Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4224. 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. 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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 05-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kvm12\3rdYearLabs\KVM_BENZENE_NBO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultr afine scf=conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=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 0. 1.39634 0. C 1.20926 0.69817 0. C 1.20926 -0.69817 0. C 0. -1.39634 0. C -1.20926 -0.69817 0. C -1.20926 0.69817 0. H 0. 2.48268 0. H 2.15007 1.24134 0. H 2.15007 -1.24134 0. H 0. -2.48268 0. H -2.15007 -1.24134 0. H -2.15007 1.24134 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.396337 0.000000 2 6 0 1.209263 0.698169 0.000000 3 6 0 1.209263 -0.698168 0.000000 4 6 0 0.000000 -1.396337 0.000000 5 6 0 -1.209263 -0.698169 0.000000 6 6 0 -1.209263 0.698168 0.000000 7 1 0 0.000000 2.482682 0.000000 8 1 0 2.150066 1.241341 0.000000 9 1 0 2.150066 -1.241341 0.000000 10 1 0 0.000000 -2.482682 0.000000 11 1 0 -2.150066 -1.241341 0.000000 12 1 0 -2.150066 1.241341 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396337 0.000000 3 C 2.418527 1.396337 0.000000 4 C 2.792674 2.418527 1.396337 0.000000 5 C 2.418527 2.792674 2.418527 1.396337 0.000000 6 C 1.396337 2.418527 2.792674 2.418527 1.396337 7 H 1.086345 2.155645 3.402959 3.879019 3.402959 8 H 2.155645 1.086345 2.155645 3.402959 3.879019 9 H 3.402959 2.155645 1.086345 2.155645 3.402959 10 H 3.879019 3.402959 2.155645 1.086345 2.155645 11 H 3.402959 3.879019 3.402959 2.155645 1.086345 12 H 2.155645 3.402959 3.879019 3.402959 2.155645 6 7 8 9 10 6 C 0.000000 7 H 2.155645 0.000000 8 H 3.402959 2.482682 0.000000 9 H 3.879019 4.300132 2.482682 0.000000 10 H 3.402959 4.965365 4.300132 2.482682 0.000000 11 H 2.155645 4.300132 4.965365 4.300132 2.482682 12 H 1.086345 2.482682 4.300132 4.965365 4.300132 11 12 11 H 0.000000 12 H 2.482682 0.000000 Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H NOp 24 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.396337 0.000000 2 6 0 1.209263 0.698169 0.000000 3 6 0 1.209263 -0.698169 0.000000 4 6 0 0.000000 -1.396337 0.000000 5 6 0 -1.209263 -0.698169 0.000000 6 6 0 -1.209263 0.698169 0.000000 7 1 0 0.000000 2.482682 0.000000 8 1 0 2.150066 1.241341 0.000000 9 1 0 2.150066 -1.241341 0.000000 10 1 0 0.000000 -2.482682 0.000000 11 1 0 -2.150066 -1.241341 0.000000 12 1 0 -2.150066 1.241341 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6894694 5.6894694 2.8447347 Standard basis: 6-31G(d,p) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 9 symmetry adapted cartesian basis functions of B1U symmetry. There are 26 symmetry adapted cartesian basis functions of B2U symmetry. There are 19 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 26 symmetry adapted basis functions of B2U symmetry. There are 19 symmetry adapted basis functions of B3U symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2399852676 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+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= 4.39D-04 NBF= 26 19 6 9 6 9 26 19 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 26 19 6 9 6 9 26 19 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (B2G) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (B1U) (A2G) (A2U) (A1G) (E2G) (E2G) (A1G) (E1G) (E1G) (E1U) (E1U) (E2U) (E2U) (B2G) (B1U) (E2G) (E2G) (E1U) (E1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E1G) (E1G) (E2U) (E2U) (E2G) (E2G) (B2U) (A1G) (A1G) (E1U) (E1U) (B1U) (E2G) (E2G) (E2U) (E2U) (B2G) (E1U) (E1U) (E1G) (E1G) (E2G) (E2G) (A2U) (E1G) (E1G) (B2U) (E1U) (E1U) (E2G) (E2G) (B1U) (A2G) (E2U) (E2U) (A1U) (B2G) (E2G) (E2G) (E1U) (E1U) (B1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=29961214. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -232.258202000 A.U. after 10 cycles NFock= 10 Conv=0.35D-09 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (A1G) (E1U) (E1U) (B2G) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A2U) (B1U) (A1G) (A2G) (A1G) (E2G) (E2G) (E1G) (E1G) (E1U) (E1U) (E2U) (E2U) (B2G) (E2G) (E2G) (B1U) (E1U) (E1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E1G) (E1G) (E2U) (E2U) (E2G) (E2G) (A1G) (B2U) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E2U) (E2U) (B2G) (E1U) (E1U) (E1G) (E1G) (E2G) (E2G) (A2U) (B2U) (E1G) (E1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A2G) (E2U) (E2U) (A1U) (B2G) (E2G) (E2G) (E1U) (E1U) (B1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.18800 -10.18774 -10.18774 -10.18718 -10.18718 Alpha occ. eigenvalues -- -10.18692 -0.84671 -0.74000 -0.74000 -0.59736 Alpha occ. eigenvalues -- -0.59736 -0.51787 -0.45817 -0.43851 -0.41653 Alpha occ. eigenvalues -- -0.41653 -0.35994 -0.33960 -0.33960 -0.24690 Alpha occ. eigenvalues -- -0.24690 Alpha virt. eigenvalues -- 0.00264 0.00264 0.09108 0.14509 0.14509 Alpha virt. eigenvalues -- 0.16183 0.18179 0.18179 0.19063 0.30065 Alpha virt. eigenvalues -- 0.30065 0.31814 0.31814 0.46729 0.52702 Alpha virt. eigenvalues -- 0.54815 0.55037 0.56101 0.59186 0.60116 Alpha virt. eigenvalues -- 0.60116 0.60154 0.60154 0.62463 0.62463 Alpha virt. eigenvalues -- 0.66710 0.66710 0.74247 0.81973 0.81973 Alpha virt. eigenvalues -- 0.82614 0.84417 0.84417 0.92450 0.93694 Alpha virt. eigenvalues -- 0.93694 0.95832 1.07890 1.07890 1.12952 Alpha virt. eigenvalues -- 1.12952 1.20165 1.26173 1.30043 1.40666 Alpha virt. eigenvalues -- 1.40666 1.42834 1.42834 1.43144 1.43144 Alpha virt. eigenvalues -- 1.74991 1.75775 1.81458 1.88184 1.92335 Alpha virt. eigenvalues -- 1.92335 1.96897 1.96897 1.97796 1.97796 Alpha virt. eigenvalues -- 2.02378 2.07399 2.07399 2.29635 2.29635 Alpha virt. eigenvalues -- 2.35629 2.35629 2.36676 2.41072 2.41473 Alpha virt. eigenvalues -- 2.41473 2.44332 2.44332 2.49442 2.49442 Alpha virt. eigenvalues -- 2.52555 2.59352 2.60000 2.60000 2.65760 Alpha virt. eigenvalues -- 2.77145 2.81102 2.81102 3.04872 3.04872 Alpha virt. eigenvalues -- 3.19223 3.23463 3.24752 3.24752 3.39404 Alpha virt. eigenvalues -- 3.50854 3.50854 3.95209 4.13034 4.16187 Alpha virt. eigenvalues -- 4.16187 4.43895 4.43895 4.83052 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (E1U)--O (E1U)--O (E2G)--O (E2G)--O Eigenvalues -- -10.18800 -10.18774 -10.18774 -10.18718 -10.18718 1 1 C 1S 0.40513 0.00000 0.57308 0.00000 0.57330 2 2S 0.01974 0.00000 0.02840 0.00000 0.02884 3 2PX 0.00000 -0.00030 0.00000 -0.00023 0.00000 4 2PY 0.00014 0.00000 0.00000 0.00000 -0.00018 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00254 0.00000 -0.00579 0.00000 -0.01154 7 3PX 0.00000 0.00150 0.00000 0.00148 0.00000 8 3PY -0.00035 0.00000 0.00044 0.00000 0.00260 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00403 0.00000 -0.00554 0.00000 -0.00502 11 4YY -0.00391 0.00000 -0.00544 0.00000 -0.00510 12 4ZZ -0.00406 0.00000 -0.00557 0.00000 -0.00543 13 4XY 0.00000 0.00004 