Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69831/Gau-30959.inp -scrdir=/home/scan-user-1/run/69831/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 30960. 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 22-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3677105.cx1b/rwf ---------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ---------------- boratabenzene mo ---------------- Charge = -1 Multiplicity = 1 Symbolic Z-Matrix: C -1.21988 -0.67691 0.00001 C -0.00012 -1.37462 -0.00002 C 1.21974 -0.67714 0.00002 C 1.27817 0.7206 0. C -1.27805 0.72081 0. H -2.14166 -1.27129 0.00001 H -0.00024 -2.46625 -0.00006 H 2.14143 -1.27165 0.00001 H 2.28315 1.15981 -0.00001 H -2.28291 1.16028 0.00002 B 0.00016 1.53218 -0.00001 H 0.00023 2.75179 -0.00004 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219882 -0.676908 0.000010 2 6 0 -0.000121 -1.374623 -0.000020 3 6 0 1.219736 -0.677141 0.000023 4 6 0 1.278175 0.720597 0.000003 5 6 0 -1.278045 0.720813 0.000005 6 1 0 -2.141662 -1.271286 0.000014 7 1 0 -0.000243 -2.466251 -0.000058 8 1 0 2.141431 -1.271652 0.000006 9 1 0 2.283153 1.159808 -0.000007 10 1 0 -2.282911 1.160283 0.000019 11 5 0 0.000164 1.532178 -0.000010 12 1 0 0.000234 2.751791 -0.000044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405212 0.000000 3 C 2.439618 1.405180 0.000000 4 C 2.862395 2.454381 1.398959 0.000000 5 C 1.398931 2.454372 2.862374 2.556220 0.000000 6 H 1.096797 2.144033 3.413503 3.957636 2.171242 7 H 2.165472 1.091628 2.165471 3.433708 3.433679 8 H 3.413523 2.144026 1.096797 2.171236 3.957617 9 H 3.955348 3.411258 2.122555 1.096763 3.588154 10 H 2.122570 3.411287 3.955333 3.588127 1.096763 11 B 2.523603 2.906801 2.523578 1.513927 1.513979 12 H 3.639321 4.126414 3.639335 2.399767 2.399765 6 7 8 9 10 6 H 0.000000 7 H 2.452268 0.000000 8 H 4.283093 2.452312 0.000000 9 H 5.048684 4.285114 2.435587 0.000000 10 H 2.435668 4.285128 5.048674 4.566064 0.000000 11 B 3.528007 3.998429 3.527958 2.313158 2.313166 12 H 4.557726 5.218042 4.557721 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 1.219882 -0.676908 -0.000010 2 6 0 0.000121 -1.374623 0.000020 3 6 0 -1.219736 -0.677141 -0.000023 4 6 0 -1.278175 0.720597 -0.000003 5 6 0 1.278045 0.720812 -0.000005 6 1 0 2.141662 -1.271286 -0.000014 7 1 0 0.000243 -2.466251 0.000058 8 1 0 -2.141431 -1.271652 -0.000006 9 1 0 -2.283153 1.159808 0.000007 10 1 0 2.282911 1.160282 -0.000019 11 5 0 -0.000164 1.532178 0.000010 12 1 0 -0.000234 2.751791 0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5117694 5.3385355 2.7118848 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 188.3652355692 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=27463009. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020529322 A.U. after 13 cycles Convg = 0.8187D-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 -- -9.98372 -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 -- 0.35286 0.35786 0.37024 0.40997 0.45223 Alpha virt. eigenvalues -- 0.48949 0.50931 0.51666 0.61198 0.61766 Alpha virt. eigenvalues -- 0.67919 0.69131 0.73807 0.76094 0.78805 Alpha virt. eigenvalues -- 0.80226 0.80423 0.81751 0.82594 0.83738 Alpha virt. eigenvalues -- 0.85615 0.86857 0.93695 0.98943 1.00631 Alpha virt. eigenvalues -- 1.01160 1.03243 1.03461 1.05578 1.11345 Alpha virt. eigenvalues -- 1.13411 1.16350 1.18782 1.26624 1.28268 Alpha virt. eigenvalues -- 1.30643 1.39434 1.39739 1.40918 1.48856 Alpha virt. eigenvalues -- 1.55981 1.58309 1.61756 1.62212 1.63734 Alpha virt. eigenvalues -- 1.75575 1.84665 1.86779 2.00348 2.06997 Alpha virt. eigenvalues -- 2.07250 2.08965 2.11645 2.11770 2.15270 Alpha virt. eigenvalues -- 2.18633 2.20394 2.28156 2.36366 2.45622 Alpha virt. eigenvalues -- 2.48134 2.50317 2.52052 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 3.13317 3.19458 Alpha virt. eigenvalues -- 3.24153 3.31581 3.41453 3.42270 3.50916 Alpha virt. eigenvalues -- 3.61979 3.66294 3.86851 4.07514 4.38391 Alpha virt. eigenvalues -- 4.41724 4.61077 4.68175 4.95125 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -9.98372 -9.98371 -9.97444 -9.94516 -9.94515 1 1 C 1S 0.71408 -0.68921 -0.02749 -0.00585 0.00409 2 2S 0.03532 -0.03424 -0.00191 -0.00078 0.00026 3 2PX 0.00011 -0.00002 0.00027 -0.00002 0.00004 4 2PY -0.00010 0.00016 0.00014 -0.00030 0.00025 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01154 0.01044 0.00831 0.00924 -0.00085 7 3PX 0.00160 -0.00120 -0.00370 -0.00250 -0.00028 8 3PY -0.00091 0.00099 0.00068 0.00369 -0.00017 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00641 0.00631 -0.00012 -0.00008 0.00010 11 4YY -0.00644 0.00629 -0.00007 -0.00036 0.00034 12 4ZZ -0.00683 0.00655 0.00007 -0.00012 -0.00002 13 4XY -0.00002 0.00004 -0.00011 -0.00007 0.00004 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.03830 0.00070 0.99210 0.00012 0.00002 17 2S 0.00133 0.00002 0.04953 0.00021 0.00004 18 2PX -0.00001 0.00038 0.00000 0.00000 -0.00002 19 2PY -0.00027 0.00000 -0.00009 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00699 0.00013 -0.01833 -0.00506 -0.00090 22 3PX 0.00003 -0.00190 0.00000 -0.00003 0.00015 23 3PY 0.00279 0.00005 -0.00443 -0.00349 -0.00062 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00103 -0.00002 -0.00906 0.00014 0.00002 26 4YY -0.00076 -0.00001 -0.00898 0.00011 0.00002 27 4ZZ -0.00059 -0.00001 -0.00944 0.00007 0.00001 28 4XY 0.00000 0.00013 0.00000 0.00001 -0.00006 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 0.68866 0.71461 -0.02750 -0.00409 -0.00585 32 2S 0.03406 0.03549 -0.00191 -0.00064 -0.00051 33 2PX -0.00011 -0.00003 -0.00027 0.00000 0.00005 34 2PY -0.00009 -0.00016 0.00014 -0.00020 -0.00034 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.01115 -0.01085 0.00831 0.00839 0.00398 37 3PX -0.00156 -0.00126 0.00370 0.00245 0.00059 38 3PY -0.00087 -0.00103 0.00068 0.00341 0.00143 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00618 -0.00654 -0.00012 -0.00005 -0.00012 41 4YY -0.00621 -0.00652 -0.00007 -0.00022 -0.00045 42 4ZZ -0.00659 -0.00680 0.00007 -0.00012 -0.00002 43 4XY 0.00002 0.00004 0.00011 0.00005 0.00006 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 0.00468 0.00490 -0.00017 0.56892 0.81380 47 2S 0.00006 -0.00001 0.00018 0.02897 0.04058 48 2PX 0.00000 0.00001 0.00003 -0.00022 -0.00041 49 2PY 0.00016 0.00024 0.00003 -0.00031 -0.00023 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00250 0.00312 -0.00396 -0.01694 -0.01327 52 3PX -0.00009 0.00042 -0.00167 -0.00443 -0.00153 53 3PY -0.00133 -0.00198 0.00113 0.00333 0.00038 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00022 -0.00021 0.00009 -0.00489 -0.00732 56 4YY -0.00030 -0.00031 0.00013 -0.00500 -0.00726 57 4ZZ -0.00010 -0.00011 0.00007 -0.00517 -0.00768 58 4XY -0.00003 -0.00003 -0.00003 -0.00012 -0.00011 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 0.00485 -0.00472 -0.00017 0.81393 -0.56873 62 2S 0.00006 0.00001 0.00018 0.04115 -0.02815 63 2PX 0.00000 0.00001 -0.00003 0.00035 -0.00031 64 2PY 0.00017 -0.00023 0.00003 -0.00037 0.00012 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00261 -0.00303 -0.00396 -0.02047 0.00664 67 3PX 0.00007 0.00042 0.00167 0.00469 0.00008 68 3PY -0.00140 0.00194 0.00113 0.00326 0.00079 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00022 0.00020 0.00009 -0.00711 0.00519 71 4YY -0.00032 0.00029 0.00013 -0.00719 0.00510 72 4ZZ -0.00010 0.00011 0.00007 -0.00749 0.00544 73 4XY 0.00003 -0.00003 0.00003 0.00015 -0.00006 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 -0.00039 0.00037 0.00004 0.00001 0.00003 77 2S 0.00111 -0.00091 0.00063 0.00081 0.00015 78 3PX 0.00020 -0.00022 -0.00007 -0.00004 0.00003 79 3PY -0.00014 0.00011 0.00004 -0.00001 -0.00004 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S -0.00002 0.00000 -0.00062 -0.00015 -0.00003 82 2S 0.00055 0.00001 0.00090 -0.00071 -0.00013 83 3PX 0.00000 0.00001 0.00000 0.00000 -0.00002 84 3PY 0.00010 0.00000 -0.00033 0.00001 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S -0.00038 -0.00039 0.00004 0.00002 -0.00002 87 2S 0.00108 0.00095 0.00063 0.00081 0.00014 88 3PX -0.00019 -0.00023 0.00007 0.00003 0.00004 89 3PY -0.00014 -0.00011 0.00004 -0.00002 0.00004 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S -0.00004 0.00001 -0.00005 -0.00049 -0.00041 92 2S -0.00003 0.00018 -0.00026 0.00010 0.00118 93 3PX 0.00005 0.00006 -0.00001 -0.00025 -0.00031 94 3PY -0.00001 0.00000 -0.00004 0.00007 0.00015 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.00004 -0.00002 -0.00005 -0.00060 0.00022 97 2S -0.00002 -0.00018 -0.00026 0.00050 -0.00108 98 3PX -0.00005 0.00005 0.00001 0.00034 -0.00021 99 3PY -0.00001 0.00000 -0.00004 0.00012 -0.00012 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 B 1S -0.00007 0.00000 0.00002 0.00000 0.00000 102 2S -0.00057 -0.00001 0.00005 -0.00039 -0.00007 103 2PX 0.00000 0.00010 0.00000 -0.00003 0.00016 104 2PY 0.00020 0.00000 -0.00010 -0.00013 -0.00002 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00090 0.00002 0.00223 0.01100 0.00195 107 3PX 0.00001 -0.00071 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0.71736 4 2PY 0.75675 5 2PZ 0.57129 6 3S 0.49826 7 3PX 0.20965 8 3PY 0.18546 9 3PZ 0.47026 10 4XX -0.00307 11 4YY -0.00175 12 4ZZ -0.02462 13 4XY 0.01553 14 4XZ 0.00320 15 4YZ 0.00662 16 2 C 1S 1.99185 17 2S 0.69918 18 2PX 0.74893 19 2PY 0.70393 20 2PZ 0.62498 21 3S 0.49663 22 3PX 0.17470 23 3PY 0.16417 24 3PZ 0.51415 25 4XX 0.00055 26 4YY 0.00004 27 4ZZ -0.02441 28 4XY 0.01003 29 4XZ 0.00644 30 4YZ 0.00153 31 3 C 1S 1.99189 32 2S 0.71146 33 2PX 0.71737 34 2PY 0.75673 35 2PZ 0.57129 36 3S 0.49826 37 3PX 0.20965 38 3PY 0.18547 39 3PZ 0.47026 40 4XX -0.00307 41 4YY -0.00175 42 4ZZ -0.02462 43 4XY 0.01553 44 4XZ 0.00320 45 4YZ 0.00662 46 4 C 1S 1.99220 47 2S 0.70194 48 2PX 0.73920 49 2PY 0.73783 50 2PZ 0.56418 51 3S 0.57516 52 3PX 0.15430 53 3PY 0.16582 54 3PZ 0.49087 55 4XX -0.00257 56 4YY -0.00163 57 4ZZ -0.02167 58 4XY 0.00738 59 4XZ 0.00065 60 4YZ 0.00414 61 5 C 1S 1.99220 62 2S 0.70194 63 2PX 0.73922 64 2PY 0.73782 65 2PZ 0.56416 66 3S 0.57518 67 3PX 0.15434 68 3PY 0.16581 69 3PZ 0.49086 70 4XX -0.00258 71 4YY -0.00163 72 4ZZ -0.02167 73 4XY 0.00739 74 4XZ 0.00065 75 4YZ 0.00414 76 6 H 1S 0.54556 77 2S 0.46794 78 3PX 0.00595 79 3PY 0.00358 80 3PZ 0.00302 81 7 H 1S 0.54447 82 2S 0.46900 83 3PX 0.00203 84 3PY 0.00744 85 3PZ 0.00364 86 8 H 1S 0.54556 87 2S 0.46794 88 3PX 0.00595 89 3PY 0.00358 90 3PZ 0.00302 91 9 H 1S 0.54364 92 2S 0.48368 93 3PX 0.00668 94 3PY 0.00365 95 3PZ 0.00327 96 10 H 1S 0.54364 97 2S 0.48368 98 3PX 0.00668 99 3PY 0.00365 100 3PZ 0.00327 101 11 B 1S 1.99142 102 2S 0.52325 103 2PX 0.63116 104 2PY 0.59809 105 2PZ 0.30122 106 3S 0.36572 107 3PX 0.17342 108 3PY 0.13828 109 3PZ 0.30463 110 4XX 0.01526 111 4YY 0.01804 112 4ZZ -0.01500 113 4XY 0.01641 114 4XZ 0.00454 115 4YZ 0.00301 116 12 H 1S 0.52155 117 2S 0.69783 118 3PX 0.00074 119 3PY 0.00413 120 3PZ 0.00090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860455 0.528652 -0.039813 -0.031089 0.574262 0.322479 2 C 0.528652 4.989802 0.528677 -0.037461 -0.037460 -0.070230 3 C -0.039813 0.528677 4.860461 0.574237 -0.031092 0.007305 4 C -0.031089 -0.037461 0.574237 4.812673 -0.011641 0.000214 5 C 0.574262 -0.037460 -0.031092 -0.011641 4.812713 -0.052683 6 H 0.322479 -0.070230 0.007305 0.000214 -0.052683 0.836320 7 H -0.054920 0.339915 -0.054921 0.006207 0.006207 -0.009981 8 H 0.007305 -0.070230 0.322479 -0.052681 0.000214 -0.000271 9 H 0.000828 0.008772 -0.043600 0.310778 0.003105 0.000018 10 H -0.043601 0.008772 0.000828 0.003104 0.310779 -0.016058 11 B -0.017398 -0.078104 -0.017400 0.559752 0.559713 0.009112 12 H 0.001135 0.001585 0.001135 -0.026297 -0.026302 -0.000189 7 8 9 10 11 12 1 C -0.054920 0.007305 0.000828 -0.043601 -0.017398 0.001135 2 C 0.339915 -0.070230 0.008772 0.008772 -0.078104 0.001585 3 C -0.054921 0.322479 -0.043600 0.000828 -0.017400 0.001135 4 C 0.006207 -0.052681 0.310778 0.003104 0.559752 -0.026297 5 C 0.006207 0.000214 0.003105 0.310779 0.559713 -0.026302 6 H -0.009981 -0.000271 0.000018 -0.016058 0.009112 -0.000189 7 H 0.803927 -0.009982 -0.000283 -0.000283 0.000677 0.000012 8 H -0.009982 0.836318 -0.016059 0.000018 0.009113 -0.000189 9 H -0.000283 -0.016059 0.840457 -0.000154 -0.060546 -0.002390 10 H -0.000283 0.000018 -0.000154 0.840447 -0.060540 -0.002389 11 B 0.000677 0.009113 -0.060546 -0.060540 3.844327 0.320758 12 H 0.000012 -0.000189 -0.002390 -0.002389 0.320758 0.958285 Mulliken atomic charges: 1 1 C -0.108294 2 C -0.112688 3 C -0.108296 4 C -0.107795 5 C -0.107815 6 H -0.026037 7 H -0.026574 8 H -0.026035 9 H -0.040927 10 H -0.040923 11 B -0.069463 12 H -0.225154 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134331 2 C -0.139262 3 C -0.134332 4 C -0.148721 5 C -0.148737 11 B -0.294617 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 498.9328 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -2.8493 Z= 0.0000 Tot= 2.8493 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8499 YY= -49.9740 ZZ= -41.9742 XY= 0.0007 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4161 YY= -4.7079 ZZ= 3.2919 XY= 0.0007 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0011 YYY= -28.4339 ZZZ= 0.0000 XYY= 0.0022 XXY= -4.6419 XXZ= 0.0000 XZZ= 0.0003 YZZ= -2.6242 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.8013 YYYY= -431.2536 ZZZZ= -47.1671 XXXY= 0.0023 XXXZ= -0.0002 YYYX= 0.0061 YYYZ= -0.0012 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -124.8714 XXZZ= -70.9576 YYZZ= -73.2468 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0006 N-N= 1.883652355692D+02 E-N=-8.921603082677D+02 KE= 2.169325203612D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -9.983725 15.881616 2 O -9.983713 15.881911 3 O -9.974443 15.881891 4 O -9.945165 15.885184 5 O -9.945152 15.882287 6 O -6.473616 10.794191 7 O -0.604365 1.482687 8 O -0.519588 1.545433 9 O -0.460819 1.455992 10 O -0.366595 1.372225 11 O -0.321693 1.195238 12 O -0.289439 1.008127 13 O -0.209379 1.126273 14 O -0.203830 1.191336 15 O -0.189933 1.356959 16 O -0.168752 1.194585 17 O -0.132102 0.905993 18 O -0.091524 1.083255 19 O -0.083955 1.295940 20 O -0.034966 1.075142 21 O 0.010936 0.969998 22 V 0.214631 1.289168 23 V 0.232507 1.099827 24 V 0.268310 0.888334 25 V 0.315161 0.947940 26 V 0.335057 0.981335 27 V 0.352864 1.100921 28 V 0.357856 1.100847 29 V 0.370236 1.382057 30 V 0.409970 1.125678 31 V 0.452231 0.954860 32 V 0.489486 1.086166 33 V 0.509309 1.511963 34 V 0.516662 1.425500 35 V 0.611982 1.544694 36 V 0.617664 1.446488 37 V 0.679187 1.651861 38 V 0.691307 1.429450 39 V 0.738067 1.920635 40 V 0.760940 1.994176 41 V 0.788047 1.972844 42 V 0.802264 2.084196 43 V 0.804226 2.147135 44 V 0.817509 2.118951 45 V 0.825941 2.291871 46 V 0.837377 2.666677 47 V 0.856147 2.206498 48 V 0.868572 2.260623 49 V 0.936951 2.300668 50 V 0.989428 2.233234 51 V 1.006310 2.606777 52 V 1.011597 2.495433 53 V 1.032432 2.519944 54 V 1.034612 2.496544 55 V 1.055781 2.569530 56 V 1.113447 2.434998 57 V 1.134111 2.829007 58 V 1.163503 2.258665 59 V 1.187820 2.367050 60 V 1.266240 2.037394 61 V 1.282675 2.041196 62 V 1.306434 2.270252 63 V 1.394335 2.305693 64 V 1.397390 2.146119 65 V 1.409181 2.067996 66 V 1.488557 2.376600 67 V 1.559807 2.400151 68 V 1.583091 2.453181 69 V 1.617557 2.466528 70 V 1.622123 2.488339 71 V 1.637340 2.536590 72 V 1.755751 2.534718 73 V 1.846654 2.881564 74 V 1.867790 2.739635 75 V 2.003482 3.011158 76 V 2.069966 3.104854 77 V 2.072500 3.203941 78 V 2.089648 2.872009 79 V 2.116450 3.219927 80 V 2.117702 2.876714 81 V 2.152697 3.228408 82 V 2.186327 3.296925 83 V 2.203936 2.970467 84 V 2.281556 3.355148 85 V 2.363659 3.298294 86 V 2.456222 3.442205 87 V 2.481341 3.436291 88 V 2.503171 3.432147 89 V 2.520515 3.565250 90 V 2.529535 3.128652 91 V 2.536663 3.483460 92 V 2.587927 3.342164 93 V 2.592173 3.316132 94 V 2.603368 3.310831 95 V 2.666567 3.945740 96 V 2.668287 3.774349 97 V 2.676836 3.775337 98 V 2.738811 3.473781 99 V 2.747931 3.775041 100 V 2.779241 3.590233 101 V 2.810161 3.812282 102 V 2.880240 3.957482 103 V 2.919679 3.747068 104 V 2.930612 4.241728 105 V 3.133175 4.236312 106 V 3.194581 4.505613 107 V 3.241528 4.697622 108 V 3.315809 4.545197 109 V 3.414532 4.722449 110 V 3.422702 4.843764 111 V 3.509163 4.936074 112 V 3.619790 5.376624 113 V 3.662937 5.262544 114 V 