0.0000 -0.0020 0.0000 0.0000 -0.0150 -0.0098 108. (0.36757) BD*( 2) C 1 - C 2 ( 48.12%) 0.6937* 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 -0.9998 0.0054 0.0000 0.0016 -0.0185 0.0000 0.0000 ( 51.88%) -0.7202* C 2 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 -0.9996 0.0213 0.0000 0.0031 0.0171 0.0000 0.0000 109. (0.01519) BD*( 1) C 1 - H 7 ( 40.59%) 0.6371* C 1 s( 25.40%)p 2.93( 74.55%)d 0.00( 0.05%) -0.0003 0.5040 -0.0051 -0.0025 0.7905 -0.0002 -0.3471 -0.0088 0.0000 0.0000 -0.0111 0.0000 0.0000 0.0149 -0.0119 ( 59.41%) -0.7708* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 -0.0191 0.0100 0.0000 110. (0.01031) BD*( 1) C 1 - B 12 ( 33.30%) 0.5771* C 1 s( 42.00%)p 1.38( 57.99%)d 0.00( 0.01%) 0.0000 0.6479 0.0159 0.0012 -0.6118 0.0293 -0.4524 -0.0090 0.0000 0.0000 0.0059 0.0000 0.0000 0.0041 -0.0057 ( 66.70%) -0.8167* B 12 s( 33.40%)p 1.99( 66.53%)d 0.00( 0.08%) 0.0000 0.5779 -0.0059 0.0048 0.7056 0.0393 0.4070 -0.0096 0.0000 0.0000 0.0230 0.0000 0.0000 0.0082 -0.0133 111. (0.01838) BD*( 1) C 2 - C 3 ( 50.04%) 0.7074* C 2 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) -0.0001 0.5960 -0.0075 0.0006 -0.6872 -0.0034 0.4135 0.0325 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0080 -0.0107 ( 49.96%) -0.7068* C 3 s( 35.87%)p 1.79( 64.10%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.7062 0.0327 -0.3754 0.0141 0.0000 0.0000 -0.0137 0.0000 0.0000 0.0078 -0.0107 112. (0.01842) BD*( 1) C 2 - H 8 ( 40.68%) 0.6378* C 2 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) 0.0003 -0.5180 -0.0134 0.0012 -0.7230 0.0089 -0.4561 0.0100 0.0000 0.0000 -0.0177 0.0000 0.0000 -0.0070 0.0111 ( 59.32%) -0.7702* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 0.0187 0.0116 0.0000 113. (0.01838) BD*( 1) C 3 - C 4 ( 49.96%) 0.7068* C 3 s( 35.87%)p 1.79( 64.10%)d 0.00( 0.04%) 0.0001 -0.5989 0.0072 -0.0010 0.7062 0.0327 0.3754 -0.0141 0.0000 0.0000 -0.0137 0.0000 0.0000 -0.0078 0.0107 ( 50.04%) -0.7074* C 4 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) 0.0001 -0.5960 0.0075 -0.0006 -0.6873 -0.0034 -0.4135 -0.0325 0.0000 0.0000 -0.0146 0.0000 0.0000 -0.0080 0.0107 114. (0.01273) BD*( 1) C 3 - H 9 ( 40.56%) 0.6369* C 3 s( 28.24%)p 2.54( 71.72%)d 0.00( 0.04%) 0.0004 -0.5312 -0.0116 0.0020 0.0000 0.0000 -0.8468 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0178 0.0110 ( 59.44%) -0.7710* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0011 0.0000 0.0217 0.0000 115. (0.01821) BD*( 1) C 4 - C 5 ( 49.23%) 0.7017* C 4 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) 0.0001 -0.6131 0.0079 -0.0007 0.0575 0.0311 0.7869 0.0164 0.0000 0.0000 -0.0020 0.0000 0.0000 0.0150 0.0098 ( 50.77%) -0.7125* C 5 s( 32.50%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0000 -0.5698 0.0200 -0.0010 -0.0028 0.0270 -0.8201 -0.0353 0.0000 0.0000 0.0006 0.0000 0.0000 0.0173 0.0123 116. (0.36759) BD*( 2) C 4 - C 5 ( 51.88%) 0.7202* C 4 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 0.9996 -0.0213 0.0000 0.0031 -0.0171 0.0000 0.0000 ( 48.12%) -0.6937* 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 -0.0054 0.0000 0.0016 0.0185 0.0000 0.0000 117. (0.01841) BD*( 1) C 4 - H 10 ( 40.68%) 0.6378* C 4 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) -0.0003 0.5180 0.0134 -0.0012 -0.7230 0.0089 0.4562 -0.0100 0.0000 0.0000 -0.0177 0.0000 0.0000 0.0070 -0.0111 ( 59.32%) -0.7702* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 0.0187 -0.0116 0.0000 118. (0.01519) BD*( 1) C 5 - H 11 ( 40.59%) 0.6371* C 5 s( 25.40%)p 2.93( 74.55%)d 0.00( 0.05%) -0.0003 0.5040 -0.0051 -0.0025 -0.7906 0.0002 -0.3470 -0.0088 0.0000 0.0000 0.0111 0.0000 0.0000 0.0149 -0.0119 ( 59.41%) -0.7708* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 0.0191 0.0100 0.0000 119. (0.01031) BD*( 1) C 5 - B 12 ( 33.30%) 0.5771* C 5 s( 42.00%)p 1.38( 57.99%)d 0.00( 0.01%) 0.0000 -0.6479 -0.0159 -0.0012 -0.6117 0.0293 0.4525 0.0090 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0041 0.0057 ( 66.70%) -0.8167* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 -0.5779 0.0059 -0.0048 0.7056 0.0393 -0.4071 0.0096 0.0000 0.0000 0.0230 0.0000 0.0000 -0.0082 0.0133 120. (0.00489) BD*( 1) H 6 - B 12 ( 44.91%) 0.6702* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0001 0.0000 -0.0180 0.0000 ( 55.09%) -0.7422* B 12 s( 33.17%)p 2.01( 66.78%)d 0.00( 0.06%) 0.0005 -0.5758 -0.0069 0.0060 0.0000 0.0000 0.8172 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0213 0.0105 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 92.4 90.0 88.4 4.0 90.0 276.3 3.9 2. BD ( 2) C 1 - C 2 90.0 92.4 0.0 0.0 90.0 0.0 0.0 90.0 4. BD ( 1) C 1 - B 12 90.0 212.4 90.0 218.4 5.9 90.0 28.1 4.4 5. BD ( 1) C 2 - C 3 90.0 150.2 90.0 147.1 3.1 90.0 333.9 3.7 7. BD ( 1) C 3 - C 4 90.0 209.8 90.0 206.1 3.7 90.0 32.8 3.1 9. BD ( 1) C 4 - C 5 90.0 267.6 90.0 263.7 3.9 90.0 91.6 4.0 10. BD ( 2) C 4 - C 5 90.0 267.6 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - B 12 90.0 327.6 90.0 321.6 5.9 90.0 151.9 4.4 21. LP ( 1) C 3 -- -- 0.0 0.0 -- -- -- -- 22. LP*( 1) B 12 -- -- 0.0 0.0 -- -- -- -- 108. BD*( 2) C 1 - C 2 90.0 92.4 