0.00000 0.00014 0.00000 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 0.40513 0.49631 0.28654 0.49650 -0.28665 17 2S 0.01974 0.02459 0.01420 0.02498 -0.01442 18 2PX 0.00012 -0.00008 0.00013 -0.00008 0.00018 19 2PY 0.00007 0.00013 -0.00023 -0.00018 -0.00013 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00254 -0.00501 -0.00289 -0.00999 0.00577 22 3PX -0.00030 0.00070 -0.00046 0.00158 -0.00177 23 3PY -0.00017 -0.00046 0.00124 0.00177 0.00046 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00394 -0.00472 -0.00276 -0.00445 0.00245 26 4YY -0.00400 -0.00480 -0.00273 -0.00431 0.00261 27 4ZZ -0.00406 -0.00482 -0.00278 -0.00471 0.00272 28 4XY 0.00006 0.00003 0.00004 0.00000 0.00008 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 0.40513 0.49631 -0.28654 -0.49650 -0.28665 32 2S 0.01974 0.02459 -0.01420 -0.02498 -0.01442 33 2PX 0.00012 -0.00008 -0.00013 0.00008 0.00018 34 2PY -0.00007 -0.00013 -0.00023 -0.00018 0.00013 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00254 -0.00501 0.00289 0.00999 0.00577 37 3PX -0.00030 0.00070 0.00046 -0.00158 -0.00177 38 3PY 0.00017 0.00046 0.00124 0.00177 -0.00046 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00394 -0.00472 0.00276 0.00445 0.00245 41 4YY -0.00400 -0.00480 0.00273 0.00431 0.00261 42 4ZZ -0.00406 -0.00482 0.00278 0.00471 0.00272 43 4XY -0.00006 -0.00003 0.00004 0.00000 -0.00008 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 0.40513 0.00000 -0.57308 0.00000 0.57330 47 2S 0.01974 0.00000 -0.02840 0.00000 0.02884 48 2PX 0.00000 -0.00030 0.00000 0.00023 0.00000 49 2PY -0.00014 0.00000 0.00000 0.00000 0.00018 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00254 0.00000 0.00579 0.00000 -0.01154 52 3PX 0.00000 0.00150 0.00000 -0.00148 0.00000 53 3PY 0.00035 0.00000 0.00044 0.00000 -0.00260 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00403 0.00000 0.00554 0.00000 -0.00502 56 4YY -0.00391 0.00000 0.00544 0.00000 -0.00510 57 4ZZ -0.00406 0.00000 0.00557 0.00000 -0.00543 58 4XY 0.00000 -0.00004 0.00000 0.00014 0.00000 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 0.40513 -0.49631 -0.28654 0.49650 -0.28665 62 2S 0.01974 -0.02459 -0.01420 0.02498 -0.01442 63 2PX -0.00012 -0.00008 0.00013 0.00008 -0.00018 64 2PY -0.00007 0.00013 -0.00023 0.00018 0.00013 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00254 0.00501 0.00289 -0.00999 0.00577 67 3PX 0.00030 0.00070 -0.00046 -0.00158 0.00177 68 3PY 0.00017 -0.00046 0.00124 -0.00177 -0.00046 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00394 0.00472 0.00276 -0.00445 0.00245 71 4YY -0.00400 0.00480 0.00273 -0.00431 0.00261 72 4ZZ -0.00406 0.00482 0.00278 -0.00471 0.00272 73 4XY 0.00006 -0.00003 -0.00004 0.00000 0.00008 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 0.40513 -0.49631 0.28654 -0.49650 -0.28665 77 2S 0.01974 -0.02459 0.01420 -0.02498 -0.01442 78 2PX -0.00012 -0.00008 -0.00013 -0.00008 -0.00018 79 2PY 0.00007 -0.00013 -0.00023 0.00018 -0.00013 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00254 0.00501 -0.00289 0.00999 0.00577 82 3PX 0.00030 0.00070 0.00046 0.00158 0.00177 83 3PY -0.00017 0.00046 0.00124 -0.00177 0.00046 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00394 0.00472 -0.00276 0.00445 0.00245 86 4YY -0.00400 0.00480 -0.00273 0.00431 0.00261 87 4ZZ 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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 -0.00001 -0.00090 0.00000 0.00000 0.00000 117 2S -0.00090 -0.00453 -0.00004 -0.00001 0.00000 118 3PX 0.00000 -0.00004 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 96 97 98 99 100 96 8 H 1S 0.22179 97 2S 0.12067 0.17049 98 3PX 0.00000 0.00000 0.00043 99 3PY 0.00000 0.00000 0.00000 0.00023 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 101 9 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 102 2S -0.00090 -0.00453 0.00000 -0.00005 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00005 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 0.22179 102 2S 0.12067 0.17049 103 3PX 0.00000 0.00000 0.00043 104 3PY 0.00000 0.00000 0.00000 0.00023 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 -0.00004 -0.00001 0.00000 108 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 109 3PY 0.00000 -0.00001 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 0.22179 107 2S 0.12067 0.17049 108 3PX 0.00000 0.00000 0.00013 109 3PY 0.00000 0.00000 0.00000 0.00054 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 -0.00004 -0.00001 0.00000 113 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00001 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 0.22179 112 2S 0.12067 0.17049 113 3PX 0.00000 0.00000 0.00043 114 3PY 0.00000 0.00000 0.00000 0.00023 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 0.00000 -0.00005 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00005 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 0.22179 117 2S 0.12067 0.17049 118 3PX 0.00000 0.00000 0.00043 119 3PY 0.00000 0.00000 0.00000 0.00023 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71313 3 2PX 0.76131 4 2PY 0.74545 5 2PZ 0.56282 6 3S 0.50827 7 3PX 0.16469 8 3PY 0.21463 9 3PZ 0.42624 10 4XX 0.00047 11 4YY 0.00085 12 4ZZ -0.02442 13 4XY 0.01089 14 4XZ 0.00610 15 4YZ 0.00209 16 2 C 1S 1.99192 17 2S 0.71313 18 2PX 0.74942 19 2PY 0.75735 20 2PZ 0.56282 21 3S 0.50827 22 3PX 0.20215 23 3PY 0.17717 24 3PZ 0.42624 25 4XX -0.00025 26 4YY -0.00044 27 4ZZ -0.02442 28 4XY 0.01291 29 4XZ 0.00310 30 4YZ 0.00510 31 3 C 1S 1.99192 32 2S 0.71313 33 2PX 0.74942 34 2PY 0.75735 35 2PZ 0.56282 36 3S 0.50827 37 3PX 0.20215 38 3PY 0.17717 39 3PZ 0.42624 40 4XX -0.00025 41 4YY -0.00044 42 4ZZ -0.02442 43 4XY 0.01291 44 4XZ 0.00310 45 4YZ 0.00510 46 4 C 1S 1.99192 47 2S 0.71313 48 2PX 0.76131 49 2PY 0.74545 50 2PZ 0.56282 51 3S 0.50827 52 3PX 0.16469 53 3PY 0.21463 54 3PZ 0.42624 55 4XX 0.00047 56 4YY 0.00085 57 4ZZ -0.02442 58 4XY 0.01089 59 4XZ 0.00610 60 4YZ 0.00209 61 5 C 1S 1.99192 62 2S 0.71313 63 2PX 0.74942 64 2PY 0.75735 65 2PZ 0.56282 66 3S 0.50827 67 3PX 0.20215 68 3PY 0.17717 69 3PZ 0.42624 70 4XX -0.00025 71 4YY -0.00044 72 4ZZ -0.02442 73 4XY 0.01291 74 4XZ 0.00310 75 4YZ 0.00510 76 6 C 1S 1.99192 77 2S 0.71313 78 2PX 0.74942 79 2PY 0.75735 80 2PZ 0.56282 81 3S 0.50827 82 3PX 0.20215 83 3PY 0.17717 84 3PZ 0.42624 85 4XX -0.00025 86 4YY -0.00044 87 4ZZ -0.02442 88 4XY 0.01291 89 4XZ 0.00310 90 4YZ 0.00510 91 7 H 1S 0.53861 92 2S 0.36406 93 3PX 0.00195 94 3PY 0.00818 95 3PZ 0.00274 96 8 H 1S 0.53861 97 2S 0.36406 98 3PX 0.00662 99 3PY 0.00350 100 3PZ 0.00274 101 9 H 1S 0.53861 102 2S 0.36406 103 3PX 0.00662 104 3PY 0.00350 105 3PZ 0.00274 106 10 H 1S 0.53861 107 2S 0.36406 108 3PX 0.00195 109 3PY 0.00818 110 3PZ 0.00274 111 11 H 1S 0.53861 112 2S 0.36406 113 3PX 0.00662 114 3PY 0.00350 115 3PZ 0.00274 116 12 H 1S 0.53861 117 2S 0.36406 118 3PX 0.00662 119 3PY 0.00350 120 3PZ 0.00274 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803309 0.549465 -0.035811 -0.040485 -0.035811 0.549465 2 C 0.549465 4.803309 0.549465 -0.035811 -0.040485 -0.035811 3 C -0.035811 0.549465 4.803309 0.549465 -0.035811 -0.040485 4 C -0.040485 -0.035811 0.549465 4.803309 0.549465 -0.035811 5 C -0.035811 -0.040485 -0.035811 0.549465 4.803309 0.549465 6 C 0.549465 -0.035811 -0.040485 -0.035811 0.549465 4.803309 7 H 0.368527 -0.042224 0.004823 0.000599 0.004823 -0.042224 8 H -0.042224 0.368527 -0.042224 0.004823 0.000599 0.004823 9 H 0.004823 -0.042224 0.368527 -0.042224 0.004823 0.000599 10 H 0.000599 0.004823 -0.042224 0.368527 -0.042224 0.004823 11 H 0.004823 0.000599 0.004823 -0.042224 0.368527 -0.042224 12 H -0.042224 0.004823 0.000599 0.004823 -0.042224 0.368527 7 8 9 10 11 12 1 C 0.368527 -0.042224 0.004823 0.000599 0.004823 -0.042224 2 C -0.042224 0.368527 -0.042224 0.004823 0.000599 0.004823 3 C 0.004823 -0.042224 0.368527 -0.042224 0.004823 0.000599 4 C 0.000599 0.004823 -0.042224 0.368527 -0.042224 0.004823 5 C 0.004823 0.000599 0.004823 -0.042224 0.368527 -0.042224 6 C -0.042224 0.004823 0.000599 0.004823 -0.042224 0.368527 7 H 0.634473 -0.006446 -0.000189 0.000015 -0.000189 -0.006446 8 H -0.006446 0.634473 -0.006446 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006446 0.634473 -0.006446 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006446 0.634473 -0.006446 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006446 0.634473 -0.006446 12 H -0.006446 -0.000189 0.000015 -0.000189 -0.006446 0.634473 Mulliken charges: 1 1 C -0.084456 2 C -0.084456 3 C -0.084456 4 C -0.084456 5 C -0.084456 6 C -0.084456 7 H 0.084456 8 H 0.084456 9 H 0.084456 10 H 0.084456 11 H 0.084456 12 H 0.084456 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 Electronic spatial extent (au): = 458.1719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4728 YY= -31.4728 ZZ= -38.5349 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3540 YY= 2.3540 ZZ= -4.7081 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.7408 YYYY= -270.7408 ZZZZ= -39.9047 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2469 XXZZ= -60.4289 YYZZ= -60.4289 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032399852676D+02 E-N=-9.438479069004D+02 KE= 2.299421803298D+02 Symmetry AG KE= 7.407420014768D+01 Symmetry B1G KE= 3.747955382273D+01 Symmetry B2G KE= 2.235059115044D+00 Symmetry B3G KE= 2.235059115044D+00 Symmetry AU KE= 1.676041868110D-16 Symmetry B1U KE= 1.864646019702D+00 Symmetry B2U KE= 7.177573775894D+01 Symmetry B3U KE= 4.027792435068D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -10.188002 15.870343 2 (E1U)--O -10.187737 15.875496 3 (E1U)--O -10.187737 15.875496 4 (E2G)--O -10.187184 15.885374 5 (E2G)--O -10.187184 15.885374 6 (B1U)--O -10.186918 15.893489 7 (A1G)--O -0.846712 1.490328 8 (E1U)--O -0.740002 1.605286 9 (E1U)--O -0.740002 1.605286 10 (E2G)--O -0.597357 1.464409 11 (E2G)--O -0.597357 1.464409 12 (A1G)--O -0.517868 0.936652 13 (B1U)--O -0.458173 1.301778 14 (B2U)--O -0.438515 1.446360 15 (E1U)--O -0.416526 1.211820 16 (E1U)--O -0.416526 1.211820 17 (A2U)--O -0.359941 0.932323 18 (E2G)--O -0.339602 1.389994 19 (E2G)--O -0.339602 1.389994 20 (E1G)--O -0.246901 1.117530 21 (E1G)--O -0.246901 1.117530 22 (E2U)--V 0.002636 1.352468 23 (E2U)--V 0.002636 1.352468 24 (A1G)--V 0.091080 0.909040 25 (E1U)--V 0.145089 0.956965 26 (E1U)--V 0.145089 0.956965 27 (B2G)--V 0.161826 1.640333 28 (E2G)--V 0.181792 1.212851 29 (E2G)--V 0.181792 1.212851 30 (B1U)--V 0.190630 1.131991 31 (E2G)--V 0.300650 1.473182 32 (E2G)--V 0.300650 1.473182 33 (E1U)--V 0.318139 1.525613 34 (E1U)--V 0.318139 1.525613 35 (B2U)--V 0.467285 1.459071 36 (A2U)--V 0.527015 1.993694 37 (B1U)--V 0.548145 2.907618 38 (A1G)--V 0.550368 1.681248 39 (A2G)--V 0.561014 1.936309 40 (A1G)--V 0.591858 1.506268 41 (E2G)--V 0.601159 2.488463 42 (E2G)--V 0.601159 2.488463 43 (E1G)--V 0.601537 2.040168 44 (E1G)--V 0.601537 2.040168 45 (E1U)--V 0.624625 1.981853 46 (E1U)--V 0.624625 1.981853 47 (E2U)--V 0.667099 2.202950 48 (E2U)--V 0.667099 2.202950 49 (B2G)--V 0.742469 2.250131 50 (E2G)--V 0.819734 2.601359 51 (E2G)--V 0.819734 2.601359 52 (B1U)--V 0.826141 2.918687 53 (E1U)--V 0.844167 2.381386 54 (E1U)--V 0.844167 2.381386 55 (A1G)--V 0.924501 2.492982 56 (E1U)--V 0.936942 2.434172 57 (E1U)--V 0.936942 2.434172 58 (A2G)--V 0.958316 2.938715 59 (E2G)--V 1.078897 2.075125 60 (E2G)--V 1.078897 2.075125 61 (E1U)--V 1.129519 2.258330 62 (E1U)--V 1.129519 2.258330 63 (B1U)--V 1.201649 2.357699 64 (B1G)--V 1.261727 2.396399 65 (A2U)--V 1.300429 2.363387 66 (E1G)--V 1.406662 2.491237 67 (E1G)--V 1.406662 2.491237 68 (E2U)--V 1.428337 2.555484 69 (E2U)--V 1.428337 2.555484 70 (E2G)--V 1.431439 2.478792 71 (E2G)--V 1.431439 2.478792 72 (A1G)--V 1.749905 2.893767 73 (B2U)--V 1.757749 3.068491 74 (A1G)--V 1.814579 3.087745 75 (B1U)--V 1.881839 2.983325 76 (E1U)--V 1.923349 3.299058 77 (E1U)--V 1.923349 3.299058 78 (E2G)--V 1.968973 3.307464 79 (E2G)--V 1.968973 3.307464 80 (E2U)--V 1.977962 3.022456 81 (E2U)--V 1.977962 3.022456 82 (B2G)--V 2.023783 2.965932 83 (E1U)--V 2.073994 3.347295 84 (E1U)--V 2.073994 3.347295 85 (E1G)--V 2.296354 3.515313 86 (E1G)--V 2.296354 3.515313 87 (E2G)--V 2.356286 3.484224 88 (E2G)--V 2.356286 3.484224 89 (A2U)--V 2.366756 3.251480 90 (B2U)--V 2.410720 3.271797 91 (E1G)--V 2.414727 3.342570 92 (E1G)--V 2.414727 3.342570 93 (E1U)--V 2.443318 3.813322 94 (E1U)--V 2.443318 3.813322 95 (E2G)--V 2.494422 4.090791 96 (E2G)--V 2.494422 4.090791 97 (B1U)--V 2.525550 3.848337 98 (A2G)--V 2.593519 3.752780 99 (E2U)--V 2.600002 3.593936 100 (E2U)--V 2.600002 3.593936 101 (A1U)--V 2.657600 3.925835 102 (B2G)--V 2.771451 3.825823 103 (E2G)--V 2.811017 4.248796 104 (E2G)--V 2.811017 4.248796 105 (E1U)--V 3.048716 4.436744 106 (E1U)--V 3.048716 4.436744 107 (B1U)--V 3.192229 5.012340 108 (A1G)--V 3.234627 4.847871 109 (E1U)--V 3.247516 4.867686 110 (E1U)--V 3.247516 4.867686 111 (A2G)--V 3.394041 4.945485 112 (E2G)--V 3.508538 5.395913 113 (E2G)--V 3.508538 5.395913 114 (B1U)--V 3.952090 5.924247 115 (A1G)--V 4.130337 10.116264 116 (E1U)--V 4.161874 10.149510 117 (E1U)--V 4.161874 10.149510 118 (E2G)--V 4.438951 9.908834 119 (E2G)--V 4.438951 9.908834 120 (B1U)--V 4.830517 10.081618 Total kinetic energy from orbitals= 2.299421803298D+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 -10.04031 2 C 1 S Val( 2S) 0.96408 -0.16559 3 C 1 S Ryd( 3S) 0.00055 1.21817 4 C 1 S Ryd( 4S) 0.00003 4.03453 5 C 1 px Val( 2p) 1.06441 -0.02934 6 C 1 px Ryd( 3p) 0.00435 0.69741 7 C 1 py Val( 2p) 1.19922 -0.04856 8 C 1 py Ryd( 3p) 0.00522 1.12582 9 C 1 pz Val( 2p) 0.99846 -0.09667 10 C 1 pz Ryd( 3p) 0.00061 0.62618 11 C 1 dxy Ryd( 3d) 0.00061 2.45681 12 C 1 dxz Ryd( 3d) 0.00051 1.95248 13 C 1 dyz Ryd( 3d) 0.00030 1.90663 14 C 1 dx2y2 Ryd( 3d) 0.00076 2.58428 15 C 1 dz2 Ryd( 3d) 0.00037 2.35751 16 C 2 S Cor( 1S) 1.99910 -10.04031 17 C 2 S Val( 2S) 0.96408 -0.16559 18 C 2 S Ryd( 3S) 0.00055 1.21817 19 C 2 S Ryd( 4S) 0.00003 4.03453 20 C 2 px Val( 2p) 1.16552 -0.04375 21 C 