3.868511 7.271119 115 V 4.075144 6.017127 116 V 4.383910 10.061663 117 V 4.417240 10.158344 118 V 4.610766 10.126996 119 V 4.681751 9.930497 120 V 4.951254 10.037977 Total kinetic energy from orbitals= 2.169325203612D+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 mo Storage needed: 43764 in NPA, 58119 in NBO (1703935184 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 0.04275 3 C 1 S Ryd( 3S) 0.00058 1.38068 4 C 1 S Ryd( 4S) 0.00004 4.23445 5 C 1 px Val( 2p) 1.12951 0.16050 6 C 1 px Ryd( 3p) 0.00524 1.14754 7 C 1 py Val( 2p) 1.11634 0.16482 8 C 1 py Ryd( 3p) 0.00454 1.01619 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 1.30840 19 C 2 S Ryd( 4S) 0.00004 4.34153 20 C 2 px Val( 2p) 1.07121 0.16909 21 C 2 px Ryd( 3p) 0.00441 0.88770 22 C 2 py Val( 2p) 1.16262 0.15609 23 C 2 py Ryd( 3p) 0.00431 1.31015 24 C 2 pz Val( 2p) 1.14597 0.09998 25 C 2 pz Ryd( 3p) 0.00209 0.81848 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 2.53534 31 C 3 S Cor( 1S) 1.99910 -9.83439 32 C 3 S Val( 2S) 0.94983 0.04275 33 C 3 S Ryd( 3S) 0.00058 1.38067 34 C 3 S Ryd( 4S) 0.00004 4.23447 35 C 3 px Val( 2p) 1.12951 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 2.77021 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 2.66425 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) 1.04973 0.00462 48 C 4 S Ryd( 3S) 0.00099 1.34731 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 1.33847 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) 1.09418 0.11691 55 C 4 pz Ryd( 3p) 0.00078 0.85678 56 C 4 dxy Ryd( 3d) 0.00038 2.68965 57 C 4 dxz Ryd( 3d) 0.00006 2.13397 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) 1.04973 0.00462 63 C 5 S Ryd( 3S) 0.00099 1.34728 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 1.33840 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) 1.09415 0.11691 70 C 5 pz Ryd( 3p) 0.00078 0.85678 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 2.16624 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 0.76081 78 H 6 px Ryd( 2p) 0.00033 3.04771 79 H 6 py Ryd( 2p) 0.00017 2.85374 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 3.19826 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 3.04765 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 0.79825 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 0.79825 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 1.21394 104 B 11 S Ryd( 4S) 0.00020 3.13906 105 B 11 px Val( 2p) 0.69901 0.36615 106 B 11 px Ryd( 3p) 0.00377 0.66686 107 B 11 py Val( 2p) 0.83920 0.39625 108 B 11 py Ryd( 3p) 0.00309 0.81623 109 B 11 pz Val( 2p) 0.57070 0.23023 110 B 11 pz Ryd( 3p) 0.00183 0.68198 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 2.32709 115 B 11 dz2 Ryd( 3d) 0.00033 2.07420 116 H 12 S Val( 1S) 1.09609 0.20709 117 H 12 S Ryd( 2S) 0.00012 0.93834 118 H 12 px Ryd( 2p) 0.00001 2.60747 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 4.23709 0.01412 6.25032 C 2 -0.33993 1.99907 4.32702 0.01384 6.33993 C 3 -0.25031 1.99910 4.23708 0.01413 6.25031 C 4 -0.58821 1.99901 4.57741 0.01178 6.58821 C 5 -0.58817 1.99901 4.57738 0.01178 6.58817 H 6 0.17902 0.00000 0.81835 0.00263 0.82098 H 7 0.18565 0.00000 0.81235 0.00200 0.81435 H 8 0.17902 0.00000 0.81835 0.00263 0.82098 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 0.20199 1.99906 2.78733 0.01162 4.79801 H 12 -0.09663 0.00000 1.09609 0.00053 1.09663 ======================================================================= * Total * -1.00000 11.99436 29.91624 0.08941 42.00000 Natural Population -------------------------------------------------------- Core 11.99436 ( 99.9530% of 12) Valence 29.91624 ( 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( 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 39.10619 2.89381 6 12 0 3 3 3 0.49 2(2) 1.90 39.10619 2.89381 6 12 0 3 3 3 0.49 3(1) 1.80 39.10619 2.89381 6 12 0 3 3 3 0.49 4(2) 1.80 39.10619 2.89381 6 12 0 3 3 3 0.49 5(1) 1.70 40.45428 1.54572 6 14 0 1 1 3 0.40 6(2) 1.70 40.37204 1.62796 6 14 0 1 1 3 0.49 7(3) 1.70 40.37191 1.62809 6 14 0 1 1 3 0.49 8(4) 1.70 40.45428 1.54572 