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 267.6 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: 0.50 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*( 1) C 3 0.63 1.92 0.031 1. BD ( 1) C 1 - C 2 / 44. RY*( 2) C 3 1.30 1.38 0.038 1. BD ( 1) C 1 - C 2 / 98. RY*( 2) B 12 0.81 1.11 0.027 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 7 0.89 1.12 0.028 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 1 - B 12 3.47 1.21 0.058 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 2 - C 3 3.32 1.25 0.057 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 8 1.32 1.11 0.034 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 9 2.33 1.11 0.045 1. BD ( 1) C 1 - C 2 /120. BD*( 1) H 6 - B 12 1.12 1.16 0.032 2. BD ( 2) C 1 - C 2 / 21. LP ( 1) C 3 37.20 0.13 0.083 2. BD ( 2) C 1 - C 2 / 22. LP*( 1) B 12 24.26 0.25 0.077 2. BD ( 2) C 1 - C 2 / 45. RY*( 3) C 3 1.40 0.91 0.034 2. BD ( 2) C 1 - C 2 /100. RY*( 4) B 12 0.87 0.85 0.026 2. BD ( 2) C 1 - C 2 /108. BD*( 2) C 1 - C 2 0.70 0.28 0.013 3. BD ( 1) C 1 - H 7 / 33. RY*( 1) C 2 1.07 1.71 0.038 3. BD ( 1) C 1 - H 7 / 97. RY*( 1) B 12 0.54 1.20 0.023 3. BD ( 1) C 1 - H 7 /107. BD*( 1) C 1 - C 2 0.51 1.09 0.021 3. BD ( 1) C 1 - H 7 /110. BD*( 1) C 1 - B 12 1.32 1.03 0.033 3. BD ( 1) C 1 - H 7 /111. BD*( 1) C 2 - C 3 4.47 1.07 0.062 3. BD ( 1) C 1 - H 7 /119. BD*( 1) C 5 - B 12 0.94 1.03 0.028 4. BD ( 1) C 1 - B 12 / 33. RY*( 1) C 2 1.20 1.74 0.041 4. BD ( 1) C 1 - B 12 / 34. RY*( 2) C 2 1.20 1.25 0.035 4. BD ( 1) C 1 - B 12 / 64. RY*( 2) C 5 0.83 1.39 0.031 4. BD ( 1) C 1 - B 12 / 77. RY*( 1) H 7 0.86 1.15 0.028 4. BD ( 1) C 1 - B 12 /107. BD*( 1) C 1 - C 2 4.65 1.12 0.065 4. BD ( 1) C 1 - B 12 /109. BD*( 1) C 1 - H 7 1.94 0.98 0.039 4. BD ( 1) C 1 - B 12 /112. BD*( 1) C 2 - H 8 4.26 0.96 0.057 4. BD ( 1) C 1 - B 12 /118. BD*( 1) C 5 - H 11 3.12 0.98 0.049 4. BD ( 1) C 1 - B 12 /119. BD*( 1) C 5 - B 12 0.57 1.06 0.022 5. BD ( 1) C 2 - C 3 / 23. RY*( 1) C 1 1.40 1.94 0.047 5. BD ( 1) C 2 - C 3 / 54. RY*( 2) C 4 1.77 1.40 0.045 5. BD ( 1) C 2 - C 3 /107. BD*( 1) C 1 - C 2 3.21 1.27 0.057 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 7 1.97 1.13 0.042 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 8 0.88 1.11 0.028 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 2.90 1.25 0.054 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 9 1.18 1.12 0.032 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 4 - H 10 2.23 1.11 0.044 6. BD ( 1) C 2 - H 8 / 23. RY*( 1) C 1 0.90 1.78 0.036 6. BD ( 1) C 2 - H 8 / 43. RY*( 1) C 3 1.04 1.77 0.038 6. BD ( 1) C 2 - H 8 /107. BD*( 1) C 1 - C 2 0.60 1.12 0.023 6. BD ( 1) C 2 - H 8 /110. BD*( 1) C 1 - B 12 2.75 1.06 0.048 6. BD ( 1) C 2 - H 8 /113. BD*( 1) C 3 - C 4 3.68 1.09 0.057 7. BD ( 1) C 3 - C 4 / 34. RY*( 2) C 2 1.77 1.40 0.045 7. BD ( 1) C 3 - C 4 / 63. RY*( 1) C 5 1.40 1.94 0.047 7. BD ( 1) C 3 - C 4 /111. BD*( 1) C 2 - C 3 2.90 1.25 0.054 7. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 8 2.23 1.11 0.044 7. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 9 1.18 1.12 0.032 7. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 3.21 1.27 0.057 7. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - H 10 0.88 1.11 0.028 7. BD ( 1) C 3 - C 4 /118. BD*( 1) C 5 - H 11 1.97 1.13 0.042 8. BD ( 1) C 3 - H 9 / 33. RY*( 1) C 2 1.08 1.74 0.039 8. BD ( 1) C 3 - H 9 / 53. RY*( 1) C 4 1.08 1.74 0.039 8. BD ( 1) C 3 - H 9 /107. BD*( 1) C 1 - C 2 3.37 1.12 0.055 8. BD ( 1) C 3 - H 9 /111. BD*( 1) C 2 - C 3 0.65 1.10 0.024 8. BD ( 1) C 3 - H 9 /113. BD*( 1) C 3 - C 4 0.65 1.10 0.024 8. BD ( 1) C 3 - H 9 /115. BD*( 1) C 4 - C 5 3.37 1.12 0.055 9. BD ( 1) C 4 - C 5 / 43. RY*( 1) C 3 0.63 1.92 0.031 9. BD ( 1) C 4 - C 5 / 44. RY*( 2) C 3 1.30 1.38 0.038 9. BD ( 1) C 4 - C 5 / 98. RY*( 2) B 12 0.81 1.11 0.027 9. BD ( 1) C 4 - C 5 /113. BD*( 1) C 3 - C 4 3.32 1.25 0.057 9. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 9 2.33 1.11 0.045 9. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 10 1.32 1.11 0.034 9. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - H 11 0.89 1.12 0.028 9. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - B 12 3.47 1.21 0.058 9. BD ( 1) C 4 - C 5 /120. BD*( 1) H 6 - B 12 1.12 1.16 0.032 10. BD ( 2) C 4 - C 5 / 21. LP ( 1) C 3 37.20 0.13 0.083 10. BD ( 2) C 4 - C 5 / 22. LP*( 1) B 12 24.26 0.25 0.077 10. BD ( 2) C 4 - C 5 / 45. RY*( 3) C 3 1.40 0.91 0.034 10. BD ( 2) C 4 - C 5 /100. RY*( 4) B 12 0.87 0.85 0.026 10. BD ( 2) C 4 - C 5 /116. BD*( 2) C 4 - C 5 0.70 0.28 0.013 11. BD ( 1) C 4 - H 10 / 43. RY*( 1) C 3 1.04 1.77 0.038 11. BD ( 1) C 4 - H 10 / 63. RY*( 1) C 5 0.90 1.78 0.036 11. BD ( 1) C 4 - H 10 /111. BD*( 1) C 2 - C 3 3.68 1.09 0.057 11. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 0.60 1.12 0.023 11. BD ( 1) C 4 - H 10 /119. BD*( 1) C 5 - B 12 2.75 1.06 0.048 12. BD ( 1) C 5 - H 11 / 53. RY*( 1) C 4 1.07 1.71 0.038 12. BD ( 1) C 5 - H 11 / 97. RY*( 1) B 12 0.54 1.20 0.023 12. BD ( 1) C 5 - H 11 /110. BD*( 1) C 1 - B 12 0.94 1.03 0.028 12. BD ( 1) C 5 - H 11 /113. BD*( 1) C 3 - C 4 4.47 1.07 0.062 12. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 0.51 1.09 0.021 12. BD ( 1) C 5 - H 11 /119. BD*( 1) C 5 - B 12 1.32 1.03 0.033 13. BD ( 1) C 5 - B 12 / 24. RY*( 2) C 1 0.83 1.39 0.031 13. BD ( 1) C 5 - B 12 / 53. RY*( 1) C 4 1.20 1.74 0.041 13. BD ( 1) C 5 - B 12 / 54. RY*( 2) C 4 1.20 1.25 0.035 13. BD ( 1) C 5 - B 12 / 93. RY*( 1) H 11 0.86 1.15 0.028 13. BD ( 1) C 5 - B 12 /109. BD*( 1) C 1 - H 7 3.12 0.98 0.049 13. BD ( 1) C 5 - B 12 /110. BD*( 1) C 1 - B 12 0.57 1.06 0.022 13. BD ( 1) C 5 - B 12 /115. BD*( 1) C 4 - C 5 4.65 1.12 0.065 13. BD ( 1) C 5 - B 12 /117. BD*( 1) C 4 - H 10 4.26 0.96 0.057 13. BD ( 1) C 5 - B 12 /118. BD*( 1) C 5 - H 11 1.94 0.98 0.039 14. BD ( 1) H 6 - B 12 / 23. RY*( 1) C 1 0.81 1.64 0.033 14. BD ( 1) H 6 - B 12 / 63. RY*( 1) C 5 0.81 1.64 0.033 14. BD ( 1) H 6 - B 12 /107. BD*( 1) C 1 - C 2 2.86 0.97 0.047 14. BD ( 1) H 6 - B 12 /115. BD*( 1) C 4 - C 5 2.86 0.97 0.047 15. CR ( 1) C 1 / 34. RY*( 2) C 2 2.01 10.72 0.131 15. CR ( 1) C 1 / 97. RY*( 1) B 12 0.50 10.70 0.066 15. CR ( 1) C 1 / 98. RY*( 2) B 12 1.65 10.44 0.117 15. CR ( 1) C 1 /110. BD*( 1) C 1 - B 12 0.97 10.54 0.091 15. CR ( 1) C 1 /111. BD*( 1) C 2 - C 3 0.90 10.57 0.088 15. CR ( 1) C 1 /112. BD*( 1) C 2 - H 8 0.87 10.43 0.085 16. CR ( 1) C 2 / 24. RY*( 2) C 1 2.08 10.91 0.134 16. CR ( 1) C 2 / 44. RY*( 2) C 3 1.54 10.75 0.115 16. CR ( 1) C 2 /109. BD*( 1) C 1 - H 7 0.56 10.49 0.068 16. CR ( 1) C 2 /110. BD*( 1) C 1 - B 12 1.09 10.58 0.096 16. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.75 10.62 0.080 16. CR ( 1) C 2 /114. BD*( 1) C 3 - H 9 0.75 10.48 0.080 17. CR ( 1) C 3 / 33. RY*( 1) C 2 0.50 11.25 0.067 17. CR ( 1) C 3 / 34. RY*( 2) C 2 1.38 10.76 0.109 17. CR ( 1) C 3 / 37. RY*( 5) C 2 0.62 11.24 0.075 17. CR ( 1) C 3 / 53. RY*( 1) C 4 0.50 11.25 0.067 17. CR ( 1) C 3 / 54. RY*( 2) C 4 1.38 10.76 0.109 17. CR ( 1) C 3 / 57. RY*( 5) C 4 0.62 11.24 0.075 17. CR ( 1) C 3 /107. BD*( 1) C 1 - C 2 0.84 10.63 0.085 17. CR ( 1) C 3 /112. BD*( 1) C 2 - H 8 0.66 10.47 0.074 17. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.84 10.63 0.085 17. CR ( 1) C 3 /117. BD*( 1) C 4 - H 10 0.66 10.47 0.074 18. CR ( 1) C 4 / 44. RY*( 2) C 3 1.54 10.75 0.115 18. CR ( 1) C 4 / 64. RY*( 2) C 5 2.08 10.91 0.134 18. CR ( 1) C 4 /111. BD*( 1) C 2 - C 3 0.75 10.62 0.080 18. CR ( 1) C 4 /114. BD*( 1) C 3 - H 9 0.75 10.48 0.080 18. CR ( 1) C 4 /118. BD*( 1) C 5 - H 11 0.56 10.49 0.068 18. CR ( 1) C 4 /119. BD*( 1) C 5 - B 12 1.09 10.58 0.096 19. CR ( 1) C 5 / 54. RY*( 2) C 4 2.01 10.72 0.131 19. CR ( 1) C 5 / 97. RY*( 1) B 12 0.50 10.70 0.066 19. CR ( 1) C 5 / 98. RY*( 2) B 12 1.65 