2 px Ryd( 3p) 0.00500 1.01872 22 C 2 py Val( 2p) 1.09812 -0.03415 23 C 2 py Ryd( 3p) 0.00457 0.80451 24 C 2 pz Val( 2p) 0.99846 -0.09667 25 C 2 pz Ryd( 3p) 0.00061 0.62618 26 C 2 dxy Ryd( 3d) 0.00072 2.55242 27 C 2 dxz Ryd( 3d) 0.00035 1.91810 28 C 2 dyz Ryd( 3d) 0.00046 1.94102 29 C 2 dx2y2 Ryd( 3d) 0.00065 2.48868 30 C 2 dz2 Ryd( 3d) 0.00037 2.35751 31 C 3 S Cor( 1S) 1.99910 -10.04031 32 C 3 S Val( 2S) 0.96408 -0.16559 33 C 3 S Ryd( 3S) 0.00055 1.21817 34 C 3 S Ryd( 4S) 0.00003 4.03453 35 C 3 px Val( 2p) 1.16552 -0.04375 36 C 3 px Ryd( 3p) 0.00500 1.01872 37 C 3 py Val( 2p) 1.09812 -0.03415 38 C 3 py Ryd( 3p) 0.00457 0.80451 39 C 3 pz Val( 2p) 0.99846 -0.09667 40 C 3 pz Ryd( 3p) 0.00061 0.62618 41 C 3 dxy Ryd( 3d) 0.00072 2.55242 42 C 3 dxz Ryd( 3d) 0.00035 1.91810 43 C 3 dyz Ryd( 3d) 0.00046 1.94102 44 C 3 dx2y2 Ryd( 3d) 0.00065 2.48868 45 C 3 dz2 Ryd( 3d) 0.00037 2.35751 46 C 4 S Cor( 1S) 1.99910 -10.04031 47 C 4 S Val( 2S) 0.96408 -0.16559 48 C 4 S Ryd( 3S) 0.00055 1.21817 49 C 4 S Ryd( 4S) 0.00003 4.03453 50 C 4 px Val( 2p) 1.06441 -0.02934 51 C 4 px Ryd( 3p) 0.00435 0.69741 52 C 4 py Val( 2p) 1.19922 -0.04856 53 C 4 py Ryd( 3p) 0.00522 1.12582 54 C 4 pz Val( 2p) 0.99846 -0.09667 55 C 4 pz Ryd( 3p) 0.00061 0.62618 56 C 4 dxy Ryd( 3d) 0.00061 2.45681 57 C 4 dxz Ryd( 3d) 0.00051 1.95248 58 C 4 dyz Ryd( 3d) 0.00030 1.90663 59 C 4 dx2y2 Ryd( 3d) 0.00076 2.58428 60 C 4 dz2 Ryd( 3d) 0.00037 2.35751 61 C 5 S Cor( 1S) 1.99910 -10.04031 62 C 5 S Val( 2S) 0.96408 -0.16559 63 C 5 S Ryd( 3S) 0.00055 1.21817 64 C 5 S Ryd( 4S) 0.00003 4.03453 65 C 5 px Val( 2p) 1.16552 -0.04375 66 C 5 px Ryd( 3p) 0.00500 1.01872 67 C 5 py Val( 2p) 1.09812 -0.03415 68 C 5 py Ryd( 3p) 0.00457 0.80451 69 C 5 pz Val( 2p) 0.99846 -0.09667 70 C 5 pz Ryd( 3p) 0.00061 0.62618 71 C 5 dxy Ryd( 3d) 0.00072 2.55242 72 C 5 dxz Ryd( 3d) 0.00035 1.91810 73 C 5 dyz Ryd( 3d) 0.00046 1.94102 74 C 5 dx2y2 Ryd( 3d) 0.00065 2.48868 75 C 5 dz2 Ryd( 3d) 0.00037 2.35751 76 C 6 S Cor( 1S) 1.99910 -10.04031 77 C 6 S Val( 2S) 0.96408 -0.16559 78 C 6 S Ryd( 3S) 0.00055 1.21817 79 C 6 S Ryd( 4S) 0.00003 4.03453 80 C 6 px Val( 2p) 1.16552 -0.04375 81 C 6 px Ryd( 3p) 0.00500 1.01872 82 C 6 py Val( 2p) 1.09812 -0.03415 83 C 6 py Ryd( 3p) 0.00457 0.80451 84 C 6 pz Val( 2p) 0.99846 -0.09667 85 C 6 pz Ryd( 3p) 0.00061 0.62618 86 C 6 dxy Ryd( 3d) 0.00072 2.55242 87 C 6 dxz Ryd( 3d) 0.00035 1.91810 88 C 6 dyz Ryd( 3d) 0.00046 1.94102 89 C 6 dx2y2 Ryd( 3d) 0.00065 2.48868 90 C 6 dz2 Ryd( 3d) 0.00037 2.35751 91 H 7 S Val( 1S) 0.75998 0.09806 92 H 7 S Ryd( 2S) 0.00083 0.57232 93 H 7 px Ryd( 2p) 0.00006 2.54042 94 H 7 py Ryd( 2p) 0.00042 3.02913 95 H 7 pz Ryd( 2p) 0.00012 2.23637 96 H 8 S Val( 1S) 0.75998 0.09806 97 H 8 S Ryd( 2S) 0.00083 0.57232 98 H 8 px Ryd( 2p) 0.00033 2.90695 99 H 8 py Ryd( 2p) 0.00015 2.66259 100 H 8 pz Ryd( 2p) 0.00012 2.23637 101 H 9 S Val( 1S) 0.75998 0.09806 102 H 9 S Ryd( 2S) 0.00083 0.57232 103 H 9 px Ryd( 2p) 0.00033 2.90695 104 H 9 py Ryd( 2p) 0.00015 2.66259 105 H 9 pz Ryd( 2p) 0.00012 2.23637 106 H 10 S Val( 1S) 0.75998 0.09806 107 H 10 S Ryd( 2S) 0.00083 0.57232 108 H 10 px Ryd( 2p) 0.00006 2.54042 109 H 10 py Ryd( 2p) 0.00042 3.02913 110 H 10 pz Ryd( 2p) 0.00012 2.23637 111 H 11 S Val( 1S) 0.75998 0.09806 112 H 11 S Ryd( 2S) 0.00083 0.57232 113 H 11 px Ryd( 2p) 0.00033 2.90695 114 H 11 py Ryd( 2p) 0.00015 2.66259 115 H 11 pz Ryd( 2p) 0.00012 2.23637 116 H 12 S Val( 1S) 0.75998 0.09806 117 H 12 S Ryd( 2S) 0.00083 0.57232 118 H 12 px Ryd( 2p) 0.00033 2.90695 119 H 12 py Ryd( 2p) 0.00015 2.66259 120 H 12 pz Ryd( 2p) 0.00012 2.23637 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23859 1.99910 4.22617 0.01331 6.23859 C 2 -0.23859 1.99910 4.22617 0.01331 6.23859 C 3 -0.23859 1.99910 4.22617 0.01331 6.23859 C 4 -0.23859 1.99910 4.22617 0.01331 6.23859 C 5 -0.23859 1.99910 4.22617 0.01331 6.23859 C 6 -0.23859 1.99910 4.22617 0.01331 6.23859 H 7 0.23859 0.00000 0.75998 0.00144 0.76141 H 8 0.23859 0.00000 0.75998 0.00144 0.76141 H 9 0.23859 0.00000 0.75998 0.00144 0.76141 H 10 0.23859 0.00000 0.75998 0.00144 0.76141 H 11 0.23859 0.00000 0.75998 0.00144 0.76141 H 12 0.23859 0.00000 0.75998 0.00144 0.76141 ======================================================================= * Total * 0.00000 11.99462 29.91690 0.08847 42.00000 Natural Population -------------------------------------------------------- Core 11.99462 ( 99.9552% of 12) Valence 29.91690 ( 99.7230% of 30) Natural Minimal Basis 41.91153 ( 99.7894% of 42) Natural Rydberg Basis 0.08847 ( 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 38.77578 3.22422 6 12 0 3 3 3 0.44 2(2) 1.90 38.77578 3.22422 6 12 0 3 3 3 0.44 3(1) 1.80 38.77578 3.22422 6 12 0 3 3 3 0.44 4(2) 1.80 38.77578 3.22422 6 12 0 3 3 3 0.44 5(1) 1.70 38.77578 3.22422 6 12 0 3 3 3 0.44 6(2) 1.70 38.77578 3.22422 6 12 0 3 3 3 0.44 7(1) 1.60 40.77430 1.22570 6 15 0 0 0 3 0.44 8(2) 1.60 40.10813 1.89187 6 14 0 1 1 3 0.44 9(3) 1.60 40.77430 1.22570 6 15 0 0 0 3 0.44 10(1) 1.50 40.77430 1.22570 6 15 0 0 0 3 0.44 11(2) 1.50 40.10813 1.89187 6 14 0 1 1 3 0.44 12(3) 1.50 40.77430 1.22570 6 15 0 0 0 3 0.44 13(1) 1.60 40.77430 1.22570 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 28.77966 ( 95.932% of 30) ================== ============================ Total Lewis 40.77430 ( 97.082% of 42) ----------------------------------------------------- Valence non-Lewis 1.16576 ( 2.776% of 42) Rydberg non-Lewis 0.05993 ( 0.143% of 42) ================== ============================ Total non-Lewis 1.22570 ( 2.918% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98098) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.7063 0.0300 -0.3840 0.0193 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.6857 0.0017 0.4197 0.0357 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0096 -0.0109 2. (1.66514) BD ( 2) C 1 - C 2 ( 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0096 -0.0170 0.0000 0.0000 ( 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 -0.0195 -0.0002 0.0000 0.0000 3. (1.98098) 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 0.5932 -0.0079 0.0006 -0.7063 -0.0300 -0.3840 0.0193 0.0000 0.0000 0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.6857 -0.0017 0.4197 0.0357 0.0000 0.0000 0.0135 0.0000 0.0000 0.0096 -0.0109 4. (1.98306) BD ( 1) C 1 - H 7 ( 62.04%) 0.7877* C 1 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.0000 0.0000 0.8389 -0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.0105 ( 37.96%) 0.6161* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0000 -0.0228 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 -0.5932 0.0079 -0.0006 -0.0206 -0.0317 0.8037 0.0164 0.0000 0.0000 -0.0015 0.0000 0.0000 0.0165 0.0109 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.0206 -0.0317 -0.8037 -0.0164 0.0000 0.0000 0.0015 0.0000 0.0000 0.0165 0.0109 6. (1.98306) BD ( 1) C 2 - H 8 ( 62.04%) 0.7877* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.7265 -0.0127 0.4194 -0.0073 0.0000 0.0000 0.0144 