6 14 0 1 1 3 0.40 9(1) 1.60 40.45428 1.54572 6 14 0 1 1 3 0.40 10(2) 1.60 40.37204 1.62796 6 14 0 1 1 3 0.49 11(3) 1.60 40.37191 1.62809 6 14 0 1 1 3 0.49 12(4) 1.60 40.45428 1.54572 6 14 0 1 1 3 0.40 13(1) 1.50 40.45428 1.54572 6 14 0 1 1 3 0.40 14(2) 1.50 40.37204 1.62796 6 14 0 1 1 3 0.49 15(3) 1.50 40.37191 1.62809 6 14 0 1 1 3 0.49 16(4) 1.50 40.45428 1.54572 6 14 0 1 1 3 0.40 17(1) 1.70 40.45428 1.54572 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 28.45990 ( 94.866% of 30) ================== ============================ Total Lewis 40.45428 ( 96.320% of 42) ----------------------------------------------------- Valence non-Lewis 1.48651 ( 3.539% of 42) Rydberg non-Lewis 0.05921 ( 0.141% of 42) ================== ============================ Total non-Lewis 1.54572 ( 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 -0.6875 -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( 32.48%)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. (1.76865) 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( 73.09%)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. (1.76861) 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 ( 66.70%) 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 -0.0294 0.4522 0.0090 0.0000 0.0000 0.0059 0.0000 0.0000 0.0041 -0.0057 ( 33.30%) 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 ( 66.70%) 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 -0.0294 -0.4521 -0.0090 0.0000 0.0000 0.0058 0.0000 0.0000 -0.0041 0.0057 ( 33.30%) 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. (0.57256) 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 -0.8880 0.0213 0.3603 0.0000 0.0000 -0.2692 0.0000 0.0000 0.0807 -0.0400 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 -0.3687 0.0292 -0.9170 0.0000 0.0000 -0.0510 0.0000 0.0000 -0.1321 0.0024 25. (0.00098) RY*( 3) C 1 s( 0.00%)p 1.00( 2.47%)d39.43( 97.53%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.1564 0.0000 0.4823 0.8618 0.0000 0.0000 26. (0.00045) RY*( 4) C 1 s( 0.00%)p 1.00( 87.15%)d 0.15( 12.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0143 0.9334 0.0000 -0.2126 0.2886 0.0000 0.0000 27. (0.00030) RY*( 5) C 1 s( 86.35%)p 0.01( 1.00%)d 0.15( 12.65%) 0.0000 0.0021 0.9230 0.1071 -0.0215 0.0852 0.0025 0.0475 0.0000 0.0000 -0.3028 0.0000 0.0001 -0.1830 0.0362 28. (0.00013) RY*( 6) C 1 s( 11.02%)p 0.19( 2.10%)d 7.88( 86.88%) 0.0000 0.0035 0.3290 0.0438 0.0102 -0.1207 0.0206 -0.0768 0.0000 0.0000 0.5100 0.0000 0.0000 0.7773 0.0675 29. (0.00005) RY*( 7) C 1 s( 64.80%)p 0.00( 0.02%)d 0.54( 35.18%) 30. (0.00001) RY*( 8) C 1 s( 2.30%)p 3.12( 7.17%)d39.36( 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 0.0033 0.0000 -0.0001 0.0219 0.9642 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2617 -0.0336 34. (0.00250) RY*( 2) C 2 s( 0.00%)p 1.00( 97.79%)d 0.02( 2.21%) 0.0000 0.0000 0.0000 0.0000 -0.0429 0.9879 0.0000 0.0001 0.0000 0.0000 -0.1487 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 0.0252 0.9689 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 0.1204 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( 58.43%)p 0.00( 0.07%)d 0.71( 41.50%) 40. (0.00001) RY*( 8) C 2 s( 2.92%)p 2.33( 6.78%)d30.98( 90.31%) 41. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 6.06%)d15.50( 93.94%) 42. (0.00001) RY*(10) C 2 s( 39.90%)p 0.00( 0.08%)d 1.50( 60.02%) 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 0.3604 0.0000 0.0000 0.2692 0.0000 0.0000 0.0806 -0.0400 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 0.3688 0.0292 -0.9169 0.0000 0.0000 0.0509 0.0000 0.0000 -0.1321 0.0024 45. (0.00098) RY*( 3) C 3 s( 0.00%)p 1.00( 2.47%)d39.43( 97.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.1564 0.0000 -0.4824 0.8617 0.0000 0.0000 46. (0.00045) RY*( 4) C 3 s( 0.00%)p 1.00( 87.15%)d 0.15( 12.