Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6568. 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 16-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hhc16\All Things Lab\Gaussian 2\HHC_benzene_opt.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ----------- Benzene opt ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.2081 0.6975 0. C 0. 1.39499 0. C -1.2081 0.6975 0. C -1.2081 -0.6975 0. C 0. -1.39499 0. C 1.2081 -0.6975 0. H 2.16039 1.2473 0. H 0. 2.4946 0. H -2.16039 1.2473 0. H -2.16039 -1.2473 0. H 0. -2.4946 0. H 2.16039 -1.2473 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.395 estimate D2E/DX2 ! ! R2 R(1,6) 1.395 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.395 estimate D2E/DX2 ! ! R5 R(2,8) 1.0996 estimate D2E/DX2 ! ! R6 R(3,4) 1.395 estimate D2E/DX2 ! ! R7 R(3,9) 1.0996 estimate D2E/DX2 ! ! R8 R(4,5) 1.395 estimate D2E/DX2 ! ! R9 R(4,10) 1.0996 estimate D2E/DX2 ! ! R10 R(5,6) 1.395 estimate D2E/DX2 ! ! R11 R(5,11) 1.0996 estimate D2E/DX2 ! ! R12 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,11) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 180.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 180.0 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 180.0 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 180.0 estimate D2E/DX2 ! ! D15 D(9,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(9,3,4,10) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,11) 180.0 estimate D2E/DX2 ! ! D19 D(10,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,12) 180.0 estimate D2E/DX2 ! ! D23 D(11,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(11,5,6,12) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.208097 0.697495 0.000000 2 6 0 0.000000 1.394990 0.000000 3 6 0 -1.208097 0.697495 0.000000 4 6 0 -1.208097 -0.697495 0.000000 5 6 0 0.000000 -1.394990 0.000000 6 6 0 1.208097 -0.697495 0.000000 7 1 0 2.160388 1.247301 0.000000 8 1 0 0.000000 2.494601 0.000000 9 1 0 -2.160388 1.247301 0.000000 10 1 0 -2.160388 -1.247301 0.000000 11 1 0 0.000000 -2.494601 0.000000 12 1 0 2.160388 -1.247301 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394990 0.000000 3 C 2.416194 1.394990 0.000000 4 C 2.789981 2.416194 1.394990 0.000000 5 C 2.416194 2.789981 2.416194 1.394990 0.000000 6 C 1.394990 2.416194 2.789981 2.416194 1.394990 7 H 1.099611 2.165430 3.413060 3.889592 3.413060 8 H 2.165430 1.099611 2.165430 3.413060 3.889592 9 H 3.413060 2.165430 1.099611 2.165430 3.413060 10 H 3.889592 3.413060 2.165430 1.099611 2.165430 11 H 3.413060 3.889592 3.413060 2.165430 1.099611 12 H 2.165430 3.413060 3.889592 3.413060 2.165430 6 7 8 9 10 6 C 0.000000 7 H 2.165430 0.000000 8 H 3.413060 2.494601 0.000000 9 H 3.889592 4.320776 2.494601 0.000000 10 H 3.413060 4.989202 4.320776 2.494601 0.000000 11 H 2.165430 4.320776 4.989202 4.320776 2.494601 12 H 1.099611 2.494601 4.320776 4.989202 4.320776 11 12 11 H 0.000000 12 H 2.494601 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 1.394990 0.000000 2 6 0 1.208097 0.697495 0.000000 3 6 0 1.208097 -0.697495 0.000000 4 6 0 0.000000 -1.394990 0.000000 5 6 0 -1.208097 -0.697495 0.000000 6 6 0 -1.208097 0.697495 0.000000 7 1 0 0.000000 2.494601 0.000000 8 1 0 2.160388 1.247301 0.000000 9 1 0 2.160388 -1.247301 0.000000 10 1 0 0.000000 -2.494601 0.000000 11 1 0 -2.160388 -1.247301 0.000000 12 1 0 -2.160388 1.247301 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6866507 5.6866507 2.8433253 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 203.0353261886 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=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. 