0.0000 0.0000 0.0083 -0.0105 ( 37.96%) 0.6161* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0197 -0.0114 0.0000 7. (1.98098) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.6857 0.0017 -0.4197 -0.0357 0.0000 0.0000 0.0135 0.0000 0.0000 0.0096 -0.0109 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.7063 0.0300 0.3840 -0.0193 0.0000 0.0000 0.0151 0.0000 0.0000 0.0069 -0.0109 8. (1.66514) BD ( 2) C 3 - C 4 ( 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0195 0.0002 0.0000 0.0000 ( 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 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0096 0.0170 0.0000 0.0000 9. (1.98306) BD ( 1) C 3 - H 9 ( 62.04%) 0.7877* C 3 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.7265 -0.0127 -0.4194 0.0073 0.0000 0.0000 -0.0144 0.0000 0.0000 0.0083 -0.0105 ( 37.96%) 0.6161* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0197 0.0114 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 0.5932 -0.0079 0.0006 -0.7063 -0.0300 0.3840 -0.0193 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.6857 -0.0017 -0.4197 -0.0357 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0096 -0.0109 11. (1.98306) BD ( 1) C 4 - H 10 ( 62.04%) 0.7877* C 4 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.0000 0.0000 0.8389 -0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.0105 ( 37.96%) 0.6161* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0000 -0.0228 0.0000 12. (1.98098) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.0206 -0.0317 0.8037 0.0164 0.0000 0.0000 0.0015 0.0000 0.0000 -0.0165 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.0206 -0.0317 -0.8037 -0.0164 0.0000 0.0000 -0.0015 0.0000 0.0000 -0.0165 -0.0109 13. (1.66514) BD ( 2) C 5 - C 6 ( 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 0.0099 0.0168 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0099 -0.0168 0.0000 0.0000 14. (1.98306) BD ( 1) C 5 - H 11 ( 62.04%) 0.7877* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.7265 -0.0127 0.4194 -0.0073 0.0000 0.0000 -0.0144 0.0000 0.0000 -0.0083 0.0105 ( 37.96%) 0.6161* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0197 -0.0114 0.0000 15. (1.98306) BD ( 1) C 6 - H 12 ( 62.04%) 0.7877* C 6 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.7265 -0.0127 -0.4194 0.0073 0.0000 0.0000 0.0144 0.0000 0.0000 -0.0083 0.0105 ( 37.96%) 0.6161* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0197 0.0114 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 0.0000 0.0000 0.0002 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 0.0002 0.0000 0.0001 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 -0.0001 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 0.0000 0.0000 -0.0002 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 -0.0002 0.0000 -0.0001 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 0.0001 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%)d16.29( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0000 0.0000 0.0302 0.9615 0.0000 0.0000 0.0000 0.0000 0.0000 0.2635 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 0.0000 0.0000 -0.0395 0.9912 0.0000 0.0000 0.0000 0.0000 0.1261 0.0000 0.0000 0.0000 0.0000 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.60%)d61.41( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1263 0.0000 0.9910 -0.0446 0.0000 0.0000 25. (0.00040) RY*( 4) C 1 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 -0.1339 -0.3315 0.0000 0.0000 26. (0.00023) RY*( 5) C 1 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1066 0.0000 0.0000 -0.0200 -0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1790 0.0362 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.64%)d60.12( 98.36%) 28. (0.00005) RY*( 7) C 1 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 29. (0.00001) RY*( 8) C 1 s( 15.14%)p 0.43( 6.50%)d 5.18( 78.37%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.22%)d 7.92( 88.78%) 31. (0.00001) RY*(10) C 1 s( 32.74%)p 0.02( 0.65%)d 2.03( 66.60%) 32. (0.00482) RY*( 1) C 2 s( 0.43%)p99.99( 92.53%)d16.29( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0261 0.8327 0.0151 0.4807 0.0000 0.0000 -0.2282 0.0000 0.0000 -0.1317 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 0.0000 0.0000 0.0197 -0.4956 -0.0342 0.8584 0.0000 0.0000 0.0631 0.0000 0.0000 -0.1092 0.0000 34. (0.00061) RY*( 3) C 2 s( 0.00%)p 1.00( 1.60%)d61.41( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1263 0.0000 -0.5341 0.8359 0.0000 0.0000 35. (0.00040) RY*( 4) C 2 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 -0.2201 -0.2817 0.0000 0.0000 36. (0.00023) RY*( 5) C 2 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1066 -0.0173 -0.0147 -0.0100 -0.0085 0.0000 0.0000 0.1550 0.0000 0.0000 0.0895 0.0362 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 1.64%)d60.12( 98.36%) 38. (0.00005) RY*( 7) C 2 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 39. (0.00001) RY*( 8) C 2 s( 6.79%)p 1.05( 7.12%)d12.68( 86.09%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.22%)d 7.92( 88.78%) 41. (0.00000) RY*(10) C 2 s( 41.09%)p 0.00( 0.03%)d 1.43( 58.87%) 42. (0.00482) RY*( 1) C 3 s( 0.43%)p99.99( 92.53%)d16.29( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0261 0.8327 -0.0151 -0.4807 0.0000 0.0000 0.2282 0.0000 0.0000 -0.1317 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 0.0000 0.0000 -0.0197 0.4956 -0.0342 0.8584 0.0000 0.0000 0.0631 0.0000 0.0000 0.1092 0.0000 44. (0.00061) RY*( 3) C 3 s( 0.00%)p 1.00( 1.60%)d61.41( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1263 0.0000 0.5341 0.8359 0.0000 0.0000 45. (0.00040) RY*( 4) C 3 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 -0.2201 0.2817 0.0000 0.0000 46. (0.00023) RY*( 5) C 3 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1066 -0.0173 -0.0147 0.0100 0.0085 0.0000 0.0000 -0.1550 0.0000 0.0000 0.0895 0.0362 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.64%)d60.12( 98.36%) 48. (0.00005) RY*( 7) C 3 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 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( 11.22%)d 7.92( 88.78%) 51. (0.00000) RY*(10) C 3 s( 41.09%)p 0.00( 0.03%)d 1.43( 58.87%) 52. (0.00482) RY*( 1) C 4 s( 0.43%)p99.99( 92.53%)d16.29( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0000 0.0000 -0.0302 -0.9615 0.0000 0.0000 0.0000 0.0000 0.0000 0.2635 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 0.0000 0.0000 -0.0395 0.9912 0.0000 0.0000 0.0000 0.0000 -0.1261 0.0000 0.0000 0.0000 0.0000 54. (0.00061) RY*( 3) C 4 s( 0.00%)p 1.00( 1.60%)d61.41( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1263 0.0000 0.9910 0.0446 0.0000 0.0000 55. (0.00040) RY*( 4) C 4 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 -0.1339 0.3315 0.0000 0.0000 56. (0.00023) RY*( 5) C 4 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1066 0.0000 0.0000 0.0200 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1790 0.0362 57. (0.00010) RY*( 6) C 4 s( 0.00%)p 1.00( 