Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 560. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Dec-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\smc112\Desktop\3rd year computational lab\Sc_benzene_n bo.chk Default route: MaxDisk=10GB --------------------------------------------------- # 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=1,40=1/1,7; 99/5=1,9=1/99; ----------- benzene nbo ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.33576 -0.40639 0. C -0.31582 -1.35999 0.00007 C 1.01981 -0.9536 -0.00006 C 1.33573 0.4065 0.00001 C 0.31593 1.35996 0.00006 C -1.01989 0.95352 -0.00006 H -2.37476 -0.72263 -0.00007 H -0.56168 -2.41787 0.00008 H 1.81322 -1.69524 -0.00015 H 2.3748 0.72248 0.00001 H 0.56154 2.41789 0.00001 H -1.81312 1.69536 -0.00006 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335761 -0.406391 0.000004 2 6 0 -0.315820 -1.359989 0.000067 3 6 0 1.019810 -0.953600 -0.000055 4 6 0 1.335726 0.406504 0.000008 5 6 0 0.315934 1.359960 0.000061 6 6 0 -1.019889 0.953518 -0.000057 7 1 0 -2.374763 -0.722630 -0.000065 8 1 0 -0.561676 -2.417868 0.000078 9 1 0 1.813217 -1.695237 -0.000148 10 1 0 2.374802 0.722479 0.000009 11 1 0 0.561541 2.417890 0.000015 12 1 0 -1.813119 1.695355 -0.000059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396291 0.000000 3 C 2.418295 1.396088 0.000000 4 C 2.792426 2.418285 1.396311 0.000000 5 C 2.418283 2.792352 2.418264 1.396086 0.000000 6 C 1.396112 2.418270 2.792395 2.418295 1.396287 7 H 1.086063 2.155335 3.402422 3.878489 3.402504 8 H 2.155283 1.086073 2.155268 3.402530 3.878425 9 H 3.402526 2.155270 1.086057 2.155299 3.402365 10 H 3.878483 3.402370 2.155282 1.086056 2.155301 11 H 3.402400 3.878419 3.402493 2.155235 1.086067 12 H 2.155275 3.402504 3.878460 3.402406 2.155309 6 7 8 9 10 6 C 0.000000 7 H 2.155263 0.000000 8 H 3.402382 2.482159 0.000000 9 H 3.878453 4.299435 2.482401 0.000000 10 H 3.402544 4.964545 4.299382 2.482081 0.000000 11 H 2.155297 4.299390 4.964492 4.299362 2.482406 12 H 1.086065 2.482357 4.299386 4.964517 4.299439 11 12 11 H 0.000000 12 H 2.482150 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] 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 -1.335757 0.406406 -0.000004 2 6 0 -0.315805 1.359992 -0.000067 3 6 0 1.019821 0.953588 0.000055 4 6 0 1.335722 -0.406519 -0.000008 5 6 0 0.315919 -1.359963 -0.000061 6 6 0 -1.019900 -0.953507 0.000057 7 1 0 -2.374755 0.722657 0.000065 8 1 0 -0.561649 2.417874 -0.000078 9 1 0 1.813236 1.695217 0.000148 10 1 0 2.374794 -0.722505 -0.000009 11 1 0 0.561514 -2.417897 -0.000015 12 1 0 -1.813138 -1.695335 0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6908686 5.6907059 2.8453936 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2654203388 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.18D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.258219364 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0101 ********************************************************************** 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 -- -10.18793 -10.18766 -10.18766 -10.18711 -10.18711 Alpha occ. eigenvalues -- -10.18684 -0.84678 -0.74005 -0.74005 -0.59741 Alpha occ. eigenvalues -- -0.59740 -0.51795 -0.45822 -0.43854 -0.41657 Alpha occ. eigenvalues -- -0.41656 -0.35999 -0.33962 -0.33961 -0.24691 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00267 0.00267 0.09116 0.14516 0.14517 Alpha virt. eigenvalues -- 0.16190 0.18187 0.18187 0.19074 0.30072 Alpha virt. eigenvalues -- 0.30073 0.31820 0.31822 0.46726 0.52696 Alpha virt. eigenvalues -- 0.54834 0.55032 0.56115 0.59183 0.60124 Alpha virt. eigenvalues -- 0.60125 0.60154 0.60155 0.62467 0.62467 Alpha virt. eigenvalues -- 0.66712 0.66712 0.74251 0.81989 0.81990 Alpha virt. eigenvalues -- 0.82632 0.84427 0.84428 0.92462 0.93700 Alpha virt. eigenvalues -- 0.93701 0.95846 1.07892 1.07893 1.12962 Alpha virt. eigenvalues -- 1.12968 1.20179 1.26174 1.30038 1.40666 Alpha virt. eigenvalues -- 1.40667 1.42836 1.42838 1.43162 1.43164 Alpha virt. eigenvalues -- 1.75002 1.75784 1.81486 1.88214 1.92376 Alpha virt. eigenvalues -- 1.92377 1.96914 1.96914 1.97803 1.97803 Alpha virt. eigenvalues -- 2.02383 2.07418 2.07419 2.29653 2.29655 Alpha virt. eigenvalues -- 2.35667 2.35671 2.36698 2.41103 2.41494 Alpha virt. eigenvalues -- 2.41497 2.44331 2.44332 2.49462 2.49465 Alpha virt. eigenvalues -- 2.52597 2.59338 2.60037 2.60038 2.65789 Alpha virt. eigenvalues -- 2.77196 2.81148 2.81151 3.04929 3.04933 Alpha virt. eigenvalues -- 3.19265 3.23527 3.24815 3.24816 3.39479 Alpha virt. eigenvalues -- 3.50924 3.50926 3.95291 4.13046 4.16187 Alpha virt. eigenvalues -- 4.16188 4.43904 4.43905 4.83092 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18793 -10.18766 -10.18766 -10.18711 -10.18711 1 1 C 1S 0.40708 -0.55513 0.14196 0.55303 -0.15150 2 2S 0.01984 -0.02751 0.00704 0.02783 -0.00762 3 2PX -0.00013 -0.00002 -0.00008 0.00015 -0.00011 4 2PY 0.00004 -0.00007 -0.00028 -0.00011 -0.00020 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00257 0.00563 -0.00145 -0.01117 0.00307 7 3PX 0.00033 0.00053 0.00031 -0.00230 0.00108 8 3PY -0.00010 0.00023 0.00143 0.00111 0.00116 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00394 0.00527 -0.00137 -0.00493 0.00128 11 4YY -0.00403 0.00537 -0.00135 -0.00483 0.00139 12 4ZZ -0.00408 0.00539 -0.00138 -0.00524 0.00144 13 4XY -0.00004 0.00002 -0.00004 -0.00001 -0.00012 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 0.40505 -0.15273 0.55175 -0.14586 0.55504 17 2S 0.01974 -0.00757 0.02734 -0.00734 0.02793 18 2PX -0.00003 -0.00028 -0.00008 0.00021 0.00010 19 2PY 0.00013 -0.00007 -0.00002 0.00010 -0.00016 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00254 0.00152 -0.00556 0.00296 -0.01118 22 3PX 0.00008 0.00143 0.00030 -0.00124 -0.00094 23 3PY -0.00034 0.00022 0.00050 -0.00098 0.00237 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00402 0.00146 -0.00534 0.00133 -0.00485 26 4YY -0.00392 0.00147 -0.00524 0.00125 -0.00495 27 4ZZ -0.00406 0.00148 -0.00536 0.00138 -0.00526 28 4XY -0.00003 0.00005 -0.00001 -0.00012 -0.00001 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 0.40436 0.40077 0.40983 -0.40742 -0.40318 32 2S 0.01970 0.01986 0.02031 -0.02050 -0.02029 33 2PX 0.00010 -0.00015 0.00014 -0.00002 0.00021 34 2PY 0.00009 0.00016 -0.00015 0.00021 -0.00003 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00253 -0.00402 -0.00415 0.00817 0.00812 37 3PX -0.00026 0.00095 -0.00048 -0.00063 -0.00206 38 3PY -0.00024 -0.00058 0.00099 -0.00201 -0.00048 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00396 -0.00381 -0.00395 0.00368 0.00348 41 4YY -0.00397 -0.00387 -0.00390 0.00351 0.00364 42 4ZZ -0.00405 -0.00389 -0.00398 0.00386 0.00382 43 4XY 0.00007 0.00004 0.00004 0.00003 0.00004 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 0.40461 0.55617 -0.14279 0.55163 -0.15200 47 2S 0.01972 0.02756 -0.00708 0.02775 -0.00765 48 2PX 0.00013 -0.00002 -0.00008 -0.00015 0.00011 49 2PY -0.00004 -0.00007 -0.00028 0.00011 0.00020 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00255 -0.00563 0.00146 -0.01108 0.00306 52 3PX -0.00033 0.00052 0.00031 0.00226 -0.00107 53 3PY 0.00010 0.00023 0.00142 -0.00110 -0.00117 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00392 -0.00528 0.00138 -0.00492 0.00129 56 4YY -0.00401 -0.00538 0.00136 -0.00482 0.00140 57 4ZZ -0.00406 -0.00540 0.00139 -0.00523 0.00144 58 4XY -0.00004 -0.00002 0.00004 -0.00001 -0.00012 