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) (A1G) (B2G) (E1U) (E1U) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (B1U) (A2U) (A2G) (A1G) (E2G) (E2G) (E1G) (E1G) (A1G) (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) (A1G) (B2U) (A1G) (E1U) (E1U) (B1U) (E2G) (E2G) (E2U) (E2U) (B2G) (E1U) (E1U) (E1G) (E1G) (E2G) (E2G) (A2U) (E1G) (E1G) (B2U) (E1U) (E1U) (E2G) (E2G) (B1U) (E2U) (E2U) (A2G) (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=29961454. 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) = -232.257546168 A.U. after 11 cycles NFock= 11 Conv=0.40D-09 -V/T= 2.0105 ********************************************************************** 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) (E1G) (E1G) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (B2G) (E2G) (E2G) (B1U) (E1U) (E1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E1G) (E1G) (E2G) (E2G) (E2U) (E2U) (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) (E2U) (E2U) (A2G) (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 -- -10.18955 -10.18928 -10.18928 -10.18872 -10.18872 Alpha occ. eigenvalues -- -10.18845 -0.84761 -0.73971 -0.73971 -0.59595 Alpha occ. eigenvalues -- -0.59595 -0.51588 -0.45423 -0.43943 -0.41518 Alpha occ. eigenvalues -- -0.41518 -0.36090 -0.33862 -0.33862 -0.24750 Alpha occ. eigenvalues -- -0.24750 Alpha virt. eigenvalues -- 0.00266 0.00266 0.08636 0.14126 0.14126 Alpha virt. eigenvalues -- 0.16238 0.17957 0.17957 0.18681 0.29989 Alpha virt. eigenvalues -- 0.29989 0.31908 0.31908 0.46637 0.52628 Alpha virt. eigenvalues -- 0.54782 0.55099 0.56222 0.59294 0.60077 Alpha virt. eigenvalues -- 0.60077 0.60084 0.60084 0.62384 0.62384 Alpha virt. eigenvalues -- 0.66653 0.66653 0.74180 0.81178 0.81178 Alpha virt. eigenvalues -- 0.82134 0.83694 0.83694 0.91676 0.93745 Alpha virt. eigenvalues -- 0.93745 0.95812 1.08054 1.08054 1.12992 Alpha virt. eigenvalues -- 1.12992 1.20098 1.26111 1.30051 1.40786 Alpha virt. eigenvalues -- 1.40786 1.42585 1.42585 1.42914 1.42914 Alpha virt. eigenvalues -- 1.74102 1.76078 1.80542 1.87583 1.90679 Alpha virt. eigenvalues -- 1.90679 1.97195 1.97195 1.97924 1.97924 Alpha virt. eigenvalues -- 2.02762 2.07664 2.07664 2.29609 2.29609 Alpha virt. eigenvalues -- 2.34429 2.34429 2.35491 2.39944 2.40328 Alpha virt. eigenvalues -- 2.40328 2.44637 2.44637 2.48731 2.48731 Alpha virt. eigenvalues -- 2.50802 2.58538 2.58538 2.60300 2.65987 Alpha virt. eigenvalues -- 2.75521 2.80103 2.80103 3.03123 3.03123 Alpha virt. eigenvalues -- 3.18490 3.20485 3.21867 3.21867 3.37166 Alpha virt. eigenvalues -- 3.48298 3.48298 3.93339 4.13215 4.16289 Alpha virt. eigenvalues -- 4.16289 4.43754 4.43754 4.82384 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (E1U)--O (E1U)--O (E2G)--O (E2G)--O