1.64%)d60.12( 98.36%) 58. (0.00005) RY*( 7) C 4 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 59. (0.00001) RY*( 8) C 4 s( 15.14%)p 0.43( 6.50%)d 5.18( 78.37%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 11.22%)d 7.92( 88.78%) 61. (0.00001) RY*(10) C 4 s( 32.74%)p 0.02( 0.65%)d 2.03( 66.60%) 62. (0.00482) RY*( 1) C 5 s( 0.43%)p99.99( 92.53%)d16.29( 7.04%) 0.0000 -0.0135 0.0633 0.0115 -0.0261 -0.8327 -0.0151 -0.4807 0.0000 0.0000 -0.2282 0.0000 0.0000 -0.1317 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 0.0000 0.0000 0.0197 -0.4956 -0.0342 0.8584 0.0000 0.0000 -0.0631 0.0000 0.0000 0.1092 0.0000 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.60%)d61.41( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1263 0.0000 -0.4568 0.8805 0.0000 0.0000 65. (0.00040) RY*( 4) C 5 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 0.3540 0.0498 0.0000 0.0000 66. (0.00023) RY*( 5) C 5 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1066 0.0173 0.0147 0.0100 0.0085 0.0000 0.0000 0.1550 0.0000 0.0000 0.0895 0.0362 67. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.64%)d60.12( 98.36%) 68. (0.00005) RY*( 7) C 5 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 69. (0.00001) RY*( 8) C 5 s( 6.78%)p 1.05( 7.12%)d12.70( 86.10%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.22%)d 7.92( 88.78%) 71. (0.00000) RY*(10) C 5 s( 41.10%)p 0.00( 0.03%)d 1.43( 58.86%) 72. (0.00482) RY*( 1) C 6 s( 0.43%)p99.99( 92.53%)d16.29( 7.04%) 0.0000 -0.0135 0.0633 0.0115 -0.0261 -0.8327 0.0151 0.4807 0.0000 0.0000 0.2282 0.0000 0.0000 -0.1317 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 0.0000 0.0000 -0.0197 0.4956 -0.0342 0.8584 0.0000 0.0000 -0.0631 0.0000 0.0000 -0.1092 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.60%)d61.41( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1263 0.0000 0.4568 0.8805 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 0.3540 -0.0498 0.0000 0.0000 76. (0.00023) RY*( 5) C 6 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1066 0.0173 0.0147 -0.0100 -0.0085 0.0000 0.0000 -0.1550 0.0000 0.0000 0.0895 0.0362 77. (0.00010) RY*( 6) C 6 s( 0.00%)p 1.00( 1.64%)d60.12( 98.36%) 78. (0.00005) RY*( 7) C 6 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 79. (0.00001) RY*( 8) C 6 s( 6.78%)p 1.05( 7.12%)d12.70( 86.10%) 80. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.22%)d 7.92( 88.78%) 81. (0.00000) RY*(10) C 6 s( 41.10%)p 0.00( 0.03%)d 1.43( 58.86%) 82. (0.00083) RY*( 1) H 7 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0000 -0.0079 0.0000 83. (0.00012) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 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 -0.0069 -0.0040 0.0000 87. (0.00012) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 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 -0.0069 0.0040 0.0000 91. (0.00012) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 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 0.0000 0.0079 0.0000 95. (0.00012) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 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 0.0069 0.0040 0.0000 99. (0.00012) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 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 0.0069 -0.0040 0.0000 103. (0.00012) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 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. (0.01575) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.7063 0.0300 -0.3840 0.0193 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) -0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.6857 0.0017 0.4197 0.0357 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0096 -0.0109 107. (0.33259) BD*( 2) C 1 - C 2 ( 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0096 -0.0170 0.0000 0.0000 ( 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 -0.0195 -0.0002 0.0000 0.0000 108. (0.01575) 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 -0.5932 0.0079 -0.0006 0.7063 0.0300 0.3840 -0.0193 0.0000 0.0000 -0.0151 0.0000 0.0000 -0.0069 0.0109 ( 50.00%) -0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.6857 0.0017 -0.4197 -0.0357 0.0000 0.0000 -0.0135 0.0000 0.0000 -0.0096 0.0109 109. (0.01225) BD*( 1) C 1 - H 7 ( 37.96%) 0.6161* C 1 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.0000 0.0000 -0.8389 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.0105 ( 62.04%) -0.7877* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0000 0.0228 0.0000 110. (0.01575) 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 -0.5932 0.0079 -0.0006 -0.0206 -0.0317 0.8037 0.0164 0.0000 0.0000 -0.0015 0.0000 0.0000 0.0165 0.0109 ( 50.00%) -0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.0206 -0.0317 -0.8037 -0.0164 0.0000 0.0000 0.0015 0.0000 0.0000 0.0165 0.0109 111. (0.01225) 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 -0.7265 0.0127 -0.4194 0.0073 0.0000 0.0000 -0.0144 0.0000 0.0000 -0.0083 0.0105 ( 62.04%) -0.7877* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0197 0.0114 0.0000 112. (0.01575) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.6857 0.0017 -0.4197 -0.0357 0.0000 0.0000 0.0135 0.0000 0.0000 0.0096 -0.0109 ( 50.00%) -0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.7063 0.0300 0.3840 -0.0193 0.0000 0.0000 0.0151 0.0000 0.0000 0.0069 -0.0109 113. (0.33259) BD*( 2) C 3 - C 4 ( 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0195 0.0002 0.0000 0.0000 ( 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 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0096 0.0170 0.0000 0.0000 114. (0.01225) BD*( 1) C 3 - H 9 ( 37.96%) 0.6161* C 3 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 -0.7265 0.0127 0.4194 -0.0073 0.0000 0.0000 0.0144 0.0000 0.0000 -0.0083 0.0105 ( 62.04%) -0.7877* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0197 -0.0114 0.0000 115. (0.01575) 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 0.5932 -0.0079 0.0006 -0.7063 -0.0300 0.3840 -0.0193 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) -0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.6857 -0.0017 -0.4197 -0.0357 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0096 -0.0109 116. (0.01225) BD*( 1) C 4 - H 10 ( 37.96%) 0.6161* C 4 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.0000 0.0000 -0.8389 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.0105 ( 62.04%) -0.7877* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0000 0.0228 0.0000 117. (0.01575) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.0206 -0.0317 0.8037 0.0164 0.0000 0.0000 0.0015 0.0000 0.0000 -0.0165 -0.0109 ( 50.00%) -0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.0206 -0.0317 -0.8037 -0.0164 0.0000 0.0000 -0.0015 0.0000 0.0000 -0.0165 -0.0109 118. (0.33259) BD*( 2) C 5 - C 6 ( 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 0.0099 0.0168 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0099 -0.0168 0.0000 0.0000 