Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69544/Gau-9608.inp -scrdir=/home/scan-user-1/run/69544/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 9609. 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 21-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3654942.cx1b/rwf --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Charge = -1 Multiplicity = 1 Symbolic Z-Matrix: C 0. 1.27747 -0.72067 C 0. 1.21978 0.67703 C 0. 0. 1.3749 C 0. -1.21978 0.67703 C 0. -1.27747 -0.72067 H 0. 2.28282 -1.15958 H 0. 2.14181 1.27098 H 0. 0. 2.46655 H 0. -2.14181 1.27098 H 0. -2.28282 -1.15958 H 0. 0. -2.75129 B 0. 0. -1.53277 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.277469 -0.720666 2 6 0 0.000000 1.219784 0.677034 3 6 0 0.000000 0.000000 1.374895 4 6 0 0.000000 -1.219784 0.677034 5 6 0 0.000000 -1.277469 -0.720666 6 1 0 0.000000 2.282823 -1.159578 7 1 0 0.000000 2.141811 1.270981 8 1 0 0.000000 0.000000 2.466547 9 1 0 0.000000 -2.141811 1.270981 10 1 0 0.000000 -2.282823 -1.159578 11 1 0 0.000000 0.000000 -2.751285 12 5 0 0.000000 0.000000 -1.532772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398890 0.000000 3 C 2.454242 1.405305 0.000000 4 C 2.861789 2.439568 1.405305 0.000000 5 C 2.554938 2.861789 2.454242 1.398890 0.000000 6 H 1.096987 2.122073 3.410987 3.954921 3.587244 7 H 2.171116 1.096771 2.144330 3.413663 3.957036 8 H 3.433694 2.165694 1.091652 2.165694 3.433694 9 H 3.957036 3.413663 2.144330 1.096771 2.171116 10 H 3.587244 3.954921 3.410987 2.122073 1.096987 11 H 2.399029 3.638852 4.126180 3.638852 2.399029 12 B 1.513751 2.524107 2.907667 2.524107 1.513751 6 7 8 9 10 6 H 0.000000 7 H 2.434646 0.000000 8 H 4.284864 2.452903 0.000000 9 H 5.048267 4.283622 2.452903 0.000000 10 H 4.565646 5.048267 4.284864 2.434646 0.000000 11 H 2.782950 4.556970 5.217832 4.556970 2.782950 12 B 2.313127 3.528227 3.999319 3.528227 2.313127 11 12 11 H 0.000000 12 B 1.218513 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.277469 -0.720666 2 6 0 0.000000 1.219784 0.677034 3 6 0 0.000000 0.000000 1.374895 4 6 0 0.000000 -1.219784 0.677034 5 6 0 0.000000 -1.277469 -0.720666 6 1 0 0.000000 2.282823 -1.159578 7 1 0 0.000000 2.141811 1.270981 8 1 0 0.000000 0.000000 2.466547 9 1 0 0.000000 -2.141811 1.270981 10 1 0 0.000000 -2.282823 -1.159578 11 1 0 0.000000 0.000000 -2.751285 12 5 0 0.000000 0.000000 -1.532772 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104530 5.3408150 2.7121540 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 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 188.3732635499 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 52 12 18 38 NBsUse= 120 1.00D-06 NBFU= 52 12 18 38 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 (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. 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=27463255. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020529795 A.U. after 13 cycles Convg = 0.8056D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -9.98369 -9.98368 -9.97446 -9.94513 -9.94512 Alpha occ. eigenvalues -- -6.47347 -0.60434 -0.51956 -0.46080 -0.36650 Alpha occ. eigenvalues -- -0.32174 -0.28940 -0.20944 -0.20375 -0.18988 Alpha occ. eigenvalues -- -0.16871 -0.13208 -0.09171 -0.08388 -0.03493 Alpha occ. eigenvalues -- 0.01093 Alpha virt. eigenvalues -- 0.21469 0.23249 0.26833 0.31515 0.33505 Alpha virt. eigenvalues -- 0.35290 0.35787 0.37027 0.41017 0.45214 Alpha virt. eigenvalues -- 0.48963 0.50936 0.51657 0.61205 0.61753 Alpha virt. eigenvalues -- 0.67918 0.69095 0.73828 0.76097 0.78817 Alpha virt. eigenvalues -- 0.80228 0.80421 0.81753 0.82602 0.83743 Alpha virt. eigenvalues -- 0.85615 0.86862 0.93698 0.98932 1.00632 Alpha virt. eigenvalues -- 1.01162 1.03225 1.03475 1.05596 1.11342 Alpha virt. eigenvalues -- 1.13403 1.16343 1.18817 1.26624 1.28278 Alpha virt. eigenvalues -- 1.30655 1.39455 1.39743 1.40915 1.48842 Alpha virt. eigenvalues -- 1.55973 1.58331 1.61771 1.62215 1.63741 Alpha virt. eigenvalues -- 1.75572 1.84679 1.86780 2.00385 2.06996 Alpha virt. eigenvalues -- 2.07252 2.08976 2.11647 2.11754 2.15284 Alpha virt. eigenvalues -- 2.18609 2.20395 2.28185 2.36371 2.45646 Alpha virt. eigenvalues -- 2.48158 2.50336 2.52033 2.52996 2.53629 Alpha virt. eigenvalues -- 2.58812 2.59224 2.60336 2.66664 2.66837 Alpha virt. eigenvalues -- 2.67677 2.73899 2.74820 2.77916 2.81005 Alpha virt. eigenvalues -- 2.88050 2.91968 2.93075 3.13357 3.19430 Alpha virt. eigenvalues -- 3.24210 3.31679 3.41436 3.42267 3.50918 Alpha virt. eigenvalues -- 3.62028 3.66262 3.86819 4.07536 4.38381 Alpha virt. eigenvalues -- 4.41717 4.61098 4.68170 4.95137 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -9.98369 -9.98368 -9.97446 -9.94513 -9.94512 1 1 C 1S 0.00477 0.00481 -0.00017 0.70220 0.70204 2 2S 0.00006 -0.00001 0.00018 0.03561 0.03490 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00001 -0.00003 0.00029 0.00036 5 2PZ -0.00017 -0.00024 -0.00003 0.00034 0.00018 6 3S 0.00255 0.00307 -0.00395 -0.01900 -0.01011 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00008 -0.00042 0.00167 0.00462 0.00073 9 3PZ 0.00137 0.00196 -0.00113 -0.00334 0.00021 10 4XX -0.00010 -0.00011 0.00007 -0.00643 -0.00666 11 4YY -0.00022 -0.00021 0.00009 -0.00609 -0.00635 12 4ZZ -0.00031 -0.00030 0.00013 -0.00619 -0.00628 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00003 -0.00003 -0.00003 -0.00013 -0.00008 16 2 C 1S 0.70148 0.70202 -0.02760 -0.00505 -0.00505 17 2S 0.03470 0.03487 -0.00191 -0.00072 -0.00039 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00011 0.00002 0.00027 -0.00001 -0.00005 20 2PZ 0.00010 0.00016 -0.00014 0.00025 0.00030 21 3S -0.01134 -0.01065 0.00830 0.00895 0.00246 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00158 0.00123 -0.00370 -0.00251 -0.00016 24 3PZ 0.00089 0.00101 -0.00068 -0.00360 -0.00082 25 4XX -0.00671 -0.00668 0.00008 -0.00012 0.00000 26 4YY -0.00630 -0.00642 -0.00012 -0.00007 -0.00011 27 4ZZ -0.00633 -0.00641 -0.00007 -0.00030 -0.00040 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00002 0.00004 0.00011 0.00006 0.00005 31 3 C 1S 0.03846 0.00000 0.99209 0.00012 0.00000 32 2S 0.00133 0.00000 0.04953 0.00022 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00038 0.00000 0.00000 0.00002 35 2PZ 0.00027 0.00000 0.00009 0.00000 0.00000 36 3S 0.00698 0.00000 -0.01833 -0.00513 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00190 0.00000 0.00000 -0.00015 39 3PZ -0.00279 0.00000 0.00443 0.00355 0.00000 40 4XX -0.00059 0.00000 -0.00944 0.00007 0.00000 41 4YY -0.00103 0.00000 -0.00906 0.00014 0.00000 42 4ZZ -0.00077 0.00000 -0.00898 0.00011 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00013 0.00000 0.00000 -0.00007 46 4 C 1S 0.70148 -0.70202 -0.02760 -0.00505 0.00505 47 2S 0.03470 -0.03487 -0.00191 -0.00072 0.00039 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00011 0.00002 -0.00027 0.00001 -0.00005 50 2PZ 0.00010 -0.00016 -0.00014 0.00025 -0.00030 51 3S -0.01134 0.01065 0.00830 0.00895 -0.00246 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00158 0.00123 0.00370 0.00251 -0.00016 54 3PZ 0.00089 -0.00101 -0.00068 -0.00360 0.00082 55 4XX -0.00671 0.00668 0.00008 -0.00012 0.00000 56 4YY -0.00630 0.00642 -0.00012 -0.00007 0.00011 57 4ZZ -0.00633 0.00641 -0.00007 -0.00030 0.00040 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00002 0.00004 -0.00011 -0.00006 0.00005 61 5 C 1S 0.00477 -0.00481 -0.00017 0.70220 -0.70204 62 2S 0.00006 0.00001 0.00018 0.03561 -0.03490 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00001 0.00003 -0.00029 0.00036 65 2PZ -0.00017 0.00024 -0.00003 0.00034 -0.00018 66 3S 0.00255 -0.00307 -0.00395 -0.01900 0.01011 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.00008 -0.00042 -0.00167 -0.00462 0.00073 69 3PZ 0.00137 -0.00196 -0.00113 -0.00334 -0.00021 70 4XX -0.00010 0.00011 0.00007 -0.00643 0.00666 71 4YY -0.00022 0.00021 0.00009 -0.00609 0.00635 72 4ZZ -0.00031 0.00030 0.00013 -0.00619 0.00628 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00003 -0.00003 0.00003 0.00013 -0.00008 76 6 H 1S -0.00004 0.00002 -0.00005 -0.00056 -0.00032 77 2S -0.00002 0.00018 -0.00026 