Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4160. 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. 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 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 09-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mh4412\Desktop\inorganic comp\part 2\boratabenzene\MH_ boratabenzene_NBO.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 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=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; 99/5=1,9=1/99; ----------------- boratabenzene NBO ----------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 1.21988 -0.6769 -0.00001 C 0.00013 -1.37462 0.00002 C -1.21973 -0.67715 -0.00002 C -1.27818 0.72059 0. C 1.27804 0.72082 -0.00001 H 2.14167 -1.27128 -0.00001 H 0.00025 -2.46625 0.00006 H -2.14143 -1.27166 -0.00001 H -2.28316 1.1598 0.00001 H 2.28291 1.16029 -0.00002 B -0.00017 1.53218 0.00001 H -0.00024 2.75179 0.00004 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219884 -0.676904 -0.000010 2 6 0 0.000125 -1.374623 0.000020 3 6 0 -1.219734 -0.677145 -0.000023 4 6 0 -1.278177 0.720593 -0.000003 5 6 0 1.278043 0.720816 -0.000005 6 1 0 2.141666 -1.271279 -0.000014 7 1 0 0.000251 -2.466251 0.000058 8 1 0 -2.141426 -1.271659 -0.000006 9 1 0 -2.283157 1.159801 0.000007 10 1 0 2.282907 1.160289 -0.000019 11 5 0 -0.000169 1.532178 0.000010 12 1 0 -0.000243 2.751791 0.000044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405213 0.000000 3 C 2.439618 1.405180 0.000000 4 C 2.862395 2.454381 1.398959 0.000000 5 C 1.398929 2.454371 2.862374 2.556220 0.000000 6 H 1.096797 2.144033 3.413503 3.957636 2.171241 7 H 2.165472 1.091628 2.165471 3.433708 3.433679 8 H 3.413523 2.144025 1.096797 2.171236 3.957616 9 H 3.955348 3.411258 2.122555 1.096763 3.588155 10 H 2.122568 3.411286 3.955333 3.588127 1.096763 11 B 2.523603 2.906801 2.523578 1.513927 1.513980 12 H 3.639321 4.126414 3.639335 2.399767 2.399766 6 7 8 9 10 6 H 0.000000 7 H 2.452268 0.000000 8 H 4.283092 2.452311 0.000000 9 H 5.048684 4.285114 2.435587 0.000000 10 H 2.435667 4.285127 5.048672 4.566064 0.000000 11 B 3.528006 3.998429 3.527957 2.313158 2.313166 12 H 4.557726 5.218042 4.557720 2.783187 2.783101 11 12 11 B 0.000000 12 H 1.219613 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 1.219883 -0.676906 -0.000010 2 6 0 0.000123 -1.374623 0.000020 3 6 0 -1.219735 -0.677143 -0.000023 4 6 0 -1.278176 0.720595 -0.000003 5 6 0 1.278044 0.720814 -0.000005 6 1 0 2.141664 -1.271283 -0.000014 7 1 0 0.000247 -2.466251 0.000058 8 1 0 -2.141428 -1.271655 -0.000006 9 1 0 -2.283155 1.159805 0.000007 10 1 0 2.282909 1.160285 -0.000019 11 5 0 -0.000166 1.532178 0.000010 12 1 0 -0.000238 2.751791 0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5117705 5.3385349 2.7118849 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 21 beta electrons nuclear repulsion energy 188.3652430206 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= 1.04D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Keep R1 ints in memory in canonical form, NReq=27367172. 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(RB3LYP) = -219.020521780 A.U. after 13 cycles NFock= 13 Conv=0.42D-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 -- -9.98373 -9.98371 -9.97444 -9.94516 -9.94515 Alpha occ. eigenvalues -- -6.47362 -0.60437 -0.51959 -0.46082 -0.36660 Alpha occ. eigenvalues -- -0.32169 -0.28944 -0.20938 -0.20383 -0.18993 Alpha occ. eigenvalues -- -0.16875 -0.13210 -0.09152 -0.08396 -0.03497 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21463 0.23251 0.26831 0.31516 0.33506 Alpha virt. eigenvalues -- 0.35287 0.35786 0.37024 0.40997 0.45224 Alpha virt. eigenvalues -- 0.48951 0.50931 0.51666 0.61199 0.61766 Alpha virt. eigenvalues -- 0.67921 0.69132 0.73807 0.76096 0.78805 Alpha virt. eigenvalues -- 0.80225 0.80423 0.81751 0.82594 0.83737 Alpha virt. eigenvalues -- 0.85614 0.86857 0.93695 0.98944 1.00631 Alpha virt. eigenvalues -- 1.01161 1.03243 1.03461 1.05579 1.11345 Alpha virt. eigenvalues -- 1.13411 1.16351 1.18781 1.26625 1.28268 Alpha virt. eigenvalues -- 1.30642 1.39433 1.39739 1.40918 1.48859 Alpha virt. eigenvalues -- 1.55981 1.58309 1.61756 1.62212 1.63734 Alpha virt. eigenvalues -- 1.75574 1.84665 1.86779 2.00347 2.06998 Alpha virt. eigenvalues -- 2.07250 2.08965 2.11645 2.11770 2.15270 Alpha virt. eigenvalues -- 2.18632 2.20394 2.28155 2.36366 2.45622 Alpha virt. eigenvalues -- 2.48134 2.50317 2.52051 2.52954 2.53666 Alpha virt. eigenvalues -- 2.58793 2.59217 2.60337 2.66657 2.66829 Alpha virt. eigenvalues -- 2.67684 2.73881 2.74793 2.77924 2.81016 Alpha virt. eigenvalues -- 2.88024 2.91968 2.93061 3.13318 3.19458 Alpha virt. eigenvalues -- 3.24153 3.31581 3.41453 3.42270 3.50916 Alpha virt. eigenvalues -- 3.61979 3.66294 3.86850 4.07514 4.38391 Alpha virt. eigenvalues -- 4.41723 4.61077 4.68175 4.95126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860420 0.528613 -0.039812 -0.031083 0.574303 0.322488 2 C 0.528613 4.989883 0.528638 -0.037435 -0.037434 -0.070232 3 C -0.039812 0.528638 4.860426 0.574277 -0.031086 0.007306 4 C -0.031083 -0.037435 0.574277 4.812626 -0.011682 0.000213 5 C 0.574303 -0.037434 -0.031086 -0.011682 4.812666 -0.052686 6 H 0.322488 -0.070232 0.007306 0.000213 -0.052686 0.836314 7 H -0.054914 0.339929 -0.054916 0.006205 0.006206 -0.009984 8 H 0.007306 -0.070233 0.322489 -0.052684 0.000213 -0.000271 9 H 0.000828 0.008774 -0.043601 0.310768 0.003106 0.000018 10 H -0.043603 0.008774 0.000828 0.003105 0.310769 -0.016060 11 B -0.017384 -0.078153 -0.017387 0.559738 0.559699 0.009115 12 H 0.001134 0.001585 0.001134 -0.026289 -0.026293 -0.000189 7 8 9 10 11 12 1 C -0.054914 0.007306 0.000828 -0.043603 -0.017384 0.001134 2 C 0.339929 -0.070233 0.008774 0.008774 -0.078153 0.001585 3 C -0.054916 0.322489 -0.043601 0.000828 -0.017387 0.001134 4 C 0.006205 -0.052684 0.310768 0.003105 0.559738 -0.026289 5 C 0.006206 0.000213 0.003106 0.310769 0.559699 -0.026293 6 H -0.009984 -0.000271 0.000018 -0.016060 0.009115 -0.000189 7 H 0.803907 -0.009985 -0.000283 -0.000283 0.000678 0.000012 8 H -0.009985 0.836311 -0.016061 0.000018 0.009115 -0.000189 9 H -0.000283 -0.016061 0.840477 -0.000154 -0.060557 -0.002388 10 H -0.000283 0.000018 -0.000154 0.840467 -0.060551 -0.002388 11 B 0.000678 0.009115 -0.060557 -0.060551 3.844433 0.320738 12 H 0.000012 -0.000189 -0.002388 -0.002388 0.320738 0.958321 Mulliken charges: 1 1 C -0.108294 2 C -0.112708 3 C -0.108297 4 C -0.107760 5 C -0.107780 6 H -0.026032 7 H -0.026572 8 H -0.026030 9 H -0.040927 10 H -0.040923 11 B -0.069485 12 H -0.225190 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134326 2 C -0.139280 3 C -0.134327 4 C -0.148688 5 C -0.148704 11 B -0.294675 Electronic spatial extent (au): = 498.9330 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -2.8495 Z= 0.0000 Tot= 2.8495 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8503 YY= -49.9740 ZZ= -41.9741 XY= 0.0007 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4158 YY= -4.7079 ZZ= 3.2920 XY= 0.0007 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0012 YYY= -28.4356 ZZZ= 0.0000 XYY= 0.0023 XXY= -4.6427 XXZ= 0.0000 XZZ= 0.0003 YZZ= -2.6242 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.8031 YYYY= -431.2555 ZZZZ= -47.1667 XXXY= 0.0023 XXXZ= -0.0002 YYYX= 0.0062 YYYZ= -0.0012 ZZZX= -0.0001 ZZZY= -0.0001 XXYY= -124.8715 XXZZ= -70.9581 YYZZ= -73.2462 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0006 N-N= 1.883652430206D+02 E-N=-8.921603262700D+02 KE= 2.169325320390D+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: boratabenzene NBO Storage needed: 43764 in NPA, 58119 in NBO ( 268434640 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99910 -9.83439 2 C 1 S Val( 2S) 0.94983 0.04274 3 C 1 S Ryd( 3S) 0.00058 1.38072 4 C 1 S Ryd( 4S) 0.00004 4.23442 5 C 1 px Val( 2p) 1.12952 0.16050 6 C 1 px Ryd( 3p) 0.00524 1.14753 7 C 1 py Val( 2p) 1.11634 0.16482 8 C 1 py Ryd( 3p) 0.00454 1.01618 9 C 1 pz Val( 2p) 1.04141 0.10333 10 C 1 pz Ryd( 3p) 0.00090 0.81628 11 C 1 dxy Ryd( 3d) 0.00097 2.77018 12 C 1 dxz Ryd( 3d) 0.00029 2.11513 13 C 1 dyz Ryd( 3d) 0.00065 2.14746 14 C 1 dx2y2 Ryd( 3d) 0.00054 2.66427 15 C 1 dz2 Ryd( 3d) 0.00036 2.54250 16 C 2 S Cor( 1S) 1.99907 -9.82779 17 C 2 S Val( 2S) 0.94722 0.04227 18 C 2 S Ryd( 3S) 0.00059 1.30836 19 C 2 S Ryd( 4S) 0.00004 4.34155 20 C 2 px Val( 2p) 1.07121 0.16909 21 C 2 px Ryd( 3p) 0.00441 0.88771 22 C 2 py Val( 2p) 1.16262 0.15609 23 C 2 py Ryd( 3p) 0.00431 1.31013 24 C 2 pz Val( 2p) 1.14597 0.09998 25 C 2 pz Ryd( 3p) 0.00209 0.81850 26 C 2 dxy Ryd( 3d) 0.00057 2.64898 27 C 2 dxz Ryd( 3d) 0.00052 2.15635 28 C 2 dyz Ryd( 3d) 0.00016 2.11151 29 C 2 dx2y2 Ryd( 3d) 0.00077 2.78234 30 C 2 dz2 Ryd( 3d) 0.00037 2.53533 31 C 3 S Cor( 1S) 1.99910 -9.83439 32 C 3 S Val( 2S) 0.94982 0.04275 33 C 3 S Ryd( 3S) 0.00058 1.38070 34 C 3 S Ryd( 4S) 0.00004 4.23444 35 C 3 px Val( 2p) 1.12952 0.16050 36 C 3 px Ryd( 3p) 0.00524 1.14748 37 C 3 py Val( 2p) 1.11634 0.16482 38 C 3 py Ryd( 3p) 0.00454 1.01624 39 C 3 pz Val( 2p) 1.04141 0.10334 40 C 3 pz Ryd( 3p) 0.00090 0.81628 41 C 3 dxy Ryd( 3d) 0.00097 2.77022 42 C 3 dxz Ryd( 3d) 0.00029 2.11515 43 C 3 dyz Ryd( 3d) 0.00065 2.14744 44 C 3 dx2y2 Ryd( 3d) 0.00054 2.66424 45 C 3 dz2 Ryd( 3d) 0.00036 2.54250 46 C 4 S Cor( 1S) 1.99901 -9.79385 47 C 4 S Val( 2S) 1.04974 0.00462 48 C 4 S Ryd( 3S) 0.00099 1.34733 49 C 4 S Ryd( 4S) 0.00002 4.55838 50 C 4 px Val( 2p) 1.28849 0.13828 51 C 4 px Ryd( 3p) 0.00476 1.33848 52 C 4 py Val( 2p) 1.14501 0.16498 53 C 4 py Ryd( 3p) 0.00335 1.00737 54 C 4 pz Val( 2p) 1.09419 0.11690 55 C 4 pz Ryd( 3p) 0.00078 0.85678 56 C 4 dxy Ryd( 3d) 0.00038 2.68964 57 C 4 dxz Ryd( 3d) 0.00006 2.13396 58 C 4 dyz Ryd( 3d) 0.00039 2.16624 59 C 4 dx2y2 Ryd( 3d) 0.00070 2.75213 60 C 4 dz2 Ryd( 3d) 0.00035 2.53028 61 C 5 S Cor( 1S) 1.99901 -9.79386 62 C 5 S Val( 2S) 1.04974 0.00462 63 C 5 S Ryd( 3S) 0.00099 1.34730 64 C 5 S Ryd( 4S) 0.00002 4.55836 65 C 5 px Val( 2p) 1.28851 0.13828 66 C 5 px Ryd( 3p) 0.00476 1.33841 67 C 5 py Val( 2p) 1.14499 0.16499 68 C 5 py Ryd( 3p) 0.00335 1.00741 69 C 5 pz Val( 2p) 1.09416 0.11690 70 C 5 pz Ryd( 3p) 0.00078 0.85677 71 C 5 dxy Ryd( 3d) 0.00038 2.68973 72 C 5 dxz Ryd( 3d) 0.00006 2.13394 73 C 5 dyz Ryd( 3d) 0.00039 2.16625 74 C 5 dx2y2 Ryd( 3d) 0.00070 2.75202 75 C 5 dz2 Ryd( 3d) 0.00035 2.53026 76 H 6 S Val( 1S) 0.81835 0.24461 77 H 6 S Ryd( 2S) 0.00197 0.76080 78 H 6 px Ryd( 2p) 0.00033 3.04771 79 H 6 py Ryd( 2p) 0.00017 2.85373 80 H 6 pz Ryd( 2p) 0.00017 2.41159 81 H 7 S Val( 1S) 0.81235 0.24690 82 H 7 S Ryd( 2S) 0.00131 0.75063 83 H 7 px Ryd( 2p) 0.00008 2.71360 84 H 7 py Ryd( 2p) 0.00040 3.19825 85 H 7 pz Ryd( 2p) 0.00021 2.41604 86 H 8 S Val( 1S) 0.81835 0.24462 87 H 8 S Ryd( 2S) 0.00197 0.76081 88 H 8 px Ryd( 2p) 0.00033 3.04764 89 H 8 py Ryd( 2p) 0.00017 2.85380 90 H 8 pz Ryd( 2p) 0.00017 2.41159 91 H 9 S Val( 1S) 0.81389 0.26588 92 H 9 S Ryd( 2S) 0.00142 0.79826 93 H 9 px Ryd( 2p) 0.00037 3.11538 94 H 9 py Ryd( 2p) 0.00020 2.75397 95 H 9 pz Ryd( 2p) 0.00019 2.42942 96 H 10 S Val( 1S) 0.81389 0.26588 97 H 10 S Ryd( 2S) 0.00142 0.79826 98 H 10 px Ryd( 2p) 0.00037 3.11527 99 H 10 py Ryd( 2p) 0.00020 2.75408 100 H 10 pz Ryd( 2p) 0.00019 2.42942 101 B 11 S Cor( 1S) 1.99906 -6.36940 102 B 11 S Val( 2S) 0.67842 0.28679 103 B 11 S Ryd( 3S) 0.00040 1.21443 104 B 11 S Ryd( 4S) 0.00020 3.13860 105 B 11 px Val( 2p) 0.69901 0.36616 106 B 11 px Ryd( 3p) 0.00377 0.66687 107 B 11 py Val( 2p) 0.83917 0.39627 108 B 11 py Ryd( 3p) 0.00309 0.81627 109 B 11 pz Val( 2p) 0.57068 0.23023 110 B 11 pz Ryd( 3p) 0.00182 0.68201 111 B 11 dxy Ryd( 3d) 0.00082 2.22859 112 B 11 dxz Ryd( 3d) 0.00022 1.75823 113 B 11 dyz Ryd( 3d) 0.00026 1.71971 114 B 11 dx2y2 Ryd( 3d) 0.00070 2.32708 115 B 11 dz2 Ryd( 3d) 0.00033 2.07420 116 H 12 S Val( 1S) 1.09611 0.20709 117 H 12 S Ryd( 2S) 0.00012 0.93835 118 H 12 px Ryd( 2p) 0.00001 2.60748 119 H 12 py Ryd( 2p) 0.00037 3.12455 120 H 12 pz Ryd( 2p) 0.00004 2.43435 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.25032 1.99910 4.23710 0.01412 6.25032 C 2 -0.33993 1.99907 4.32702 0.01384 6.33993 C 3 -0.25031 1.99910 4.23709 0.01413 6.25031 