10.44 0.117 19. CR ( 1) C 5 /113. BD*( 1) C 3 - C 4 0.90 10.57 0.088 19. CR ( 1) C 5 /117. BD*( 1) C 4 - H 10 0.87 10.43 0.085 19. CR ( 1) C 5 /119. BD*( 1) C 5 - B 12 0.97 10.54 0.091 20. CR ( 1) B 12 / 23. RY*( 1) C 1 0.56 7.84 0.059 20. CR ( 1) B 12 / 63. RY*( 1) C 5 0.56 7.84 0.059 20. CR ( 1) B 12 /107. BD*( 1) C 1 - C 2 0.95 7.17 0.074 20. CR ( 1) B 12 /109. BD*( 1) C 1 - H 7 1.26 7.03 0.084 20. CR ( 1) B 12 /115. BD*( 1) C 4 - C 5 0.95 7.17 0.074 20. CR ( 1) B 12 /118. BD*( 1) C 5 - H 11 1.27 7.03 0.084 21. LP ( 1) C 3 / 35. RY*( 3) C 2 1.02 2.03 0.054 21. LP ( 1) C 3 / 36. RY*( 4) C 2 1.33 0.86 0.040 21. LP ( 1) C 3 / 45. RY*( 3) C 3 2.85 0.78 0.056 21. LP ( 1) C 3 / 55. RY*( 3) C 4 1.02 2.03 0.054 21. LP ( 1) C 3 / 56. RY*( 4) C 4 1.33 0.86 0.040 21. LP ( 1) C 3 /108. BD*( 2) C 1 - C 2 71.55 0.15 0.107 21. LP ( 1) C 3 /116. BD*( 2) C 4 - C 5 71.55 0.15 0.107 22. LP*( 1) B 12 / 27. RY*( 5) C 1 0.76 1.71 0.060 22. LP*( 1) B 12 / 67. RY*( 5) C 5 0.76 1.71 0.060 22. LP*( 1) B 12 /100. RY*( 4) B 12 3.37 0.60 0.075 22. LP*( 1) B 12 /108. BD*( 2) C 1 - C 2 174.18 0.02 0.086 22. LP*( 1) B 12 /116. BD*( 2) C 4 - C 5 174.20 0.02 0.086 108. BD*( 2) C 1 - C 2 / 25. RY*( 3) C 1 2.01 0.99 0.093 108. BD*( 2) C 1 - C 2 / 36. RY*( 4) C 2 2.42 0.71 0.086 116. BD*( 2) C 4 - C 5 / 56. RY*( 4) C 4 2.42 0.71 0.086 116. BD*( 2) C 4 - C 5 / 65. RY*( 3) C 5 2.01 0.99 0.093 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6B) 1. BD ( 1) C 1 - C 2 1.98271 -0.46502 110(g),111(g),114(v),112(g) 44(v),120(v),109(g),98(v) 43(v) 2. BD ( 2) C 1 - C 2 1.76874 -0.02907 21(v),22(v),45(v),100(v) 108(g) 3. BD ( 1) C 1 - H 7 1.98421 -0.28859 111(v),110(g),33(v),119(v) 97(v),107(g) 4. BD ( 1) C 1 - B 12 1.96998 -0.31756 107(g),112(v),118(v),109(g) 34(v),33(v),77(v),64(v) 119(g) 5. BD ( 1) C 2 - C 3 1.97969 -0.46986 107(g),113(g),117(v),109(v) 54(v),23(v),114(g),112(g) 6. BD ( 1) C 2 - H 8 1.98568 -0.31398 113(v),110(v),43(v),23(v) 107(g) 7. BD ( 1) C 3 - C 4 1.97969 -0.46986 115(g),111(g),112(v),118(v) 34(v),63(v),114(g),117(g) 8. BD ( 1) C 3 - H 9 1.98505 -0.31756 115(v),107(v),33(v),53(v) 111(g),113(g) 9. BD ( 1) C 4 - C 5 1.98271 -0.46501 119(g),113(g),114(v),117(g) 44(v),120(v),118(g),98(v) 43(v) 10. BD ( 2) C 4 - C 5 1.76873 -0.02907 21(v),22(v),45(v),100(v) 116(g) 11. BD ( 1) C 4 - H 10 1.98568 -0.31398 111(v),119(v),43(v),63(v) 115(g) 12. BD ( 1) C 5 - H 11 1.98421 -0.28859 113(v),119(g),53(v),110(v) 97(v),115(g) 13. BD ( 1) C 5 - B 12 1.96998 -0.31757 115(g),117(v),109(v),118(g) 54(v),53(v),93(v),24(v) 110(g) 14. BD ( 1) H 6 - B 12 