0.00031 0.00115 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY -0.00005 -0.00006 0.00001 0.00030 0.00026 80 3PZ 0.00001 0.00000 0.00004 -0.00010 -0.00014 81 7 H 1S -0.00039 -0.00038 0.00004 0.00001 -0.00003 82 2S 0.00109 0.00093 0.00063 0.00083 -0.00001 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00019 0.00022 -0.00007 -0.00004 -0.00004 85 3PZ 0.00014 0.00011 -0.00004 0.00001 -0.00004 86 8 H 1S -0.00002 0.00000 -0.00062 -0.00015 0.00000 87 2S 0.00055 0.00000 0.00090 -0.00072 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 -0.00001 0.00000 0.00000 0.00002 90 3PZ -0.00010 0.00000 0.00033 -0.00001 0.00000 91 9 H 1S -0.00039 0.00038 0.00004 0.00001 0.00003 92 2S 0.00109 -0.00093 0.00063 0.00083 0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY -0.00019 0.00022 0.00007 0.00004 -0.00004 95 3PZ 0.00014 -0.00011 -0.00004 0.00001 0.00004 96 10 H 1S -0.00004 -0.00002 -0.00005 -0.00056 0.00032 97 2S -0.00002 -0.00018 -0.00026 0.00031 -0.00115 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00005 -0.00006 -0.00001 -0.00030 0.00026 100 3PZ 0.00001 0.00000 0.00004 -0.00010 0.00014 101 11 H 1S -0.00007 0.00000 -0.00004 -0.00019 0.00000 102 2S 0.00093 0.00000 0.00102 0.00306 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00014 105 3PZ 0.00001 0.00000 -0.00001 -0.00002 0.00000 106 12 B 1S -0.00007 0.00000 0.00002 0.00000 0.00000 107 2S -0.00057 0.00000 0.00005 -0.00039 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 -0.00010 0.00000 0.00000 -0.00016 110 2PZ -0.00020 0.00000 0.00010 0.00013 0.00000 111 3S 0.00090 0.00000 0.00223 0.01116 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00071 0.00000 0.00000 0.00307 114 3PZ 0.00152 0.00000 0.00243 0.00890 0.00000 115 4XX -0.00015 0.00000 -0.00001 -0.00011 0.00000 116 4YY 0.00012 0.00000 0.00010 -0.00019 0.00000 117 4ZZ 0.00014 0.00000 0.00011 0.00020 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00004 0.00000 0.00000 -0.00018 6 7 8 9 10 (A1)--O (A1)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -6.47347 -0.60434 -0.51956 -0.46080 -0.36650 1 1 C 1S -0.00019 -0.06742 -0.09915 0.10988 0.09911 2 2S 0.00030 0.12444 0.18931 -0.21237 -0.19819 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00012 -0.01356 0.02338 -0.00759 -0.04765 5 2PZ 0.00012 0.05855 0.07767 -0.01171 0.05198 6 3S -0.00659 0.09600 0.14410 -0.17386 -0.16128 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00648 -0.00725 0.00961 -0.00798 -0.03230 9 3PZ -0.00227 0.01079 0.01244 -0.00071 0.01557 10 4XX 0.00024 -0.00747 -0.00990 0.00956 0.00740 11 4YY -0.00004 -0.00306 -0.00605 0.00091 0.00000 12 4ZZ -0.00023 0.00472 0.00529 0.00324 0.00846 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00015 -0.00131 -0.00042 -0.00130 0.00147 16 2 C 1S -0.00010 -0.11459 -0.12306 -0.00133 -0.07108 17 2S -0.00072 0.22053 0.24207 0.00272 0.14798 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00013 -0.05967 0.02025 -0.07704 -0.01263 20 2PZ -0.00006 -0.00500 -0.04541 0.15012 0.16791 21 3S 0.00858 0.14275 0.18091 0.01043 0.11212 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00671 -0.00387 0.01174 -0.02053 0.01541 24 3PZ -0.00257 0.00373 -0.00200 0.03262 0.05074 25 4XX -0.00018 -0.01260 -0.01221 -0.00028 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0.00000 91 92 93 94 95 91 9 H 1S 0.22498 92 2S 0.15712 0.29613 93 3PX 0.00000 0.00000 0.00023 94 3PY 0.00000 0.00000 0.00000 0.00040 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 96 10 H 1S -0.00002 -0.00171 0.00000 0.00000 0.00000 97 2S -0.00159 -0.01259 0.00000 0.00000 -0.00006 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 -0.00011 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00019 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 0.00030 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00061 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00064 0.00000 0.00000 0.00000 111 3S 0.00019 0.00299 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00028 0.00322 0.00000 0.00000 -0.00001 114 3PZ 0.00002 0.00088 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 117 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 96 97 98 99 100 96 10 H 1S 0.22337 97 2S 0.15935 0.29777 98 3PX 0.00000 0.00000 0.00026 99 3PY 0.00000 0.00000 0.00000 0.00046 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00029 101 11 H 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 102 2S -0.00053 -0.00170 0.00000 -0.00002 -0.00001 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00026 0.00000 0.00000 0.00000 107 2S -0.00025 -0.00471 0.00000 0.00002 0.00000 108 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 109 2PY -0.00103 -0.01652 0.00000 0.00012 0.00002 110 2PZ -0.00005 -0.00089 0.00000 0.00000 0.00000 111 3S -0.00299 -0.01464 0.00000 0.00002 0.00002 112 3PX 0.00000 0.00000 0.00012 0.00000 0.00000 113 3PY -0.00221 -0.01549 0.00000 0.00018 0.00005 114 3PZ -0.00070 -0.00203 0.00000 -0.00002 -0.00001 115 4XX 0.00000 0.00005 0.00000 0.00000 0.00000 116 4YY 0.00010 0.00058 0.00000 0.00001 0.00000 117 4ZZ -0.00001 -0.00036 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ -0.00002 -0.00022 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 H 1S 0.20565 102 2S 0.18119 0.38914 103 3PX 0.00000 0.00000 0.00006 104 3PY 0.00000 0.00000 0.00000 0.00004 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00033 106 12 B 1S -0.00163 -0.00436 0.00000 0.00000 -0.00012 107 2S 0.02208 0.03355 0.00000 0.00000 0.00119 108 2PX 0.00000 0.00000 0.00039 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00046 0.00000 110 2PZ 0.07927 0.10883 0.00000 0.00000 0.00205 111 3S 0.01007 -0.00308 0.00000 0.00000 0.00038 112 3PX 0.00000 0.00000 0.00038 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00021 0.00000 114 3PZ 0.02350 0.04146 0.00000 0.00000 0.00006 115 4XX -0.00030 -0.00100 0.00000 0.00000 -0.00002 116 4YY -0.00083 -0.00539 0.00000 0.00000 -0.00002 117 4ZZ 0.00546 0.00821 0.00000 0.00000 0.00017 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 -0.00003 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00000 106 107 108 109 110 106 12 B 1S 2.04676 107 2S -0.00109 0.18417 108 2PX 0.00000 0.00000 0.13309 109 2PY 0.00000 0.00000 0.00000 0.30307 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.28269 111 3S -0.02232 0.12940 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.06906 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.07388 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.04071 115 4XX -0.00143 -0.00575 0.00000 0.00000 0.00000 116 4YY -0.00184 0.00210 0.00000 0.00000 0.00000 117 4ZZ -0.00192 0.00266 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.15320 112 3PX 0.00000 0.09268 113 3PY 0.00000 0.00000 0.05327 114 3PZ 0.00000 0.00000 0.00000 0.02163 115 4XX -0.00327 0.00000 0.00000 0.00000 0.00050 116 4YY 0.00320 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00109 0.00000 0.00000 0.00000 -0.00001 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00137 117 4ZZ -0.00022 0.00132 118 4XY 0.00000 0.00000 0.00037 119 4XZ 0.00000 0.00000 0.00000 0.00030 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00176 Gross orbital populations: 1 1 1 C 1S 1.99220 2 2S 0.70198 3 2PX 0.56414 4 2PY 0.73912 5 2PZ 0.73787 6 3S 0.57520 7 3PX 0.49076 8 3PY 0.15430 9 3PZ 0.16567 10 4XX -0.02167 11 4YY -0.00258 12 4ZZ -0.00162 13 4XY 0.00065 14 4XZ 0.00415 15 4YZ 0.00738 16 2 C 1S 1.99189 17 2S 0.71145 18 2PX 0.57133 19 2PY 0.71732 20 2PZ 0.75676 21 3S 0.49825 22 3PX 0.47032 23 3PY 0.20959 24 3PZ 0.18555 25 4XX -0.02462 26 4YY -0.00306 27 4ZZ -0.00175 28 4XY 0.00320 29 4XZ 0.00662 30 4YZ 0.01552 31 3 C 1S 1.99185 32 2S 0.69918 33 2PX 0.62491 34 2PY 0.74889 35 2PZ 0.70391 36 3S 0.49674 37 3PX 0.51415 38 3PY 0.17475 39 3PZ 0.16418 40 4XX -0.02441 41 4YY 0.00055 42 4ZZ 0.00004 43 4XY 0.00644 44 4XZ 0.00153 45 4YZ 0.01003 46 4 C 1S 1.99189 47 2S 0.71145 48 2PX 0.57133 49 2PY 0.71732 50 2PZ 0.75676 51 3S 0.49825 52 3PX 0.47032 53 3PY 0.20959 54 3PZ 0.18555 55 4XX -0.02462 56 4YY -0.00306 57 4ZZ -0.00175 58 4XY 0.00320 59 4XZ 0.00662 60 4YZ 0.01552 61 5 C 1S 1.99220 62 2S 0.70198 63 2PX 0.56414 64 2PY 0.73912 65 2PZ 0.73787 