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 0.40381 0.15577 -0.55105 -0.14416 0.55530 62 2S 0.01968 0.00772 -0.02731 -0.00725 0.02794 63 2PX 0.00003 -0.00028 -0.00008 -0.00021 -0.00010 64 2PY -0.00013 -0.00007 -0.00002 -0.00010 0.00016 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00252 -0.00156 0.00554 0.00287 -0.01117 67 3PX -0.00008 0.00143 0.00030 0.00125 0.00093 68 3PY 0.00034 0.00022 0.00049 0.00094 -0.00236 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00401 -0.00149 0.00533 0.00131 -0.00486 71 4YY -0.00391 -0.00150 0.00523 0.00123 -0.00495 72 4ZZ -0.00405 -0.00151 0.00535 0.00137 -0.00526 73 4XY -0.00003 -0.00005 0.00001 -0.00012 -0.00001 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 C 1S 0.40588 -0.39948 -0.41072 -0.40969 -0.40124 77 2S 0.01978 -0.01980 -0.02036 -0.02061 -0.02019 78 2PX -0.00010 -0.00015 0.00014 0.00002 -0.00021 79 2PY -0.00009 0.00016 -0.00015 -0.00021 0.00003 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00255 0.00402 0.00417 0.00827 0.00809 82 3PX 0.00025 0.00095 -0.00048 0.00066 0.00205 83 3PY 0.00024 -0.00058 0.00099 0.00203 0.00047 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00397 0.00380 0.00396 0.00370 0.00346 86 4YY -0.00398 0.00386 0.00391 0.00353 0.00362 87 4ZZ -0.00407 0.00388 0.00399 0.00388 0.00380 88 4XY 0.00007 -0.00004 -0.00004 0.00003 0.00004 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00021 0.00028 -0.00007 -0.00029 0.00008 92 2S 0.00089 -0.00082 0.00021 0.00048 -0.00013 93 3PX -0.00003 0.00010 -0.00002 -0.00019 0.00004 94 3PY 0.00001 -0.00003 0.00002 0.00005 -0.00004 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00020 0.00008 -0.00028 0.00008 -0.00029 97 2S 0.00089 -0.00023 0.00081 -0.00012 0.00048 98 3PX -0.00001 0.00002 -0.00002 0.00004 -0.00004 99 3PY 0.00003 -0.00003 0.00010 -0.00004 0.00019 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00020 -0.00020 -0.00021 0.00022 0.00021 102 2S 0.00089 0.00059 0.00060 -0.00036 -0.00035 103 3PX 0.00002 0.00006 0.00005 -0.00012 -0.00009 104 3PY 0.00002 0.00004 0.00006 -0.00008 -0.00011 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00020 -0.00028 0.00007 -0.00029 0.00008 107 2S 0.00089 0.00082 -0.00021 0.00048 -0.00013 108 3PX 0.00003 0.00010 -0.00002 0.00019 -0.00004 109 3PY -0.00001 -0.00003 0.00002 -0.00005 0.00004 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00020 -0.00008 0.00028 0.00008 -0.00029 112 2S 0.00089 0.00023 -0.00081 -0.00013 0.00048 113 3PX 0.00001 0.00002 -0.00002 -0.00004 0.00004 114 3PY -0.00003 -0.00003 0.00010 0.00004 -0.00019 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00020 0.00020 0.00021 0.00022 0.00021 117 2S 0.00089 -0.00059 -0.00060 -0.00035 -0.00035 118 3PX -0.00002 0.00006 0.00005 0.00012 0.00009 119 3PY -0.00002 0.00004 0.00006 0.00008 0.00011 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18684 -0.84678 -0.74005 -0.74005 -0.59741 1 1 C 1S 0.40359 -0.09417 0.12949 0.02064 0.09440 2 2S 0.02089 0.18013 -0.25523 -0.04068 -0.19530 3 2PX 0.00020 0.05966 -0.02861 0.02937 0.03542 4 2PY -0.00006 -0.01817 -0.01017 0.10990 -0.09577 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00005 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00002 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 9 H 1S 0.22184 102 2S 0.12067 0.17048 103 3PX 0.00000 0.00000 0.00035 104 3PY 0.00000 0.00000 0.00000 0.00032 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 106 10 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 107 2S -0.00090 -0.00453 0.00000 -0.00005 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00002 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 10 H 1S 0.22184 107 2S 0.12067 0.17048 108 3PX 0.00000 0.00000 0.00050 109 3PY 0.00000 0.00000 0.00000 0.00016 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 111 11 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 112 2S -0.00090 -0.00453 -0.00003 -0.00003 0.00000 113 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 11 H 1S 0.22184 112 2S 0.12068 0.17050 113 3PX 0.00000 0.00000 0.00015 114 3PY 0.00000 0.00000 0.00000 0.00052 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 116 12 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 117 2S -0.00090 -0.00453 -0.00005 0.00000 0.00000 118 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.22183 117 2S 0.12067 0.17048 118 3PX 0.00000 0.00000 0.00035 119 3PY 0.00000 0.00000 0.00000 0.00032 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71314 3 2PX 0.74691 4 2PY 0.76008 5 2PZ 0.56283 6 3S 0.50812 7 3PX 0.21030 8 3PY 0.16890 9 3PZ 0.42622 10 4XX 0.00040 11 4YY 0.00008 12 4ZZ -0.02442 13 4XY 0.01173 14 4XZ 0.00243 15 4YZ 0.00576 16 2 C 1S 1.99192 17 2S 0.71314 18 2PX 0.76061 19 2PY 0.74639 20 2PZ 0.56284 21 3S 0.50811 22 3PX 0.16720 23 3PY 0.21197 24 3PZ 0.42621 25 4XX 0.00023 26 4YY 0.00057 27 4ZZ -0.02442 28 4XY 0.01142 29 4XZ 0.00590 30 4YZ 0.00230 31 3 C 1S 1.99192 32 2S 0.71313 33 2PX 0.75300 34 2PY 0.75399 35 2PZ 0.56283 36 3S 0.50816 37 3PX 0.19126 38 3PY 0.18796 39 3PZ 0.42623 40 4XX -0.00067 41 4YY -0.00070 42 4ZZ -0.02442 43 4XY 0.01358 44 4XZ 0.00397 45 4YZ 0.00423 46 4 C 1S 1.99192 47 2S 0.71314 48 2PX 0.74696 49 2PY 0.76004 50 2PZ 0.56284 51 3S 0.50812 52 3PX 0.21026 53 3PY 0.16893 54 3PZ 0.42622 55 4XX 0.00040 56 4YY 0.00008 57 4ZZ -0.02442 58 4XY 0.01173 59 4XZ 0.00244 60 4YZ 0.00576 61 5 C 1S 1.99192 62 2S 0.71314 63 2PX 0.76058 64 2PY 0.74642 65 2PZ 0.56284 66 3S 0.50811 67 3PX 0.16722 68 3PY 0.21195 69 3PZ 0.42621 70 4XX 0.00023 71 4YY 0.00057 72 4ZZ -0.02442 73 4XY 0.01142 74 4XZ 0.00590 75 4YZ 0.00230 76 6 C 1S 1.99192 77 2S 0.71313 78 2PX 0.75294 79 2PY 0.75406 80 2PZ 0.56283 81 3S 0.50816 82 3PX 0.19131 83 3PY 0.18791 84 3PZ 0.42623 85 4XX -0.00067 86 4YY -0.00069 87 4ZZ -0.02442 88 4XY 0.01358 89 4XZ 0.00396 90 4YZ 0.00423 91 7 H 1S 0.53873 92 2S 0.36397 93 3PX 0.00765 94 3PY 0.00248 95 3PZ 0.00275 96 8 H 1S 0.53873 97 2S 0.36398 98 3PX 0.00227 99 3PY 0.00786 100 3PZ 0.00275 101 9 H 1S 0.53873 102 2S 0.36397 103 3PX 0.00528 104 3PY 0.00485 105 3PZ 0.00275 106 10 H 1S 0.53873 107 2S 0.36396 108 3PX 0.00765 109 3PY 0.00248 110 3PZ 0.00275 111 11 H 1S 0.53873 112 2S 0.36398 113 3PX 0.00227 114 3PY 0.00786 115 3PZ 0.00275 116 12 H 1S 0.53873 117 2S 0.36397 118 3PX 0.00527 119 3PY 0.00486 120 3PZ 0.00275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803141 0.549438 -0.035796 -0.040510 -0.035795 0.549614 2 C 0.549438 4.803139 0.549606 -0.035795 -0.040522 -0.035793 3 C -0.035796 0.549606 4.803209 0.549453 -0.035792 -0.040515 4 C -0.040510 -0.035795 0.549453 4.803136 0.549602 -0.035796 5 C -0.035795 -0.040522 -0.035792 0.549602 4.803136 0.549444 6 C 0.549614 -0.035793 -0.040515 -0.035796 0.549444 4.803211 7 H 0.368558 -0.042251 0.004829 0.000601 0.004829 -0.042251 8 H -0.042255 0.368555 -0.042253 0.004829 0.000601 0.004829 9 H 0.004828 -0.042247 0.368564 -0.042249 0.004830 0.000601 10 H 0.000601 0.004830 -0.042253 0.368559 -0.042251 0.004828 11 H 0.004829 0.000601 0.004829 -0.042254 0.368556 -0.042255 12 H -0.042248 0.004829 0.000601 0.004829 -0.042247 0.368563 7 8 9 10 11 12 1 C 0.368558 -0.042255 0.004828 0.000601 0.004829 -0.042248 2 C -0.042251 0.368555 -0.042247 0.004830 0.000601 0.004829 3 C 0.004829 -0.042253 0.368564 -0.042253 0.004829 0.000601 4 C 0.000601 0.004829 -0.042249 0.368559 -0.042254 0.004829 5 C 0.004829 0.000601 0.004830 -0.042251 0.368556 -0.042247 6 C -0.042251 0.004829 0.000601 0.004828 -0.042255 0.368563 7 H 0.634526 -0.006453 -0.000189 0.000015 -0.000189 -0.006455 8 H -0.006453 0.634545 -0.006455 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006455 0.634525 -0.006456 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006456 0.634527 -0.006453 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006453 0.634547 -0.006455 12 H -0.006455 -0.000189 0.000015 -0.000189 -0.006455 0.634524 Mulliken charges: 1 1 C -0.084407 2 C -0.084390 3 C -0.084480 4 C -0.084404 5 C -0.084390 6 C -0.084480 7 H 0.084432 8 H 0.084421 9 H 0.084422 10 H 0.084432 11 H 0.084420 12 H 0.084423 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000025 2 C 0.000031 3 C -0.000058 4 C 0.000028 5 C 0.000030 6 C -0.000057 Electronic spatial extent (au): = 458.0729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4719 YY= -31.4728 ZZ= -38.5315 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3535 YY= 2.3526 ZZ= -4.7061 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0023 YYY= -0.0017 ZZZ= 0.0001 XYY= -0.0022 XXY= 0.0017 XXZ= 0.0007 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.6742 YYYY= -270.6756 ZZZZ= -39.8992 XXXY= 0.0004 XXXZ= -0.0004 YYYX= 0.0005 YYYZ= -0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2251 XXZZ= -60.4102 YYZZ= -60.4089 XXYZ= 0.0007 YYXZ= 0.0005 ZZXY= -0.0001 N-N= 2.032654203388D+02 E-N=-9.439022935953D+02 KE= 2.299465687392D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187930 15.870317 2 O -10.187665 15.875473 3 O -10.187663 15.875472 4 O -10.187112 15.885359 5 O -10.187110 15.885359 6 O -10.186845 15.893477 7 O -0.846781 1.490454 8 O -0.740049 1.605411 9 O -0.740049 1.605419 10 O -0.597406 1.464528 11 O -0.597403 1.464493 12 O -0.517953 0.936783 13 O -0.458219 1.301996 14 O -0.438544 1.446483 15 O -0.416567 1.212116 16 O -0.416562 1.212132 17 O -0.359988 0.932277 18 O -0.339625 1.390293 19 O -0.339606 1.390296 20 O -0.246910 1.117566 21 O -0.246908 1.117580 22 V 0.002667 1.352465 23 V 0.002675 1.352458 24 V 0.091160 0.908886 25 V 0.145164 0.956707 26 V 0.145167 0.956721 27 V 0.161899 1.640308 28 V 0.181868 1.212427 29 V 0.181875 1.212424 30 V 0.190744 1.131409 31 V 0.300724 1.472914 32 V 0.300733 1.472914 33 V 0.318203 1.525550 34 V 0.318221 1.525507 35 V 0.467257 1.458981 36 V 0.526957 1.993654 37 V 0.548337 2.908082 38 V 0.550318 1.681350 39 V 0.561149 1.936027 40 V 0.591832 1.506294 41 V 0.601243 2.488805 42 V 0.601253 2.488816 43 V 0.601535 2.040082 44 V 0.601551 2.040050 45 V 0.624668 1.981562 46 V 0.624675 1.981600 47 V 0.667119 2.202995 48 V 0.667125 2.202980 49 V 0.742513 2.250299 50 V 0.819893 2.601619 51 V 0.819898 2.601591 52 V 0.826321 2.918581 53 V 0.844275 2.381461 54 V 0.844281 2.381467 55 V 0.924616 2.493115 56 V 0.936998 2.434509 57 V 0.937010 2.434596 58 V 0.958456 2.939223 59 V 1.078919 2.075264 60 V 1.078926 2.075273 61 V 1.129618 2.258499 62 V 1.129678 2.258515 63 V 1.201793 2.358456 64 V 1.261738 2.396463 65 V 1.300378 2.363396 66 V 1.406661 2.491290 67 V 1.406669 2.491298 68 V 1.428364 2.555566 69 V 1.428383 2.555586 70 V 1.431622 2.479008 71 V 1.431635 2.478997 72 V 1.750025 2.893979 73 V 1.757838 3.068525 74 V 1.814858 3.088142 75 V 1.882137 2.983726 76 V 1.923762 3.299623 77 V 1.923773 3.299633 78 V 1.969142 3.307617 79 V 1.969145 3.307621 80 V 1.978026 3.022648 81 V 1.978035 3.022662 82 V 2.023834 2.966076 83 V 2.074181 3.347384 84 V 2.074193 3.347337 85 V 2.296530 3.515725 86 V 2.296550 3.515687 87 V 2.356669 3.484745 88 V 2.356712 3.484753 89 V 2.366985 3.251799 90 V 2.411032 3.272240 91 V 2.414941 3.342705 92 V 2.414972 3.342806 93 V 2.443309 3.813939 94 V 2.443323 3.813922 95 V 2.494623 4.091540 96 V 2.494649 4.091603 97 V 2.525969 3.849208 98 V 2.593376 3.753145 99 V 2.600373 3.594356 100 V 2.600380 3.594363 101 V 2.657886 3.926158 102 V 2.771963 3.826401 103 V 2.811476 4.249484 104 V 2.811511 4.249480 105 V 3.049295 4.437290 106 V 3.049327 4.437439 107 V 3.192652 5.012978 108 V 3.235273 4.848999 109 V 3.248147 4.868904 110 V 3.248161 4.868849 111 V 3.394788 4.946375 112 V 3.509238 5.397569 113 V 3.509256 5.397614 114 V 3.952911 5.926571 115 V 4.130455 10.116817 116 V 4.161867 10.149937 117 V 4.161878 10.149955 118 V 4.439044 9.908764 119 V 4.439053 9.908747 120 V 4.830924 10.081129 Total kinetic energy from orbitals= 2.299465687392D+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: benzene nbo Storage needed: 43764 in NPA, 58119 in NBO ( 268434640 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99910 -10.04020 2 C 1 S Val( 2S) 0.96398 -0.16543 3 C 1 S Ryd( 3S) 0.00055 1.21907 4 C 1 S Ryd( 4S) 0.00003 4.03357 5 C 1 px Val( 2p) 1.18780 -0.04682 6 C 1 px Ryd( 3p) 0.00514 1.08965 7 C 1 py Val( 2p) 1.07590 -0.03092 8 C 1 py Ryd( 3p) 0.00442 0.73379 9 C 1 pz Val( 2p) 0.99845 -0.09665 10 C 1 pz Ryd( 3p) 0.00061 0.62618 11 C 1 dxy Ryd( 3d) 0.00066 2.49675 12 C 1 dxz Ryd( 3d) 0.00032 1.91066 13 C 1 dyz Ryd( 3d) 0.00049 1.94874 14 C 1 dx2y2 Ryd( 3d) 0.00071 2.54513 15 C 1 dz2 Ryd( 3d) 0.00037 2.35778 16 C 2 S Cor( 1S) 1.99910 -10.04019 17 C 2 S Val( 2S) 0.96397 -0.16542 18 C 2 S Ryd( 3S) 0.00055 1.21899 19 C 2 S Ryd( 4S) 0.00003 4.03365 20 C 2 px Val( 2p) 1.07138 -0.03027 21 C 2 px Ryd( 3p) 0.00439 0.71944 22 C 2 py Val( 2p) 1.19233 -0.04747 23 C 2 py Ryd( 3p) 0.00517 1.10403 24 C 2 pz Val( 2p) 0.99845 -0.09664 25 C 2 pz Ryd( 3p) 0.00061 0.62618 26 C 2 dxy Ryd( 3d) 0.00064 2.48195 27 C 2 dxz Ryd( 3d) 0.00050 1.95029 28 C 2 dyz Ryd( 3d) 0.00031 1.90911 29 C 2 dx2y2 Ryd( 3d) 0.00073 2.55993 30 C 2 dz2 Ryd( 3d) 0.00037 2.35778 31 C 3 S Cor( 1S) 1.99910 -10.04019 32 C 3 S Val( 2S) 0.96397 -0.16542 33 C 3 S Ryd( 3S) 0.00055 1.21908 34 C 3 S Ryd( 4S) 0.00003 4.03354 35 C 3 px Val( 2p) 1.13642 -0.03952 36 C 3 px Ryd( 3p) 0.00481 0.92617 37 C 3 py Val( 2p) 1.12729 -0.03823 38 C 3 py Ryd( 3p) 0.00475 0.89727 39 C 3 pz Val( 2p) 0.99846 -0.09665 40 C 3 pz Ryd( 3p) 0.00061 0.62617 41 C 3 dxy Ryd( 3d) 0.00076 2.58420 42 C 3 dxz Ryd( 3d) 0.00040 1.92823 43 C 3 dyz Ryd( 3d) 0.00041 1.93118 44 C 3 dx2y2 Ryd( 3d) 0.00061 2.45769 45 C 3 dz2 Ryd( 3d) 0.00037 2.35778 46 C 4 S Cor( 1S) 1.99910 -10.04019 47 C 4 S Val( 2S) 0.96397 -0.16542 48 C 4 S Ryd( 3S) 0.00055 1.21908 49 C 4 S Ryd( 4S) 0.00003 4.03355 50 C 4 px Val( 2p) 1.18785 -0.04682 51 C 4 px Ryd( 3p) 0.00514 1.08972 52 C 4 py Val( 2p) 1.07585 -0.03091 53 C 4 py Ryd( 3p) 0.00442 0.73371 54 C 4 pz Val( 2p) 0.99845 -0.09664 55 C 4 pz Ryd( 3p) 0.00061 0.62618 56 C 4 dxy Ryd( 3d) 0.00066 2.49664 57 C 4 dxz Ryd( 3d) 0.00032 1.91073 58 C 4 dyz Ryd( 3d) 0.00049 1.94868 59 C 4 dx2y2 Ryd( 3d) 0.00071 2.54525 60 C 4 dz2 Ryd( 3d) 0.00037 2.35779 61 C 5 S Cor( 1S) 1.99910 -10.04019 62 C 5 S Val( 2S) 0.96396 -0.16542 63 C 5 S Ryd( 3S) 0.00055 1.21900 64 C 5 S Ryd( 4S) 0.00003 4.03364 65 C 5 px Val( 2p) 1.07135 -0.03027 66 C 5 px Ryd( 3p) 0.00439 0.71939 67 C 5 py Val( 2p) 1.19237 -0.04747 68 C 5 py Ryd( 3p) 0.00517 1.10408 69 C 5 pz Val( 2p) 0.99845 -0.09664 70 C 5 pz Ryd( 3p) 0.00061 0.62618 71 C 5 dxy Ryd( 3d) 0.00064 2.48187 72 C 5 dxz Ryd( 3d) 0.00050 1.95025 73 C 5 dyz Ryd( 3d) 0.00031 1.90916 74 C 5 dx2y2 Ryd( 3d) 0.00073 2.56004 75 C 5 dz2 Ryd( 3d) 0.00037 2.35778 76 C 6 S Cor( 1S) 1.99910 -10.04019 77 C 6 S Val( 2S) 0.96398 -0.16543 78 C 6 S Ryd( 3S) 0.00055 1.21908 79 C 6 S Ryd( 4S) 0.00003 4.03354 80 C 6 px Val( 2p) 1.13634 -0.03951 81 C 6 px Ryd( 3p) 0.00481 0.92604 82 C 6 py Val( 2p) 1.12737 -0.03823 83 C 6 py Ryd( 3p) 0.00475 0.89739 84 C 6 pz Val( 2p) 0.99846 -0.09665 85 C 6 pz Ryd( 3p) 0.00061 0.62617 86 C 6 dxy Ryd( 3d) 0.00076 2.58421 87 C 6 dxz Ryd( 3d) 