1.98608 -0.17256 107(v),115(v),23(v),63(v) 15. CR ( 1) C 1 1.99902 -9.79408 34(v),98(v),110(g),111(v) 112(v),97(v) 16. CR ( 1) C 2 1.99910 -9.83477 24(v),44(v),110(v),114(v) 113(v),109(v) 17. CR ( 1) C 3 1.99907 -9.82821 34(v),54(v),107(v),115(v) 112(v),117(v),37(v),57(v) 33(v),53(v) 18. CR ( 1) C 4 1.99910 -9.83477 64(v),44(v),119(v),114(v) 111(v),118(v) 19. CR ( 1) C 5 1.99902 -9.79408 54(v),98(v),119(g),113(v) 117(v),97(v) 20. CR ( 1) B 12 1.99907 -6.36951 118(v),109(v),107(v),115(v) 23(v),63(v) 21. LP ( 1) C 3 1.14703 0.09689 116(v),108(v),45(g),36(v) 56(v),35(v),55(v) 22. LP*( 1) B 12 0.57243 0.22263 116(v),108(v),100(g),27(v) 67(v) 23. RY*( 1) C 1 0.00345 1.46837 24. RY*( 2) C 1 0.00206 1.07533 25. RY*( 3) C 1 0.00089 1.23464 26. RY*( 4) C 1 0.00017 1.62222 27. RY*( 5) C 1 0.00006 1.93687 28. RY*( 6) C 1 0.00006 2.61662 29. RY*( 7) C 1 0.00001 4.46466 30. RY*( 8) C 1 0.00001 2.47170 31. RY*( 9) C 1 0.00001 2.49236 32. RY*( 10) C 1 0.00000 1.98556 33. RY*( 1) C 2 0.00520 1.41847 34. RY*( 2) C 2 0.00313 0.93066 35. RY*( 3) C 2 0.00098 2.12626 36. RY*( 4) C 2 0.00045 0.96158 37. RY*( 5) C 2 0.00030 1.40703 38. RY*( 6) C 2 0.00013 2.44272 39. RY*( 7) C 2 0.00005 3.88123 40. RY*( 8) C 2 0.00001 2.59412 41. RY*( 9) C 2 0.00000 1.99294 42. RY*( 10) C 2 0.00001 3.06285 43. RY*( 1) C 3 0.00435 1.45212 44. RY*( 2) C 3 0.00250 0.91390 45. RY*( 3) C 3 0.00126 0.88077 46. RY*( 4) C 3 0.00052 2.15627 47. RY*( 5) C 3 0.00036 1.23344 48. RY*( 6) C 3 0.00012 2.60830 49. RY*( 7) C 3 0.00005 3.76096 50. RY*( 8) C 3 0.00001 2.64386 51. RY*( 9) C 3 0.00000 2.05249 52. RY*( 10) C 3 0.00001 3.18220 53. RY*( 1) C 4 0.00520 1.41846 54. RY*( 2) C 4 0.00313 0.93067 55. RY*( 3) C 4 0.00098 2.12626 56. RY*( 4) C 4 0.00045 0.96158 57. RY*( 5) C 4 0.00030 1.40703 58. RY*( 6) C 4 0.00013 2.44271 59. RY*( 7) C 4 0.00005 3.88125 60. RY*( 8) C 4 0.00001 2.59413 61. RY*( 9) C 4 0.00000 1.99294 62. RY*( 10) C 4 0.00001 3.06285 63. RY*( 1) C 5 0.00345 1.46837 64. RY*( 2) C 5 0.00206 1.07534 65. RY*( 3) C 5 0.00089 1.23464 66. RY*( 4) C 5 0.00017 1.62221 67. RY*( 5) C 5 0.00006 1.93687 68. RY*( 6) C 5 0.00006 2.61664 69. RY*( 7) C 5 0.00001 4.46467 70. RY*( 8) C 5 0.00001 2.47171 71. RY*( 9) C 5 0.00001 2.49235 72. RY*( 10) C 5 0.00000 1.98556 73. RY*( 1) H 6 0.00012 0.94482 74. RY*( 2) H 6 0.00004 2.43479 75. RY*( 3) H 6 0.00001 3.11694 76. RY*( 4) H 6 0.00001 2.60787 77. RY*( 1) H 7 0.00144 0.83142 78. RY*( 2) H 7 0.00019 2.42944 79. RY*( 3) H 7 0.00016 2.65087 80. RY*( 4) H 7 0.00001 3.18063 81. RY*( 1) H 8 0.00198 0.76309 82. RY*( 2) H 8 0.00017 