66 3S 0.57520 67 3PX 0.49076 68 3PY 0.15430 69 3PZ 0.16567 70 4XX -0.02167 71 4YY -0.00258 72 4ZZ -0.00162 73 4XY 0.00065 74 4XZ 0.00415 75 4YZ 0.00738 76 6 H 1S 0.54360 77 2S 0.48390 78 3PX 0.00327 79 3PY 0.00668 80 3PZ 0.00364 81 7 H 1S 0.54556 82 2S 0.46789 83 3PX 0.00302 84 3PY 0.00595 85 3PZ 0.00357 86 8 H 1S 0.54446 87 2S 0.46904 88 3PX 0.00364 89 3PY 0.00203 90 3PZ 0.00744 91 9 H 1S 0.54556 92 2S 0.46789 93 3PX 0.00302 94 3PY 0.00595 95 3PZ 0.00357 96 10 H 1S 0.54360 97 2S 0.48390 98 3PX 0.00327 99 3PY 0.00668 100 3PZ 0.00364 101 11 H 1S 0.52185 102 2S 0.69705 103 3PX 0.00090 104 3PY 0.00075 105 3PZ 0.00415 106 12 B 1S 1.99142 107 2S 0.52327 108 2PX 0.30129 109 2PY 0.63117 110 2PZ 0.59866 111 3S 0.36538 112 3PX 0.30470 113 3PY 0.17356 114 3PZ 0.13829 115 4XX -0.01500 116 4YY 0.01522 117 4ZZ 0.01806 118 4XY 0.00454 119 4XZ 0.00302 120 4YZ 0.01642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.812407 0.574256 -0.037435 -0.031111 -0.011674 0.310596 2 C 0.574256 4.860672 0.528611 -0.039823 -0.031111 -0.043590 3 C -0.037435 0.528611 4.989897 0.528611 -0.037435 0.008782 4 C -0.031111 -0.039823 0.528611 4.860672 0.574256 0.000831 5 C -0.011674 -0.031111 -0.037435 0.574256 4.812407 0.003112 6 H 0.310596 -0.043590 0.008782 0.000831 0.003112 0.840844 7 H -0.052630 0.322528 -0.070240 0.007298 0.000211 -0.016094 8 H 0.006209 -0.054934 0.339877 -0.054934 0.006209 -0.000283 9 H 0.000211 0.007298 -0.070240 0.322528 -0.052630 0.000018 10 H 0.003112 0.000831 0.008782 -0.043590 0.310596 -0.000154 11 H -0.026246 0.001131 0.001585 0.001131 -0.026246 -0.002399 12 B 0.559847 -0.017502 -0.078069 -0.017502 0.559847 -0.060570 7 8 9 10 11 12 1 C -0.052630 0.006209 0.000211 0.003112 -0.026246 0.559847 2 C 0.322528 -0.054934 0.007298 0.000831 0.001131 -0.017502 3 C -0.070240 0.339877 -0.070240 0.008782 0.001585 -0.078069 4 C 0.007298 -0.054934 0.322528 -0.043590 0.001131 -0.017502 5 C 0.000211 0.006209 -0.052630 0.310596 -0.026246 0.559847 6 H -0.016094 -0.000283 0.000018 -0.000154 -0.002399 -0.060570 7 H 0.836211 -0.009965 -0.000270 0.000018 -0.000189 0.009115 8 H -0.009965 0.803978 -0.009965 -0.000283 0.000012 0.000678 9 H -0.000270 -0.009965 0.836211 -0.016094 -0.000189 0.009115 10 H 0.000018 -0.000283 -0.016094 0.840844 -0.002399 -0.060570 11 H -0.000189 0.000012 -0.000189 -0.002399 0.957601 0.320894 12 B 0.009115 0.000678 0.009115 -0.060570 0.320894 3.844718 Mulliken atomic charges: 1 1 C -0.107543 2 C -0.108368 3 C -0.112725 4 C -0.108368 5 C -0.107543 6 H -0.041093 7 H -0.025993 8 H -0.026597 9 H -0.025993 10 H -0.041093 11 H -0.224687 12 B -0.069999 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148635 2 C -0.134360 3 C -0.139323 4 C -0.134360 5 C -0.148635 12 B -0.294686 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 498.8798 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.8466 Tot= 2.8466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9732 YY= -43.8526 ZZ= -49.9630 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2897 YY= 1.4103 ZZ= -4.7001 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 28.3823 XYY= 0.0000 XXY= 0.0000 XXZ= 2.6200 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6536 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.1656 YYYY= -364.7394 ZZZZ= -431.1157 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.9403 XXZZ= -73.2441 YYZZ= -124.8706 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883732635499D+02 E-N=-8.921782220005D+02 KE= 2.169335887709D+02 Symmetry A1 KE= 1.339790932228D+02 Symmetry A2 KE= 2.150406756366D+00 Symmetry B1 KE= 3.751806574122D+00 Symmetry B2 KE= 7.705228221757D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -9.983694 15.881613 2 (B2)--O -9.983682 15.881911 3 (A1)--O -9.974456 15.881901 4 (A1)--O -9.945130 15.885275 5 (B2)--O -9.945119 15.882190 6 (A1)--O -6.473468 10.794144 7 (A1)--O -0.604341 1.482613 8 (B2)--O -0.519559 1.545424 9 (A1)--O -0.460798 1.456000 10 (B2)--O -0.366505 1.372195 11 (A1)--O -0.321742 1.195471 12 (A1)--O -0.289401 1.007836 13 (A1)--O -0.209444 1.126282 14 (B2)--O -0.203748 1.191400 15 (B2)--O -0.189883 1.357009 16 (A1)--O -0.168712 1.194165 17 (B1)--O -0.132079 0.905952 18 (A1)--O -0.091710 1.084246 19 (B2)--O -0.083879 1.296012 20 (A2)--O -0.034931 1.075203 21 (B1)--O 0.010933 0.969952 22 (A2)--V 0.214693 1.289220 23 (B1)--V 0.232486 1.099882 24 (A1)--V 0.268326 0.888387 25 (B2)--V 0.315154 0.947959 26 (A1)--V 0.335046 0.981605 27 (B2)--V 0.352896 1.100950 28 (A1)--V 0.357867 1.100627 29 (B1)--V 0.370268 1.381840 30 (A1)--V 0.410172 1.125605 31 (B2)--V 0.452141 0.954974 32 (A1)--V 0.489627 1.085114 33 (B2)--V 0.509357 1.511813 34 (A1)--V 0.516569 1.425211 35 (A1)--V 0.612049 1.544349 36 (B2)--V 0.617534 1.446667 37 (B1)--V 0.679182 1.651826 38 (A1)--V 0.690952 1.429130 39 (B2)--V 0.738284 1.921858 40 (B1)--V 0.760966 1.994295 41 (A1)--V 0.788165 1.971401 42 (A2)--V 0.802277 2.084163 43 (A1)--V 0.804205 2.147588 44 (B2)--V 0.817531 2.119453 45 (B2)--V 0.826019 2.290569 46 (A1)--V 0.837428 2.667841 47 (B1)--V 0.856150 2.206509 48 (A2)--V 0.868619 2.260640 49 (B1)--V 0.936983 2.300737 50 (A1)--V 0.989319 2.232048 51 (B2)--V 1.006322 2.606634 52 (A1)--V 1.011619 2.495736 53 (B2)--V 1.032248 2.519629 54 (A1)--V 1.034752 2.495695 55 (A1)--V 1.055959 2.571166 56 (A1)--V 1.113419 2.435675 57 (B2)--V 1.134031 2.827432 58 (B2)--V 1.163427 2.259404 59 (A1)--V 1.188173 2.367817 60 (A1)--V 1.266235 2.037588 61 (B2)--V 1.282776 2.041429 62 (B2)--V 1.306549 2.270143 63 (A1)--V 1.394551 2.305804 64 (A2)--V 1.397434 2.146224 65 (B1)--V 1.409149 2.068019 66 (A1)--V 1.488418 2.376630 67 (B1)--V 1.559728 2.400137 68 (A2)--V 1.583305 2.453356 69 (B2)--V 1.617706 2.466632 70 (A2)--V 1.622148 2.488250 71 (B1)--V 1.637407 2.536635 72 (A1)--V 1.755722 2.535053 73 (B2)--V 1.846794 2.882017 74 (A1)--V 1.867796 2.739680 75 (A1)--V 2.003851 3.011874 76 (A1)--V 2.069957 3.104736 77 (B2)--V 2.072515 3.203727 78 (B1)--V 2.089759 2.872082 79 (B2)--V 2.116468 3.219887 80 (A2)--V 2.117536 2.876472 81 (A1)--V 2.152839 3.228652 82 (A1)--V 2.186087 3.296716 83 (B1)--V 2.203952 2.970459 84 (B2)--V 2.281853 3.355562 85 (A2)--V 2.363710 3.298342 86 (A1)--V 2.456456 3.442828 87 (B2)--V 2.481579 3.436756 88 (B1)--V 2.503357 3.432953 89 (A1)--V 2.520335 3.564081 90 (B1)--V 2.529963 3.128695 91 (B2)--V 2.536285 3.483246 92 (B1)--V 2.588123 3.342668 93 (B2)--V 2.592241 3.316467 94 (A2)--V 2.603359 3.310774 95 (A1)--V 2.666640 3.946207 96 (B2)--V 2.668374 3.774194 97 (A1)--V 2.676765 3.775297 98 (B1)--V 2.738986 3.473719 99 (B2)--V 2.748200 3.775924 100 (A2)--V 2.779161 3.589383 101 (A2)--V 2.810050 3.812795 102 (A1)--V 2.880501 3.957306 103 (B1)--V 2.919682 3.747000 104 (B2)--V 2.930746 4.241321 105 (B2)--V 3.133571 4.237310 106 (A1)--V 3.194303 4.505829 107 (A1)--V 3.242098 4.699579 108 (A1)--V 3.316790 4.544820 109 (B2)--V 3.414364 4.721830 110 (A1)--V 3.422671 4.843759 111 (B2)--V 3.509183 4.936159 112 (A1)--V 3.620280 5.378533 113 (B2)--V 3.662616 5.261427 114 (A1)--V 3.868185 7.270395 115 (A1)--V 4.075358 6.016795 116 (A1)--V 4.383811 10.061672 117 (B2)--V 4.417170 10.158328 118 (A1)--V 4.610977 10.126594 119 (B2)--V 4.681703 9.930712 120 (A1)--V 4.951375 10.038060 Total kinetic energy from orbitals= 2.169335887709D+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: Title Card Required 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) 1.99901 -9.79381 2 C 1 S Val( 2S) 1.04973 0.00469 3 C 1 S Ryd( 3S) 0.00099 1.34726 4 C 1 S Ryd( 4S) 0.00002 4.55842 5 C 1 px Val( 2p) 1.09408 0.11695 6 C 1 px Ryd( 3p) 0.00077 0.85682 7 C 1 py Val( 2p) 1.28827 0.13836 8 C 1 py Ryd( 3p) 0.00476 1.33878 9 C 1 pz Val( 2p) 1.14504 0.16500 10 C 1 pz Ryd( 3p) 0.00336 1.00750 11 C 1 dxy Ryd( 3d) 0.00006 2.13394 12 C 1 dxz Ryd( 3d) 0.00039 2.16633 13 C 1 dyz Ryd( 3d) 0.00038 2.68960 14 C 1 dx2y2 Ryd( 3d) 0.00046 2.58965 15 C 1 dz2 Ryd( 3d) 0.00060 2.69295 16 C 2 S Cor( 1S) 1.99910 -9.83436 17 C 2 S Val( 2S) 0.94985 0.04276 18 C 2 S Ryd( 3S) 0.00058 1.38016 19 C 2 S Ryd( 4S) 0.00004 4.23494 20 C 2 px Val( 2p) 1.04151 0.10335 21 C 2 px Ryd( 3p) 0.00091 0.81630 22 C 2 py Val( 2p) 1.12953 0.16052 23 C 2 py Ryd( 