Eigenvalues -- -10.18955 -10.18928 -10.18928 -10.18872 -10.18872 1 1 C 1S 0.40514 0.57309 0.00000 0.00000 0.57331 2 2S 0.01972 0.02837 0.00000 0.00000 0.02882 3 2PX 0.00000 0.00000 -0.00030 -0.00023 0.00000 4 2PY 0.00013 -0.00001 0.00000 0.00000 -0.00020 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00252 -0.00577 0.00000 0.00000 -0.01157 7 3PX 0.00000 0.00000 0.00151 0.00148 0.00000 8 3PY -0.00034 0.00046 0.00000 0.00000 0.00264 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00402 -0.00553 0.00000 0.00000 -0.00501 11 4YY -0.00391 -0.00544 0.00000 0.00000 -0.00510 12 4ZZ -0.00405 -0.00556 0.00000 0.00000 -0.00542 13 4XY 0.00000 0.00000 0.00004 0.00013 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 0.40514 0.28654 0.49631 0.49650 -0.28665 17 2S 0.01972 0.01418 0.02457 0.02496 -0.01441 18 2PX 0.00011 0.00013 -0.00009 -0.00009 0.00019 19 2PY 0.00007 -0.00023 0.00013 -0.00019 -0.00013 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00252 -0.00288 -0.00500 -0.01002 0.00578 22 3PX -0.00029 -0.00045 0.00072 0.00161 -0.00179 23 3PY -0.00017 0.00125 -0.00045 0.00179 0.00045 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00393 -0.00276 -0.00471 -0.00445 0.00245 26 4YY -0.00399 -0.00273 -0.00479 -0.00431 0.00260 27 4ZZ -0.00405 -0.00278 -0.00481 -0.00470 0.00271 28 4XY 0.00006 0.00004 0.00003 -0.00001 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 0.40514 -0.28654 0.49631 -0.49650 -0.28665 32 2S 0.01972 -0.01418 0.02457 -0.02496 -0.01441 33 2PX 0.00011 -0.00013 -0.00009 0.00009 0.00019 34 2PY -0.00007 -0.00023 -0.00013 -0.00019 0.00013 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00252 0.00288 -0.00500 0.01002 0.00578 37 3PX -0.00029 0.00045 0.00072 -0.00161 -0.00179 38 3PY 0.00017 0.00125 0.00045 0.00179 -0.00045 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00393 0.00276 -0.00471 0.00445 0.00245 41 4YY -0.00399 0.00273 -0.00479 0.00431 0.00260 42 4ZZ -0.00405 0.00278 -0.00481 0.00470 0.00271 43 4XY -0.00006 0.00004 -0.00003 -0.00001 -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 0.40514 -0.57309 0.00000 0.00000 0.57331 47 2S 0.01972 -0.02837 0.00000 0.00000 0.02882 48 2PX 0.00000 0.00000 -0.00030 0.00023 0.00000 49 2PY -0.00013 -0.00001 0.00000 0.00000 0.00020 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00252 0.00577 0.00000 0.00000 -0.01157 52 3PX 0.00000 0.00000 0.00151 -0.00148 0.00000 53 3PY 0.00034 0.00046 0.00000 0.00000 -0.00264 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00402 0.00553 0.00000 0.00000 -0.00501 56 4YY -0.00391 0.00544 0.00000 0.00000 -0.00510 57 4ZZ -0.00405 0.00556 0.00000 0.00000 -0.00542 58 4XY 0.00000 0.00000 -0.00004 0.00013 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 0.40514 -0.28654 -0.49631 0.49650 -0.28665 62 2S 0.01972 -0.01418 -0.02457 0.02496 -0.01441 63 2PX -0.00011 0.00013 -0.00009 0.00009 -0.00019 64 2PY -0.00007 -0.00023 0.00013 0.00019 0.00013 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00252 0.00288 0.00500 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0.00000 0.00000 0.00000 0.00011 0.00000 116 12 H 1S 0.03754 0.03103 0.01034 0.00000 0.00185 117 2S 0.02650 0.02970 0.00990 0.00000 0.00264 118 3PX 0.00109 -0.00002 0.00026 