2.41159 83. RY*( 3) H 8 0.00007 2.71220 84. RY*( 4) H 8 0.00001 3.18090 85. RY*( 1) H 9 0.00131 0.75701 86. RY*( 2) H 9 0.00021 2.41611 87. RY*( 3) H 9 0.00008 2.71356 88. RY*( 4) H 9 0.00001 3.18651 89. RY*( 1) H 10 0.00198 0.76309 90. RY*( 2) H 10 0.00017 2.41159 91. RY*( 3) H 10 0.00007 2.71220 92. RY*( 4) H 10 0.00001 3.18090 93. RY*( 1) H 11 0.00144 0.83141 94. RY*( 2) H 11 0.00019 2.42944 95. RY*( 3) H 11 0.00016 2.65087 96. RY*( 4) H 11 0.00001 3.18063 97. RY*( 1) B 12 0.00330 0.90918 98. RY*( 2) B 12 0.00207 0.64585 99. RY*( 3) B 12 0.00025 0.87116 100. RY*( 4) B 12 0.00022 0.81832 101. RY*( 5) B 12 0.00022 1.75808 102. RY*( 6) B 12 0.00013 3.59420 103. RY*( 7) B 12 0.00008 2.22549 104. RY*( 8) B 12 0.00002 2.14080 105. RY*( 9) B 12 0.00000 1.59143 106. RY*( 10) B 12 0.00001 2.04839 107. BD*( 1) C 1 - C 2 0.01821 0.80133 108. BD*( 2) C 1 - C 2 0.36757 0.24762 116(r),22(v),21(v),36(g) 25(g) 109. BD*( 1) C 1 - H 7 0.01519 0.65958 110. BD*( 1) C 1 - B 12 0.01031 0.74527 111. BD*( 1) C 2 - C 3 0.01838 0.78082 112. BD*( 1) C 2 - H 8 0.01842 0.64038 113. BD*( 1) C 3 - C 4 0.01838 0.78083 114. BD*( 1) C 3 - H 9 0.01273 0.64576 115. BD*( 1) C 4 - C 5 0.01821 0.80132 116. BD*( 2) C 4 - C 5 0.36759 0.24762 108(r),22(v),21(v),56(g) 65(g) 117. BD*( 1) C 4 - H 10 0.01841 0.64039 118. BD*( 1) C 5 - H 11 0.01519 0.65958 119. BD*( 1) C 5 - B 12 0.01031 0.74528 120. BD*( 1) H 6 - B 12 0.00489 0.69177 ------------------------------- Total Lewis 40.45454 ( 96.3203%) Valence non-Lewis 1.48623 ( 3.5387%) Rydberg non-Lewis 0.05922 ( 0.1410%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 -1.00000 1\1\GINC-CX1-15-36-1\SP\RB3LYP\6-31G(d,p)\C5H6B1(1-)\SCAN-USER-1\19-No v-2012\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\borataz ene mo\\-1,1\C,0,1.27767712,-0.72061279,-0.00000148\C,0,1.21944799,0.6 7700476,-0.00000016\C,0,0.00003328,1.37520326,0.00000174\C,0,-1.219408 87,0.67706685,-0.0000032\C,0,-1.27771299,-0.72055469,0.00000084\H,0,-0 .00005789,-2.7513893,0.00000118\H,0,2.28256418,-1.16016786,0.00000046\ H,0,2.14199729,1.27038178,0.00000081\H,0,0.00006336,2.46669504,0.00000 471\H,0,-2.14193284,1.270483,-0.00000146\H,0,-2.28262993,-1.1600416,0. 00000453\B,0,-0.00004466,-1.53292107,0.00000068\\Version=EM64L-G09RevC .01\State=1-A\HF=-219.0205306\RMSD=8.143e-09\Dipole=0.0000322,1.119461 1,0.0000017\Quadrupole=1.0468306,-3.4923658,2.4455352,-0.0001376,-0.00 00004,0.000002\PG=C01 [X(C5H6B1)]\\@ THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 40.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 14:09:51 2012.