3p) 0.00524 1.14779 24 C 2 pz Val( 2p) 1.11631 0.16484 25 C 2 pz Ryd( 3p) 0.00454 1.01581 26 C 2 dxy Ryd( 3d) 0.00029 2.11515 27 C 2 dxz Ryd( 3d) 0.00065 2.14749 28 C 2 dyz Ryd( 3d) 0.00097 2.77000 29 C 2 dx2y2 Ryd( 3d) 0.00044 2.56100 30 C 2 dz2 Ryd( 3d) 0.00046 2.64601 31 C 3 S Cor( 1S) 1.99907 -9.82783 32 C 3 S Val( 2S) 0.94730 0.04221 33 C 3 S Ryd( 3S) 0.00059 1.30837 34 C 3 S Ryd( 4S) 0.00004 4.34155 35 C 3 px Val( 2p) 1.14588 0.09998 36 C 3 px Ryd( 3p) 0.00209 0.81847 37 C 3 py Val( 2p) 1.07117 0.16908 38 C 3 py Ryd( 3p) 0.00441 0.88764 39 C 3 pz Val( 2p) 1.16258 0.15611 40 C 3 pz Ryd( 3p) 0.00431 1.31008 41 C 3 dxy Ryd( 3d) 0.00052 2.15625 42 C 3 dxz Ryd( 3d) 0.00016 2.11153 43 C 3 dyz Ryd( 3d) 0.00057 2.64896 44 C 3 dx2y2 Ryd( 3d) 0.00039 2.59849 45 C 3 dz2 Ryd( 3d) 0.00075 2.71889 46 C 4 S Cor( 1S) 1.99910 -9.83436 47 C 4 S Val( 2S) 0.94985 0.04276 48 C 4 S Ryd( 3S) 0.00058 1.38016 49 C 4 S Ryd( 4S) 0.00004 4.23494 50 C 4 px Val( 2p) 1.04151 0.10335 51 C 4 px Ryd( 3p) 0.00091 0.81630 52 C 4 py Val( 2p) 1.12953 0.16052 53 C 4 py Ryd( 3p) 0.00524 1.14779 54 C 4 pz Val( 2p) 1.11631 0.16484 55 C 4 pz Ryd( 3p) 0.00454 1.01581 56 C 4 dxy Ryd( 3d) 0.00029 2.11515 57 C 4 dxz Ryd( 3d) 0.00065 2.14749 58 C 4 dyz Ryd( 3d) 0.00097 2.77000 59 C 4 dx2y2 Ryd( 3d) 0.00044 2.56100 60 C 4 dz2 Ryd( 3d) 0.00046 2.64601 61 C 5 S Cor( 1S) 1.99901 -9.79381 62 C 5 S Val( 2S) 1.04973 0.00469 63 C 5 S Ryd( 3S) 0.00099 1.34726 64 C 5 S Ryd( 4S) 0.00002 4.55842 65 C 5 px Val( 2p) 1.09408 0.11695 66 C 5 px Ryd( 3p) 0.00077 0.85682 67 C 5 py Val( 2p) 1.28827 0.13836 68 C 5 py Ryd( 3p) 0.00476 1.33878 69 C 5 pz Val( 2p) 1.14504 0.16500 70 C 5 pz Ryd( 3p) 0.00336 1.00750 71 C 5 dxy Ryd( 3d) 0.00006 2.13394 72 C 5 dxz Ryd( 3d) 0.00039 2.16633 73 C 5 dyz Ryd( 3d) 0.00038 2.68960 74 C 5 dx2y2 Ryd( 3d) 0.00046 2.58965 75 C 5 dz2 Ryd( 3d) 0.00060 2.69295 76 H 6 S Val( 1S) 0.81402 0.26572 77 H 6 S Ryd( 2S) 0.00143 0.79854 78 H 6 px Ryd( 2p) 0.00019 2.42935 79 H 6 py Ryd( 2p) 0.00037 3.11522 80 H 6 pz Ryd( 2p) 0.00020 2.75369 81 H 7 S Val( 1S) 0.81832 0.24465 82 H 7 S Ryd( 2S) 0.00197 0.76078 83 H 7 px Ryd( 2p) 0.00017 2.41162 84 H 7 py Ryd( 2p) 0.00033 3.04795 85 H 7 pz Ryd( 2p) 0.00017 2.85357 86 H 8 S Val( 1S) 0.81237 0.24689 87 H 8 S Ryd( 2S) 0.00131 0.75062 88 H 8 px Ryd( 2p) 0.00021 2.41602 89 H 8 py Ryd( 2p) 0.00008 2.71346 90 H 8 pz Ryd( 2p) 0.00040 3.19821 91 H 9 S Val( 1S) 0.81832 0.24465 92 H 9 S Ryd( 2S) 0.00197 0.76078 93 H 9 px Ryd( 2p) 0.00017 2.41162 94 H 9 py Ryd( 2p) 0.00033 3.04795 95 H 9 pz Ryd( 2p) 0.00017 2.85357 96 H 10 S Val( 1S) 0.81402 0.26572 97 H 10 S Ryd( 2S) 0.00143 0.79854 98 H 10 px Ryd( 2p) 0.00019 2.42935 99 H 10 py Ryd( 2p) 0.00037 3.11522 100 H 10 pz Ryd( 2p) 0.00020 2.75369 101 H 11 S Val( 1S) 1.09588 0.20761 102 H 11 S Ryd( 2S) 0.00012 0.93806 103 H 11 px Ryd( 2p) 0.00004 2.43481 104 H 11 py Ryd( 2p) 0.00001 2.60787 105 H 11 pz Ryd( 2p) 0.00037 3.12606 106 B 12 S Cor( 1S) 1.99906 -6.36915 107 B 12 S Val( 2S) 0.67829 0.28723 108 B 12 S Ryd( 3S) 0.00040 1.21218 109 B 12 S Ryd( 4S) 0.00020 3.13997 110 B 12 px Val( 2p) 0.57076 0.23029 111 B 12 px Ryd( 3p) 0.00183 0.68193 112 B 12 py Val( 2p) 0.69915 0.36612 113 B 12 py Ryd( 3p) 0.00376 0.66672 114 B 12 pz Val( 2p) 0.83955 0.39680 115 B 12 pz Ryd( 3p) 0.00308 0.81565 116 B 12 dxy Ryd( 3d) 0.00022 1.75824 117 B 12 dxz Ryd( 3d) 0.00026 1.72024 118 B 12 dyz Ryd( 3d) 0.00082 2.22943 119 B 12 dx2y2 Ryd( 3d) 0.00036 2.08243 120 B 12 dz2 Ryd( 3d) 0.00067 2.32036 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.58792 1.99901 4.57713 0.01178 6.58792 C 2 -0.25042 1.99910 4.23719 0.01412 6.25042 C 3 -0.33984 1.99907 4.32693 0.01384 6.33984 C 4 -0.25042 1.99910 4.23719 0.01412 6.25042 C 5 -0.58792 1.99901 4.57713 0.01178 6.58792 H 6 0.18380 0.00000 0.81402 0.00218 0.81620 H 7 0.17906 0.00000 0.81832 0.00262 0.82094 H 8 0.18564 0.00000 0.81237 0.00200 0.81436 H 9 0.17906 0.00000 0.81832 0.00262 0.82094 H 10 0.18380 0.00000 0.81402 0.00218 0.81620 H 11 -0.09642 0.00000 1.09588 0.00054 1.09642 B 12 0.20159 1.99906 2.78775 0.01160 4.79841 ======================================================================= * Total * -1.00000 11.99436 29.91625 0.08939 42.00000 Natural Population -------------------------------------------------------- Core 11.99436 ( 99.9530% of 12) Valence 29.91625 ( 99.7208% of 30) Natural Minimal Basis 41.91061 ( 99.7872% of 42) Natural Rydberg Basis 0.08939 ( 0.2128% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 3.53)3p( 0.01) C 2 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 3 [core]2S( 0.95)2p( 3.38)3p( 0.01) C 4 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 5 [core]2S( 1.05)2p( 3.53)3p( 0.01) H 6 1S( 0.81) H 7 1S( 0.82) H 8 1S( 0.81) H 9 1S( 0.82) H 10 1S( 0.81) H 11 1S( 1.10) B 12 [core]2S( 0.68)2p( 2.11)3p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 39.10591 2.89409 6 12 0 3 3 3 0.49 2(2) 1.90 39.10591 2.89409 6 12 0 3 3 3 0.49 3(1) 1.80 39.10591 2.89409 6 12 0 3 3 3 0.49 4(2) 1.80 39.10591 2.89409 6 12 0 3 3 3 0.49 5(1) 1.70 40.45419 1.54581 6 14 0 1 1 3 0.40 6(2) 1.70 40.37187 1.62813 6 14 0 1 1 3 0.49 7(3) 1.70 40.45419 1.54581 6 14 0 1 1 3 0.40 8(1) 1.60 40.45419 1.54581 6 14 0 1 1 3 0.40 9(2) 1.60 40.37187 1.62813 6 14 0 1 1 3 0.49 10(3) 1.60 40.45419 1.54581 6 14 0 1 1 3 0.40 11(1) 1.50 40.45419 1.54581 6 14 0 1 1 3 0.40 12(2) 1.50 40.37187 1.62813 6 14 0 1 1 3 0.49 13(3) 1.50 40.45419 1.54581 6 14 0 1 1 3 0.40 14(1) 1.70 40.45419 1.54581 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 28.45981 ( 94.866% of 30) ================== ============================ Total Lewis 40.45419 ( 96.320% of 42) ----------------------------------------------------- Valence non-Lewis 1.48660 ( 3.540% of 42) Rydberg non-Lewis 0.05921 ( 0.141% of 42) ================== ============================ Total non-Lewis 1.54581 ( 3.680% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98270) BD ( 1) C 1 - C 2 ( 49.23%) 0.7017* C 1 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 0.5697 -0.0200 0.0010 0.0000 0.0000 -0.0026 0.0269 0.8202 0.0353 0.0000 0.0000 0.0006 -0.0020 0.0212 ( 50.77%) 0.7125* C 2 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 0.0000 0.0000 0.0574 0.0311 -0.7869 -0.0164 0.0000 0.0000 -0.0020 -0.0010 0.0179 2. (1.76864) BD ( 2) C 1 - C 2 ( 51.87%) 0.7202* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0054 0.0000 0.0000 0.0000 0.0000 -0.0016 0.0185 0.0000 0.0000 0.0000 ( 48.13%) 0.6938* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0213 0.0000 0.0000 0.0000 0.0000 -0.0031 -0.0171 0.0000 0.0000 0.0000 3. (1.98420) BD ( 1) C 1 - H 6 ( 59.41%) 0.7708* C 1 s( 25.38%)p 2.94( 74.57%)d 0.00( 0.05%) 0.0003 -0.5038 0.0051 0.0025 0.0000 0.0000 -0.7907 0.0003 0.3470 0.0088 0.0000 0.0000 0.0111 0.0178 0.0070 ( 40.59%) 0.6371* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 0.0000 0.0192 -0.0100 4. (1.96996) BD ( 1) C 1 - B 12 ( 66.70%) 0.8167* C 1 s( 42.04%)p 1.38( 57.96%)d 0.00( 0.01%) 0.0000 -0.6482 -0.0158 -0.0012 0.0000 0.0000 0.6116 -0.0293 0.4523 0.0090 0.0000 0.0000 -0.0059 0.0070 0.0007 ( 33.30%) 0.5771* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 -0.5779 0.0059 -0.0048 0.0000 0.0000 -0.7056 -0.0393 -0.4070 0.0096 0.0000 0.0000 -0.0230 0.0156 0.0005 5. (1.97971) BD ( 1) C 2 - C 3 ( 49.96%) 0.7068* C 2 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) -0.0001 0.5958 -0.0075 0.0006 0.0000 0.0000 -0.6875 -0.0034 0.4134 0.0325 0.0000 0.0000 -0.0146 -0.0133 -0.0016 ( 50.04%) 0.7074* C 3 s( 35.88%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.0000 0.0000 0.7062 0.0327 -0.3753 0.0141 0.0000 0.0000 -0.0137 -0.0131 -0.0014 6. (1.98570) BD ( 1) C 2 - H 7 ( 59.32%) 0.7702* C 2 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.05%) -0.0003 0.5182 0.0133 -0.0012 0.0000 0.0000 0.7228 -0.0089 0.4562 -0.0100 0.0000 0.0000 0.0177 -0.0131 -0.0004 ( 40.68%) 0.6378* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 0.0000 -0.0187 -0.0116 7. (1.97971) BD ( 1) C 3 - C 4 ( 50.04%) 0.7074* C 3 s( 35.88%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.0000 0.0000 -0.7062 -0.0327 -0.3753 0.0141 0.0000 0.0000 0.0137 -0.0131 -0.0014 ( 49.96%) 0.7068* C 4 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) -0.0001 0.5958 -0.0075 0.0006 0.0000 0.0000 0.6875 0.0034 0.4134 0.0325 0.0000 0.0000 0.0146 -0.0133 -0.0016 8. (1.98507) BD ( 1) C 3 - H 8 ( 59.44%) 0.7710* C 3 s( 28.22%)p 2.54( 71.74%)d 0.00( 0.04%) -0.0004 0.5311 0.0116 -0.0020 0.0000 0.0000 0.0000 0.0000 0.8469 -0.0076 0.0000 0.0000 0.0000 -0.0006 0.0210 ( 40.56%) 0.6369* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0011 0.0000 0.0000 -0.0217 9. (1.98270) BD ( 1) C 4 - C 5 ( 50.77%) 0.7125* C 4 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 0.0000 0.0000 -0.0574 -0.0311 -0.7869 -0.0164 0.0000 0.0000 0.0020 -0.0010 0.0179 ( 49.23%) 0.7017* C 5 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 0.5697 -0.0200 0.0010 0.0000 0.0000 0.0026 -0.0269 0.8202 0.0353 0.0000 0.0000 -0.0006 -0.0020 0.0212 10. (1.76864) BD ( 2) C 4 - C 5 ( 48.13%) 0.6938* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0213 0.0000 0.0000 0.0000 0.0000 0.0031 -0.0171 0.0000 0.0000 0.0000 ( 51.87%) 0.7202* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0016 0.0185 0.0000 0.0000 0.0000 11. (1.98570) BD ( 1) C 4 - H 9 ( 59.32%) 0.7702* C 4 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.05%) 0.0003 -0.5182 -0.0133 0.0012 0.0000 0.0000 0.7228 -0.0089 -0.4562 0.0100 0.0000 0.0000 0.0177 0.0131 0.0004 ( 40.68%) 0.6378* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 0.0000 -0.0187 0.0116 12. (1.98420) BD ( 1) C 5 - H 10 ( 59.41%) 0.7708* C 5 s( 25.38%)p 2.94( 74.57%)d 0.00( 0.05%) 0.0003 -0.5038 0.0051 0.0025 0.0000 0.0000 0.7907 -0.0003 0.3470 0.0088 0.0000 0.0000 -0.0111 0.0178 0.0070 ( 40.59%) 0.6371* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 0.0000 -0.0192 -0.0100 13. (1.96996) BD ( 1) C 5 - B 12 ( 66.70%) 0.8167* C 5 s( 42.04%)p 1.38( 57.96%)d 0.00( 0.01%) 0.0000 0.6482 0.0158 0.0012 0.0000 0.0000 0.6116 -0.0293 -0.4523 -0.0090 0.0000 0.0000 -0.0059 -0.0070 -0.0007 ( 33.30%) 0.5771* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 0.5779 -0.0059 0.0048 0.0000 0.0000 -0.7056 -0.0393 0.4070 -0.0096 0.0000 0.0000 -0.0230 -0.0156 -0.0005 14. (1.98604) BD ( 1) H 11 - B 12 ( 55.09%) 0.7422* H 11 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 0.0000 0.0000 0.0180 ( 44.91%) 0.6702* B 12 s( 33.16%)p 2.01( 66.78%)d 0.00( 0.06%) -0.0005 0.5758 0.0069 -0.0060 0.0000 0.0000 0.0000 0.0000 -0.8172 0.0016 0.0000 0.0000 0.0000 0.0016 0.0237 15. (1.99902) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99910) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99907) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99910) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 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 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99907) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.14688) LP ( 1) C 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0282 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 0.0000 0.0000 0.0000 22. (0.57263) LP*( 1) B 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0200 0.0000 0.0000 0.0000 23. (0.00345) RY*( 1) C 1 s( 0.48%)p99.99( 94.04%)d11.35( 5.48%) 0.0000 -0.0331 0.0610 0.0030 0.0000 0.0000 0.0222 0.9658 -0.0123 0.0830 0.0000 0.0000 0.2205 0.0524 0.0587 24. (0.00206) RY*( 2) C 1 s( 1.83%)p52.14( 95.27%)d 1.59( 2.90%) 0.0000 0.0086 0.1315 -0.0302 0.0000 0.0000 0.0033 0.0498 0.0342 -0.9742 0.0000 0.0000 0.0598 0.0843 0.1354 25. (0.00089) RY*( 3) C 1 s( 0.00%)p 1.00( 70.06%)d 0.43( 29.94%) 0.0000 0.0000 0.0000 0.0000 -0.0052 0.8370 0.0000 0.0000 0.0000 0.0000 0.1120 0.5356 0.0000 0.0000 0.0000 26. (0.00017) RY*( 4) C 1 s( 88.52%)p 0.01( 0.64%)d 0.12( 10.84%) 0.0000 0.0008 0.9310 -0.1360 0.0000 0.0000 0.0072 -0.0037 0.0234 0.0763 0.0000 0.0000 -0.1678 -0.2190 -0.1795 27. (0.00006) RY*( 5) C 1 s( 0.00%)p 1.00( 15.96%)d 5.26( 84.04%) 28. (0.00006) RY*( 6) C 1 s( 1.03%)p 1.45( 1.50%)d94.36( 97.46%) 29. (0.00001) RY*( 7) C 1 s( 3.51%)p 0.32( 1.14%)d27.17( 95.35%) 30. (0.00001) RY*( 8) C 1 s( 4.95%)p 1.49( 7.38%)d17.71( 87.67%) 31. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 14.02%)d 6.13( 85.98%) 32. (0.00001) RY*(10) C 1 s( 99.77%)p 0.00( 0.04%)d 0.00( 0.19%) 33. (0.00520) RY*( 1) C 2 s( 0.02%)p99.99( 91.92%)d99.99( 8.06%) 0.0000 0.0121 -0.0064 -0.0078 0.0000 0.0000 -0.0190 -0.8879 -0.0213 -0.3604 0.0000 0.0000 0.2691 -0.0751 -0.0501 34. (0.00313) RY*( 2) C 2 s( 0.17%)p99.99( 97.82%)d11.51( 2.00%) 0.0000 0.0010 0.0405 -0.0099 0.0000 0.0000 0.0253 -0.3689 -0.0292 0.9169 0.0000 0.0000 0.0510 0.0681 0.1131 35. (0.00097) RY*( 3) C 2 s( 0.00%)p 1.00( 2.46%)d39.72( 97.54%) 0.0000 0.0000 0.0000 0.0000 0.0166 0.1558 0.0000 0.0000 0.0000 0.0000 -0.4822 0.8619 0.0000 0.0000 0.0000 36. (0.00045) RY*( 4) C 2 s( 0.00%)p 1.00( 87.17%)d 0.15( 12.83%) 0.0000 0.0000 0.0000 0.0000 0.0144 0.9335 0.0000 0.0000 0.0000 0.0000 -0.2128 -0.2881 0.0000 0.0000 0.0000 37. (0.00030) RY*( 5) C 2 s( 86.24%)p 0.01( 1.02%)d 0.15( 12.74%) 0.0000 0.0021 0.9225 0.1071 0.0000 0.0000 -0.0215 0.0861 -0.0025 -0.0479 0.0000 0.0000 0.3038 0.1233 0.1410 38. (0.00013) RY*( 6) C 2 s( 11.11%)p 0.19( 2.09%)d 7.82( 86.81%) 0.0000 0.0035 0.3305 0.0427 0.0000 0.0000 0.0101 -0.1203 -0.0206 0.0766 0.0000 0.0000 -0.5100 -0.3307 -0.7062 39. (0.00005) RY*( 7) C 2 s( 64.80%)p 0.00( 0.02%)d 0.54( 35.18%) 40. (0.00001) RY*( 8) C 2 s( 7.10%)p 0.88( 6.22%)d12.21( 86.68%) 41. (0.00001) RY*( 9) C 2 s( 30.57%)p 0.03( 1.02%)d 2.24( 68.42%) 42. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 10.41%)d 8.61( 89.59%) 43. (0.00435) RY*( 1) C 3 s( 0.02%)p99.99( 93.02%)d99.99( 6.96%) 0.0000 0.0117 -0.0033 0.0032 0.0000 0.0000 0.0000 0.0000 -0.0219 -0.9642 0.0000 0.0000 0.0000 0.1017 0.2435 44. (0.00250) RY*( 2) C 3 s( 0.00%)p 1.00( 97.79%)d 0.02( 2.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0429 0.9879 0.0000 0.0000 0.0000 0.0000 0.1488 0.0000 0.0000 45. (0.00126) RY*( 3) C 3 s( 0.00%)p 1.00( 93.95%)d 0.06( 6.05%) 0.0000 0.0000 0.0000 0.0000 0.0252 0.9689 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2460 0.0000 0.0000 0.0000 46. (0.00052) RY*( 4) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 47. (0.00036) RY*( 5) C 3 s( 98.76%)p 0.00( 0.10%)d 0.01( 1.15%) 0.0000 0.0014 0.9864 0.1205 0.0000 0.0000 0.0000 0.0000 -0.0165 0.0261 0.0000 0.0000 0.0000 0.0215 0.1049 48. (0.00012) RY*( 6) C 3 s( 0.00%)p 1.00( 2.25%)d43.40( 97.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0261 -0.1478 0.0000 0.0000 0.0000 0.0000 0.9887 0.0000 0.0000 49. (0.00005) RY*( 7) C 3 s( 58.41%)p 0.00( 0.07%)d 0.71( 41.52%) 50. (0.00001) RY*( 8) C 3 s( 39.94%)p 0.02( 0.62%)d 1.49( 59.44%) 51. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 6.06%)d15.50( 93.94%) 52. (0.00001) RY*(10) C 3 s( 2.91%)p 2.15( 6.25%)d31.27( 90.85%) 53. (0.00520) RY*( 1) C 4 s( 0.02%)p99.99( 91.92%)d99.99( 8.06%) 0.0000 0.0121 -0.0064 -0.0078 0.0000 0.0000 0.0190 0.8879 -0.0213 -0.3604 0.0000 0.0000 -0.2691 -0.0751 -0.0501 54. (0.00313) RY*( 2) C 4 s( 0.17%)p99.99( 97.82%)d11.51( 2.00%) 0.0000 0.0010 0.0405 -0.0099 0.0000 0.0000 -0.0253 0.3689 -0.0292 0.9169 0.0000 0.0000 -0.0510 0.0681 0.1131 55. (0.00097) RY*( 3) C 4 s( 0.00%)p 1.00( 2.46%)d39.72( 97.54%) 0.0000 0.0000 0.0000 0.0000 0.0166 0.1558 0.0000 0.0000 0.0000 0.0000 0.4822 0.8619 0.0000 0.0000 0.0000 56. (0.00045) RY*( 4) C 4 s( 0.00%)p 1.00( 87.17%)d 0.15( 12.83%) 0.0000 0.0000 0.0000 0.0000 0.0144 0.9335 0.0000 0.0000 0.0000 0.0000 0.2128 -0.2881 0.0000 0.0000 0.0000 57. (0.00030) RY*( 5) C 4 s( 86.24%)p 0.01( 1.02%)d 0.15( 12.74%) 0.0000 0.0021 0.9225 0.1071 0.0000 0.0000 0.0215 -0.0861 -0.0025 -0.0479 0.0000 0.0000 -0.3038 0.1233 0.1410 58. (0.00013) RY*( 6) C 4 s( 11.11%)p 0.19( 2.09%)d 7.82( 86.81%) 0.0000 0.0035 0.3305 0.0427 0.0000 0.0000 -0.0101 0.1203 -0.0206 0.0766 0.0000 0.0000 0.5100 -0.3307 -0.7062 59. (0.00005) RY*( 7) C 4 s( 64.80%)p 0.00( 0.02%)d 0.54( 35.18%) 60. (0.00001) RY*( 8) C 4 s( 7.10%)p 0.88( 6.22%)d12.21( 86.68%) 61. (0.00001) RY*( 9) C 4 s( 30.57%)p 0.03( 1.02%)d 2.24( 68.42%) 62. (0.00000) RY*(10) C 4 s( 0.00%)p 1.00( 10.41%)d 8.61( 89.59%) 63. (0.00345) RY*( 1) C 5 s( 0.48%)p99.99( 94.04%)d11.35( 5.48%) 0.0000 -0.0331 0.0610 0.0030 0.0000 0.0000 -0.0222 -0.9658 -0.0123 0.0830 0.0000 0.0000 -0.2205 0.0524 0.0587 64. (0.00206) RY*( 2) C 5 s( 1.83%)p52.14( 95.27%)d 1.59( 2.90%) 0.0000 0.0086 0.1315 -0.0302 0.0000 0.0000 -0.0033 -0.0498 0.0342 -0.9742 0.0000 0.0000 -0.0598 0.0843 0.1354 65. (0.00089) RY*( 3) C 5 s( 0.00%)p 1.00( 70.06%)d 0.43( 29.94%) 0.0000 0.0000 0.0000 0.0000 -0.0052 0.8370 0.0000 0.0000 0.0000 0.0000 -0.1120 0.5356 0.0000 0.0000 0.0000 66. (0.00017) RY*( 4) C 5 s( 88.52%)p 0.01( 0.64%)d 0.12( 10.84%) 0.0000 0.0008 0.9310 -0.1360 0.0000 0.0000 -0.0072 0.0037 0.0234 0.0763 0.0000 0.0000 0.1678 -0.2190 -0.1795 67. (0.00006) RY*( 5) C 5 s( 0.00%)p 1.00( 15.96%)d 5.26( 84.04%) 68. (0.00006) RY*( 6) C 5 s( 1.03%)p 1.45( 1.50%)d94.36( 97.46%) 69. (0.00001) RY*( 7) C 5 s( 3.51%)p 0.32( 1.14%)d27.17( 95.35%) 70. (0.00001) RY*( 8) C 5 s( 4.95%)p 1.49( 7.38%)d17.71( 87.67%) 71. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 14.02%)d 6.13( 85.98%) 72. (0.00001) RY*(10) C 5 s( 99.77%)p 0.00( 0.04%)d 0.00( 0.19%) 73. (0.00144) RY*( 1) H 6 s( 99.28%)p 0.01( 0.72%) -0.0017 0.9964 0.0000 -0.0789 -0.0312 74. (0.00019) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 75. (0.00016) RY*( 3) H 6 s( 0.43%)p99.99( 99.57%) 0.0006 0.0658 0.0000 0.4854 0.8718 76. (0.00001) RY*( 4) H 6 s( 0.33%)p99.99( 99.67%) 77. (0.00197) RY*( 1) H 7 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 0.0000 -0.0038 -0.0144 78. (0.00017) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 79. (0.00007) RY*( 3) H 7 s( 0.01%)p 1.00( 99.99%) 80. (0.00001) RY*( 4) H 7 s( 0.06%)p99.99( 99.94%) 81. (0.00131) RY*( 1) H 8 s( 99.96%)p 0.00( 0.04%) -0.0015 0.9998 0.0000 0.0000 -0.0207 82. (0.00021) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 83. (0.00008) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 84. (0.00001) RY*( 4) H 8 s( 0.09%)p99.99( 99.91%) 85. (0.00197) RY*( 1) H 9 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 0.0000 0.0038 -0.0144 86. (0.00017) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 87. (0.00007) RY*( 3) H 9 s( 0.01%)p 1.00( 99.99%) 88. (0.00001) RY*( 4) H 9 s( 0.06%)p99.99( 99.94%) 89. (0.00144) RY*( 1) H 10 s( 99.28%)p 0.01( 0.72%) -0.0017 0.9964 0.0000 0.0789 -0.0312 90. (0.00019) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 91. (0.00016) RY*( 3) H 10 s( 0.43%)p99.99( 99.57%) 0.0006 0.0658 0.0000 -0.4854 0.8718 92. (0.00001) RY*( 4) H 10 s( 0.33%)p99.99( 99.67%) 93. (0.00012) RY*( 1) H 11 s( 99.91%)p 0.00( 0.09%) -0.0007 0.9995 0.0000 0.0000 0.0307 94. (0.00004) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 95. (0.00001) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 96. (0.00001) RY*( 4) H 11 s( 0.13%)p99.99( 99.87%) 97. (0.00331) RY*( 1) B 12 s( 3.33%)p27.21( 90.56%)d 1.84( 6.11%) 0.0000 -0.0078 0.1736 0.0557 0.0000 0.0000 0.0000 0.0000 -0.0132 -0.9515 0.0000 0.0000 0.0000 -0.0898 -0.2304 98. (0.00207) RY*( 2) B 12 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0536 0.9968 0.0000 0.0000 0.0000 0.0000 -0.0598 0.0000 0.0000 99. (0.00025) RY*( 3) B 12 s( 93.39%)p 0.02( 1.65%)d 0.05( 4.96%) 0.0000 0.0027 0.9121 0.3194 0.0000 0.0000 0.0000 0.0000 0.0133 0.1278 0.0000 0.0000 0.0000 0.1149 0.1907 100. (0.00022) RY*( 4) B 12 s( 0.00%)p 1.00( 85.74%)d 0.17( 14.26%) 0.0000 0.0000 0.0000 0.0000 0.0420 0.9250 0.0000 0.0000 0.0000 0.0000 0.0000 0.3776 0.0000 0.0000 0.0000 101. (0.00022) RY*( 5) B 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 102. (0.00013) RY*( 6) B 12 s( 94.15%)p 0.00( 0.02%)d 0.06( 5.83%) 0.0000 0.0024 -0.3185 0.9166 0.0000 0.0000 0.0000 0.0000 -0.0113 0.0103 0.0000 0.0000 0.0000 0.1982 -0.1377 103. (0.00008) RY*( 7) B 12 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 104. (0.00001) RY*( 8) B 12 s( 4.89%)p 0.25( 1.24%)d19.18( 93.86%) 105. (0.00001) RY*( 9) B 12 s( 4.27%)p 1.54( 6.59%)d20.86( 89.14%) 106. (0.00000) RY*(10) B 12 s( 0.00%)p 1.00( 14.30%)d 6.00( 85.70%) 107. (0.01822) BD*( 1) C 1 - C 2 ( 50.77%) 0.7125* C 1 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 0.5697 -0.0200 0.0010 0.0000 0.0000 -0.0026 0.0269 0.8202 0.0353 0.0000 0.0000 0.0006 -0.0020 0.0212 ( 49.23%) -0.7017* C 2 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 0.0000 0.0000 0.0574 0.0311 -0.7869 -0.0164 0.0000 0.0000 -0.0020 -0.0010 0.0179 108. (0.36765) BD*( 2) C 1 - C 2 ( 48.13%) 0.6938* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 -0.9998 0.0054 0.0000 0.0000 0.0000 0.0000 0.0016 -0.0185 0.0000 0.0000 0.0000 ( 51.87%) -0.7202* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0213 0.0000 0.0000 0.0000 0.0000 0.0031 0.0171 0.0000 0.0000 0.0000 109. (0.01521) BD*( 1) C 1 - H 6 ( 40.59%) 0.6371* C 1 s( 25.38%)p 2.94( 74.57%)d 0.00( 0.05%) -0.0003 0.5038 -0.0051 -0.0025 0.0000 0.0000 0.7907 -0.0003 -0.3470 -0.0088 0.0000 0.0000 -0.0111 -0.0178 -0.0070 ( 59.41%) -0.7708* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 0.0000 -0.0192 0.0100 110. (0.01031) BD*( 1) C 1 - B 12 ( 33.30%) 0.5771* C 1 s( 42.04%)p 1.38( 57.96%)d 0.00( 0.01%) 0.0000 0.6482 0.0158 0.0012 0.0000 0.0000 -0.6116 0.0293 -0.4523 -0.0090 0.0000 0.0000 0.0059 -0.0070 -0.0007 ( 66.70%) -0.8167* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 0.5779 -0.0059 0.0048 0.0000 0.0000 0.7056 0.0393 0.4070 -0.0096 0.0000 0.0000 0.0230 -0.0156 -0.0005 111. (0.01838) BD*( 1) C 2 - C 3 ( 50.04%) 0.7074* C 2 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) -0.0001 0.5958 -0.0075 0.0006 0.0000 0.0000 -0.6875 -0.0034 0.4134 0.0325 0.0000 0.0000 -0.0146 -0.0133 -0.0016 ( 49.96%) -0.7068* C 3 s( 35.88%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.0000 0.0000 0.7062 0.0327 -0.3753 0.0141 0.0000 0.0000 -0.0137 -0.0131 -0.0014 112. (0.01839) BD*( 1) C 2 - H 7 ( 40.68%) 0.6378* C 2 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.05%) 0.0003 -0.5182 -0.0133 0.0012 0.0000 0.0000 -0.7228 0.0089 -0.4562 0.0100 0.0000 0.0000 -0.0177 0.0131 0.0004 ( 59.32%) -0.7702* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 0.0000 0.0187 0.0116 113. (0.01838) BD*( 1) C 3 - C 4 ( 49.96%) 0.7068* C 3 s( 35.88%)p 1.79( 64.09%)d 0.00( 0.04%) 0.0001 -0.5989 0.0072 -0.0010 0.0000 0.0000 0.7062 0.0327 0.3753 -0.0141 0.0000 0.0000 -0.0137 0.0131 0.0014 ( 50.04%) -0.7074* C 4 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) 0.0001 -0.5958 0.0075 -0.0006 0.0000 0.0000 -0.6875 -0.0034 -0.4134 -0.0325 0.0000 0.0000 -0.0146 0.0133 0.0016 114. (0.01273) BD*( 1) C 3 - H 8 ( 40.56%) 0.6369* C 3 s( 28.22%)p 2.54( 71.74%)d 0.00( 0.04%) 0.0004 -0.5311 -0.0116 0.0020 0.0000 0.0000 0.0000 0.0000 -0.8469 0.0076 0.0000 0.0000 0.0000 0.0006 -0.0210 ( 59.44%) -0.7710* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0011 0.0000 0.0000 0.0217 115. (0.01822) BD*( 1) C 4 - C 5 ( 49.23%) 0.7017* C 4 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) 0.0001 -0.6131 0.0079 -0.0007 0.0000 0.0000 0.0574 0.0311 0.7869 0.0164 0.0000 0.0000 -0.0020 0.0010 -0.0179 ( 50.77%) -0.7125* C 5 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 -0.5697 0.0200 -0.0010 0.0000 0.0000 -0.0026 0.0269 -0.8202 -0.0353 0.0000 0.0000 0.0006 0.0020 -0.0212 116. (0.36765) BD*( 2) C 4 - C 5 ( 51.87%) 0.7202* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0213 0.0000 0.0000 0.0000 0.0000 0.0031 -0.0171 0.0000 0.0000 0.0000 ( 48.13%) -0.6938* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0016 0.0185 0.0000 0.0000 0.0000 117. (0.01839) BD*( 1) C 4 - H 9 ( 40.68%) 0.6378* C 4 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.05%) -0.0003 0.5182 0.0133 -0.0012 0.0000 0.0000 -0.7228 0.0089 0.4562 -0.0100 0.0000 0.0000 -0.0177 -0.0131 -0.0004 ( 59.32%) -0.7702* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 0.0000 0.0187 -0.0116 118. (0.01521) BD*( 1) C 5 - H 10 ( 40.59%) 0.6371* C 5 s( 25.38%)p 2.94( 74.57%)d 0.00( 0.05%) -0.0003 0.5038 -0.0051 -0.0025 0.0000 0.0000 -0.7907 0.0003 -0.3470 -0.0088 0.0000 0.0000 0.0111 -0.0178 -0.0070 ( 59.41%) -0.7708* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 0.0000 0.0192 0.0100 119. (0.01031) BD*( 1) C 5 - B 12 ( 33.30%) 0.5771* C 5 s( 42.04%)p 1.38( 57.96%)d 0.00( 0.01%) 0.0000 -0.6482 -0.0158 -0.0012 0.0000 0.0000 -0.6116 0.0293 0.4523 0.0090 0.0000 0.0000 0.0059 0.0070 0.0007 ( 66.70%) -0.8167* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 -0.5779 0.0059 -0.0048 0.0000 0.0000 0.7056 0.0393 -0.4070 0.0096 0.0000 0.0000 0.0230 0.0156 0.0005 120. (0.00490) BD*( 1) H 11 - B 12 ( 44.91%) 0.6702* H 11 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0001 0.0000 0.0000 -0.0180 ( 55.09%) -0.7422* B 12 s( 33.16%)p 2.01( 66.78%)d 0.00( 0.06%) 0.0005 -0.5758 -0.0069 0.0060 0.0000 0.0000 0.0000 0.0000 0.8172 -0.0016 0.0000 0.0000 0.0000 -0.0016 -0.0237 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 2.4 270.0 1.6 90.0 4.0 173.7 90.0 3.9 2. BD ( 2) C 1 - C 2 2.