0.00000 0.00004 119 3PY 0.00036 0.00026 0.00011 0.00000 -0.00004 120 3PZ 0.00000 0.00000 0.00000 0.00109 0.00000 86 87 88 89 90 86 4YY 0.00115 87 4ZZ 0.00010 0.00092 88 4XY 0.00000 0.00000 0.00131 89 4XZ 0.00000 0.00000 0.00000 0.00040 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00060 91 7 H 1S 0.00008 0.00000 0.00005 0.00000 0.00000 92 2S 0.00093 0.00007 0.00011 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 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0.00012 94 3PY 0.00000 0.00000 0.00000 0.00053 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 96 8 H 1S -0.00001 -0.00088 0.00000 0.00000 0.00000 97 2S -0.00088 -0.00446 -0.00004 -0.00001 0.00000 98 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00001 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 -0.00017 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 -0.00001 -0.00088 0.00000 0.00000 0.00000 117 2S -0.00088 -0.00446 -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 0.21976 97 2S 0.12078 0.17166 98 3PX 0.00000 0.00000 0.00043 99 3PY 0.00000 0.00000 0.00000 0.00022 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 101 9 H 1S -0.00001 -0.00088 0.00000 0.00000 0.00000 102 2S -0.00088 -0.00446 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 -0.00017 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 0.00001 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 -0.00017 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 0.21976 102 2S 0.12078 0.17166 103 3PX 0.00000 0.00000 0.00043 104 3PY 0.00000 0.00000 0.00000 0.00022 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 106 10 H 1S -0.00001 -0.00088 0.00000 0.00000 0.00000 107 2S -0.00088 -0.00446 -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 -0.00017 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 0.00001 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 0.21976 107 2S 0.12078 0.17166 108 3PX 0.00000 0.00000 0.00012 109 3PY 0.00000 0.00000 0.00000 0.00053 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 111 11 H 1S -0.00001 -0.00088 0.00000 0.00000 0.00000 112 2S -0.00088 -0.00446 -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 -0.00017 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 0.21976 112 2S 0.12078 0.17166 113 3PX 0.00000 0.00000 0.00043 114 3PY 0.00000 0.00000 0.00000 0.00022 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 116 12 H 1S -0.00001 -0.00088 0.00000 0.00000 0.00000 117 2S -0.00088 -0.00446 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 0.21976 117 2S 0.12078 0.17166 118 3PX 0.00000 0.00000 0.00043 119 3PY 0.00000 0.00000 0.00000 0.00022 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71307 3 2PX 0.76186 4 2PY 0.74037 5 2PZ 0.56362 6 3S 0.50935 7 3PX 0.16278 8 3PY 0.22033 9 3PZ 0.42548 10 4XX 0.00050 11 4YY 0.00084 12 4ZZ -0.02439 13 4XY 0.01099 14 4XZ 0.00613 15 4YZ 0.00214 16 2 C 1S 1.99192 17 2S 0.71307 18 2PX 0.74574 19 2PY 0.75649 20 2PZ 0.56362 21 3S 0.50935 22 3PX 0.20594 23 3PY 0.17717 24 3PZ 0.42548 25 4XX -0.00016 26 4YY -0.00033 27 4ZZ -0.02439 28 4XY 0.01282 29 4XZ 0.00314 30 4YZ 0.00514 31 3 C 1S 1.99192 32 2S 0.71307 33 2PX 0.74574 34 2PY 0.75649 35 2PZ 0.56362 36 3S 0.50935 37 3PX 0.20594 