119. (0.01225) 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 -0.7265 0.0127 -0.4194 0.0073 0.0000 0.0000 0.0144 0.0000 0.0000 0.0083 -0.0105 ( 62.04%) -0.7877* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0197 0.0114 0.0000 120. (0.01225) BD*( 1) C 6 - H 12 ( 37.96%) 0.6161* C 6 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.7265 0.0127 0.4194 -0.0073 0.0000 0.0000 -0.0144 0.0000 0.0000 0.0083 -0.0105 ( 62.04%) -0.7877* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0197 -0.0114 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 90.0 330.0 90.0 333.7 3.7 90.0 146.3 3.7 2. BD ( 2) C 1 - C 2 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - C 6 90.0 210.0 90.0 206.3 3.7 90.0 33.7 3.7 5. BD ( 1) C 2 - C 3 90.0 270.0 90.0 273.7 3.7 90.0 86.3 3.7 7. BD ( 1) C 3 - C 4 90.0 210.0 90.0 213.7 3.7 90.0 26.3 3.7 8. BD ( 2) C 3 - C 4 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 4 - C 5 90.0 150.0 90.0 153.7 3.7 90.0 326.3 3.7 12. BD ( 1) C 5 - C 6 90.0 90.0 90.0 93.7 3.7 90.0 266.3 3.7 13. BD ( 2) C 5 - C 6 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 107. BD*( 2) C 1 - C 2 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) C 3 - C 4 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 118. BD*( 2) C 5 - C 6 90.0 90.0 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 0.72 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 0.72 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 /108. BD*( 1) C 1 - C 6 2.49 1.27 0.050 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.032 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 2.49 1.27 0.050 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 2 - H 8 1.13 1.17 0.032 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 9 2.31 1.17 0.046 1. BD ( 1) C 1 - C 2 /120. BD*( 1) C 6 - H 12 2.31 1.17 0.046 2. BD ( 2) C 1 - C 2 / 45. RY*( 4) C 3 1.48 1.00 0.038 2. BD ( 2) C 1 - C 2 / 75. RY*( 4) C 6 1.48 1.00 0.038 2. BD ( 2) C 1 - C 2 /113. BD*( 2) C 3 - C 4 20.43 0.28 0.068 2. BD ( 2) C 1 - C 2 /118. BD*( 2) C 5 - C 6 20.43 0.28 0.068 3. BD ( 1) C 1 - C 6 / 32. RY*( 1) C 2 0.72 1.96 0.034 3. BD ( 1) C 1 - C 6 / 33. RY*( 2) C 2 1.41 1.40 0.040 3. BD ( 1) C 1 - C 6 / 62. RY*( 1) C 5 0.72 1.96 0.034 3. BD ( 1) C 1 - C 6 / 63. RY*( 2) C 5 1.41 1.40 0.040 3. BD ( 1) C 1 - C 6 /106. BD*( 1) C 1 - C 2 2.49 1.27 0.050 3. BD ( 1) C 1 - C 6 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.032 3. BD ( 1) C 1 - C 6 /111. BD*( 1) C 2 - H 8 2.31 1.17 0.046 3. BD ( 1) C 1 - C 6 /117. BD*( 1) C 5 - C 6 2.49 1.27 0.050 3. BD ( 1) C 1 - C 6 /119. BD*( 1) C 5 - H 11 2.31 1.17 0.046 3. BD ( 1) C 1 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.032 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 /108. 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 /117. 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 2.49 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 /111. BD*( 1) C 2 - H 8 1.13 1.17 0.032 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 3 - C 4 2.49 1.27 0.050 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.032 5. BD ( 1) C 2 - C 3 /116. BD*( 1) C 4 - H 10 2.31 1.17 0.046 6. BD ( 1) C 2 - H 8 / 22. RY*( 1) C 1 1.11 1.79 0.040 6. BD ( 1) C 2 - H 8 / 42. RY*( 1) C 3 1.11 1.79 0.040 6. BD ( 1) C 2 - H 8 /106. BD*( 1) C 1 - C 2 0.78 1.10 0.026 6. BD ( 1) C 2 - H 8 /108. BD*( 1) C 1 - C 6 3.56 1.10 0.056 6. BD ( 1) C 2 - H 8 /110. BD*( 1) C 2 - C 3 0.78 1.10 0.026 6. BD ( 1) C 2 - H 8 /112. BD*( 1) C 3 - C 4 3.56 1.10 0.056 7. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.72 1.96 0.034 7. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.41 1.40 0.040 7. BD ( 1) C 3 - C 4 / 62. RY*( 1) C 5 0.72 1.96 0.034 7. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 5 1.41 1.40 0.040 7. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - C 3 2.49 1.27 0.050 7. BD ( 1) C 3 - C 4 /111. BD*( 1) C 2 - H 8 2.31 1.17 0.046 7. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.032 7. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 2.49 1.27 0.050 7. BD ( 1) C 3 - C 4 /116. BD*( 1) C 4 - H 10 1.13 1.17 0.032 7. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 11 2.31 1.17 0.046 8. BD ( 2) C 3 - C 4 / 35. RY*( 4) C 2 1.48 1.00 0.038 8. BD ( 2) C 3 - C 4 / 65. RY*( 4) C 5 1.48 1.00 0.038 8. BD ( 2) C 3 - C 4 /107. BD*( 2) C 1 - C 2 20.43 0.28 0.068 8. BD ( 2) C 3 - C 4 /118. BD*( 2) C 5 - C 6 20.43 0.28 0.068 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 3.56 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 /112. 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 /112. BD*( 1) C 3 - C 4 2.49 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 /116. BD*( 1) C 4 - H 10 1.13 1.17 0.032 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 5 - C 6 2.49 1.27 0.050 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.032 10. BD ( 1) C 4 - C 5 /120. BD*( 1) C 6 - H 12 2.31 1.17 0.046 11. BD ( 1) C 4 - H 10 / 42. RY*( 1) C 3 1.11 1.79 0.040 11. BD ( 1) C 4 - H 10 / 62. RY*( 1) C 5 1.11 1.79 0.040 11. BD ( 1) C 4 - H 10 /110. BD*( 1) C 2 - C 3 3.56 1.10 0.056 11. BD ( 1) C 4 - H 10 /112. BD*( 1) C 3 - C 4 0.78 1.10 0.026 11. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 0.78 1.10 0.026 11. BD ( 1) C 4 - H 10 /117. BD*( 1) C 5 - C 6 3.56 1.10 0.056 12. BD ( 1) C 5 - C 6 / 22. RY*( 1) C 1 0.72 1.96 0.034 12. BD ( 1) C 5 - C 6 / 23. RY*( 2) C 1 1.41 1.40 0.040 12. BD ( 1) C 5 - C 6 / 52. RY*( 1) C 4 0.72 1.96 0.034 12. BD ( 1) C 5 - C 6 / 53. RY*( 2) C 4 1.41 1.40 0.040 12. BD ( 1) C 5 - C 6 /108. BD*( 1) C 1 - C 6 2.49 1.27 0.050 12. BD ( 1) C 5 - C 6 /109. BD*( 1) C 1 - H 7 2.31 1.17 0.046 12. BD ( 1) C 5 - C 6 /115. BD*( 1) C 4 - C 5 2.49 1.27 0.050 12. BD ( 1) C 5 - C 6 /116. BD*( 1) C 4 - H 10 2.31 1.17 0.046 12. BD ( 1) C 5 - C 6 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.032 12. BD ( 1) C 5 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.032 13. BD ( 2) C 5 - C 6 / 25. RY*( 4) C 1 1.48 1.00 0.038 13. BD ( 2) C 5 - C 6 / 55. RY*( 4) C 4 1.48 1.00 0.038 13. BD ( 2) C 5 - C 6 /107. BD*( 2) C 1 - C 2 20.43 0.28 0.068 13. BD ( 2) C 5 - C 6 /113. BD*( 2) C 3 - C 4 20.43 0.28 0.068 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 /108. BD*( 1) C 1 - C 6 3.56 1.10 0.056 14. BD ( 1) C 5 - H 11 /112. BD*( 1) C 3 - C 4 3.56 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 /117. 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 /108. 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 /117. 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 /111. BD*( 1) C 2 - H 8 0.66 10.53 0.075 16. CR ( 1) C 1 /117. BD*( 1) C 5 - C 6 0.72 10.63 0.078 16. CR ( 1) C 1 /120. BD*( 1) C 6 - H 12 0.66 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 /108. 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 /112. BD*( 1) C 3 - C 4 0.72 10.63 0.078 17. CR ( 1) C 2 /114. BD*( 1) C 3 - H 9 0.66 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 /111. BD*( 1) C 2 - H 8 0.66 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 /116. 