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 4. BD ( 1) C 1 - B 12 122.4 270.0 128.4 270.0 5.9 61.9 90.0 4.4 5. BD ( 1) C 2 - C 3 60.2 270.0 57.2 270.0 3.1 116.1 90.0 3.7 7. BD ( 1) C 3 - C 4 119.8 270.0 116.1 270.0 3.7 57.2 90.0 3.1 9. BD ( 1) C 4 - C 5 177.6 270.0 173.7 270.0 3.9 1.6 270.0 4.0 10. BD ( 2) C 4 - C 5 177.6 270.0 90.0 0.0 90.0 90.0 0.0 90.0 13. BD ( 1) C 5 - B 12 122.4 90.0 128.4 90.0 5.9 61.9 270.0 4.4 21. LP ( 1) C 3 -- -- 90.0 0.0 -- -- -- -- 22. LP*( 1) B 12 -- -- 90.0 0.0 -- -- -- -- 108. BD*( 2) C 1 - C 2 2.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 116. BD*( 2) C 4 - C 5 177.6 270.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 43. RY*( 1) C 3 0.64 1.92 0.031 1. BD ( 1) C 1 - C 2 / 44. RY*( 2) C 3 1.30 1.38 0.038 1. BD ( 1) C 1 - C 2 / 98. RY*( 2) B 12 0.81 1.11 0.027 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 6 0.88 1.12 0.028 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 1 - B 12 3.47 1.21 0.058 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 2 - C 3 3.32 1.25 0.057 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 7 1.32 1.11 0.034 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 8 2.33 1.11 0.045 1. BD ( 1) C 1 - C 2 /120. BD*( 1) H 11 - B 12 1.12 1.16 0.032 2. BD ( 2) C 1 - C 2 / 21. LP ( 1) C 3 37.21 0.13 0.083 2. BD ( 2) C 1 - C 2 / 22. LP*( 1) B 12 24.27 0.25 0.077 2. BD ( 2) C 1 - C 2 / 45. RY*( 3) C 3 1.40 0.91 0.034 2. BD ( 2) C 1 - C 2 /100. RY*( 4) B 12 0.87 0.85 0.026 2. BD ( 2) C 1 - C 2 /108. BD*( 2) C 1 - C 2 0.70 0.28 0.013 3. BD ( 1) C 1 - H 6 / 33. RY*( 1) C 2 1.07 1.71 0.038 3. BD ( 1) C 1 - H 6 / 97. RY*( 1) B 12 0.54 1.20 0.023 3. BD ( 1) C 1 - H 6 /107. BD*( 1) C 1 - C 2 0.51 1.09 0.021 3. BD ( 1) C 1 - H 6 /110. BD*( 1) C 1 - B 12 1.32 1.03 0.033 3. BD ( 1) C 1 - H 6 /111. BD*( 1) C 2 - C 3 4.47 1.07 0.062 3. BD ( 1) C 1 - H 6 /119. BD*( 1) C 5 - B 12 0.94 1.03 0.028 4. BD ( 1) C 1 - B 12 / 33. RY*( 1) C 2 1.19 1.74 0.041 4. BD ( 1) C 1 - B 12 / 34. RY*( 2) C 2 1.20 1.25 0.035 4. BD ( 1) C 1 - B 12 / 64. RY*( 2) C 5 0.83 1.39 0.031 4. BD ( 1) C 1 - B 12 / 73. RY*( 1) H 6 0.86 1.15 0.028 4. BD ( 1) C 1 - B 12 /107. BD*( 1) C 1 - C 2 4.66 1.12 0.065 4. BD ( 1) C 1 - B 12 /109. BD*( 1) C 1 - H 6 1.94 0.98 0.039 4. BD ( 1) C 1 - B 12 /112. BD*( 1) C 2 - H 7 4.26 0.96 0.057 4. BD ( 1) C 1 - B 12 /118. BD*( 1) C 5 - H 10 3.12 0.98 0.050 4. BD ( 1) C 1 - B 12 /119. BD*( 1) C 5 - B 12 0.57 1.06 0.022 5. BD ( 1) C 2 - C 3 / 23. RY*( 1) C 1 1.40 1.94 0.047 5. BD ( 1) C 2 - C 3 / 54. RY*( 2) C 4 1.77 1.40 0.045 5. BD ( 1) C 2 - C 3 /107. BD*( 1) C 1 - C 2 3.21 1.27 0.057 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 6 1.97 1.13 0.042 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 7 0.88 1.11 0.028 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 2.89 1.25 0.054 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 8 1.18 1.12 0.032 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 4 - H 9 2.23 1.11 0.044 6. BD ( 1) C 2 - H 7 / 23. RY*( 1) C 1 0.90 1.78 0.036 6. BD ( 1) C 2 - H 7 / 43. RY*( 1) C 3 1.04 1.77 0.038 6. BD ( 1) C 2 - H 7 /107. BD*( 1) C 1 - C 2 0.61 1.12 0.023 6. BD ( 1) C 2 - H 7 /110. BD*( 1) C 1 - B 12 2.74 1.06 0.048 6. BD ( 1) C 2 - H 7 /113. BD*( 1) C 3 - C 4 3.68 1.09 0.057 7. BD ( 1) C 3 - C 4 / 34. RY*( 2) C 2 1.77 1.40 0.045 7. BD ( 1) C 3 - C 4 / 63. RY*( 1) C 5 1.40 1.94 0.047 7. BD ( 1) C 3 - C 4 /111. BD*( 1) C 2 - C 3 2.89 1.25 0.054 7. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 7 2.23 1.11 0.044 7. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 8 1.18 1.12 0.032 7. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 3.21 1.27 0.057 7. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - H 9 0.88 1.11 0.028 7. BD ( 1) C 3 - C 4 /118. BD*( 1) C 5 - H 10 1.97 1.13 0.042 8. BD ( 1) C 3 - H 8 / 33. RY*( 1) C 2 1.08 1.74 0.039 8. BD ( 1) C 3 - H 8 / 53. RY*( 1) C 4 1.08 1.74 0.039 8. BD ( 1) C 3 - H 8 /107. BD*( 1) C 1 - C 2 3.37 1.12 0.055 8. BD ( 1) C 3 - H 8 /111. BD*( 1) C 2 - C 3 0.64 1.10 0.024 8. BD ( 1) C 3 - H 8 /113. BD*( 1) C 3 - C 4 0.64 1.10 0.024 8. BD ( 1) C 3 - H 8 /115. BD*( 1) C 4 - C 5 3.37 1.12 0.055 9. BD ( 1) C 4 - C 5 / 43. RY*( 1) C 3 0.64 1.92 0.031 9. BD ( 1) C 4 - C 5 / 44. RY*( 2) C 3 1.30 1.38 0.038 9. BD ( 1) C 4 - C 5 / 98. RY*( 2) B 12 0.81 1.11 0.027 9. BD ( 1) C 4 - C 5 /113. BD*( 1) C 3 - C 4 3.32 1.25 0.057 9. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 8 2.33 1.11 0.045 9. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 9 1.32 1.11 0.034 9. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - H 10 0.88 1.12 0.028 9. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - B 12 3.47 1.21 0.058 9. BD ( 1) C 4 - C 5 /120. BD*( 1) H 11 - B 12 1.12 1.16 0.032 10. BD ( 2) C 4 - C 5 / 21. LP ( 1) C 3 37.21 0.13 0.083 10. BD ( 2) C 4 - C 5 / 22. LP*( 1) B 12 24.27 0.25 0.077 10. BD ( 2) C 4 - C 5 / 45. RY*( 3) C 3 1.40 0.91 0.034 10. BD ( 2) C 4 - C 5 /100. RY*( 4) B 12 0.87 0.85 0.026 10. BD ( 2) C 4 - C 5 /116. BD*( 2) C 4 - C 5 0.70 0.28 0.013 11. BD ( 1) C 4 - H 9 / 43. RY*( 1) C 3 1.04 1.77 0.038 11. BD ( 1) C 4 - H 9 / 63. RY*( 1) C 5 0.90 1.78 0.036 11. BD ( 1) C 4 - H 9 /111. BD*( 1) C 2 - C 3 3.68 1.09 0.057 11. BD ( 1) C 4 - H 9 /115. BD*( 1) C 4 - C 5 0.61 1.12 0.023 11. BD ( 1) C 4 - H 9 /119. BD*( 1) C 5 - B 12 2.74 1.06 0.048 12. BD ( 1) C 5 - H 10 / 53. RY*( 1) C 4 1.07 1.71 0.038 12. BD ( 1) C 5 - H 10 / 97. RY*( 1) B 12 0.54 1.20 0.023 12. BD ( 1) C 5 - H 10 /110. BD*( 1) C 1 - B 12 0.94 1.03 0.028 12. BD ( 1) C 5 - H 10 /113. BD*( 1) C 3 - C 4 4.47 1.07 0.062 12. BD ( 1) C 5 - H 10 /115. BD*( 1) C 4 - C 5 0.51 1.09 0.021 12. BD ( 1) C 5 - H 10 /119. BD*( 1) C 5 - B 12 1.32 1.03 0.033 13. BD ( 1) C 5 - B 12 / 24. RY*( 2) C 1 0.83 1.39 0.031 13. BD ( 1) C 5 - B 12 / 53. RY*( 1) C 4 1.19 1.74 0.041 13. BD ( 1) C 5 - B 12 / 54. RY*( 2) C 4 1.20 1.25 0.035 13. BD ( 1) C 5 - B 12 / 89. RY*( 1) H 10 0.86 1.15 0.028 13. BD ( 1) C 5 - B 12 /109. BD*( 1) C 1 - H 6 3.12 0.98 0.050 13. BD ( 1) C 5 - B 12 /110. BD*( 1) C 1 - B 12 0.57 1.06 0.022 13. BD ( 1) C 5 - B 12 /115. BD*( 1) C 4 - C 5 4.66 1.12 0.065 13. BD ( 1) C 5 - B 12 /117. BD*( 1) C 4 - H 9 4.26 0.96 0.057 13. BD ( 1) C 5 - B 12 /118. BD*( 1) C 5 - H 10 1.94 0.98 0.039 14. BD ( 1) H 11 - B 12 / 23. RY*( 1) C 1 0.82 1.64 0.033 14. BD ( 1) H 11 - B 12 / 63. RY*( 1) C 5 0.82 1.64 0.033 14. BD ( 1) H 11 - B 12 /107. BD*( 1) C 1 - C 2 2.87 0.97 0.047 14. BD ( 1) H 11 - B 12 /115. BD*( 1) C 4 - C 5 2.87 0.97 0.047 15. CR ( 1) C 1 / 34. RY*( 2) C 2 2.01 10.72 0.131 15. CR ( 1) C 1 / 97. RY*( 1) B 12 0.50 10.70 0.066 15. CR ( 1) C 1 / 98. RY*( 2) B 12 1.65 10.44 0.117 15. CR ( 1) C 1 /110. BD*( 1) C 1 - B 12 0.98 10.54 0.091 15. CR ( 1) C 1 /111. BD*( 1) C 2 - C 3 0.90 10.57 0.087 15. CR ( 1) C 1 /112. BD*( 1) C 2 - H 7 0.87 10.43 0.085 16. CR ( 1) C 2 / 24. RY*( 2) C 1 2.08 10.91 0.134 16. CR ( 1) C 2 / 44. RY*( 2) C 3 1.54 10.75 0.115 16. CR ( 1) C 2 /109. BD*( 1) C 1 - H 6 0.55 10.49 0.068 16. CR ( 1) C 2 /110. BD*( 1) C 1 - B 12 1.09 10.58 0.096 16. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.75 10.62 0.080 16. CR ( 1) C 2 /114. BD*( 1) C 3 - H 8 0.75 10.48 0.079 17. CR ( 1) C 3 / 33. RY*( 1) C 2 0.50 11.25 0.067 17. CR ( 1) C 3 / 34. RY*( 2) C 2 1.38 10.76 0.109 17. CR ( 1) C 3 / 37. RY*( 5) C 2 0.62 11.24 0.075 17. CR ( 1) C 3 / 53. RY*( 1) C 4 0.50 11.25 0.067 17. CR ( 1) C 3 / 54. RY*( 2) C 4 1.38 10.76 0.109 17. CR ( 1) C 3 / 57. RY*( 5) C 4 0.62 11.24 0.075 17. CR ( 1) C 3 /107. BD*( 1) C 1 - C 2 0.84 10.63 0.085 17. CR ( 1) C 3 /112. BD*( 1) C 2 - H 7 0.66 10.47 0.074 17. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.84 10.63 0.085 17. CR ( 1) C 3 /117. BD*( 1) C 4 - H 9 0.66 10.47 0.074 18. CR ( 1) C 4 / 44. RY*( 2) C 3 1.54 10.75 0.115 18. CR ( 1) C 4 / 64. RY*( 2) C 5 2.08 10.91 0.134 18. CR ( 1) C 4 /111. BD*( 1) C 2 - C 3 0.75 10.62 0.080 18. CR ( 1) C 4 /114. BD*( 1) C 3 - H 8 0.75 10.48 0.079 18. CR ( 1) C 4 /118. BD*( 1) C 5 - H 10 0.55 10.49 0.068 18. CR ( 1) C 4 /119. BD*( 1) C 5 - B 12 1.09 10.58 0.096 19. CR ( 1) C 5 / 54. RY*( 2) C 4 2.01 10.72 0.131 19. CR ( 1) C 5 / 97. RY*( 1) B 12 0.50 10.70 0.066 19. CR ( 1) C 5 / 98. RY*( 2) B 12 1.65 10.44 0.117 19. CR ( 1) C 5 /113. BD*( 1) C 3 - C 4 0.90 10.57 0.087 19. CR ( 1) C 5 /117. BD*( 1) C 4 - H 9 0.87 10.43 0.085 19. CR ( 1) C 5 /119. BD*( 1) C 5 - B 12 0.98 10.54 0.091 20. CR ( 1) B 12 / 23. RY*( 1) C 1 0.56 7.84 0.059 20. CR ( 1) B 12 / 63. RY*( 1) C 5 0.56 7.84 0.059 20. CR ( 1) B 12 /107. BD*( 1) C 1 - C 2 0.95 7.17 0.074 20. CR ( 1) B 12 /109. BD*( 1) C 1 - H 6 1.27 7.03 0.085 20. CR ( 1) B 12 /115. BD*( 1) C 4 - C 5 0.95 7.17 0.074 20. CR ( 1) B 12 /118. BD*( 1) C 5 - H 10 1.27 7.03 0.085 21. LP ( 1) C 3 / 35. RY*( 3) C 2 1.02 2.03 0.053 21. LP ( 1) C 3 / 36. RY*( 4) C 2 1.33 0.86 0.040 21. LP ( 1) C 3 / 45. RY*( 3) C 3 2.85 0.78 0.056 21. LP ( 1) C 3 / 55. RY*( 3) C 4 1.02 2.03 0.053 21. LP ( 1) C 3 / 56. RY*( 4) C 4 1.33 0.86 0.040 21. LP ( 1) C 3 /108. BD*( 2) C 1 - C 2 71.50 0.15 0.106 21. LP ( 1) C 3 /116. BD*( 2) C 4 - C 5 71.50 0.15 0.106 22. LP*( 1) B 12 / 27. RY*( 5) C 1 0.76 1.71 0.060 22. LP*( 1) B 12 / 67. RY*( 5) C 5 0.76 1.71 0.060 22. LP*( 1) B 12 /100. RY*( 4) B 12 3.37 0.60 0.075 22. LP*( 1) B 12 /108. BD*( 2) C 1 - C 2 174.96 0.02 0.086 22. LP*( 1) B 12 /116. BD*( 2) C 4 - C 5 174.96 0.02 0.086 108. BD*( 2) C 1 - C 2 / 25. RY*( 3) C 1 2.00 0.99 0.093 108. BD*( 2) C 1 - C 2 / 36. RY*( 4) C 2 2.42 0.71 0.086 116. BD*( 2) C 4 - C 5 / 56. RY*( 4) C 4 2.42 0.71 0.086 116. BD*( 2) C 4 - C 5 / 65. RY*( 3) C 5 2.00 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 1.98270 -0.46496 110(g),111(g),114(v),112(g) 44(v),120(v),109(g),98(v) 43(v) 2. BD ( 2) C 1 - C 2 1.76864 -0.02907 21(v),22(v),45(v),100(v) 108(g) 3. BD ( 1) C 1 - H 6 1.98420 -0.28848 111(v),110(g),33(v),119(v) 97(v),107(g) 4. BD ( 1) C 1 - B 12 1.96996 -0.31779 107(g),112(v),118(v),109(g) 34(v),33(v),73(v),64(v) 119(g) 5. BD ( 1) C 2 - C 3 1.97971 -0.46974 107(g),113(g),117(v),109(v) 54(v),23(v),114(g),112(g) 6. BD ( 1) C 2 - H 7 1.98570 -0.31413 113(v),110(v),43(v),23(v) 107(g) 7. BD ( 1) C 3 - C 4 1.97971 -0.46974 115(g),111(g),112(v),118(v) 34(v),63(v),114(g),117(g) 8. BD ( 1) C 3 - H 8 1.98507 -0.31744 107(v),115(v),33(v),53(v) 111(g),113(g) 9. BD ( 1) C 4 - C 5 1.98270 -0.46496 119(g),113(g),114(v),117(g) 44(v),120(v),118(g),98(v) 43(v) 10. BD ( 2) C 4 - C 5 1.76864 -0.02907 21(v),22(v),45(v),100(v) 116(g) 11. BD ( 1) C 4 - H 9 1.98570 -0.31413 111(v),119(v),43(v),63(v) 115(g) 12. BD ( 1) C 5 - H 10 1.98420 -0.28848 113(v),119(g),53(v),110(v) 97(v),115(g) 13. BD ( 1) C 5 - B 12 1.96996 -0.31779 115(g),117(v),109(v),118(g) 54(v),53(v),89(v),24(v) 110(g) 14. BD ( 1) H 11 - B 12 1.98604 -0.17252 107(v),115(v),23(v),63(v) 15. CR ( 1) C 1 1.99902 -9.79407 34(v),98(v),110(g),111(v) 112(v),97(v) 16. CR ( 1) C 2 1.99910 -9.83479 24(v),44(v),110(v),114(v) 113(v),109(v) 17. CR ( 1) C 3 1.99907 -9.82827 34(v),54(v),107(v),115(v) 112(v),117(v),37(v),57(v) 33(v),53(v) 18. CR ( 1) C 4 1.99910 -9.83479 64(v),44(v),119(v),114(v) 111(v),118(v) 19. CR ( 1) C 5 1.99902 -9.79407 54(v),98(v),119(g),113(v) 117(v),97(v) 20. CR ( 1) B 12 1.99907 -6.36941 109(v),118(v),107(v),115(v) 23(v),63(v) 21. LP ( 1) C 3 1.14688 0.09689 108(v),116(v),45(g),36(v) 56(v),35(v),55(v) 22. LP*( 1) B 12 0.57263 0.22268 108(v),116(v),100(g),27(v) 67(v) 23. RY*( 1) C 1 0.00345 1.46928 24. RY*( 2) C 1 0.00206 1.07487 25. RY*( 3) C 1 0.00089 1.23525 26. RY*( 4) C 1 0.00017 1.62274 27. RY*( 5) C 1 0.00006 1.93663 28. RY*( 6) C 1 0.00006 2.61646 29. RY*( 7) C 1 0.00001 2.42447 30. RY*( 8) C 1 0.00001 2.53957 31. RY*( 9) C 1 0.00000 1.98520 32. RY*( 10) C 1 0.00001 4.46435 33. RY*( 1) C 2 0.00520 1.41808 34. RY*( 2) C 2 0.00313 0.93066 35. RY*( 3) C 2 0.00097 2.12664 36. RY*( 4) C 2 0.00045 0.96092 37. RY*( 5) C 2 0.00030 1.40692 38. RY*( 6) C 2 0.00013 2.44285 39. RY*( 7) C 2 0.00005 3.88153 40. RY*( 8) C 2 0.00001 2.65689 41. RY*( 9) C 2 0.00001 2.99966 42. RY*( 10) C 2 0.00000 1.99317 43. RY*( 1) C 3 0.00435 1.45200 44. RY*( 2) C 3 0.00250 0.91423 45. RY*( 3) C 3 0.00126 0.88094 46. RY*( 4) C 3 0.00052 2.15625 47. RY*( 5) C 3 0.00036 1.23261 48. RY*( 6) C 3 0.00012 2.60787 49. RY*( 7) C 3 0.00005 3.75911 50. RY*( 8) C 3 0.00001 3.23440 51. RY*( 9) C 3 0.00000 2.05216 52. RY*( 10) C 3 0.00001 2.59377 53. RY*( 1) C 4 0.00520 1.41808 54. RY*( 2) C 4 0.00313 0.93066 55. RY*( 3) C 4 0.00097 2.12664 56. RY*( 4) C 4 0.00045 0.96092 57. RY*( 5) C 4 0.00030 1.40692 58. RY*( 6) C 4 0.00013 2.44285 59. RY*( 7) C 4 0.00005 3.88153 60. RY*( 8) C 4 0.00001 2.65689 61. RY*( 9) C 4 0.00001 2.99966 62. RY*( 10) C 4 0.00000 1.99317 63. RY*( 1) C 5 0.00345 1.46928 64. RY*( 2) C 5 0.00206 1.07487 65. RY*( 3) C 5 0.00089 1.23525 66. RY*( 4) C 5 0.00017 1.62274 67. RY*( 5) C 5 0.00006 1.93663 68. RY*( 6) C 5 0.00006 2.61646 69. RY*( 7) C 5 0.00001 2.42447 70. RY*( 8) C 5 0.00001 2.53957 71. RY*( 9) C 5 0.00000 1.98520 72. RY*( 10) C 5 0.00001 4.46435 73. RY*( 1) H 6 0.00144 0.83129 74. RY*( 2) H 6 0.00019 2.42935 75. RY*( 3) H 6 0.00016 2.65095 76. RY*( 4) H 6 0.00001 3.18029 77. RY*( 1) H 7 0.00197 0.76288 78. RY*( 2) H 7 0.00017 2.41162 79. RY*( 3) H 7 0.00007 2.71209 80. RY*( 4) H 7 0.00001 3.18115 81. RY*( 1) H 8 0.00131 0.75717 82. RY*( 2) H 8 0.00021 2.41602 83. RY*( 3) H 8 0.00008 2.71346 84. RY*( 4) H 8 0.00001 3.18624 85. RY*( 1) H 9 0.00197 0.76288 86. RY*( 2) H 9 0.00017 2.41162 87. RY*( 3) H 9 0.00007 2.71209 88. RY*( 4) H 9 0.00001 3.18115 89. RY*( 1) H 10 0.00144 0.83129 90. RY*( 2) H 10 0.00019 2.42935 91. RY*( 3) H 10 0.00016 2.65095 92. RY*( 4) H 10 0.00001 3.18029 93. RY*( 1) H 11 0.00012 0.94479 94. RY*( 2) H 11 0.00004 2.43481 95. RY*( 3) H 11 0.00001 2.60787 96. RY*( 4) H 11 0.00001 3.11699 97. RY*( 1) B 12 0.00331 0.90905 98. RY*( 2) B 12 0.00207 0.64583 99. RY*( 3) B 12 0.00025 0.87130 100. RY*( 4) B 12 0.00022 0.81816 101. RY*( 5) B 12 0.00022 1.75824 102. RY*( 6) B 12 0.00013 3.59380 103. RY*( 7) B 12 0.00008 2.22579 104. RY*( 8) B 12 0.00001 2.02938 105. RY*( 9) B 12 0.00001 2.15996 106. RY*( 10) B 12 0.00000 1.59163 107. BD*( 1) C 1 - C 2 0.01822 0.80122 108. BD*( 2) C 1 - C 2 0.36765 0.24759 116(r),22(v),21(v),36(g) 25(g) 109. BD*( 1) C 1 - H 6 0.01521 0.65930 110. BD*( 1) C 1 - B 12 0.01031 0.74567 111. BD*( 1) C 2 - C 3 0.01838 0.78059 112. BD*( 1) C 2 - H 7 0.01839 0.64057 113. BD*( 1) C 3 - C 4 0.01838 0.78059 114. BD*( 1) C 3 - H 8 0.01273 0.64554 115. BD*( 1) C 4 - C 5 0.01822 0.80122 116. BD*( 2) C 4 - C 5 0.36765 0.24759 108(r),22(v),21(v),56(g) 65(g) 117. BD*( 1) C 4 - H 9 0.01839 0.64057 118. BD*( 1) C 5 - H 10 0.01521 0.65930 119. BD*( 1) C 5 - B 12 0.01031 0.74567 120. BD*( 1) H 11 - B 12 0.00490 0.69172 ------------------------------- Total Lewis 40.45419 ( 96.3195%) Valence non-Lewis 1.48660 ( 3.5395%) 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\21-Ja n-2013\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\Title C ard Required\\-1,1\C,0,0.,1.277469,-0.720666\C,0,0.,1.219784,0.677034\ C,0,0.,0.,1.374895\C,0,0.,-1.219784,0.677034\C,0,0.,-1.277469,-0.72066 6\H,0,0.,2.282823,-1.159578\H,0,0.,2.141811,1.270981\H,0,0.,0.,2.46654 7\H,0,0.,-2.141811,1.270981\H,0,0.,-2.282823,-1.159578\H,0,0.,0.,-2.75 1285\B,0,0.,0.,-1.532772\\Version=EM64L-G09RevC.01\State=1-A1\HF=-219. 0205298\RMSD=8.056e-09\Dipole=0.,0.,1.1199522\Quadrupole=2.4458157,1.0 48557,-3.4943727,0.,0.,0.\PG=C02V [C2(H1B1C1H1),SGV(C4H4)]\\@ ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 0 minutes 57.9 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 13:32:53 2013.