C 4 -0.58822 1.99901 4.57743 0.01178 6.58822 C 5 -0.58818 1.99901 4.57739 0.01178 6.58818 H 6 0.17903 0.00000 0.81835 0.00263 0.82097 H 7 0.18566 0.00000 0.81235 0.00200 0.81434 H 8 0.17903 0.00000 0.81835 0.00263 0.82097 H 9 0.18393 0.00000 0.81389 0.00218 0.81607 H 10 0.18393 0.00000 0.81389 0.00218 0.81607 B 11 0.20204 1.99906 2.78729 0.01162 4.79796 H 12 -0.09664 0.00000 1.09611 0.00053 1.09664 ======================================================================= * Total * -1.00000 11.99436 29.91624 0.08940 42.00000 Natural Population -------------------------------------------------------- Core 11.99436 ( 99.9530% of 12) Valence 29.91624 ( 99.7208% of 30) Natural Minimal Basis 41.91060 ( 99.7871% of 42) Natural Rydberg Basis 0.08940 ( 0.2129% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 2 [core]2S( 0.95)2p( 3.38)3p( 0.01) C 3 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 4 [core]2S( 1.05)2p( 3.53)3p( 0.01) C 5 [core]2S( 1.05)2p( 3.53)3p( 0.01) H 6 1S( 0.82) H 7 1S( 0.81) H 8 1S( 0.82) H 9 1S( 0.81) H 10 1S( 0.81) B 11 [core]2S( 0.68)2p( 2.11)3p( 0.01) H 12 1S( 1.10) 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 39.10621 2.89379 6 12 0 3 3 3 0.49 2(2) 1.90 39.10621 2.89379 6 12 0 3 3 3 0.49 3(1) 1.80 39.10621 2.89379 6 12 0 3 3 3 0.49 4(2) 1.80 39.10621 2.89379 6 12 0 3 3 3 0.49 5(1) 1.70 40.45430 1.54570 6 14 0 1 1 3 0.40 6(2) 1.70 40.37206 1.62794 6 14 0 1 1 3 0.49 7(3) 1.70 40.37193 1.62807 6 14 0 1 1 3 0.49 8(4) 1.70 40.45430 1.54570 6 14 0 1 1 3 0.40 9(1) 1.60 40.45430 1.54570 6 14 0 1 1 3 0.40 10(2) 1.60 40.37206 1.62794 6 14 0 1 1 3 0.49 11(3) 1.60 40.37193 1.62807 6 14 0 1 1 3 0.49 12(4) 1.60 40.45430 1.54570 6 14 0 1 1 3 0.40 13(1) 1.50 40.45430 1.54570 6 14 0 1 1 3 0.40 14(2) 1.50 40.37206 1.62794 6 14 0 1 1 3 0.49 15(3) 1.50 40.37193 1.62807 6 14 0 1 1 3 0.49 16(4) 1.50 40.45430 1.54570 6 14 0 1 1 3 0.40 17(1) 1.70 40.45430 1.54570 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 28.45992 ( 94.866% of 30) ================== ============================ Total Lewis 40.45430 ( 96.320% of 42) ----------------------------------------------------- Valence non-Lewis 1.48649 ( 3.539% of 42) Rydberg non-Lewis 0.05921 ( 0.141% of 42) ================== ============================ Total non-Lewis 1.54570 ( 3.680% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97970) BD ( 1) C 1 - C 2 ( 49.96%) 0.7068* C 1 s( 35.51%)p 1.81( 64.45%)d 0.00( 0.04%) -0.0001 0.5959 -0.0075 0.0006 -0.6876 -0.0034 -0.4132 -0.0325 0.0000 0.0000 0.0146 0.0000 0.0000 0.0081 -0.0107 ( 50.04%) 0.7074* C 2 s( 35.88%)p 1.79( 64.09%)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 2. (1.98270) BD ( 1) C 1 - C 5 ( 50.77%) 0.7125* C 1 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 0.0577 0.0311 0.7868 0.0164 0.0000 0.0000 0.0020 0.0000 0.0000 -0.0150 -0.0098 ( 49.23%) 0.7017* C 5 s( 32.49%)p 2.08( 67.47%)d 0.00( 0.05%) 0.0000 0.5696 -0.0200 0.0010 -0.0025 0.0270 -0.8202 -0.0353 0.0000 0.0000 -0.0006 0.0000 0.0000 -0.0173 -0.0123 3. (1.76866) BD ( 2) C 1 - C 5 ( 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 0.9996 -0.0213 0.0000 -0.0031 0.0171 0.0000 0.0000 ( 51.88%) 0.7203* 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 4. (1.98569) BD ( 1) C 1 - H 6 ( 59.32%) 0.7702* C 1 s( 26.87%)p 2.72( 73.08%)d 0.00( 0.05%) -0.0003 0.5182 0.0133 -0.0012 0.7227 -0.0089 -0.4565 0.0101 0.0000 0.0000 -0.0177 0.0000 0.0000 0.0069 -0.0111 ( 40.68%) 0.6378* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 -0.0187 0.0116 0.0000 5. (1.97970) BD ( 1) C 2 - C 3 ( 50.04%) 0.7074* C 2 s( 35.88%)p 1.79( 64.08%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 -0.7062 -0.0327 0.3752 -0.0141 0.0000 0.0000 -0.0137 0.0000 0.0000 0.0078 -0.0107 ( 49.96%) 0.7068* C 3 s( 35.51%)p 1.81( 64.45%)d 0.00( 0.04%) -0.0001 0.5959 -0.0075 0.0006 0.6876 0.0034 -0.4130 -0.0325 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0081 -0.0107 6. (1.98505) BD ( 1) C 2 - H 7 ( 59.44%) 0.7710* C 2 s( 28.22%)p 2.54( 71.74%)d 0.00( 0.04%) 0.0004 -0.5311 -0.0116 0.0020 -0.0001 0.0000 0.8470 -0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0178 0.0110 ( 40.56%) 0.6369* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0011 0.0000 -0.0217 0.0000 7. (1.98270) BD ( 1) C 3 - C 4 ( 50.77%) 0.7125* C 3 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 -0.0579 -0.0311 0.7868 0.0164 0.0000 0.0000 -0.0020 0.0000 0.0000 -0.0150 -0.0098 ( 49.23%) 0.7017* C 4 s( 32.48%)p 2.08( 67.47%)d 0.00( 0.05%) 0.0000 0.5696 -0.0200 0.0010 0.0027 -0.0270 -0.8202 -0.0353 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0173 -0.0123 8. (1.76862) BD ( 2) C 3 - C 4 ( 48.12%) 0.6937* 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 0.9996 -0.0213 0.0000 0.0031 0.0171 0.0000 0.0000 ( 51.88%) 0.7203* 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 0.9998 -0.0054 0.0000 0.0016 -0.0185 0.0000 0.0000 9. (1.98569) BD ( 1) C 3 - H 8 ( 59.32%) 0.7702* C 3 s( 26.87%)p 2.72( 73.09%)d 0.00( 0.05%) 0.0003 -0.5182 -0.0133 0.0012 0.7226 -0.0089 0.4566 -0.0101 0.0000 0.0000 -0.0177 0.0000 0.0000 -0.0069 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 10. (1.98422) BD ( 1) C 4 - H 9 ( 59.42%) 0.7708* C 4 s( 25.41%)p 2.93( 74.54%)d 0.00( 0.05%) -0.0003 0.5041 -0.0051 -0.0025 -0.7905 0.0002 0.3470 0.0088 0.0000 0.0000 -0.0111 0.0000 0.0000 0.0149 -0.0119 ( 40.58%) 0.6370* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 0.0192 -0.0100 0.0000 11. (1.96998) BD ( 1) C 4 - B 11 ( 66.71%) 0.8167* C 4 s( 42.01%)p 1.38( 57.98%)d 0.00( 0.01%) 0.0000 0.6480 0.0159 0.0012 0.6118 -0.0293 0.4522 0.0090 0.0000 0.0000 0.0059 0.0000 0.0000 0.0041 -0.0057 ( 33.29%) 0.5770* B 11 s( 33.42%)p 1.99( 66.50%)d 0.00( 0.08%) 0.0000 0.5781 -0.0060 0.0048 -0.7056 -0.0394 -0.4068 0.0096 0.0000 0.0000 0.0230 0.0000 0.0000 0.0082 -0.0133 12. (1.98422) BD ( 1) C 5 - H 10 ( 59.42%) 0.7708* C 5 s( 25.41%)p 2.93( 74.54%)d 0.00( 0.05%) -0.0003 0.5041 -0.0051 -0.0025 0.7904 -0.0002 0.3472 0.0088 0.0000 0.0000 0.0111 0.0000 0.0000 0.0149 -0.0119 ( 40.58%) 0.6370* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 -0.0192 -0.0100 0.0000 13. (1.96997) BD ( 1) C 5 - B 11 ( 66.71%) 0.8167* C 5 s( 42.01%)p 1.38( 57.98%)d 0.00( 0.01%) 0.0000 -0.6480 -0.0159 -0.0012 0.6119 -0.0293 -0.4521 -0.0090 0.0000 0.0000 0.0058 0.0000 0.0000 -0.0041 0.0057 ( 33.29%) 0.5770* B 11 s( 33.42%)p 1.99( 66.50%)d 0.00( 0.08%) 0.0000 -0.5781 0.0060 -0.0048 -0.7057 -0.0394 0.4067 -0.0096 0.0000 0.0000 0.0230 0.0000 0.0000 -0.0082 0.0133 14. (1.98606) BD ( 1) B 11 - H 12 ( 44.90%) 0.6701* B 11 s( 33.12%)p 2.02( 66.82%)d 0.00( 0.06%) -0.0005 0.5754 0.0070 -0.0060 -0.0001 0.0000 0.8175 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0213 -0.0105 ( 55.10%) 0.7423* H 12 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 0.0000 -0.0180 0.0000 15. (1.99910) 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. (1.99907) CR ( 1) C 2 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 17. (1.99910) 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. (1.99902) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 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. (1.99902) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 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. (1.99907) CR ( 1) B 11 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. (1.14697) LP ( 1) C 2 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. (0.57254) LP*( 1) B 11 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 -0.0534 0.0000 0.0000 -0.0199 0.0000 0.0000 23. (0.00520) RY*( 1) C 1 s( 0.03%)p99.99( 91.92%)d99.99( 8.06%) 0.0000 0.0121 -0.0069 -0.0079 -0.0190 -0.8881 0.0213 0.3601 0.0000 0.0000 -0.2692 0.0000 0.0000 0.0807 -0.0401 24. (0.00313) RY*( 2) C 1 s( 0.17%)p99.99( 97.83%)d11.85( 2.00%) 0.0000 0.0009 0.0399 -0.0099 0.0253 -0.3686 0.0292 -0.9170 0.0000 0.0000 -0.0509 0.0000 0.0000 -0.1321 0.0024 25. (0.00098) RY*( 3) C 1 s( 0.00%)p 1.00( 2.49%)d39.16( 97.51%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.1569 0.0000 0.4823 0.8617 0.0000 0.0000 26. (0.00045) RY*( 4) C 1 s( 0.00%)p 1.00( 87.14%)d 0.15( 12.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0143 0.9334 0.0000 -0.2123 0.2891 0.0000 0.0000 27. (0.00030) RY*( 5) C 1 s( 86.36%)p 0.01( 1.00%)d 0.15( 12.64%) 0.0000 0.0021 0.9231 0.1071 -0.0215 0.0852 0.0025 0.0475 0.0000 0.0000 -0.3027 0.0000 0.0001 -0.1829 0.0362 28. (0.00013) RY*( 6) C 1 s( 11.01%)p 0.19( 2.10%)d 7.89( 86.89%) 0.0000 0.0035 0.3289 0.0438 0.0102 -0.1208 0.0206 -0.0768 0.0000 0.0000 0.5100 0.0000 0.0000 0.7773 0.0674 29. (0.00005) RY*( 7) C 1 s( 64.80%)p 0.00( 0.02%)d 0.54( 35.19%) 30. (0.00001) RY*( 8) C 1 s( 2.30%)p 3.12( 7.17%)d39.37( 90.53%) 31. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 10.40%)d 8.61( 89.60%) 32. (0.00001) RY*(10) C 1 s( 35.36%)p 0.00( 0.07%)d 1.83( 64.57%) 33. (0.00435) RY*( 1) C 2 s( 0.02%)p99.99( 93.02%)d99.99( 6.96%) 0.0000 0.0117 -0.0027 0.0032 0.0000 -0.0001 0.0219 0.9642 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2617 -0.0337 34. (0.00250) RY*( 2) C 2 s( 0.00%)p 1.00( 97.79%)d 0.02( 2.21%) 0.0000 0.0000 0.0001 0.0000 -0.0429 0.9879 0.0000 0.0001 0.0000 0.0000 -0.1488 0.0000 0.0000 0.0000 0.0000 35. (0.00126) RY*( 3) C 2 s( 0.00%)p 1.00( 93.95%)d 0.06( 6.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0251 0.9690 0.0000 0.0000 0.2460 0.0000 0.0000 36. (0.00052) RY*( 4) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 37. (0.00036) RY*( 5) C 2 s( 98.77%)p 0.00( 0.10%)d 0.01( 1.13%) 0.0000 0.0014 0.9865 0.1205 0.0000 0.0000 0.0165 -0.0267 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.1011 -0.0336 38. (0.00012) RY*( 6) C 2 s( 0.00%)p 1.00( 2.25%)d43.44( 97.75%) 0.0000 0.0000 0.0000 -0.0001 -0.0261 0.1477 0.0000 0.0000 0.0000 0.0000 0.9887 0.0000 0.0000 -0.0002 0.0000 39. (0.00005) RY*( 7) C 2 s( 58.45%)p 0.00( 0.07%)d 0.71( 41.48%) 40. (0.00001) RY*( 8) C 2 s( 2.91%)p 2.33( 6.78%)d31.04( 90.31%) 41. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 6.06%)d15.51( 93.94%) 42. (0.00001) RY*(10) C 2 s( 39.89%)p 0.00( 0.08%)d 1.50( 60.03%) 43. (0.00520) RY*( 1) C 3 s( 0.03%)p99.99( 91.92%)d99.99( 8.06%) 0.0000 0.0121 -0.0069 -0.0079 0.0190 0.8880 0.0213 0.3602 0.0000 0.0000 0.2692 0.0000 0.0000 0.0806 -0.0401 44. (0.00313) RY*( 2) C 3 s( 0.17%)p99.99( 97.83%)d11.89( 2.00%) 0.0000 0.0009 0.0398 -0.0099 -0.0253 0.3687 0.0292 -0.9170 0.0000 0.0000 0.0508 0.0000 0.0000 -0.1321 0.0024 45. (0.00098) RY*( 3) C 3 s( 0.00%)p 1.00( 2.49%)d39.15( 97.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.1569 0.0000 -0.4825 0.8616 0.0000 0.0000 46. (0.00045) RY*( 4) C 3 s( 0.00%)p 1.00( 87.14%)d 0.15( 12.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0143 0.9334 0.0000 0.2122 0.2891 0.0000 0.0000 47. (0.00030) RY*( 5) C 3 s( 86.36%)p 0.01( 1.00%)d 0.15( 12.64%) 0.0000 0.0021 0.9231 0.1071 0.0215 -0.0852 0.0025 0.0474 0.0000 0.0000 0.3027 0.0000 0.0001 -0.1831 0.0362 48. (0.00013) RY*( 6) C 3 s( 11.01%)p 0.19( 2.10%)d 7.89( 86.89%) 0.0000 0.0035 0.3289 0.0439 -0.0102 0.1208 0.0206 -0.0768 0.0000 0.0000 -0.5097 0.0000 0.0000 0.7775 0.0675 49. (0.00005) RY*( 7) C 3 s( 64.80%)p 0.00( 0.02%)d 0.54( 35.19%) 50. (0.00001) RY*( 8) C 3 s( 2.30%)p 3.12( 7.17%)d39.38( 90.53%) 51. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 10.40%)d 8.61( 89.60%) 52. (0.00001) RY*(10) C 3 s( 35.36%)p 0.00( 0.07%)d 1.83( 64.57%) 53. (0.00345) RY*( 1) C 4 s( 0.47%)p99.99( 94.05%)d11.56( 5.48%) 0.0000 -0.0332 0.0603 0.0029 -0.0221 -0.9657 0.0124 -0.0851 0.0000 0.0000 0.2205 0.0000 0.0000 -0.0768 0.0159 54. (0.00205) RY*( 2) C 4 s( 1.82%)p52.47( 95.27%)d 1.60( 2.91%) 0.0000 0.0085 0.1310 -0.0303 -0.0034 -0.0519 -0.0342 0.9741 0.0000 0.0000 0.0603 0.0000 0.0000 -0.1595 0.0052 55. (0.00089) RY*( 3) C 4 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 -0.1116 -0.5353 0.0000 0.0000 56. (0.00017) RY*( 4) C 4 s( 88.59%)p 0.01( 0.64%)d 0.12( 10.78%) 0.0000 0.0008 0.9314 -0.1353 -0.0073 0.0034 -0.0233 -0.0760 0.0000 0.0000 -0.1674 0.0000 0.0000 0.2643 -0.0993 57. (0.00006) RY*( 5) C 4 s( 0.00%)p 1.00( 15.93%)d 5.28( 84.07%) 58. (0.00006) RY*( 6) C 4 s( 1.03%)p 1.46( 1.50%)d94.96( 97.48%) 