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 /117. BD*( 1) C 5 - C 6 0.72 10.63 0.078 19. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.66 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 /108. BD*( 1) C 1 - C 6 0.72 10.63 0.078 20. CR ( 1) C 5 /112. BD*( 1) C 3 - C 4 0.72 10.63 0.078 20. CR ( 1) C 5 /116. BD*( 1) C 4 - H 10 0.66 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 0.66 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 0.075 107. BD*( 2) C 1 - C 2 / 25. RY*( 4) C 1 1.70 0.72 0.077 107. BD*( 2) C 1 - C 2 / 35. RY*( 4) C 2 1.70 0.72 0.077 113. BD*( 2) C 3 - C 4 / 45. RY*( 4) C 3 1.70 0.72 0.077 113. BD*( 2) C 3 - C 4 / 55. RY*( 4) C 4 1.70 0.72 0.077 118. BD*( 2) C 5 - C 6 / 65. RY*( 4) C 5 1.70 0.72 0.077 118. BD*( 2) C 5 - C 6 / 75. RY*( 4) C 6 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 1.98098 -0.68189 108(g),110(g),114(v),120(v) 43(v),73(v),109(g),111(g) 42(v),72(v) 2. BD ( 2) C 1 - C 2 1.66514 -0.23791 113(v),118(v),45(v),75(v) 3. BD ( 1) C 1 - C 6 1.98098 -0.68189 106(g),117(g),111(v),119(v) 33(v),63(v),109(g),120(g) 32(v),62(v) 4. BD ( 1) C 1 - H 7 1.98306 -0.51227 110(v),117(v),32(v),72(v) 106(g),108(g) 5. BD ( 1) C 2 - C 3 1.98098 -0.68189 106(g),112(g),109(v),116(v) 23(v),53(v),111(g),114(g) 22(v),52(v) 6. BD ( 1) C 2 - H 8 1.98306 -0.51227 108(v),112(v),22(v),42(v) 106(g),110(g) 7. BD ( 1) C 3 - C 4 1.98098 -0.68189 110(g),115(g),111(v),119(v) 33(v),63(v),114(g),116(g) 32(v),62(v) 8. BD ( 2) C 3 - C 4 1.66514 -0.23791 107(v),118(v),35(v),65(v) 9. BD ( 1) C 3 - H 9 1.98306 -0.51227 106(v),115(v),32(v),52(v) 110(g),112(g) 10. BD ( 1) C 4 - C 5 1.98098 -0.68189 112(g),117(g),114(v),120(v) 43(v),73(v),116(g),119(g) 42(v),72(v) 11. BD ( 1) C 4 - H 10 1.98306 -0.51227 110(v),117(v),42(v),62(v) 112(g),115(g) 12. BD ( 1) C 5 - C 6 1.98098 -0.68189 108(g),115(g),109(v),116(v) 23(v),53(v),119(g),120(g) 22(v),52(v) 13. BD ( 2) C 5 - C 6 1.66514 -0.23791 107(v),113(v),25(v),55(v) 14. BD ( 1) C 5 - H 11 1.98306 -0.51227 108(v),112(v),52(v),72(v) 115(g),117(g) 15. BD ( 1) C 6 - H 12 1.98306 -0.51227 106(v),115(v),22(v),62(v) 108(g),117(g) 16. CR ( 1) C 1 1.99911 -10.04069 33(v),73(v),110(v),117(v) 111(v),120(v) 17. CR ( 1) C 2 1.99911 -10.04069 23(v),43(v),108(v),112(v) 109(v),114(v) 18. CR ( 1) C 3 1.99911 -10.04069 33(v),53(v),106(v),115(v) 111(v),116(v) 19. CR ( 1) C 4 1.99911 -10.04069 43(v),63(v),110(v),117(v) 114(v),119(v) 20. CR ( 1) C 5 1.99911 -10.04069 53(v),73(v),108(v),112(v) 116(v),120(v) 21. CR ( 1) C 6 1.99911 -10.04069 23(v),63(v),106(v),115(v) 109(v),119(v) 22. RY*( 1) C 1 0.00482 1.27841 23. RY*( 2) C 1 0.00273 0.71501 24. RY*( 3) C 1 0.00061 1.93045 25. RY*( 4) C 1 0.00040 0.76545 26. RY*( 5) C 1 0.00023 1.11017 27. RY*( 6) C 1 0.00010 2.42525 28. RY*( 7) C 1 0.00005 3.50314 29. RY*( 8) C 1 0.00001 2.57090 30. RY*( 9) C 1 0.00000 1.79025 31. RY*( 10) C 1 0.00001 2.85268 32. RY*( 1) C 2 0.00482 1.27841 33. RY*( 2) C 2 0.00273 0.71501 34. RY*( 3) C 2 0.00061 1.93045 35. RY*( 4) C 2 0.00040 0.76545 36. RY*( 5) C 2 0.00023 1.11017 37. RY*( 6) C 2 0.00010 2.42525 38. RY*( 7) C 2 0.00005 3.50314 39. RY*( 8) C 2 0.00001 2.43674 40. RY*( 9) C 2 0.00000 1.79025 41. RY*( 10) C 2 0.00000 2.98685 42. RY*( 1) C 3 0.00482 1.27841 43. RY*( 2) C 3 0.00273 0.71501 44. RY*( 3) C 3 0.00061 1.93045 45. RY*( 4) C 3 0.00040 0.76545 46. RY*( 5) C 3 0.00023 1.11017 47. RY*( 6) C 3 0.00010 2.42525 48. RY*( 7) C 3 0.00005 3.50314 49. RY*( 8) C 3 0.00001 2.43674 50. RY*( 9) C 3 0.00000 1.79025 51. RY*( 10) C 3 0.00000 2.98685 52. RY*( 1) C 4 0.00482 1.27841 53. RY*( 2) C 4 0.00273 0.71501 54. RY*( 3) C 4 0.00061 1.93045 55. RY*( 4) C 4 0.00040 0.76545 56. RY*( 5) C 4 0.00023 1.11017 57. RY*( 6) C 4 0.00010 2.42525 58. RY*( 7) C 4 0.00005 3.50314 59. RY*( 8) C 4 0.00001 2.57090 60. RY*( 9) C 4 0.00000 1.79025 61. RY*( 10) C 4 0.00001 2.85268 62. RY*( 1) C 5 0.00482 1.27841 63. RY*( 2) C 5 0.00273 0.71501 64. RY*( 3) C 5 0.00061 1.93045 65. RY*( 4) C 5 0.00040 0.76545 66. RY*( 5) C 5 0.00023 1.11017 67. RY*( 6) C 5 0.00010 2.42525 68. RY*( 7) C 5 0.00005 3.50314 69. RY*( 8) C 5 0.00001 2.43657 70. RY*( 9) C 5 0.00000 1.79025 71. RY*( 10) C 5 0.00000 2.98702 72. RY*( 1) C 6 0.00482 1.27841 73. RY*( 2) C 6 0.00273 0.71501 74. RY*( 3) C 6 0.00061 1.93045 75. RY*( 4) C 6 0.00040 0.76545 76. RY*( 5) C 6 0.00023 1.11017 77. RY*( 6) C 6 0.00010 2.42525 78. RY*( 7) C 6 0.00005 3.50314 79. RY*( 8) C 6 0.00001 2.43657 80. RY*( 9) C 6 0.00000 1.79025 81. RY*( 10) C 6 0.00000 2.98702 82. RY*( 1) H 7 0.00083 0.57381 83. RY*( 2) H 7 0.00012 2.23637 84. RY*( 3) H 7 0.00006 2.54042 85. RY*( 4) H 7 0.00001 3.02163 86. RY*( 1) H 8 0.00083 0.57381 87. RY*( 2) H 8 0.00012 2.23637 88. RY*( 3) H 8 0.00006 2.54042 89. RY*( 4) H 8 0.00001 3.02163 90. RY*( 1) H 9 0.00083 0.57381 91. RY*( 2) H 9 0.00012 2.23637 92. RY*( 3) H 9 0.00006 2.54042 93. RY*( 4) H 9 0.00001 3.02163 94. RY*( 1) H 10 0.00083 0.57381 95. RY*( 2) H 10 0.00012 2.23637 96. RY*( 3) H 10 0.00006 2.54042 97. RY*( 4) H 10 0.00001 3.02163 98. RY*( 1) H 11 0.00083 0.57381 99. RY*( 2) H 11 0.00012 2.23637 100. RY*( 3) H 11 0.00006 2.54042 101. RY*( 4) H 11 0.00001 3.02163 102. RY*( 1) H 12 0.00083 0.57381 103. RY*( 2) H 12 0.00012 2.23637 104. RY*( 3) H 12 0.00006 2.54042 105. RY*( 4) H 12 0.00001 3.02163 106. BD*( 1) C 1 - C 2 0.01575 0.58796 107. BD*( 2) C 1 - C 2 0.33259 0.04285 113(v),118(v),25(g),35(g) 108. BD*( 1) C 1 - C 6 0.01575 0.58796 109. BD*( 1) C 1 - H 7 0.01225 0.48611 110. BD*( 1) C 2 - C 3 0.01575 0.58796 111. BD*( 1) C 2 - H 8 0.01225 0.48611 112. BD*( 1) C 3 - C 4 0.01575 0.58796 113. BD*( 2) C 3 - C 4 0.33259 0.04285 107(v),118(v),45(g),55(g) 114. BD*( 1) C 3 - H 9 0.01225 0.48611 115. BD*( 1) C 4 - C 5 0.01575 0.58796 116. BD*( 1) C 4 - H 10 0.01225 0.48611 117. BD*( 1) C 5 - C 6 0.01575 0.58796 118. BD*( 2) C 5 - C 6 0.33259 0.04285 107(v),113(v),65(g),75(g) 119. BD*( 1) C 5 - H 11 0.01225 0.48611 120. BD*( 1) C 6 - H 12 0.01225 0.48611 ------------------------------- Total Lewis 40.77430 ( 97.0817%) Valence non-Lewis 1.16576 ( 2.7756%) Rydberg non-Lewis 0.05993 ( 0.1427%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-263|SP|RB3LYP|6-31G(d,p)|C6H6|KVM12|05-Mar- 2015|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=g rid=ultrafine scf=conver=9||Benzene NBO||0,1|C,0,-0.00000011,1.3963370 8,0.|C,0,1.20926333,0.69816863,0.|C,0,1.20926343,-0.69816845,0.|C,0,0. 00000011,-1.39633708,0.|C,0,-1.20926333,-0.69816863,0.|C,0,-1.20926343 ,0.69816845,0.|H,0,-0.00000019,2.48268231,0.|H,0,2.15006585,1.24134132 ,0.|H,0,2.15006604,-1.24134099,0.|H,0,0.00000019,-2.48268231,0.|H,0,-2 .15006585,-1.24134132,0.|H,0,-2.15006604,1.24134099,0.||Version=EM64W- G09RevD.01|State=1-A1G|HF=-232.258202|RMSD=3.468e-010|Dipole=0.,0.,0.| Quadrupole=1.7501739,1.7501739,-3.5003478,0.,0.,0.|PG=D06H [3C2'(H1C1. C1H1)]||@ SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 05 15:38:06 2015.