38 3PY 0.17717 39 3PZ 0.42548 40 4XX -0.00016 41 4YY -0.00033 42 4ZZ -0.02439 43 4XY 0.01282 44 4XZ 0.00314 45 4YZ 0.00514 46 4 C 1S 1.99192 47 2S 0.71307 48 2PX 0.76186 49 2PY 0.74037 50 2PZ 0.56362 51 3S 0.50935 52 3PX 0.16278 53 3PY 0.22033 54 3PZ 0.42548 55 4XX 0.00050 56 4YY 0.00084 57 4ZZ -0.02439 58 4XY 0.01099 59 4XZ 0.00613 60 4YZ 0.00214 61 5 C 1S 1.99192 62 2S 0.71307 63 2PX 0.74574 64 2PY 0.75649 65 2PZ 0.56362 66 3S 0.50935 67 3PX 0.20594 68 3PY 0.17717 69 3PZ 0.42548 70 4XX -0.00016 71 4YY -0.00033 72 4ZZ -0.02439 73 4XY 0.01282 74 4XZ 0.00314 75 4YZ 0.00514 76 6 C 1S 1.99192 77 2S 0.71307 78 2PX 0.74574 79 2PY 0.75649 80 2PZ 0.56362 81 3S 0.50935 82 3PX 0.20594 83 3PY 0.17717 84 3PZ 0.42548 85 4XX -0.00016 86 4YY -0.00033 87 4ZZ -0.02439 88 4XY 0.01282 89 4XZ 0.00314 90 4YZ 0.00514 91 7 H 1S 0.53348 92 2S 0.36897 93 3PX 0.00184 94 3PY 0.00809 95 3PZ 0.00262 96 8 H 1S 0.53348 97 2S 0.36897 98 3PX 0.00653 99 3PY 0.00341 100 3PZ 0.00262 101 9 H 1S 0.53348 102 2S 0.36897 103 3PX 0.00653 104 3PY 0.00341 105 3PZ 0.00262 106 10 H 1S 0.53348 107 2S 0.36897 108 3PX 0.00184 109 3PY 0.00809 110 3PZ 0.00262 111 11 H 1S 0.53348 112 2S 0.36897 113 3PX 0.00653 114 3PY 0.00341 115 3PZ 0.00262 116 12 H 1S 0.53348 117 2S 0.36897 118 3PX 0.00653 119 3PY 0.00341 120 3PZ 0.00262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.804143 0.550058 -0.036549 -0.040338 -0.036549 0.550058 2 C 0.550058 4.804143 0.550058 -0.036549 -0.040338 -0.036549 3 C -0.036549 0.550058 4.804143 0.550058 -0.036549 -0.040338 4 C -0.040338 -0.036549 0.550058 4.804143 0.550058 -0.036549 5 C -0.036549 -0.040338 -0.036549 0.550058 4.804143 0.550058 6 C 0.550058 -0.036549 -0.040338 -0.036549 0.550058 4.804143 7 H 0.366792 -0.041298 0.004698 0.000583 0.004698 -0.041298 8 H -0.041298 0.366792 -0.041298 0.004698 0.000583 0.004698 9 H 0.004698 -0.041298 0.366792 -0.041298 0.004698 0.000583 10 H 0.000583 0.004698 -0.041298 0.366792 -0.041298 0.004698 11 H 0.004698 0.000583 0.004698 -0.041298 0.366792 -0.041298 12 H -0.041298 0.004698 0.000583 0.004698 -0.041298 0.366792 7 8 9 10 11 12 1 C 0.366792 -0.041298 0.004698 0.000583 0.004698 -0.041298 2 C -0.041298 0.366792 -0.041298 0.004698 0.000583 0.004698 3 C 0.004698 -0.041298 0.366792 -0.041298 0.004698 0.000583 4 C 0.000583 0.004698 -0.041298 0.366792 -0.041298 0.004698 5 C 0.004698 0.000583 0.004698 -0.041298 0.366792 -0.041298 6 C -0.041298 0.004698 0.000583 0.004698 -0.041298 0.366792 7 H 0.633835 -0.006331 -0.000180 0.000015 -0.000180 -0.006331 8 H -0.006331 0.633835 -0.006331 -0.000180 0.000015 -0.000180 9 H -0.000180 -0.006331 0.633835 -0.006331 -0.000180 0.000015 10 H 0.000015 -0.000180 -0.006331 0.633835 -0.006331 -0.000180 11 H -0.000180 0.000015 -0.000180 -0.006331 0.633835 -0.006331 12 H -0.006331 -0.000180 0.000015 -0.000180 -0.006331 0.633835 Mulliken charges: 1 1 C -0.084998 2 C -0.084998 3 C -0.084998 4 C -0.084998 5 C -0.084998 6 C -0.084998 7 H 0.084998 8 H 0.084998 9 H 0.084998 10 H 0.084998 11 H 0.084998 12 H 0.084998 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): = 459.0976 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= -31.5324 YY= -31.5324 ZZ= -38.6013 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3563 