0.00040 1.92812 88 C 6 dyz Ryd( 3d) 0.00041 1.93129 89 C 6 dx2y2 Ryd( 3d) 0.00061 2.45767 90 C 6 dz2 Ryd( 3d) 0.00037 2.35778 91 H 7 S Val( 1S) 0.76002 0.09829 92 H 7 S Ryd( 2S) 0.00083 0.57219 93 H 7 px Ryd( 2p) 0.00039 2.98825 94 H 7 py Ryd( 2p) 0.00009 2.58211 95 H 7 pz Ryd( 2p) 0.00012 2.23655 96 H 8 S Val( 1S) 0.76002 0.09828 97 H 8 S Ryd( 2S) 0.00083 0.57220 98 H 8 px Ryd( 2p) 0.00008 2.56571 99 H 8 py Ryd( 2p) 0.00040 3.00465 100 H 8 pz Ryd( 2p) 0.00012 2.23654 101 H 9 S Val( 1S) 0.76002 0.09829 102 H 9 S Ryd( 2S) 0.00083 0.57218 103 H 9 px Ryd( 2p) 0.00025 2.80167 104 H 9 py Ryd( 2p) 0.00023 2.76871 105 H 9 pz Ryd( 2p) 0.00012 2.23655 106 H 10 S Val( 1S) 0.76002 0.09829 107 H 10 S Ryd( 2S) 0.00083 0.57218 108 H 10 px Ryd( 2p) 0.00039 2.98833 109 H 10 py Ryd( 2p) 0.00009 2.58205 110 H 10 pz Ryd( 2p) 0.00012 2.23655 111 H 11 S Val( 1S) 0.76002 0.09829 112 H 11 S Ryd( 2S) 0.00083 0.57220 113 H 11 px Ryd( 2p) 0.00008 2.56566 114 H 11 py Ryd( 2p) 0.00040 3.00471 115 H 11 pz Ryd( 2p) 0.00012 2.23655 116 H 12 S Val( 1S) 0.76002 0.09829 117 H 12 S Ryd( 2S) 0.00083 0.57218 118 H 12 px Ryd( 2p) 0.00025 2.80154 119 H 12 py Ryd( 2p) 0.00023 2.76882 120 H 12 pz Ryd( 2p) 0.00012 2.23655 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23854 1.99910 4.22612 0.01331 6.23854 C 2 -0.23854 1.99910 4.22613 0.01331 6.23854 C 3 -0.23855 1.99910 4.22614 0.01331 6.23855 C 4 -0.23854 1.99910 4.22612 0.01331 6.23854 C 5 -0.23854 1.99910 4.22613 0.01331 6.23854 C 6 -0.23856 1.99910 4.22614 0.01331 6.23856 H 7 0.23855 0.00000 0.76002 0.00144 0.76145 H 8 0.23854 0.00000 0.76002 0.00144 0.76146 H 9 0.23855 0.00000 0.76002 0.00144 0.76145 H 10 0.23855 0.00000 0.76002 0.00144 0.76145 H 11 0.23854 0.00000 0.76002 0.00144 0.76146 H 12 0.23855 0.00000 0.76002 0.00144 0.76145 ======================================================================= * Total * 0.00000 11.99462 29.91691 0.08846 42.00000 Natural Population -------------------------------------------------------- Core 11.99462 ( 99.9552% of 12) Valence 29.91691 ( 99.7230% of 30) Natural Minimal Basis 41.91154 ( 99.7894% of 42) Natural Rydberg Basis 0.08846 ( 0.2106% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 2 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 3 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 5 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.26)3p( 0.01) H 7 1S( 0.76) H 8 1S( 0.76) H 9 1S( 0.76) H 10 1S( 0.76) H 11 1S( 0.76) H 12 1S( 0.76) 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 38.77568 3.22432 6 12 0 3 3 3 0.44 2(2) 1.90 38.77568 3.22432 6 12 0 3 3 3 0.44 3(1) 1.80 38.77568 3.22432 6 12 0 3 3 3 0.44 4(2) 1.80 38.77568 3.22432 6 12 0 3 3 3 0.44 5(1) 1.70 38.77568 3.22432 6 12 0 3 3 3 0.44 6(2) 1.70 38.77568 3.22432 6 12 0 3 3 3 0.44 7(1) 1.60 40.77476 1.22524 6 15 0 0 0 3 0.44 8(2) 1.60 40.10804 1.89196 6 14 0 1 1 3 0.44 9(3) 1.60 40.77476 1.22524 6 15 0 0 0 3 0.44 10(1) 1.50 40.77476 1.22524 6 15 0 0 0 3 0.44 11(2) 1.50 40.10804 1.89196 6 14 0 1 1 3 0.44 12(3) 1.50 40.77476 1.22524 6 15 0 0 0 3 0.44 13(1) 1.60 40.77476 1.22524 6 15 0 0 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99464 ( 99.955% of 12) Valence Lewis 28.78012 ( 95.934% of 30) ================== ============================ Total Lewis 40.77476 ( 97.083% of 42) ----------------------------------------------------- Valence non-Lewis 1.16530 ( 2.775% of 42) Rydberg non-Lewis 0.05993 ( 0.143% of 42) ================== ============================ Total non-Lewis 1.22524 ( 2.917% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98096) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.5730 -0.0097 0.5639 0.0343 -0.0001 0.0000 0.0164 0.0000 0.0000 0.0026 -0.0109 ( 50.00%) 0.7071* C 2 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 -0.6011 -0.0336 -0.5339 0.0120 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0004 -0.0109 2. (1.98097) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.1618 -0.0272 -0.7875 -0.0231 0.0000 0.0000 -0.0086 0.0000 0.0000 -0.0142 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.2019 -0.0346 0.7782 0.0087 0.0000 0.0000 -0.0059 0.0000 0.0000 -0.0155 -0.0109 3. (1.66533) BD ( 2) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.9997 -0.0133 0.0000 0.0134 -0.0141 0.0000 0.0000 ( 50.00%) 0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0058 0.0186 0.0000 0.0000 4. (1.98305) BD ( 1) C 1 - H 7 ( 62.04%) 0.7876* C 1 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.8025 -0.0140 -0.2442 0.0043 0.0000 0.0000 0.0093 0.0000 0.0000 -0.0138 0.0105 ( 37.96%) 0.6161* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0218 0.0066 0.0000 5. (1.98098) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.7748 0.0249 -0.2143 0.0256 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0129 -0.0109 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.7629 -0.0064 0.2536 0.0351 -0.0001 0.0000 -0.0079 0.0000 0.0000 0.0146 -0.0109 6. (1.66534) BD ( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 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 0.9997 -0.0133 0.0000 0.0132 -0.0143 0.0000 0.0000 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0190 -0.0046 0.0000 0.0000 7. (1.98305) BD ( 1) C 2 - H 8 ( 62.04%) 0.7876* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.1898 0.0033 0.8171 -0.0142 0.0000 0.0000 -0.0073 0.0000 0.0000 -0.0149 -0.0105 ( 37.96%) 0.6161* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0052 -0.0222 0.0000 8. (1.98096) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.2019 0.0346 -0.7782 -0.0087 0.0000 0.0000 -0.0059 0.0000 0.0000 -0.0155 -0.0109 ( 50.00%) 0.7071* C 4 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 -0.1618 0.0272 0.7875 0.0231 0.0000 0.0000 -0.0086 0.0000 0.0000 -0.0141 -0.0109 9. (1.98305) BD ( 1) C 3 - H 9 ( 62.04%) 0.7876* C 3 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.6128 -0.0107 0.5728 -0.0100 0.0001 0.0000 0.0166 0.0000 0.0000 0.0011 -0.0105 ( 37.96%) 0.6161* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0166 -0.0156 0.0000 10. (1.98098) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.5730 0.0097 -0.5639 -0.0344 -0.0001 0.0000 0.0164 0.0000 0.0000 0.0026 -0.0109 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.6011 0.0336 0.5338 -0.0120 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0004 -0.0109 11. (1.66533) BD ( 2) C 4 - C 5 ( 50.00%) 0.7071* C 4 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 -0.0001 0.0000 0.9997 -0.0133 0.0000 -0.0190 -0.0043 0.0000 0.0000 ( 50.00%) 0.7071* C 5 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 0.9997 -0.0133 0.0000 0.0055 0.0187 0.0000 0.0000 12. (1.98305) BD ( 1) C 4 - H 10 ( 62.04%) 0.7876* C 4 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.8025 -0.0140 -0.2441 0.0042 0.0000 0.0000 -0.0093 0.0000 0.0000 0.0138 -0.0105 ( 37.96%) 0.6161* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0218 0.0066 0.0000 13. (1.98096) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 -0.7749 -0.0249 0.2143 -0.0256 0.0001 0.0000 -0.0105 0.0000 0.0000 0.0129 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.7629 0.0064 -0.2536 -0.0351 -0.0001 0.0000 -0.0079 0.0000 0.0000 0.0146 -0.0109 14. (1.98305) BD ( 1) C 5 - H 11 ( 62.04%) 0.7876* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 -0.1897 0.0033 0.8171 -0.0142 0.0000 0.0000 0.0073 0.0000 0.0000 0.0149 0.0105 ( 37.96%) 0.6161* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0052 -0.0222 0.0000 15. (1.98305) BD ( 1) C 6 - H 12 ( 62.04%) 0.7876* C 6 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.6127 -0.0107 0.5729 -0.0100 0.0000 0.0000 -0.0166 0.0000 0.0000 -0.0011 0.0105 ( 37.96%) 0.6161* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0166 -0.0156 0.0000 16. (1.99911) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99911) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99911) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99911) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99911) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99911) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00482) RY*( 1) C 1 s( 0.43%)p99.99( 92.53%)d16.36( 7.04%) 0.0000 -0.0135 0.0631 0.0115 -0.0288 -0.9198 0.0088 0.2801 0.0000 0.0000 0.1468 0.0000 0.0000 -0.2189 0.0305 23. (0.00273) RY*( 2) C 1 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0002 0.0000 -0.0115 0.2888 -0.0377 0.9482 0.0000 -0.0002 -0.1049 0.0000 0.0000 -0.0701 0.0000 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.58%)d62.32( 98.42%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1254 0.0000 -0.2461 -0.9611 0.0001 0.0000 25. (0.00040) RY*( 4) C 1 s( 0.00%)p 1.00( 87.23%)d 0.15( 12.77%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0081 0.9339 0.0000 0.3560 0.0306 0.0000 0.0000 26. (0.00023) RY*( 5) C 1 s( 96.61%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1067 0.0191 0.0161 -0.0058 -0.0051 0.0000 0.0000 -0.0992 0.0001 0.0003 0.1487 0.0360 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 28. (0.00005) RY*( 7) C 1 s( 55.08%)p 0.01( 0.29%)d 0.81( 44.63%) 29. (0.00001) RY*( 8) C 1 s( 6.73%)p 1.06( 7.12%)d12.81( 86.15%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 31. (0.00001) RY*(10) C 1 s( 41.18%)p 0.00( 0.03%)d 1.43( 58.79%) 32. (0.00482) RY*( 1) C 2 s( 0.43%)p99.99( 92.53%)d16.34( 7.04%) 0.0000 -0.0135 0.0632 0.0115 -0.0068 -0.2177 0.0294 0.9365 0.0000 0.0001 0.1161 0.0000 0.0000 0.2365 0.0305 33. (0.00273) RY*( 2) C 2 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0002 0.0000 0.0384 -0.9655 0.0089 -0.2244 0.0000 -0.0001 -0.1133 0.0000 0.0000 0.0555 0.0000 34. (0.00061) RY*( 3) C 2 s( 0.00%)p 1.00( 1.59%)d62.08( 98.41%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1256 0.0001 0.9754 0.1810 -0.0001 0.0000 35. (0.00040) RY*( 4) C 2 s( 0.00%)p 1.00( 87.23%)d 0.15( 12.77%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0001 -0.0081 -0.9339 0.0000 0.0547 0.3532 0.0000 -0.0001 36. (0.00023) RY*( 5) C 2 s( 96.61%)p 0.00( 0.07%)d 0.03( 3.32%) 0.0000 0.0032 0.9771 0.1067 0.0045 0.0041 -0.0195 -0.0165 0.0000 0.0001 -0.0785 -0.0001 -0.0001 -0.1606 0.0359 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 38. (0.00005) RY*( 7) C 2 s( 55.09%)p 0.01( 0.29%)d 0.81( 44.62%) 39. (0.00001) RY*( 8) C 2 s( 6.72%)p 1.06( 7.12%)d12.81( 86.16%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 41. (0.00001) RY*(10) C 2 s( 41.18%)p 0.00( 0.03%)d 1.43( 58.79%) 42. (0.00482) RY*( 1) C 3 s( 0.43%)p99.99( 92.53%)d16.36( 7.04%) 0.0000 -0.0135 0.0631 0.0115 0.0220 0.7024 0.0206 0.6565 0.0000 0.0000 -0.2629 0.0000 0.0000 -0.0177 0.0305 43. (0.00273) RY*( 2) C 3 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0003 0.0000 -0.0270 0.6769 0.0288 -0.7242 0.0000 0.0001 -0.0083 0.0000 0.0000 0.1259 0.0000 44. (0.00061) RY*( 3) C 3 s( 0.00%)p 1.00( 1.60%)d61.44( 98.40%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1263 0.0000 0.7093 -0.6935 -0.0001 0.0000 45. (0.00040) RY*( 4) C 3 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0081 0.9338 0.0000 -0.1509 -0.3243 0.0000 -0.0001 46. (0.00023) RY*( 5) C 3 s( 96.61%)p 0.00( 0.07%)d 0.03( 3.32%) 0.0000 0.0032 0.9771 0.1068 -0.0146 -0.0125 -0.0136 -0.0114 0.0000 -0.0001 0.1784 0.0000 0.0002 0.0114 0.0360 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 48. (0.00005) RY*( 7) C 3 s( 55.09%)p 0.01( 0.29%)d 0.81( 44.62%) 49. (0.00001) RY*( 8) C 3 s( 6.79%)p 1.05( 7.12%)d12.68( 86.09%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 51. (0.00001) RY*(10) C 3 s( 41.11%)p 0.00( 0.03%)d 1.43( 58.85%) 52. (0.00482) RY*( 1) C 4 s( 0.43%)p99.99( 92.53%)d16.36( 7.04%) 0.0000 -0.0135 0.0631 0.0115 0.0288 0.9199 -0.0088 -0.2797 0.0000 0.0000 0.1468 0.0000 0.0000 -0.2189 0.0305 53. (0.00273) RY*( 2) C 4 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0002 0.0000 -0.0115 0.2884 -0.0377 0.9483 0.0000 0.0002 0.1047 0.0000 0.0000 0.0704 0.0000 54. (0.00061) RY*( 3) C 4 s( 0.00%)p 1.00( 1.61%)d61.00( 98.39%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1267 -0.0001 0.3311 0.9350 0.0000 0.0000 55. (0.00040) RY*( 4) C 4 s( 0.00%)p 1.00( 87.20%)d 0.15( 12.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0081 0.9338 0.0000 -0.2782 0.2250 0.0000 0.0000 56. (0.00023) RY*( 5) C 4 s( 96.61%)p 0.00( 0.07%)d 0.03( 3.32%) 0.0000 0.0032 0.9771 0.1067 -0.0191 -0.0162 0.0058 0.0048 0.0000 0.0001 -0.1000 -0.0001 -0.0002 0.1481 0.0360 57. (0.00010) RY*( 6) C 4 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 58. (0.00005) RY*( 7) C 4 s( 55.08%)p 0.01( 0.29%)d 0.81( 44.63%) 59. (0.00001) RY*( 8) C 4 s( 15.15%)p 0.43( 6.49%)d 5.17( 78.36%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 61. (0.00001) RY*(10) C 4 s( 32.77%)p 0.02( 0.66%)d 2.03( 66.58%) 62. (0.00482) RY*( 1) C 5 s( 0.43%)p99.99( 92.53%)d16.33( 7.04%) 0.0000 -0.0135 0.0632 0.0115 0.0068 0.2173 -0.0294 -0.9366 0.0000 0.0000 0.1161 0.0000 0.0000 0.2365 0.0305 63. (0.00273) RY*( 2) C 5 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0002 0.0000 0.0384 -0.9656 0.0089 -0.2241 0.0000 0.0001 0.1132 0.0000 0.0000 -0.0557 0.0000 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.60%)d61.33( 98.40%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1264 0.0001 -0.9552 -0.2676 -0.0001 0.0000 65. (0.00040) RY*( 4) C 5 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0081 0.9338 0.0000 -0.2055 0.2927 0.0000 0.0001 66. (0.00023) RY*( 5) C 5 s( 96.61%)p 0.00( 0.07%)d 0.03( 3.32%) 0.0000 0.0032 0.9771 0.1067 -0.0045 -0.0037 0.0195 0.0166 0.0000 0.0001 -0.0793 0.0001 0.0001 -0.1602 0.0359 67. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 68. (0.00005) RY*( 7) C 5 s( 55.09%)p 0.01( 0.29%)d 0.81( 44.62%) 69. (0.00001) RY*( 8) C 5 s( 6.72%)p 1.06( 7.12%)d12.81( 86.16%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 71. (0.00001) RY*(10) C 5 s( 41.18%)p 0.00( 0.03%)d 1.43( 58.79%) 72. (0.00482) RY*( 1) C 6 s( 0.43%)p99.99( 92.53%)d16.36( 7.04%) 0.0000 -0.0135 0.0631 0.0115 -0.0220 -0.7022 -0.0206 -0.6568 0.0000 0.0000 -0.2629 0.0000 0.0000 -0.0177 0.0305 73. (0.00273) RY*( 2) C 6 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0001 0.0000 -0.0269 0.6771 0.0288 -0.7239 0.0000 -0.0001 0.0086 0.0000 0.0000 -0.1259 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.59%)d62.02( 98.41%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1257 0.0000 -0.6444 0.7542 -0.0001 0.0000 75. (0.00040) RY*( 4) C 6 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0081 0.9339 0.0000 0.3333 0.1292 0.0000 -0.0001 76. (0.00023) RY*( 5) C 6 s( 96.61%)p 0.00( 0.07%)d 0.03( 3.32%) 0.0000 0.0032 0.9771 0.1068 0.0146 0.0123 0.0137 0.0117 0.0000 0.0000 0.1783 0.0001 -0.0001 0.0124 0.0360 77. (0.00010) RY*( 6) C 6 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 78. (0.00005) RY*( 7) C 6 s( 55.09%)p 0.01( 0.29%)d 0.81( 44.62%) 79. (0.00001) RY*( 8) C 6 s( 6.79%)p 1.05( 7.12%)d12.68( 86.09%) 80. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 81. (0.00001) RY*(10) C 6 s( 41.11%)p 0.00( 0.03%)d 1.43( 58.85%) 82. (0.00083) RY*( 1) H 7 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0075 -0.0023 0.0000 83. (0.00012) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0001 1.0000 84. (0.00006) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 85. (0.00001) RY*( 4) H 7 s( 0.06%)p99.99( 99.94%) 86. (0.00083) RY*( 1) H 8 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0017 -0.0077 0.0000 87. (0.00012) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 88. (0.00006) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 89. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 90. (0.00083) RY*( 1) H 9 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0057 -0.0054 0.0001 91. (0.00012) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 -0.0001 0.0000 1.0000 92. (0.00006) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 93. (0.00001) RY*( 4) H 9 s( 0.06%)p99.99( 99.94%) 94. (0.00083) RY*( 1) H 10 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0075 0.0024 0.0000 95. (0.00012) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 -0.0002 1.0000 96. (0.00006) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 97. (0.00001) RY*( 4) H 10 s( 0.06%)p99.99( 99.94%) 98. (0.00083) RY*( 1) H 11 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0018 0.0077 0.0000 99. (0.00012) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 100. (0.00006) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 101. (0.00001) RY*( 4) H 11 s( 0.06%)p99.99( 99.94%) 102. (0.00083) RY*( 1) H 12 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0058 0.0054 0.0000 103. (0.00012) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 104. (0.00006) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 105. (0.00001) RY*( 4) H 12 s( 0.06%)p99.99( 99.94%) 106. (0.01576) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.5730 -0.0097 0.5639 0.0343 -0.0001 0.0000 0.0164 0.0000 0.0000 0.0026 -0.0109 ( 50.00%) -0.7071* C 2 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 -0.6011 -0.0336 -0.5339 0.0120 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0004 -0.0109 107. (0.01576) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.1618 -0.0272 -0.7875 -0.0231 0.0000 0.0000 -0.0086 0.0000 0.0000 -0.0142 -0.0109 ( 50.00%) -0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.2019 -0.0346 0.7782 0.0087 0.0000 0.0000 -0.0059 0.0000 0.0000 -0.0155 -0.0109 108. (0.33241) BD*( 2) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.9997 -0.0133 0.0000 0.0134 -0.0141 0.0000 0.0000 ( 50.00%) -0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0058 0.0186 0.0000 0.0000 109. (0.01225) BD*( 1) C 1 - H 7 ( 37.96%) 0.6161* C 1 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.8025 0.0140 0.2442 -0.0043 0.0000 0.0000 -0.0093 0.0000 0.0000 0.0138 -0.0105 ( 62.04%) -0.7876* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0218 -0.0066 0.0000 110. (0.01576) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5933 0.0079 -0.0006 -0.7748 -0.0249 0.2143 -0.0256 0.0000 0.0000 0.0105 0.0000 0.0000 -0.0129 0.0109 ( 50.00%) -0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5933 0.0079 -0.0006 0.7629 0.0064 -0.2536 -0.0351 0.0001 0.0000 0.0079 0.0000 0.0000 -0.0146 0.0109 111. (0.33240) BD*( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 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 0.9997 -0.0133 0.0000 0.0132 -0.0143 0.0000 0.0000 ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0190 -0.0046 0.0000 0.0000 112. (0.01226) BD*( 1) C 2 - H 8 ( 37.96%) 0.6161* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.1898 -0.0033 -0.8171 0.0142 0.0000 0.0000 0.0073 0.0000 0.0000 0.0149 0.0105 ( 62.04%) -0.7876* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0052 0.0222 0.0000 113. (0.01577) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 -0.2019 -0.0346 0.7782 0.0087 0.0000 0.0000 0.0059 0.0000 0.0000 0.0155 0.0109 ( 50.00%) -0.7071* C 4 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 0.1618 -0.0272 -0.7875 -0.0231 0.0000 0.0000 0.0086 0.0000 0.0000 0.0141 0.0109 114. (0.01225) BD*( 1) C 3 - H 9 ( 37.96%) 0.6161* C 3 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 -0.6128 0.0107 -0.5728 0.0100 -0.0001 0.0000 -0.0166 0.0000 0.0000 -0.0011 0.0105 ( 62.04%) -0.7876* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0166 0.0156 0.0000 115. (0.01576) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.5730 0.0097 -0.5639 -0.0344 -0.0001 0.0000 0.0164 0.0000 0.0000 0.0026 -0.0109 ( 50.00%) -0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.6011 0.0336 0.5338 -0.0120 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0004 -0.0109 116. (0.33240) BD*( 2) C 4 - C 5 ( 50.00%) 0.7071* C 4 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 -0.0001 0.0000 0.9997 -0.0133 0.0000 -0.0190 -0.0043 0.0000 0.0000 ( 50.00%) -0.7071* C 5 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 0.9997 -0.0133 0.0000 0.0055 0.0187 0.0000 0.0000 117. (0.01225) BD*( 1) C 4 - H 10 ( 37.96%) 0.6161* C 4 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 -0.8025 0.0140 0.2441 -0.0042 0.0000 0.0000 0.0093 0.0000 0.0000 -0.0138 0.0105 ( 62.04%) -0.7876* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0218 -0.0066 0.0000 118. (0.01576) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 0.7749 0.0249 -0.2143 0.0256 -0.0001 0.0000 0.0105 0.0000 0.0000 -0.0129 0.0109 ( 50.00%) -0.7071* C 6 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 -0.7629 -0.0064 0.2536 0.0351 0.0001 0.0000 0.0079 0.0000 0.0000 -0.0146 0.0109 119. (0.01226) BD*( 1) C 5 - H 11 ( 37.96%) 0.6161* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.1897 -0.0033 -0.8171 0.0142 0.0000 0.0000 -0.0073 0.0000 0.0000 -0.0149 -0.0105 ( 62.04%) -0.7876* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0052 0.0222 0.0000 120. (0.01225) BD*( 1) C 6 - H 12 ( 37.96%) 0.6161* C 6 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.6127 0.0107 -0.5729 0.0100 0.0000 0.0000 0.0166 0.0000 0.0000 0.0011 -0.0105 ( 62.04%) -0.7876* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0166 0.0156 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 43.1 90.0 46.7 3.7 90.0 219.4 3.6 2. BD ( 1) C 1 - C 6 90.0 283.1 90.0 279.4 3.7 90.0 106.7 3.7 3. BD ( 2) C 1 - C 6 90.0 283.1 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 343.1 90.0 346.7 3.7 90.0 159.4 3.7 6. BD ( 2) C 2 - C 3 90.0 343.1 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 283.1 90.0 286.7 3.6 90.0 99.4 3.6 10. BD ( 1) C 4 - C 5 90.0 223.1 90.0 226.7 3.7 90.0 39.4 3.7 11. BD ( 2) C 4 - C 5 90.0 223.1 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 163.1 90.0 166.7 3.6 90.0 339.4 3.6 108. BD*( 2) C 1 - C 6 90.0 283.1 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 343.1 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 223.1 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 / 42. RY*( 1) C 3 0.71 1.96 0.034 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 1.41 1.40 0.040 1. BD ( 1) C 1 - C 2 / 72. RY*( 1) C 6 0.71 1.96 0.034 1. BD ( 1) C 1 - C 2 / 73. RY*( 2) C 6 1.41 1.40 0.040 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 1 - C 6 2.50 1.27 0.050 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.033 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 2.50 1.27 0.050 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 8 1.13 1.17 0.033 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 9 2.32 1.17 0.047 1. BD ( 1) C 1 - C 2 /120. BD*( 1) C 