59. (0.00001) RY*( 7) C 4 s( 99.76%)p 0.00( 0.05%)d 0.00( 0.20%) 60. (0.00001) RY*( 8) C 4 s( 1.43%)p 0.11( 0.15%)d68.75( 98.42%) 61. (0.00001) RY*( 9) C 4 s( 7.00%)p 1.19( 8.36%)d12.10( 84.65%) 62. (0.00000) RY*(10) C 4 s( 0.00%)p 1.00( 14.00%)d 6.14( 86.00%) 63. (0.00345) RY*( 1) C 5 s( 0.47%)p99.99( 94.05%)d11.57( 5.48%) 0.0000 -0.0332 0.0602 0.0029 0.0221 0.9657 0.0124 -0.0848 0.0000 0.0000 -0.2205 0.0000 0.0000 -0.0767 0.0160 64. (0.00205) RY*( 2) C 5 s( 1.82%)p52.44( 95.27%)d 1.60( 2.91%) 0.0000 0.0085 0.1311 -0.0303 0.0034 0.0516 -0.0342 0.9741 0.0000 0.0000 -0.0604 0.0000 0.0000 -0.1594 0.0052 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 0.8373 0.0000 0.1117 -0.5353 0.0000 0.0000 66. (0.00017) RY*( 4) C 5 s( 88.58%)p 0.01( 0.64%)d 0.12( 10.78%) 0.0000 0.0008 0.9314 -0.1353 0.0073 -0.0033 -0.0234 -0.0760 0.0000 0.0000 0.1674 0.0000 0.0000 0.2645 -0.0992 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 1.45( 1.50%)d94.59( 97.47%) 69. (0.00001) RY*( 7) C 5 s( 99.76%)p 0.00( 0.05%)d 0.00( 0.20%) 70. (0.00001) RY*( 8) C 5 s( 1.43%)p 0.11( 0.15%)d68.75( 98.42%) 71. (0.00001) RY*( 9) C 5 s( 7.00%)p 1.19( 8.36%)d12.09( 84.65%) 72. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 14.00%)d 6.14( 86.00%) 73. (0.00198) RY*( 1) H 6 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 -0.0038 0.0143 0.0000 74. (0.00017) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 75. (0.00007) RY*( 3) H 6 s( 0.01%)p 1.00( 99.99%) 76. (0.00001) RY*( 4) H 6 s( 0.06%)p99.99( 99.94%) 77. (0.00131) RY*( 1) H 7 s( 99.96%)p 0.00( 0.04%) -0.0015 0.9998 0.0000 0.0207 0.0000 78. (0.00021) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 79. (0.00008) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 80. (0.00001) RY*( 4) H 7 s( 0.09%)p99.99( 99.91%) 81. (0.00198) RY*( 1) H 8 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 0.0038 0.0143 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%)p 1.00( 99.99%) 84. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 85. (0.00143) RY*( 1) H 9 s( 99.27%)p 0.01( 0.73%) -0.0017 0.9964 0.0791 0.0316 0.0000 86. (0.00019) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 -0.0001 1.0000 87. (0.00016) RY*( 3) H 9 s( 0.44%)p99.99( 99.56%) 0.0006 0.0662 -0.4858 -0.8716 -0.0001 88. (0.00001) RY*( 4) H 9 s( 0.33%)p99.99( 99.67%) 89. (0.00143) RY*( 1) H 10 s( 99.27%)p 0.01( 0.73%) -0.0017 0.9964 -0.0791 0.0316 0.0000 90. (0.00019) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 91. (0.00016) RY*( 3) H 10 s( 0.44%)p99.99( 99.56%) 0.0006 0.0662 0.4860 -0.8714 -0.0001 92. (0.00001) RY*( 4) H 10 s( 0.33%)p99.99( 99.67%) 93. (0.00331) RY*( 1) B 11 s( 3.33%)p27.21( 90.56%)d 1.84( 6.11%) 0.0000 -0.0078 0.1735 0.0557 0.0000 0.0000 0.0133 0.9515 0.0000 0.0000 0.0000 0.0000 0.0000 0.2443 0.0376 94. (0.00208) RY*( 2) B 11 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 -0.0537 0.9968 0.0000 0.0000 0.0000 0.0000 0.0596 0.0000 0.0000 0.0000 0.0000 95. (0.00025) RY*( 3) B 11 s( 93.41%)p 0.02( 1.66%)d 0.05( 4.93%) 0.0000 0.0027 0.9125 0.3185 0.0000 0.0000 -0.0134 -0.1280 0.0000 0.0001 -0.0001 0.0001 0.0000 -0.2221 0.0036 96. (0.00022) RY*( 4) B 11 s( 0.00%)p 1.00( 85.69%)d 0.17( 14.31%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0419 0.9247 0.0000 0.0000 -0.3783 0.0000 0.0000 97. (0.00022) RY*( 5) B 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 1.0000 0.0001 0.0000 0.0000 98. (0.00013) RY*( 6) B 11 s( 94.10%)p 0.00( 0.02%)d 0.06( 5.87%) 0.0000 0.0025 -0.3173 0.9167 0.0000 0.0000 0.0113 -0.0108 0.0000 0.0000 0.0001 0.0000 0.0000 0.0206 0.2415 99. (0.00008) RY*( 7) B 11 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 100. (0.00002) RY*( 8) B 11 s( 3.27%)p 2.14( 6.99%)d27.45( 89.74%) 101. (0.00000) RY*( 9) B 11 s( 0.00%)p 1.00( 14.35%)d 5.97( 85.65%) 102. (0.00001) RY*(10) B 11 s( 5.93%)p 0.14( 0.84%)d15.72( 93.23%) 103. (0.00012) RY*( 1) H 12 s( 99.90%)p 0.00( 0.10%) -0.0007 0.9995 0.0001 -0.0313 0.0000 104. (0.00004) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 105. (0.00001) RY*( 3) H 12 s( 0.13%)p99.99( 99.87%) 106. (0.00001) RY*( 4) H 12 s( 0.00%)p 1.00(100.00%) 107. (0.01838) BD*( 1) C 1 - C 2 ( 50.04%) 0.7074* C 1 s( 35.51%)p 1.81( 64.45%)d 0.00( 0.04%) -0.0001 0.5959 -0.0075 0.0006 -0.6876 -0.0034 -0.4132 -0.0325 0.0000 0.0000 0.0146 0.0000 0.0000 0.0081 -0.0107 ( 49.96%) -0.7068* C 2 s( 35.88%)p 1.79( 64.09%)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 108. (0.01822) BD*( 1) C 1 - C 5 ( 49.23%) 0.7017* C 1 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) 0.0001 -0.6131 0.0079 -0.0007 -0.0577 -0.0311 -0.7868 -0.0164 0.0000 0.0000 -0.0020 0.0000 0.0000 0.0150 0.0098 ( 50.77%) -0.7125* C 5 s( 32.49%)p 2.08( 67.47%)d 0.00( 0.05%) 0.0000 -0.5696 0.0200 -0.0010 0.0025 -0.0270 0.8202 0.0353 0.0000 0.0000 0.0006 0.0000 0.0000 0.0173 0.0123 109. (0.36762) BD*( 2) C 1 - C 5 ( 51.88%) 0.7203* 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 0.9996 -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 110. (0.01842) BD*( 1) C 1 - H 6 ( 40.68%) 0.6378* C 1 s( 26.87%)p 2.72( 73.08%)d 0.00( 0.05%) 0.0003 -0.5182 -0.0133 0.0012 -0.7227 0.0089 0.4565 -0.0101 0.0000 0.0000 0.0177 0.0000 0.0000 -0.0069 0.0111 ( 59.32%) -0.7702* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 0.0187 -0.0116 0.0000 111. (0.01838) BD*( 1) C 2 - C 3 ( 49.96%) 0.7068* C 2 s( 35.88%)p 1.79( 64.08%)d 0.00( 0.04%) 0.0001 -0.5989 0.0072 -0.0010 0.7062 0.0327 -0.3752 0.0141 0.0000 0.0000 0.0137 0.0000 0.0000 -0.0078 0.0107 ( 50.04%) -0.7074* C 3 s( 35.51%)p 1.81( 64.45%)d 0.00( 0.04%) 0.0001 -0.5959 0.0075 -0.0006 -0.6876 -0.0034 0.4130 0.0325 0.0000 0.0000 0.0146 0.0000 0.0000 -0.0081 0.0107 112. (0.01273) BD*( 1) C 2 - H 7 ( 40.56%) 0.6369* C 2 s( 28.22%)p 2.54( 71.74%)d 0.00( 0.04%) -0.0004 0.5311 0.0116 -0.0020 0.0001 0.0000 -0.8470 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0178 -0.0110 ( 59.44%) -0.7710* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0011 0.0000 0.0217 0.0000 113. (0.01822) BD*( 1) C 3 - C 4 ( 49.23%) 0.7017* C 3 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) 