YY= 2.3563 ZZ= -4.7126 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= -271.8088 YYYY= -271.8088 ZZZZ= -39.9810 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.6029 XXZZ= -60.7705 YYZZ= -60.7705 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.030353261886D+02 E-N=-9.433645607054D+02 KE= 2.298541106914D+02 Symmetry AG KE= 7.404405637391D+01 Symmetry B1G KE= 3.746037710035D+01 Symmetry B2G KE= 2.237741764162D+00 Symmetry B3G KE= 2.237741764162D+00 Symmetry AU KE=-1.157601253164D-16 Symmetry B1U KE= 1.866355478671D+00 Symmetry B2U KE= 7.173931623421D+01 Symmetry B3U KE= 4.026852197593D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -10.189547 15.870547 2 (E1U)--O -10.189279 15.875745 3 (E1U)--O -10.189279 15.875745 4 (E2G)--O -10.188721 15.885695 5 (E2G)--O -10.188721 15.885695 6 (B1U)--O -10.188453 15.893845 7 (A1G)--O -0.847606 1.491356 8 (E1U)--O -0.739706 1.609330 9 (E1U)--O -0.739706 1.609330 10 (E2G)--O -0.595949 1.466120 11 (E2G)--O -0.595949 1.466120 12 (A1G)--O -0.515884 0.929937 13 (B1U)--O -0.454233 1.290311 14 (B2U)--O -0.439431 1.448759 15 (E1U)--O -0.415182 1.200427 16 (E1U)--O -0.415182 1.200427 17 (A2U)--O -0.360898 0.933178 18 (E2G)--O -0.338616 1.378374 19 (E2G)--O -0.338616 1.378374 20 (E1G)--O -0.247503 1.118871 21 (E1G)--O -0.247503 1.118871 22 (E2U)--V 0.002664 1.353737 23 (E2U)--V 0.002664 1.353737 24 (A1G)--V 0.086363 0.915464 25 (E1U)--V 0.141261 0.968380 26 (E1U)--V 0.141261 0.968380 27 (B2G)--V 0.162385 1.641678 28 (E2G)--V 0.179575 1.220313 29 (E2G)--V 0.179575 1.220313 30 (B1U)--V 0.186806 1.149828 31 (E2G)--V 0.299890 1.477411 32 (E2G)--V 0.299890 1.477411 33 (E1U)--V 0.319081 1.521802 34 (E1U)--V 0.319081 1.521802 35 (B2U)--V 0.466375 1.455978 36 (A2U)--V 0.526275 1.992341 37 (B1U)--V 0.547819 2.879362 38 (A1G)--V 0.550992 1.677178 39 (A2G)--V 0.562219 1.930820 40 (A1G)--V 0.592936 1.514000 41 (E1G)--V 0.600767 2.038078 42 (E1G)--V 0.600767 2.038078 43 (E2G)--V 0.600839 2.489384 44 (E2G)--V 0.600839 2.489384 45 (E1U)--V 0.623838 1.988263 46 (E1U)--V 0.623838 1.988263 47 (E2U)--V 0.666531 2.202133 48 (E2U)--V 0.666531 2.202133 49 (B2G)--V 0.741800 2.250085 50 (E2G)--V 0.811779 2.589550 51 (E2G)--V 0.811779 2.589550 52 (B1U)--V 0.821344 2.943623 53 (E1U)--V 0.836938 2.369313 54 (E1U)--V 0.836938 2.369313 55 (A1G)--V 0.916760 2.482403 56 (E1U)--V 0.937448 2.433797 57 (E1U)--V 0.937448 2.433797 58 (A2G)--V 0.958117 2.949528 59 (E2G)--V 1.080538 2.077931 60 (E2G)--V 1.080538 2.077931 61 (E1U)--V 1.129923 2.256515 62 (E1U)--V 1.129923 2.256515 63 (B1U)--V 1.200982 2.347412 64 (B1G)--V 1.261111 2.397010 65 (A2U)--V 1.300511 2.362722 66 (E1G)--V 1.407863 2.492347 67 (E1G)--V 1.407863 2.492347 68 (E2G)--V 1.425850 2.470265 69 (E2G)--V 1.425850 2.470265 70 (E2U)--V 1.429139 2.557703 71 (E2U)--V 1.429139 2.557703 72 (A1G)--V 1.741018 2.883671 73 (B2U)--V 1.760785 3.074218 74 (A1G)--V 1.805417 3.074108 75 (B1U)--V 1.875825 2.975704 76 (E1U)--V 1.906795 3.283322 77 (E1U)--V 1.906795 3.283322 78 (E2G)--V 1.971950 3.312103 79 (E2G)--V 1.971950 3.312103 80 (E2U)--V 1.979239 3.019299 81 (E2U)--V 1.979239 3.019299 82 (B2G)--V 2.027620 2.964195 83 (E1U)--V 2.076637 3.349397 84 (E1U)--V 2.076637 3.349397 