6 - H 12 2.32 1.17 0.047 2. BD ( 1) C 1 - C 6 / 32. RY*( 1) C 2 0.72 1.96 0.034 2. BD ( 1) C 1 - C 6 / 33. RY*( 2) C 2 1.41 1.40 0.040 2. BD ( 1) C 1 - C 6 / 62. RY*( 1) C 5 0.72 1.96 0.034 2. BD ( 1) C 1 - C 6 / 63. RY*( 2) C 5 1.41 1.40 0.040 2. BD ( 1) C 1 - C 6 /106. BD*( 1) C 1 - C 2 2.50 1.27 0.050 2. BD ( 1) C 1 - C 6 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.033 2. BD ( 1) C 1 - C 6 /112. BD*( 1) C 2 - H 8 2.31 1.17 0.046 2. BD ( 1) C 1 - C 6 /118. BD*( 1) C 5 - C 6 2.50 1.27 0.050 2. BD ( 1) C 1 - C 6 /119. BD*( 1) C 5 - H 11 2.31 1.17 0.046 2. BD ( 1) C 1 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.033 3. BD ( 2) C 1 - C 6 / 35. RY*( 4) C 2 1.48 1.00 0.038 3. BD ( 2) C 1 - C 6 / 65. RY*( 4) C 5 1.48 1.00 0.038 3. BD ( 2) C 1 - C 6 /111. BD*( 2) C 2 - C 3 20.42 0.28 0.068 3. BD ( 2) C 1 - C 6 /116. BD*( 2) C 4 - C 5 20.42 0.28 0.068 4. BD ( 1) C 1 - H 7 / 32. RY*( 1) C 2 1.11 1.79 0.040 4. BD ( 1) C 1 - H 7 / 72. RY*( 1) C 6 1.11 1.79 0.040 4. BD ( 1) C 1 - H 7 /106. BD*( 1) C 1 - C 2 0.78 1.10 0.026 4. BD ( 1) C 1 - H 7 /107. BD*( 1) C 1 - C 6 0.78 1.10 0.026 4. BD ( 1) C 1 - H 7 /110. BD*( 1) C 2 - C 3 3.56 1.10 0.056 4. BD ( 1) C 1 - H 7 /118. BD*( 1) C 5 - C 6 3.56 1.10 0.056 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 0.72 1.96 0.034 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 1.41 1.40 0.040 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 0.72 1.96 0.034 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 1.41 1.40 0.040 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 2.50 1.27 0.050 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 7 2.31 1.17 0.046 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 8 1.13 1.17 0.033 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 2.50 1.27 0.050 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.033 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 4 - H 10 2.31 1.17 0.046 6. BD ( 2) C 2 - C 3 / 25. RY*( 4) C 1 1.48 1.00 0.038 6. BD ( 2) C 2 - C 3 / 55. RY*( 4) C 4 1.48 1.00 0.038 6. BD ( 2) C 2 - C 3 /108. BD*( 2) C 1 - C 6 20.42 0.28 0.068 6. BD ( 2) C 2 - C 3 /116. BD*( 2) C 4 - C 5 20.42 0.28 0.068 7. BD ( 1) C 2 - H 8 / 22. RY*( 1) C 1 1.11 1.79 0.040 7. BD ( 1) C 2 - H 8 / 42. RY*( 1) C 3 1.11 1.79 0.040 7. BD ( 1) C 2 - H 8 /106. BD*( 1) C 1 - C 2 0.78 1.10 0.026 7. BD ( 1) C 2 - H 8 /107. BD*( 1) C 1 - C 6 3.56 1.10 0.056 7. BD ( 1) C 2 - H 8 /110. BD*( 1) C 2 - C 3 0.78 1.10 0.026 7. BD ( 1) C 2 - H 8 /113. BD*( 1) C 3 - C 4 3.57 1.10 0.056 8. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.71 1.96 0.034 8. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.41 1.40 0.040 8. BD ( 1) C 3 - C 4 / 62. RY*( 1) C 5 0.71 1.96 0.034 8. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 5 1.41 1.40 0.040 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - C 3 2.50 1.27 0.050 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 8 2.32 1.17 0.047 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.033 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 2.50 1.27 0.050 8. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - H 10 1.13 1.17 0.033 8. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 11 2.32 1.17 0.047 9. BD ( 1) C 3 - H 9 / 32. RY*( 1) C 2 1.11 1.79 0.040 9. BD ( 1) C 3 - H 9 / 52. RY*( 1) C 4 1.11 1.79 0.040 9. BD ( 1) C 3 - H 9 /106. BD*( 1) C 1 - C 2 3.57 1.10 0.056 9. BD ( 1) C 3 - H 9 /110. BD*( 1) C 2 - C 3 0.78 1.10 0.026 9. BD ( 1) C 3 - H 9 /113. BD*( 1) C 3 - C 4 0.78 1.10 0.026 9. BD ( 1) C 3 - H 9 /115. BD*( 1) C 4 - C 5 3.56 1.10 0.056 10. BD ( 1) C 4 - C 5 / 42. RY*( 1) C 3 0.72 1.96 0.034 10. BD ( 1) C 4 - C 5 / 43. RY*( 2) C 3 1.41 1.40 0.040 10. BD ( 1) C 4 - C 5 / 72. RY*( 1) C 6 0.72 1.96 0.034 10. BD ( 1) C 4 - C 5 / 73. RY*( 2) C 6 1.41 1.40 0.040 10. BD ( 1) C 4 - C 5 /113. BD*( 1) C 3 - C 4 2.50 1.27 0.050 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 9 2.31 1.17 0.046 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 10 1.13 1.17 0.033 10. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - C 6 2.50 1.27 0.050 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.033 10. BD ( 1) C 4 - C 5 /120. BD*( 1) C 6 - H 12 2.31 1.17 0.046 11. BD ( 2) C 4 - C 5 / 45. RY*( 4) C 3 1.48 1.00 0.038 11. BD ( 2) C 4 - C 5 / 75. RY*( 4) C 6 1.48 1.00 0.038 11. BD ( 2) C 4 - C 5 /108. BD*( 2) C 1 - C 6 20.42 0.28 0.068 11. BD ( 2) C 4 - C 5 /111. BD*( 2) C 2 - C 3 20.42 0.28 0.068 12. BD ( 1) C 4 - H 10 / 42. RY*( 1) C 3 1.11 1.79 0.040 12. BD ( 1) C 4 - H 10 / 62. RY*( 1) C 5 1.11 1.79 0.040 12. BD ( 1) C 4 - H 10 /110. BD*( 1) C 2 - C 3 3.56 1.10 0.056 12. BD ( 1) C 4 - H 10 /113. BD*( 1) C 3 - C 4 0.78 1.10 0.026 12. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 0.78 1.10 0.026 12. BD ( 1) C 4 - H 10 /118. BD*( 1) C 5 - C 6 3.56 1.10 0.056 13. BD ( 1) C 5 - C 6 / 22. RY*( 1) C 1 0.71 1.96 0.034 13. BD ( 1) C 5 - C 6 / 23. RY*( 2) C 1 1.41 1.40 0.040 13. BD ( 1) C 5 - C 6 / 52. RY*( 1) C 4 0.71 1.96 0.034 13. BD ( 1) C 5 - C 6 / 53. RY*( 2) C 4 1.41 1.40 0.040 13. BD ( 1) C 5 - C 6 /107. BD*( 1) C 1 - C 6 2.50 1.27 0.050 13. BD ( 1) C 5 - C 6 /109. BD*( 1) C 1 - H 7 2.32 1.17 0.047 13. BD ( 1) C 5 - C 6 /115. BD*( 1) C 4 - C 5 2.50 1.27 0.050 13. BD ( 1) C 5 - C 6 /117. BD*( 1) C 4 - H 10 2.32 1.17 0.047 13. BD ( 1) C 5 - C 6 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.033 13. BD ( 1) C 5 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.033 14. BD ( 1) C 5 - H 11 / 52. RY*( 1) C 4 1.11 1.79 0.040 14. BD ( 1) C 5 - H 11 / 72. RY*( 1) C 6 1.11 1.79 0.040 14. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 6 3.56 1.10 0.056 14. BD ( 1) C 5 - H 11 /113. BD*( 1) C 3 - C 4 3.57 1.10 0.056 14. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 0.78 1.10 0.026 14. BD ( 1) C 5 - H 11 /118. BD*( 1) C 5 - C 6 0.78 1.10 0.026 15. BD ( 1) C 6 - H 12 / 22. RY*( 1) C 1 1.11 1.79 0.040 15. BD ( 1) C 6 - H 12 / 62. RY*( 1) C 5 1.11 1.79 0.040 15. BD ( 1) C 6 - H 12 /106. BD*( 1) C 1 - C 2 3.56 1.10 0.056 15. BD ( 1) C 6 - H 12 /107. BD*( 1) C 1 - C 6 0.78 1.10 0.026 15. BD ( 1) C 6 - H 12 /115. BD*( 1) C 4 - C 5 3.56 1.10 0.056 15. BD ( 1) C 6 - H 12 /118. BD*( 1) C 5 - C 6 0.78 1.10 0.026 16. CR ( 1) C 1 / 33. RY*( 2) C 2 1.62 10.76 0.118 16. CR ( 1) C 1 / 73. RY*( 2) C 6 1.62 10.76 0.118 16. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 16. CR ( 1) C 1 /112. BD*( 1) C 2 - H 8 0.66 10.53 0.075 16. CR ( 1) C 1 /118. BD*( 1) C 5 - C 6 0.72 10.63 0.078 16. CR ( 1) C 1 /120. BD*( 1) C 6 - H 12 0.67 10.53 0.075 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.62 10.76 0.118 17. CR ( 1) C 2 / 43. RY*( 2) C 3 1.62 10.76 0.118 17. CR ( 1) C 2 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.078 17. CR ( 1) C 2 /109. BD*( 1) C 1 - H 7 0.66 10.53 0.075 17. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.078 17. CR ( 1) C 2 /114. BD*( 1) C 3 - H 9 0.67 10.53 0.075 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.62 10.76 0.118 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.62 10.76 0.118 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 18. CR ( 1) C 3 /112. BD*( 1) C 2 - H 8 0.67 10.53 0.075 18. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 18. CR ( 1) C 3 /117. BD*( 1) C 4 - H 10 0.66 10.53 0.075 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.62 10.76 0.118 19. CR ( 1) C 4 / 63. RY*( 2) C 5 1.62 10.76 0.118 19. CR ( 1) C 4 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 19. CR ( 1) C 4 /114. BD*( 1) C 3 - H 9 0.66 10.53 0.075 19. CR ( 1) C 4 /118. BD*( 1) C 5 - C 6 0.72 10.63 0.078 19. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.67 10.53 0.075 20. CR ( 1) C 5 / 53. RY*( 2) C 4 1.62 10.76 0.118 20. CR ( 1) C 5 / 73. RY*( 2) C 6 1.62 10.76 0.118 20. CR ( 1) C 5 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.078 20. CR ( 1) C 5 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.078 20. CR ( 1) C 5 /117. BD*( 1) C 4 - H 10 0.67 10.53 0.075 20. CR ( 1) C 5 /120. BD*( 1) C 6 - H 12 0.66 10.53 0.075 21. CR ( 1) C 6 / 23. RY*( 2) C 1 1.62 10.76 0.118 21. CR ( 1) C 6 / 63. RY*( 2) C 5 1.62 10.76 0.118 21. CR ( 1) C 6 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 21. CR ( 1) C 6 /109. BD*( 1) C 1 - H 7 0.67 10.53 0.075 21. CR ( 1) C 6 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 21. CR ( 1) C 6 /119. BD*( 1) C 5 - H 11 0.66 10.53 0.075 108. BD*( 2) C 1 - C 6 / 25. RY*( 4) C 1 1.71 0.72 0.077 108. BD*( 2) C 1 - C 6 / 75. RY*( 4) C 6 1.71 0.72 0.077 111. BD*( 2) C 2 - C 3 / 35. RY*( 4) C 2 1.71 0.72 0.077 111. BD*( 2) C 2 - C 3 / 45. RY*( 4) C 3 1.70 0.72 0.077 116. BD*( 2) C 4 - C 5 / 55. RY*( 4) C 4 1.70 0.72 0.077 116. BD*( 2) C 4 - C 5 / 65. RY*( 4) C 5 1.70 0.72 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H6) 1. BD ( 1) C 1 - C 2 1.98096 -0.68185 110(g),107(g),114(v),120(v) 43(v),73(v),109(g),112(g) 42(v),72(v) 2. BD ( 1) C 1 - C 6 1.98097 -0.68199 106(g),118(g),119(v),112(v) 63(v),33(v),120(g),109(g) 32(v),62(v) 3. BD ( 2) C 1 - C 6 1.66533 -0.23794 116(v),111(v),65(v),35(v) 4. BD ( 1) C 1 - H 7 1.98305 -0.51236 118(v),110(v),72(v),32(v) 107(g),106(g) 5. BD ( 1) C 2 - C 3 1.98098 -0.68201 106(g),113(g),109(v),117(v) 53(v),23(v),114(g),112(g) 22(v),52(v) 6. BD ( 2) C 2 - C 3 1.66534 -0.23795 108(v),116(v),55(v),25(v) 7. BD ( 1) C 2 - H 8 1.98305 -0.51234 113(v),107(v),42(v),22(v) 110(g),106(g) 8. BD ( 1) C 3 - C 4 1.98096 -0.68183 110(g),115(g),112(v),119(v) 33(v),63(v),114(g),117(g) 62(v),32(v) 9. BD ( 1) C 3 - H 9 1.98305 -0.51236 106(v),115(v),32(v),52(v) 110(g),113(g) 10. BD ( 1) C 4 - C 5 1.98098 -0.68201 118(g),113(g),120(v),114(v) 43(v),73(v),117(g),119(g) 42(v),72(v) 11. BD ( 2) C 4 - C 5 1.66533 -0.23794 108(v),111(v),45(v),75(v) 12. BD ( 1) C 4 - H 10 1.98305 -0.51236 118(v),110(v),62(v),42(v) 115(g),113(g) 13. BD ( 1) C 5 - C 6 1.98096 -0.68186 115(g),107(g),117(v),109(v) 23(v),53(v),119(g),120(g) 52(v),22(v) 14. BD ( 1) C 5 - H 11 1.98305 -0.51235 113(v),107(v),52(v),72(v) 115(g),118(g) 15. BD ( 1) C 6 - H 12 1.98305 -0.51235 106(v),115(v),22(v),62(v) 107(g),118(g) 16. CR ( 1) C 1 1.99911 -10.04058 73(v),33(v),118(v),110(v) 120(v),112(v) 17. CR ( 1) C 2 1.99911 -10.04057 43(v),23(v),113(v),107(v) 114(v),109(v) 18. CR ( 1) C 3 1.99911 -10.04057 33(v),53(v),106(v),115(v) 112(v),117(v) 19. CR ( 1) C 4 1.99911 -10.04057 63(v),43(v),118(v),110(v) 119(v),114(v) 20. CR ( 1) C 5 1.99911 -10.04057 53(v),73(v),113(v),107(v) 117(v),120(v) 21. CR ( 1) C 6 1.99911 -10.04057 23(v),63(v),106(v),115(v) 109(v),119(v) 22. RY*( 1) C 1 0.00482 1.27863 23. RY*( 2) C 1 0.00273 0.71507 24. RY*( 3) C 1 0.00061 1.93088 25. RY*( 4) C 1 0.00040 0.76526 26. RY*( 5) C 1 0.00023 1.11052 27. RY*( 6) C 1 0.00010 2.42554 28. RY*( 7) C 1 0.00005 3.50250 29. RY*( 8) C 1 0.00001 2.43634 30. RY*( 9) C 1 0.00000 1.79030 31. RY*( 10) C 1 0.00001 2.98816 32. RY*( 1) C 2 0.00482 1.27866 33. RY*( 2) C 2 0.00273 0.71508 34. RY*( 3) C 2 0.00061 1.93082 35. RY*( 4) C 2 0.00040 0.76533 36. RY*( 5) C 2 0.00023 1.11052 37. RY*( 6) C 2 0.00010 2.42553 38. RY*( 7) C 2 0.00005 3.50264 39. RY*( 8) C 2 0.00001 2.43631 40. RY*( 9) C 2 0.00000 1.79029 41. RY*( 10) C 2 0.00001 2.98806 42. RY*( 1) C 3 0.00482 1.27863 43. RY*( 2) C 3 0.00273 0.71508 44. RY*( 3) C 3 0.00061 1.93059 45. RY*( 4) C 3 0.00040 0.76559 46. RY*( 5) C 3 0.00023 1.11045 47. RY*( 6) C 3 0.00010 2.42554 48. RY*( 7) C 3 0.00005 3.50266 49. RY*( 8) C 3 0.00001 2.43742 50. RY*( 9) C 3 0.00000 1.79026 51. RY*( 10) C 3 0.00001 2.98698 52. RY*( 1) C 4 0.00482 1.27863 53. RY*( 2) C 4 0.00273 0.71507 54. RY*( 3) C 4 0.00061 1.93043 55. RY*( 4) C 4 0.00040 0.76570 56. RY*( 5) C 4 0.00023 1.11053 57. RY*( 6) C 4 0.00010 2.42555 58. RY*( 7) C 4 0.00005 3.50249 59. RY*( 8) C 4 0.00001 2.57154 60. RY*( 9) C 4 0.00000 1.79030 61. RY*( 10) C 4 0.00001 2.85299 62. RY*( 1) C 5 0.00482 1.27866 63. RY*( 2) C 5 0.00273 0.71509 64. RY*( 3) C 5 0.00061 1.93056 65. RY*( 4) C 5 0.00040 0.76559 66. RY*( 5) C 5 0.00023 1.11053 67. RY*( 6) C 5 0.00010 2.42553 68. RY*( 7) C 5 0.00005 3.50266 69. RY*( 8) C 5 0.00001 2.43632 70. RY*( 9) C 5 0.00000 1.79029 71. RY*( 10) C 5 0.00001 2.98804 72. RY*( 1) C 6 0.00482 1.27863 73. RY*( 2) C 6 0.00273 0.71508 74. RY*( 3) C 6 0.00061 1.93079 75. RY*( 4) C 6 0.00040 0.76539 76. RY*( 5) C 6 0.00023 1.11046 77. RY*( 6) C 6 0.00010 2.42554 78. RY*( 7) C 6 0.00005 3.50264 79. RY*( 8) C 6 0.00001 2.43741 80. RY*( 9) C 6 0.00000 1.79026 81. RY*( 10) C 6 0.00001 2.98700 82. RY*( 1) H 7 0.00083 0.57367 83. RY*( 2) H 7 0.00012 2.23655 84. RY*( 3) H 7 0.00006 2.54064 85. RY*( 4) H 7 0.00001 3.02223 86. RY*( 1) H 8 0.00083 0.57369 87. RY*( 2) H 8 0.00012 2.23654 88. RY*( 3) H 8 0.00006 2.54065 89. RY*( 4) H 8 0.00001 3.02221 90. RY*( 1) H 9 0.00083 0.57366 91. RY*( 2) H 9 0.00012 2.23655 92. RY*( 3) H 9 0.00006 2.54065 93. RY*( 4) H 9 0.00001 3.02224 94. RY*( 1) H 10 0.00083 0.57367 95. RY*( 2) H 10 0.00012 2.23655 96. RY*( 3) H 10 0.00006 2.54065 97. RY*( 4) H 10 0.00001 3.02224 98. RY*( 1) H 11 0.00083 0.57369 99. RY*( 2) H 11 0.00012 2.23655 100. RY*( 3) H 11 0.00006 2.54065 101. RY*( 4) H 11 0.00001 3.02223 102. RY*( 1) H 12 0.00083 0.57366 103. RY*( 2) H 12 0.00012 2.23655 104. RY*( 3) H 12 0.00006 2.54065 105. RY*( 4) H 12 0.00001 3.02223 106. BD*( 1) C 1 - C 2 0.01576 0.58805 107. BD*( 1) C 1 - C 6 0.01576 0.58829 108. BD*( 2) C 1 - C 6 0.33241 0.04294 111(v),116(v),25(g),75(g) 109. BD*( 1) C 1 - H 7 0.01225 0.48658 110. BD*( 1) C 2 - C 3 0.01576 0.58833 111. BD*( 2) C 2 - C 3 0.33240 0.04294 116(v),108(v),35(g),45(g) 112. BD*( 1) C 2 - H 8 0.01226 0.48656 113. BD*( 1) C 3 - C 4 0.01577 0.58801 114. BD*( 1) C 3 - H 9 0.01225 0.48659 115. BD*( 1) C 4 - C 5 0.01576 0.58833 116. BD*( 2) C 4 - C 5 0.33240 0.04295 111(v),108(v),65(g),55(g) 117. BD*( 1) C 4 - H 10 0.01225 0.48659 118. BD*( 1) C 5 - C 6 0.01576 0.58805 119. BD*( 1) C 5 - H 11 0.01226 0.48657 120. BD*( 1) C 6 - H 12 0.01225 0.48658 ------------------------------- Total Lewis 40.77476 ( 97.0828%) Valence non-Lewis 1.16530 ( 2.7745%) Rydberg non-Lewis 0.05993 ( 0.1427%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-278|SP|RB3LYP|6-31G(d,p)|C6H6|SMC112|15-Dec -2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||benzene nbo||0,1|C,0,-1.3357611,-0.40639136,0.00000442|C,0,-0.31582027,-1.3599 8872,0.00006735|C,0,1.01981007,-0.95359972,-0.00005522|C,0,1.33572642, 0.40650374,0.00000759|C,0,0.31593368,1.35995963,0.00006103|C,0,-1.0198 8904,0.95351835,-0.00005663|H,0,-2.37476306,-0.72263043,-0.00006514|H, 0,-0.56167621,-2.41786813,0.0000779|H,0,1.81321686,-1.69523723,-0.0001 4838|H,0,2.37480219,0.72247864,0.0000088|H,0,0.56154099,2.41789043,0.0 0001455|H,0,-1.8131194,1.69535519,-0.00005894||Version=EM64W-G09RevD.0 1|State=1-A|HF=-232.2582194|RMSD=4.617e-009|Dipole=0.0000044,-0.000000 6,-0.000041|Quadrupole=1.7497572,1.7491057,-3.4988629,-0.0000288,-0.00 00141,0.0000329|PG=C01 [X(C6H6)]||@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 15 16:10:55 2014.