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0143 0.9334 0.0000 0.2125 0.2887 0.0000 0.0000 47. (0.00030) RY*( 5) C 3 s( 86.35%)p 0.01( 1.00%)d 0.15( 12.65%) 0.0000 0.0021 0.9230 0.1071 0.0215 -0.0852 0.0025 0.0475 0.0000 0.0000 0.3028 0.0000 0.0001 -0.1832 0.0362 48. (0.00013) RY*( 6) C 3 s( 11.02%)p 0.19( 2.10%)d 7.88( 86.88%) 0.0000 0.0035 0.3290 0.0439 -0.0102 0.1208 0.0206 -0.0768 0.0000 0.0000 -0.5097 0.0000 0.0000 0.7774 0.0675 49. (0.00005) RY*( 7) C 3 s( 64.80%)p 0.00( 0.02%)d 0.54( 35.18%) 50. (0.00001) RY*( 8) C 3 s( 2.30%)p 3.12( 7.17%)d39.37( 90.53%) 51. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 10.41%)d 8.61( 89.59%) 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%)d11.55( 5.48%) 0.0000 -0.0332 0.0603 0.0029 -0.0221 -0.9657 0.0124 -0.0853 0.0000 0.0000 0.2205 0.0000 0.0000 -0.0767 0.0159 54. (0.00205) RY*( 2) C 4 s( 1.81%)p52.50( 95.27%)d 1.60( 2.91%) 0.0000 0.0085 0.1310 -0.0303 -0.0034 -0.0520 -0.0342 0.9741 0.0000 0.0000 0.0604 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( 88.58%)p 0.01( 0.64%)d 0.12( 10.78%) 0.0000 0.0008 0.9314 -0.1353 -0.0073 0.0034 -0.0234 -0.0759 0.0000 0.0000 -0.1675 0.0000 0.0000 0.2644 -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%)d94.90( 97.47%) 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%)d68.70( 98.42%) 61. (0.00001) RY*( 9) C 4 s( 7.00%)p 1.19( 8.36%)d12.09( 84.64%) 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%)d11.56( 5.48%) 0.0000 -0.0332 0.0602 0.0029 0.0221 0.9657 0.0124 -0.0850 0.0000 0.0000 -0.2205 0.0000 0.0000 -0.0767 0.0160 64. (0.00205) RY*( 2) C 5 s( 1.82%)p52.47( 95.27%)d 1.60( 2.91%) 0.0000 0.0085 0.1310 -0.0303 0.0034 0.0518 -0.0342 0.9741 0.0000 0.0000 -0.0604 0.0000 0.0000 -0.1595 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 0.8372 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( 10.79%) 0.0000 0.0008 0.9314 -0.1353 0.0073 -0.0033 -0.0234 -0.0759 0.0000 0.0000 0.1674 0.0000 0.0000 0.2645 -0.0993 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%)d94.53( 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%)d68.70( 98.42%) 71. (0.00001) RY*( 9) C 5 s( 7.00%)p 1.19( 8.36%)d12.09( 84.64%) 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%)p27.22( 90.56%)d 1.84( 6.12%) 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 0.2444 0.0377 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( 1.65%)d 0.05( 4.93%) 0.0000 0.0027 0.9126 0.3182 0.0000 0.0000 -0.0134 -0.1279 0.0000 0.0001 -0.0001 0.0001 0.0000 -0.2221 0.0037 96. (0.00022) RY*( 4) B 11 s( 0.00%)p 1.00( 85.68%)d 0.17( 14.32%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0419 0.9247 0.0000 0.0000 -0.3784 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( 5.88%) 0.0000 0.0025 -0.3170 0.9168 0.0000 0.0000 0.0113 -0.0109 0.0000 0.0000 0.0001 0.0000 0.0000 0.0207 0.2416 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( 7.00%)d27.46( 89.74%) 101. (0.00000) RY*( 9) B 11 s( 0.00%)p 1.00( 14.36%)d 5.96( 85.64%) 102. (0.00001) RY*(10) B 11 s( 5.93%)p 0.14( 0.84%)d15.71( 93.23%) 103. (0.00012) RY*( 1) H 12 s( 99.90%)p 0.00( 0.10%) -0.0007 0.9995 0.0001 -0.0312 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 -0.6875 -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( 32.48%)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( 73.09%)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. (0.36768) 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 ( 33.30%) 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 0.0294 -0.4522 -0.0090 0.0000 0.0000 -0.0059 0.0000 0.0000 -0.0041 0.0057 ( 66.70%) -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 ( 33.30%) 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 0.0294 0.4521 0.0090 0.0000 0.0000 -0.0058 0.0000 0.0000 0.0041 -0.0057 ( 66.70%) -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 2.32 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 2.07 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 10.72 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 10.72 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 5 174.68 0.02 0.086 22. LP*( 1) B 11 /114. BD*( 2) C 3 - C 4 174.76 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 1.76865 -0.02909 21(v),22(v),35(v),96(v) 109(g) 4. BD ( 1) C 1 - H 6 1.98569 -0.31410 111(v),119(v),33(v),63(v) 108(g) 5. BD ( 1) C 2 - C 3 1.97970 -0.46985 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 1.76861 -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 -0.28870 111(v),117(g),43(v),119(v) 93(v),113(g) 11. BD ( 1) C 4 - B 11 1.96998 -0.31774 113(g),115(v),118(v),116(g) 44(v),43(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 -0.17221 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 0.57256 0.22263 114(v),109(v),96(g),57(v) 67(v) 23. RY*( 1) C 1 0.00520 1.41804 24. RY*( 2) C 1 0.00313 0.93087 25. RY*( 3) C 1 0.00098 2.12643 26. RY*( 4) C 1 0.00045 0.96113 27. RY*( 5) C 1 0.00030 1.40610 28. RY*( 6) C 1 0.00013 2.44352 29. RY*( 7) C 1 0.00005 3.88143 30. RY*( 8) C 1 0.00001 2.59383 31. RY*( 9) C 1 0.00000 1.99310 32. RY*( 10) C 1 0.00001 3.06290 33. RY*( 1) C 2 0.00435 1.45193 34. RY*( 2) C 2 0.00250 0.91425 35. RY*( 3) C 2 0.00126 0.88093 36. RY*( 4) C 2 0.00052 2.15635 37. RY*( 5) C 2 0.00036 1.23247 38. RY*( 6) C 2 0.00012 2.60793 39. RY*( 7) C 2 0.00005 3.75978 40. RY*( 8) C 2 0.00001 2.64401 41. RY*( 9) C 2 0.00000 2.05216 42. RY*( 10) C 2 0.00001 3.18406 43. RY*( 1) C 3 0.00520 1.41801 44. RY*( 2) C 3 0.00313 0.93088 45. RY*( 3) C 3 0.00098 2.12642 46. RY*( 4) C 3 0.00045 0.96114 47. RY*( 5) C 3 0.00030 1.40613 48. RY*( 6) C 3 0.00013 2.44346 49. RY*( 7) C 3 0.00005 3.88148 50. RY*( 8) C 3 0.00001 2.59387 51. RY*( 9) C 3 0.00000 1.99310 52. RY*( 10) C 3 0.00001 3.06288 53. RY*( 1) C 4 0.00345 1.46807 54. RY*( 2) C 4 0.00205 1.07563 55. RY*( 3) C 4 0.00089 1.23460 56. RY*( 4) C 4 0.00017 1.62103 57. RY*( 5) C 4 0.00006 1.93688 58. RY*( 6) C 4 0.00006 2.61672 59. RY*( 7) C 4 0.00001 4.46522 60. RY*( 8) C 4 0.00001 2.47223 61. RY*( 9) C 4 0.00001 2.49226 62. RY*( 10) C 4 0.00000 1.98550 63. RY*( 1) C 5 0.00345 1.46806 64. RY*( 2) C 5 0.00205 1.07559 65. RY*( 3) C 5 0.00089 1.23459 66. RY*( 4) C 5 0.00017 1.62108 67. RY*( 5) C 5 0.00006 1.93686 68. RY*( 6) C 5 0.00006 2.61666 69. RY*( 7) C 5 0.00001 4.46519 70. RY*( 8) C 5 0.00001 2.47219 71. RY*( 9) C 5 0.00001 2.49228 72. RY*( 10) C 5 0.00000 1.98551 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 3.18110 77. RY*( 1) H 7 0.00131 0.75720 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 3.18628 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 0.83114 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 0.83115 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 0.90951 94. RY*( 2) B 11 0.00208 0.64595 95. RY*( 3) B 11 0.00025 0.87189 96. RY*( 4) B 11 0.00022 0.81874 97. RY*( 5) B 11 0.00022 1.75823 98. RY*( 6) B 11 0.00013 3.59312 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 1.59055 102. RY*( 10) B 11 0.00001 2.04805 103. RY*( 1) H 12 0.00012 0.94518 104. RY*( 2) H 12 0.00004 2.43435 105. RY*( 3) H 12 0.00001 3.11538 106. RY*( 4) H 12 0.00001 2.60747 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 0.36768 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 0.74535 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 0.69033 ------------------------------- Total Lewis 40.45428 ( 96.3197%) Valence non-Lewis 1.48651 ( 3.5393%) Rydberg non-Lewis 0.05921 ( 0.1410%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 -1.00000 1\1\GINC-CX1-14-33-1\SP\RB3LYP\6-31G(d,p)\C5H6B1(1-)\SCAN-USER-1\22-Ja n-2013\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\borata benzene mo\\-1,1\C,0,-1.2198816,-0.67690831,0.00001009\C,0,-0.0001211, -1.37462317,-0.0000204\C,0,1.21973591,-0.67714128,0.0000229\C,0,1.2781 7479,0.72059667,0.00000263\C,0,-1.27804519,0.72081254,0.0000049\H,0,-2 .14166214,-1.27128597,0.00001406\H,0,-0.000243,-2.46625136,-0.00005821 \H,0,2.14143065,-1.27165223,0.00000607\H,0,2.28315329,1.15980794,-0.00 000707\H,0,-2.28291096,1.16028254,0.00001889\B,0,0.00016426,1.53217792 ,-0.00001004\H,0,0.00023406,2.75179075,-0.00004417\\Version=EM64L-G09R evC.01\State=1-A\HF=-219.0205293\RMSD=8.187e-09\Dipole=-0.0001249,-1.1 210043,0.0000012\Quadrupole=1.0528196,-3.5002411,2.4474215,-0.0005177, -0.0000319,0.0000903\PG=C01 [X(C5H6B1)]\\@ HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 14:49:39 2013.