85 (E1G)--V 2.296091 3.507566 86 (E1G)--V 2.296091 3.507566 87 (E2G)--V 2.344285 3.464573 88 (E2G)--V 2.344285 3.464573 89 (A2U)--V 2.354911 3.235236 90 (B2U)--V 2.399435 3.254680 91 (E1G)--V 2.403275 3.335176 92 (E1G)--V 2.403275 3.335176 93 (E1U)--V 2.446365 3.802481 94 (E1U)--V 2.446365 3.802481 95 (E2G)--V 2.487309 4.075498 96 (E2G)--V 2.487309 4.075498 97 (B1U)--V 2.508019 3.821006 98 (E2U)--V 2.585377 3.579048 99 (E2U)--V 2.585377 3.579048 100 (A2G)--V 2.603002 3.746940 101 (A1U)--V 2.659873 3.928911 102 (B2G)--V 2.755206 3.811027 103 (E2G)--V 2.801031 4.246627 104 (E2G)--V 2.801031 4.246627 105 (E1U)--V 3.031226 4.426560 106 (E1U)--V 3.031226 4.426560 107 (B1U)--V 3.184899 5.010278 108 (A1G)--V 3.204846 4.790655 109 (E1U)--V 3.218673 4.812302 110 (E1U)--V 3.218673 4.812302 111 (A2G)--V 3.371657 4.934231 112 (E2G)--V 3.482977 5.330586 113 (E2G)--V 3.482977 5.330586 114 (B1U)--V 3.933390 5.848599 115 (A1G)--V 4.132152 10.108953 116 (E1U)--V 4.162890 10.144202 117 (E1U)--V 4.162890 10.144202 118 (E2G)--V 4.437535 9.915393 119 (E2G)--V 4.437535 9.915393 120 (B1U)--V 4.823835 10.101060 Total kinetic energy from orbitals= 2.298541106914D+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 opt Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99908 -10.04179 2 C 1 S Val( 2S) 0.96451 -0.16774 3 C 1 S Ryd( 3S) 0.00061 1.20506 4 C 1 S Ryd( 4S) 0.00003 4.05083 5 C 1 px Val( 2p) 1.06490 -0.03020 6 C 1 px Ryd( 3p) 0.00449 0.69580 7 C 1 py Val( 2p) 1.19960 -0.05297 8 C 1 py Ryd( 3p) 0.00533 1.12276 9 C 1 pz Val( 2p) 0.99848 -0.09709 10 C 1 pz Ryd( 3p) 0.00057 0.62579 11 C 1 dxy Ryd( 3d) 0.00062 2.45242 12 C 1 dxz Ryd( 3d) 0.00052 1.95305 13 C 1 dyz Ryd( 3d) 0.00032 1.90173 14 C 1 dx2y2 Ryd( 3d) 0.00075 2.57192 15 C 1 dz2 Ryd( 3d) 0.00037 2.35310 16 C 2 S Cor( 1S) 1.99908 -10.04179 17 C 2 S Val( 2S) 0.96451 -0.16774 18 C 2 S Ryd( 3S) 0.00061 1.20506 19 C 2 S Ryd( 4S) 0.00003 4.05083 20 C 2 px Val( 2p) 1.16592 -0.04728 21 C 2 px Ryd( 3p) 0.00512 1.01602 22 C 2 py Val( 2p) 1.09858 -0.03589 23 C 2 py Ryd( 3p) 0.00470 0.80254 24 C 2 pz Val( 2p) 0.99848 -0.09709 25 C 2 pz Ryd( 3p) 0.00057 0.62579 26 C 2 dxy Ryd( 3d) 0.00072 2.54204 27 C 2 dxz Ryd( 3d) 0.00037 1.91456 28 C 2 dyz Ryd( 3d) 0.00047 1.94022 29 C 2 dx2y2 Ryd( 3d) 0.00066 2.48230 30 C 2 dz2 Ryd( 3d) 0.00037 2.35310 31 C 3 S Cor( 1S) 1.99908 -10.04179 32 C 3 S Val( 2S) 0.96451 -0.16774 33 C 3 S Ryd( 3S) 0.00061 1.20506 34 C 3 S Ryd( 4S) 0.00003 4.05083 35 C 3 px Val( 2p) 1.16592 -0.04728 36 C 3 px Ryd( 3p) 0.00512 1.01602 37 C 3 py Val( 2p) 1.09858 -0.03589 38 C 3 py Ryd( 3p) 0.00470 0.80254 39 C 3 pz Val( 2p) 0.99848 -0.09709 40 C 3 pz Ryd( 3p) 0.00057 0.62579 41 C 3 dxy Ryd( 3d) 0.00072 2.54204 42 C 3 dxz Ryd( 3d) 0.00037 1.91456 43 C 3 dyz Ryd( 3d) 0.00047 1.94022 44 C 3 dx2y2 Ryd( 3d) 0.00066 2.48230 45 C 3 dz2 Ryd( 3d) 0.00037 2.35310 46 C 4 S Cor( 1S) 1.99908 -10.04179 47 C 4 S Val( 2S) 0.96451 -0.16774 48 C 4 S Ryd( 3S) 0.00061 1.20506 49 C 4 S Ryd( 4S) 0.00003 4.05083 50 C 4 px Val( 2p) 1.06490 -0.03020 51 C 4 px Ryd( 3p) 0.00449 0.69580 52 C 4 py Val( 2p) 1.19960 -0.05297 53 C 4 py Ryd( 3p) 0.00533 1.12276 54 C 4 pz Val( 2p) 0.99848 -0.09709 55 C 4 pz Ryd( 3p) 0.00057 0.62579 56 C 4 dxy