0.0001 -0.6131 0.0079 -0.0007 0.0579 0.0311 -0.7868 -0.0164 0.0000 0.0000 0.0020 0.0000 0.0000 0.0150 0.0098 ( 50.77%) -0.7125* C 4 s( 32.48%)p 2.08( 67.47%)d 0.00( 0.05%) 0.0000 -0.5696 0.0200 -0.0010 -0.0027 0.0270 0.8202 0.0353 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0173 0.0123 114. (0.36769) BD*( 2) C 3 - C 4 ( 51.88%) 0.7203* 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 0.9996 -0.0213 0.0000 0.0031 0.0171 0.0000 0.0000 ( 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 0.9998 -0.0054 0.0000 0.0016 -0.0185 0.0000 0.0000 115. (0.01842) BD*( 1) C 3 - H 8 ( 40.68%) 0.6378* C 3 s( 26.87%)p 2.72( 73.09%)d 0.00( 0.05%) -0.0003 0.5182 0.0133 -0.0012 -0.7226 0.0089 -0.4566 0.0101 0.0000 0.0000 0.0177 0.0000 0.0000 0.0069 -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 116. (0.01519) BD*( 1) C 4 - H 9 ( 40.58%) 0.6370* C 4 s( 25.41%)p 2.93( 74.54%)d 0.00( 0.05%) 0.0003 -0.5041 0.0051 0.0025 0.7905 -0.0002 -0.3470 -0.0088 0.0000 0.0000 0.0111 0.0000 0.0000 -0.0149 0.0119 ( 59.42%) -0.7708* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 -0.0192 0.0100 0.0000 117. (0.01030) BD*( 1) C 4 - B 11 ( 33.29%) 0.5770* C 4 s( 42.01%)p 1.38( 57.98%)d 0.00( 0.01%) 0.0000 -0.6480 -0.0159 -0.0012 -0.6118 0.0293 -0.4522 -0.0090 0.0000 0.0000 -0.0059 0.0000 0.0000 -0.0041 0.0057 ( 66.71%) -0.8167* B 11 s( 33.42%)p 1.99( 66.50%)d 0.00( 0.08%) 0.0000 -0.5781 0.0060 -0.0048 0.7056 0.0394 0.4068 -0.0096 0.0000 0.0000 -0.0230 0.0000 0.0000 -0.0082 0.0133 118. (0.01519) BD*( 1) C 5 - H 10 ( 40.58%) 0.6370* C 5 s( 25.41%)p 2.93( 74.54%)d 0.00( 0.05%) 0.0003 -0.5041 0.0051 0.0025 -0.7904 0.0002 -0.3472 -0.0088 0.0000 0.0000 -0.0111 0.0000 0.0000 -0.0149 0.0119 ( 59.42%) -0.7708* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 0.0192 0.0100 0.0000 119. (0.01030) BD*( 1) C 5 - B 11 ( 33.29%) 0.5770* C 5 s( 42.01%)p 1.38( 57.98%)d 0.00( 0.01%) 0.0000 0.6480 0.0159 0.0012 -0.6119 0.0293 0.4521 0.0090 0.0000 0.0000 -0.0058 0.0000 0.0000 0.0041 -0.0057 ( 66.71%) -0.8167* B 11 s( 33.42%)p 1.99( 66.50%)d 0.00( 0.08%) 0.0000 0.5781 -0.0060 0.0048 0.7057 0.0394 -0.4067 0.0096 0.0000 0.0000 -0.0230 0.0000 0.0000 0.0082 -0.0133 120. (0.00491) BD*( 1) B 11 - H 12 ( 55.10%) 0.7423* B 11 s( 33.12%)p 2.02( 66.82%)d 0.00( 0.06%) -0.0005 0.5754 0.0070 -0.0060 -0.0001 0.0000 0.8175 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0213 -0.0105 ( 44.90%) -0.6701* H 12 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 0.0000 -0.0180 0.0000 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 90.0 209.8 90.0 212.8 3.0 90.0 26.1 3.7 2. BD ( 1) C 1 - C 5 90.0 87.6 90.0 83.7 3.9 90.0 271.6 4.0 3. BD ( 2) C 1 - C 5 90.0 87.6 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 150.2 90.0 154.0 3.7 90.0 327.2 3.0 7. BD ( 1) C 3 - C 4 90.0 92.4 90.0 96.3 3.9 90.0 268.4 4.0 8. BD ( 2) C 3 - C 4 90.0 92.4 0.0 0.0 90.0 0.0 0.0 90.0 11. BD ( 1) C 4 - B 11 90.0 32.4 90.0 38.4 6.0 90.0 208.1 4.4 13. BD ( 1) C 5 - B 11 90.0 147.6 90.0 141.6 6.0 90.0 331.9 4.4 21. LP ( 1) C 2 -- -- 0.0 0.0 -- -- -- -- 22. LP*( 1) B 11 -- -- 0.0 0.0 -- -- -- -- 109. BD*( 2) C 1 - C 5 90.0 87.6 0.0 0.0 90.0 0.0 0.0 90.0 114. BD*( 2) C 3 - C 4 90.0 92.4 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 / 44. RY*( 2) C 3 1.77 1.40 0.045 1. BD ( 1) C 1 - C 2 / 63. RY*( 1) C 5 1.40 1.94 0.047 1. BD ( 1) C 1 - C 2 /108. BD*( 1) C 1 - C 5 3.21 1.27 0.057 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 1 - H 6 0.88 1.11 0.028 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 2 - C 3 2.90 1.25 0.054 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 7 1.18 1.12 0.032 1. BD ( 1) C 1 - C 2 /115. BD*( 1) C 3 - H 8 2.23 1.11 0.044 1. BD ( 1) C 1 - C 2 /118. BD*( 1) C 5 - H 10 1.97 1.13 0.042 2. BD ( 1) C 1 - C 5 / 33. RY*( 1) C 2 0.64 1.92 0.031 2. BD ( 1) C 1 - C 5 / 34. RY*( 2) C 2 1.30 1.38 0.038 2. BD ( 1) C 1 - C 5 / 94. RY*( 2) B 11 0.81 1.11 0.027 2. BD ( 1) C 1 - C 5 /107. BD*( 1) C 1 - C 2 3.32 1.25 0.057 2. BD ( 1) C 1 - C 5 /110. BD*( 1) C 1 - H 6 1.32 1.11 0.034 2. BD ( 1) C 1 - C 5 /112. BD*( 1) C 2 - H 7 2.33 1.11 0.045 2. BD ( 1) C 1 - C 5 /118. BD*( 1) C 5 - H 10 0.89 1.12 0.028 2. BD ( 1) C 1 - C 5 /119. BD*( 1) C 5 - B 11 3.47 1.21 0.058 2. BD ( 1) C 1 - C 5 /120. BD*( 1) B 11 - H 12 1.12 1.16 0.032 3. BD ( 2) C 1 - C 5 / 21. LP ( 1) C 2 37.20 0.13 0.083 3. BD ( 2) C 1 - C 5 / 22. LP*( 1) B 11 24.28 0.25 0.077 3. BD ( 2) C 1 - C 5 / 35. RY*( 3) C 2 1.40 0.91 0.034 3. BD ( 2) C 1 - C 5 / 96. RY*( 4) B 11 0.87 0.85 0.026 3. BD ( 2) C 1 - C 5 /109. BD*( 2) C 1 - C 5 0.70 0.28 0.013 4. BD ( 1) C 1 - H 6 / 33. RY*( 1) C 2 1.04 1.77 0.038 4. BD ( 1) C 1 - H 6 / 63. RY*( 1) C 5 0.90 1.78 0.036 4. BD ( 1) C 1 - H 6 /108. BD*( 1) C 1 - C 5 0.60 1.12 0.023 4. BD ( 1) C 1 - H 6 /111. BD*( 1) C 2 - C 3 3.68 1.09 0.057 4. BD ( 1) C 1 - H 6 /119. BD*( 1) C 5 - B 11 2.74 1.06 0.048 5. BD ( 1) C 2 - C 3 / 24. RY*( 2) C 1 1.77 1.40 0.045 5. BD ( 1) C 2 - C 3 / 53. RY*( 1) C 4 1.40 1.94 0.047 5. BD ( 1) C 2 - C 3 /107. BD*( 1) C 1 - C 2 2.90 1.25 0.054 5. BD ( 1) C 2 - C 3 /110. BD*( 1) C 1 - H 6 2.22 1.11 0.044 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 7 1.18 1.12 0.032 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 3.21 1.27 0.057 5. BD ( 1) C 2 - C 3 /115. BD*( 1) C 3 - H 8 0.88 1.11 0.028 5. BD ( 1) C 2 - C 3 /116. BD*( 1) C 4 - H 9 1.97 1.13 0.042 6. BD ( 1) C 2 - H 7 / 23. RY*( 1) C 1 1.08 1.74 0.039 6. BD ( 1) C 2 - H 7 / 43. RY*( 1) C 3 1.08 1.74 0.039 6. BD ( 1) C 2 - H 7 /107. BD*( 1) C 1 - C 2 0.65 1.10 0.024 6. BD ( 1) C 2 - H 7 /108. BD*( 1) C 1 - C 5 3.37 1.12 0.055 6. BD ( 1) C 2 - H 7 /111. BD*( 1) C 2 - C 3 0.65 1.10 0.024 6. BD ( 1) C 2 - H 7 /113. BD*( 1) C 3 - C 4 3.37 1.12 0.055 7. BD ( 1) C 3 - C 4 / 33. RY*( 1) C 2 0.64 1.92 0.031 7. BD ( 1) C 3 - C 4 / 34. RY*( 2) C 2 1.30 1.38 0.038 7. BD ( 1) C 3 - C 4 / 94. RY*( 2) B 11 0.81 1.11 0.027 7. BD ( 1) C 3 - C 4 /111. BD*( 1) C 2 - C 3 3.32 1.25 0.057 7. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 7 2.33 1.11 0.045 7. BD ( 1) C 3 - C 4 /115. BD*( 1) C 3 - H 8 1.32 1.11 0.034 7. BD ( 1) C 3 - C 4 /116. BD*( 1) C 4 - H 9 0.89 1.12 0.028 7. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - B 11 3.47 1.21 0.058 7. BD ( 1) C 3 - C 4 /120. BD*( 1) B 11 - H 12 1.12 1.16 0.032 8. BD ( 2) C 3 - C 4 / 21. LP ( 1) C 2 37.21 0.13 0.083 8. BD ( 2) C 3 - C 4 / 22. LP*( 1) B 11 24.28 0.25 0.077 8. BD ( 2) C 3 - C 4 / 35. RY*( 3) C 2 1.40 0.91 0.034 8. BD ( 2) C 3 - C 4 / 96. RY*( 4) B 11 0.87 0.85 0.026 8. BD ( 2) C 3 - C 4 /114. BD*( 2) C 3 - C 4 0.70 0.28 0.013 9. BD ( 1) C 3 - H 8 / 33. RY*( 1) C 2 1.04 1.77 0.038 9. BD ( 1) C 3 - H 8 / 53. RY*( 1) C 4 0.90 1.78 0.036 9. BD ( 1) C 3 - H 8 /107. BD*( 1) C 1 - C 2 3.68 1.09 0.057 9. BD ( 1) C 3 - H 8 /113. BD*( 1) C 3 - C 4 0.60 1.12 0.023 9. BD ( 1) C 3 - H 8 /117. BD*( 1) C 4 - B 11 2.74 1.06 0.048 10. BD ( 1) C 4 - H 9 / 43. RY*( 1) C 3 1.07 1.71 0.038 10. BD ( 1) C 4 - H 9 / 93. RY*( 1) B 11 0.54 1.20 0.023 10. BD ( 1) C 4 - H 9 /111. BD*( 1) C 2 - C 3 4.46 1.07 0.062 10. BD ( 1) C 4 - H 9 /113. BD*( 1) C 3 - C 4 0.51 1.09 0.021 10. BD ( 1) C 4 - H 9 /117. BD*( 1) C 4 - B 11 1.33 1.03 0.033 10. BD ( 1) C 4 - H 9 /119. BD*( 1) C 5 - B 11 0.94 1.03 0.028 11. BD ( 1) C 4 - B 11 / 43. RY*( 1) C 3 1.20 1.74 0.041 11. BD ( 1) C 4 - B 11 / 44. RY*( 2) C 3 1.20 1.25 0.035 11. BD ( 1) C 4 - B 11 / 64. RY*( 2) C 5 0.83 1.39 0.031 11. BD ( 1) C 4 - B 11 / 85. RY*( 1) H 9 0.86 1.15 0.028 11. BD ( 1) C 4 - B 11 /113. BD*( 1) C 3 - C 4 4.66 1.12 0.065 11. BD ( 1) C 4 - B 11 /115. BD*( 1) C 3 - H 8 4.27 0.96 0.057 11. BD ( 1) C 4 - B 11 /116. BD*( 1) C 4 - H 9 1.95 0.98 0.039 11. BD ( 1) C 4 - B 11 /118. BD*( 1) C 5 - H 10 3.11 0.98 0.049 11. BD ( 1) C 4 - B 11 /119. BD*( 1) C 5 - B 11 0.57 1.06 0.022 12. BD ( 1) C 5 - H 10 / 23. RY*( 1) C 1 1.07 1.71 0.038 12. BD ( 1) C 5 - H 10 / 93. RY*( 1) B 11 0.54 1.20 0.023 12. BD ( 1) C 5 - H 10 /107. BD*( 1) C 1 - C 2 4.46 1.07 0.062 12. BD ( 1) C 5 - H 10 /108. BD*( 1) C 1 - C 5 0.51 1.09 0.021 12. BD ( 1) C 5 - H 10 /117. BD*( 1) C 4 - B 11 0.94 1.03 0.028 12. BD ( 1) C 5 - H 10 /119. BD*( 1) C 5 - B 11 1.33 1.03 0.033 13. BD ( 1) C 5 - B 11 / 23. RY*( 1) C 1 1.20 1.74 0.041 13. BD ( 1) C 5 - B 11 / 24. RY*( 2) C 1 1.20 1.25 0.035 13. BD ( 1) C 5 - B 11 / 54. RY*( 2) C 4 0.83 1.39 0.031 13. BD ( 1) C 5 - B 11 / 89. RY*( 1) H 10 0.86 1.15 0.028 13. BD ( 1) C 5 - B 11 /108. BD*( 1) C 1 - C 5 4.66 1.12 0.065 13. BD ( 1) C 5 - B 11 /110. BD*( 1) C 1 - H 6 4.27 0.96 0.057 13. BD ( 1) C 5 - B 11 /116. BD*( 1) C 4 - H 9 3.11 0.98 0.049 13. BD ( 1) C 5 - B 11 /117. BD*( 1) C 4 - B 11 0.57 1.06 0.022 13. BD ( 1) C 5 - B 11 /118. BD*( 1) C 5 - H 10 1.94 0.98 0.039 14. BD ( 1) B 11 - H 12 / 53. RY*( 1) C 4 0.81 1.64 0.033 14. BD ( 1) B 11 - H 12 / 63. RY*( 1) C 5 0.81 1.64 0.033 14. BD ( 1) B 11 - H 12 /108. BD*( 1) C 1 - C 5 2.87 0.97 0.047 14. BD ( 1) B 11 - H 12 /113. BD*( 1) C 3 - C 4 2.87 0.97 0.047 15. CR ( 1) C 1 / 34. RY*( 2) C 2 1.54 10.75 0.115 15. CR ( 1) C 1 / 64. RY*( 2) C 5 2.08 10.91 0.134 15. CR ( 1) C 1 /111. BD*( 1) C 2 - C 3 0.75 10.62 0.080 15. CR ( 1) C 1 /112. BD*( 1) C 2 - H 7 0.75 10.48 0.079 15. CR ( 1) C 1 /118. BD*( 1) C 5 - H 10 0.56 10.49 0.068 15. CR ( 1) C 1 /119. BD*( 1) C 5 - B 11 1.09 10.58 0.096 16. CR ( 1) C 2 / 23. RY*( 1) C 1 0.50 11.25 0.067 16. CR ( 1) C 2 / 24. RY*( 2) C 1 1.38 10.76 0.109 16. CR ( 1) C 2 / 27. RY*( 5) C 1 0.62 11.23 0.074 16. CR ( 1) C 2 / 43. RY*( 1) C 3 0.50 11.25 0.067 16. CR ( 1) C 2 / 44. RY*( 2) C 3 1.38 10.76 0.109 16. CR ( 1) C 2 / 47. RY*( 5) C 3 0.62 11.23 0.074 16. CR ( 1) C 2 /108. BD*( 1) C 1 - C 5 0.84 10.63 0.085 16. CR ( 1) C 2 /110. BD*( 1) C 1 - H 6 0.66 10.47 0.074 16. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.84 10.63 0.085 16. CR ( 1) C 2 /115. BD*( 1) C 3 - H 8 0.66 10.47 0.074 17. CR ( 1) C 3 / 34. RY*( 2) C 2 1.54 10.75 0.115 17. CR ( 1) C 3 / 54. RY*( 2) C 4 2.07 10.91 0.134 17. CR ( 1) C 3 /107. BD*( 1) C 1 - C 2 0.75 10.62 0.080 17. CR ( 1) C 3 /112. BD*( 1) C 2 - H 7 0.75 10.48 0.079 17. CR ( 1) C 3 /116. BD*( 1) C 4 - H 9 0.56 10.49 0.068 17. CR ( 1) C 3 /117. BD*( 1) C 4 - B 11 1.09 10.58 0.096 18. CR ( 1) C 4 / 44. RY*( 2) C 3 2.00 10.73 0.131 18. CR ( 1) C 4 / 93. RY*( 1) B 11 0.50 10.70 0.066 18. CR ( 1) C 4 / 94. RY*( 2) B 11 1.65 10.44 0.117 18. CR ( 1) C 4 /111. BD*( 1) C 2 - C 3 0.90 10.57 0.087 18. CR ( 1) C 4 /115. BD*( 1) C 3 - H 8 0.87 10.43 0.085 18. CR ( 1) C 4 /117. BD*( 1) C 4 - B 11 0.98 10.54 0.091 19. CR ( 1) C 5 / 24. RY*( 2) C 1 2.00 10.73 0.131 19. CR ( 1) C 5 / 93. RY*( 1) B 11 0.50 10.70 0.066 19. CR ( 1) C 5 / 94. RY*( 2) B 11 1.65 10.44 0.117 19. CR ( 1) C 5 /107. BD*( 1) C 1 - C 2 0.90 10.57 0.087 19. CR ( 1) C 5 /110. BD*( 1) C 1 - H 6 0.87 10.43 0.085 19. CR ( 1) C 5 /119. BD*( 1) C 5 - B 11 0.98 10.54 0.091 20. CR ( 1) B 11 / 53. RY*( 1) C 4 0.56 7.84 0.059 20. CR ( 1) B 11 / 63. RY*( 1) C 5 0.56 7.84 0.059 20. CR ( 1) B 11 /108. BD*( 1) C 1 - C 5 0.95 7.17 0.074 20. CR ( 1) B 11 /113. BD*( 1) C 3 - C 4 0.95 7.17 0.074 20. CR ( 1) B 11 /116. BD*( 1) C 4 - H 9 1.27 7.03 0.085 20. CR ( 1) B 11 /118. BD*( 1) C 5 - H 10 1.27 7.03 0.085 21. LP ( 1) C 2 / 25. RY*( 3) C 1 1.02 2.03 0.054 21. LP ( 1) C 2 / 26. RY*( 4) C 1 1.33 0.86 0.040 21. LP ( 1) C 2 / 35. RY*( 3) C 2 2.85 0.78 0.056 21. LP ( 1) C 2 / 45. RY*( 3) C 3 1.02 2.03 0.054 21. LP ( 1) C 2 / 46. RY*( 4) C 3 1.33 0.86 0.040 21. LP ( 1) C 2 /109. BD*( 2) C 1 - C 5 71.56 0.15 0.107 21. LP ( 1) C 2 /114. BD*( 2) C 3 - C 4 71.58 0.15 0.107 22. LP*( 1) B 11 / 57. RY*( 5) C 4 0.76 1.71 0.060 22. LP*( 1) B 11 / 67. RY*( 5) C 5 0.76 1.71 0.060 22. LP*( 1) B 11 / 96. RY*( 4) B 11 3.36 0.60 0.075 22. LP*( 1) B 11 /109. BD*( 2) C 1 - C 5 174.72 0.02 0.086 22. LP*( 1) B 11 /114. BD*( 2) C 3 - C 4 174.81 0.02 0.086 109. BD*( 2) C 1 - C 5 / 26. RY*( 4) C 1 2.42 0.71 0.086 109. BD*( 2) C 1 - C 5 / 65. RY*( 3) C 5 2.01 0.99 0.093 114. BD*( 2) C 3 - C 4 / 46. RY*( 4) C 3 2.42 0.71 0.086 114. BD*( 2) C 3 - C 4 / 55. RY*( 3) C 4 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 1.97970 -0.46983 108(g),111(g),115(v),118(v) 44(v),63(v),112(g),110(g) 2. BD ( 1) C 1 - C 5 1.98270 -0.46494 119(g),107(g),112(v),110(g) 34(v),120(v),118(g),94(v) 33(v) 3. BD ( 2) C 1 - C 5 1.76866 -0.02909 21(v),22(v),35(v),96(v) 109(g) 4. BD ( 1) C 1 - H 6 1.98569 -0.31411 111(v),119(v),33(v),63(v) 108(g) 5. BD ( 1) C 2 - C 3 1.97970 -0.46986 113(g),107(g),110(v),116(v) 24(v),53(v),112(g),115(g) 6. BD ( 1) C 2 - H 7 1.98505 -0.31743 113(v),108(v),43(v),23(v) 111(g),107(g) 7. BD ( 1) C 3 - C 4 1.98270 -0.46492 117(g),111(g),112(v),115(g) 34(v),120(v),116(g),94(v) 33(v) 8. BD ( 2) C 3 - C 4 1.76862 -0.02908 21(v),22(v),35(v),96(v) 114(g) 9. BD ( 1) C 3 - H 8 1.98569 -0.31410 107(v),117(v),33(v),53(v) 113(g) 10. BD ( 1) C 4 - H 9 1.98422 -0.28869 111(v),117(g),43(v),119(v) 93(v),113(g) 11. BD ( 1) C 4 - B 11 1.96998 -0.31773 113(g),115(v),118(v),116(g) 43(v),44(v),85(v),64(v) 119(g) 12. BD ( 1) C 5 - H 10 1.98422 -0.28870 107(v),119(g),23(v),117(v) 93(v),108(g) 13. BD ( 1) C 5 - B 11 1.96997 -0.31771 108(g),110(v),116(v),118(g) 24(v),23(v),89(v),54(v) 117(g) 14. BD ( 1) B 11 - H 12 1.98606 -0.17220 113(v),108(v),53(v),63(v) 15. CR ( 1) C 1 1.99910 -9.83482 64(v),34(v),119(v),111(v) 112(v),118(v) 16. CR ( 1) C 2 1.99907 -9.82823 44(v),24(v),113(v),108(v) 115(v),110(v),27(v),47(v) 43(v),23(v) 17. CR ( 1) C 3 1.99910 -9.83482 54(v),34(v),117(v),107(v) 112(v),116(v) 18. CR ( 1) C 4 1.99902 -9.79412 44(v),94(v),117(g),111(v) 115(v),93(v) 19. CR ( 1) C 5 1.99902 -9.79412 24(v),94(v),119(g),107(v) 110(v),93(v) 20. CR ( 1) B 11 1.99907 -6.36966 116(v),118(v),113(v),108(v) 53(v),63(v) 21. LP ( 1) C 2 1.14697 0.09689 114(v),109(v),35(g),46(v) 26(v),45(v),25(v) 22. LP*( 1) B 11 0.57254 0.22263 114(v),109(v),96(g),57(v) 67(v) 23. RY*( 1) C 1 0.00520 1.41802 24. RY*( 2) C 1 0.00313 0.93090 25. RY*( 3) C 1 0.00098 2.12620 26. RY*( 4) C 1 0.00045 0.96132 27. RY*( 5) C 1 0.00030 1.40594 28. RY*( 6) C 1 0.00013 2.44367 29. RY*( 7) C 1 0.00005 3.88131 30. RY*( 8) C 1 0.00001 2.59383 31. RY*( 9) C 1 0.00000 1.99313 32. RY*( 10) C 1 0.00001 3.06300 33. RY*( 1) C 2 0.00435 1.45194 34. RY*( 2) C 2 0.00250 0.91427 35. RY*( 3) C 2 0.00126 0.88092 36. RY*( 4) C 2 0.00052 2.15635 37. RY*( 5) C 2 0.00036 1.23240 38. RY*( 6) C 2 0.00012 2.60793 39. RY*( 7) C 2 0.00005 3.76008 40. RY*( 8) C 2 0.00001 2.64394 41. RY*( 9) C 2 0.00000 2.05218 42. RY*( 10) C 2 0.00001 3.18386 43. RY*( 1) C 3 0.00520 1.41799 44. RY*( 2) C 3 0.00313 0.93091 45. RY*( 3) C 3 0.00098 2.12620 46. RY*( 4) C 3 0.00045 0.96133 47. RY*( 5) C 3 0.00030 1.40597 48. RY*( 6) C 3 0.00013 2.44360 49. RY*( 7) C 3 0.00005 3.88137 50. RY*( 8) C 3 0.00001 2.59387 51. RY*( 9) C 3 0.00000 1.99313 52. RY*( 10) C 3 0.00001 3.06298 53. RY*( 1) C 4 0.00345 1.46812 54. RY*( 2) C 4 0.00205 1.07557 55. RY*( 3) C 4 0.00089 1.23457 56. RY*( 4) C 4 0.00017 1.62103 57. RY*( 5) C 4 0.00006 1.93689 58. RY*( 6) C 4 0.00006 2.61671 59. RY*( 7) C 4 0.00001 4.46516 60. RY*( 8) C 4 0.00001 2.47227 61. RY*( 9) C 4 0.00001 2.49234 62. RY*( 10) C 4 0.00000 1.98551 63. RY*( 1) C 5 0.00345 1.46811 64. RY*( 2) C 5 0.00205 1.07552 65. RY*( 3) C 5 0.00089 1.23455 66. RY*( 4) C 5 0.00017 1.62108 67. RY*( 5) C 5 0.00006 1.93687 68. RY*( 6) C 5 0.00006 2.61665 69. RY*( 7) C 5 0.00001 4.46513 70. RY*( 8) C 5 0.00001 2.47223 71. RY*( 9) C 5 0.00001 2.49236 72. RY*( 10) C 5 0.00000 1.98553 73. RY*( 1) H 6 0.00198 0.76291 74. RY*( 2) H 6 0.00017 2.41159 75. RY*( 3) H 6 0.00007 2.71207 76. RY*( 4) H 6 0.00001 3.18109 77. RY*( 1) H 7 0.00131 0.75719 78. RY*( 2) H 7 0.00021 2.41604 79. RY*( 3) H 7 0.00008 2.71360 80. RY*( 4) H 7 0.00001 3.18627 81. RY*( 1) H 8 0.00198 0.76291 82. RY*( 2) H 8 0.00017 2.41159 83. RY*( 3) H 8 0.00007 2.71208 84. RY*( 4) H 8 0.00001 3.18109 85. RY*( 1) H 9 0.00143 0.83115 86. RY*( 2) H 9 0.00019 2.42942 87. RY*( 3) H 9 0.00016 2.65091 88. RY*( 4) H 9 0.00001 3.18063 89. RY*( 1) H 10 0.00143 0.83116 90. RY*( 2) H 10 0.00019 2.42942 91. RY*( 3) H 10 0.00016 2.65091 92. RY*( 4) H 10 0.00001 3.18062 93. RY*( 1) B 11 0.00331 0.90949 94. RY*( 2) B 11 0.00208 0.64596 95. RY*( 3) B 11 0.00025 0.87193 96. RY*( 4) B 11 0.00022 0.81870 97. RY*( 5) B 11 0.00022 1.75823 98. RY*( 6) B 11 0.00013 3.59314 99. RY*( 7) B 11 0.00008 2.22496 100. RY*( 8) B 11 0.00002 2.14085 101. RY*( 9) B 11 0.00000 1.59062 102. RY*( 10) B 11 0.00001 2.04808 103. RY*( 1) H 12 0.00012 0.94521 104. RY*( 2) H 12 0.00004 2.43435 105. RY*( 3) H 12 0.00001 3.11536 106. RY*( 4) H 12 0.00001 2.60748 107. BD*( 1) C 1 - C 2 0.01838 0.78071 108. BD*( 1) C 1 - C 5 0.01822 0.80111 109. BD*( 2) C 1 - C 5 0.36762 0.24755 114(r),22(v),21(v),26(g) 65(g) 110. BD*( 1) C 1 - H 6 0.01842 0.64052 111. BD*( 1) C 2 - C 3 0.01838 0.78076 112. BD*( 1) C 2 - H 7 0.01273 0.64557 113. BD*( 1) C 3 - C 4 0.01822 0.80107 114. BD*( 2) C 3 - C 4 0.36769 0.24754 109(r),22(v),21(v),46(g) 55(g) 115. BD*( 1) C 3 - H 8 0.01842 0.64052 116. BD*( 1) C 4 - H 9 0.01519 0.65962 117. BD*( 1) C 4 - B 11 0.01030 0.74536 118. BD*( 1) C 5 - H 10 0.01519 0.65962 119. BD*( 1) C 5 - B 11 0.01030 0.74531 120. BD*( 1) B 11 - H 12 0.00491 0.69034 ------------------------------- Total Lewis 40.45430 ( 96.3198%) Valence non-Lewis 1.48649 ( 3.5393%) Rydberg non-Lewis 0.05921 ( 0.1410%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 -1.00000 1|1| IMPERIAL COLLEGE-CHWS-273|SP|RB3LYP|6-31G(d,p)|C5H6B1(1-)|MH4412| 09-Mar-2015|0||# b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=g rid=ultrafine||boratabenzene NBO||-1,1|C,0,1.219884,-0.676904,-0.00001 |C,0,0.000125,-1.374623,0.00002|C,0,-1.219734,-0.677145,-0.000023|C,0, -1.278177,0.720593,-0.000003|C,0,1.278043,0.720816,-0.000005|H,0,2.141 666,-1.271279,-0.000014|H,0,0.000251,-2.466251,0.000058|H,0,-2.141426, -1.271659,-0.000006|H,0,-2.283157,1.159801,0.000007|H,0,2.282907,1.160 289,-0.000019|B,0,-0.000169,1.532178,0.00001|H,0,-0.000243,2.751791,0. 000044||Version=EM64W-G09RevD.01|State=1-A|HF=-219.0205218|RMSD=4.242e -009|Dipole=0.0001295,-1.1210794,-0.0000011|Quadrupole=1.0526316,-3.50 01744,2.4475428,0.0005355,-0.0000326,-0.0000906|PG=C01 [X(C5H6B1)]||@ TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 13:17:55 2015.