Ryd( 3d) 0.00062 2.45242 57 C 4 dxz Ryd( 3d) 0.00052 1.95305 58 C 4 dyz Ryd( 3d) 0.00032 1.90173 59 C 4 dx2y2 Ryd( 3d) 0.00075 2.57192 60 C 4 dz2 Ryd( 3d) 0.00037 2.35310 61 C 5 S Cor( 1S) 1.99908 -10.04179 62 C 5 S Val( 2S) 0.96451 -0.16774 63 C 5 S Ryd( 3S) 0.00061 1.20506 64 C 5 S Ryd( 4S) 0.00003 4.05083 65 C 5 px Val( 2p) 1.16592 -0.04728 66 C 5 px Ryd( 3p) 0.00512 1.01602 67 C 5 py Val( 2p) 1.09858 -0.03589 68 C 5 py Ryd( 3p) 0.00470 0.80254 69 C 5 pz Val( 2p) 0.99848 -0.09709 70 C 5 pz Ryd( 3p) 0.00057 0.62579 71 C 5 dxy Ryd( 3d) 0.00072 2.54204 72 C 5 dxz Ryd( 3d) 0.00037 1.91456 73 C 5 dyz Ryd( 3d) 0.00047 1.94022 74 C 5 dx2y2 Ryd( 3d) 0.00066 2.48230 75 C 5 dz2 Ryd( 3d) 0.00037 2.35310 76 C 6 S Cor( 1S) 1.99908 -10.04179 77 C 6 S Val( 2S) 0.96451 -0.16774 78 C 6 S Ryd( 3S) 0.00061 1.20506 79 C 6 S Ryd( 4S) 0.00003 4.05083 80 C 6 px Val( 2p) 1.16592 -0.04728 81 C 6 px Ryd( 3p) 0.00512 1.01602 82 C 6 py Val( 2p) 1.09858 -0.03589 83 C 6 py Ryd( 3p) 0.00470 0.80254 84 C 6 pz Val( 2p) 0.99848 -0.09709 85 C 6 pz Ryd( 3p) 0.00057 0.62579 86 C 6 dxy Ryd( 3d) 0.00072 2.54204 87 C 6 dxz Ryd( 3d) 0.00037 1.91456 88 C 6 dyz Ryd( 3d) 0.00047 1.94022 89 C 6 dx2y2 Ryd( 3d) 0.00066 2.48230 90 C 6 dz2 Ryd( 3d) 0.00037 2.35310 91 H 7 S Val( 1S) 0.75841 0.08767 92 H 7 S Ryd( 2S) 0.00082 0.57906 93 H 7 px Ryd( 2p) 0.00006 2.53349 94 H 7 py Ryd( 2p) 0.00042 3.00295 95 H 7 pz Ryd( 2p) 0.00012 2.22914 96 H 8 S Val( 1S) 0.75841 0.08767 97 H 8 S Ryd( 2S) 0.00082 0.57906 98 H 8 px Ryd( 2p) 0.00033 2.88559 99 H 8 py Ryd( 2p) 0.00015 2.65086 100 H 8 pz Ryd( 2p) 0.00012 2.22914 101 H 9 S Val( 1S) 0.75841 0.08767 102 H 9 S Ryd( 2S) 0.00082 0.57906 103 H 9 px Ryd( 2p) 0.00033 2.88559 104 H 9 py Ryd( 2p) 0.00015 2.65086 105 H 9 pz Ryd( 2p) 0.00012 2.22914 106 H 10 S Val( 1S) 0.75841 0.08767 107 H 10 S Ryd( 2S) 0.00082 0.57906 108 H 10 px Ryd( 2p) 0.00006 2.53349 109 H 10 py Ryd( 2p) 0.00042 3.00295 110 H 10 pz Ryd( 2p) 0.00012 2.22914 111 H 11 S Val( 1S) 0.75841 0.08767 112 H 11 S Ryd( 2S) 0.00082 0.57906 113 H 11 px Ryd( 2p) 0.00033 2.88559 114 H 11 py Ryd( 2p) 0.00015 2.65086 115 H 11 pz Ryd( 2p) 0.00012 2.22914 116 H 12 S Val( 1S) 0.75841 0.08767 117 H 12 S Ryd( 2S) 0.00082 0.57906 118 H 12 px Ryd( 2p) 0.00033 2.88559 119 H 12 py Ryd( 2p) 0.00015 2.65086 120 H 12 pz Ryd( 2p) 0.00012 2.22914 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.24017 1.99908 4.22749 0.01360 6.24017 C 2 -0.24017 1.99908 4.22749 0.01360 6.24017 C 3 -0.24017 1.99908 4.22749 0.01360 6.24017 C 4 -0.24017 1.99908 4.22749 0.01360 6.24017 C 5 -0.24017 1.99908 4.22749 0.01360 6.24017 C 6 -0.24017 1.99908 4.22749 0.01360 6.24017 H 7 0.24017 0.00000 0.75841 0.00142 0.75983 H 8 0.24017 0.00000 0.75841 0.00142 0.75983 H 9 0.24017 0.00000 0.75841 0.00142 0.75983 H 10 0.24017 0.00000 0.75841 0.00142 0.75983 H 11 0.24017 0.00000 0.75841 0.00142 0.75983 H 12 0.24017 0.00000 0.75841 0.00142 0.75983 ======================================================================= * Total * 0.00000 11.99446 29.91542 0.09012 42.00000 Natural Population -------------------------------------------------------- Core 11.99446 ( 99.9539% of 12) Valence 29.91542 ( 99.7181% of 30) Natural Minimal Basis 41.90988 ( 99.7854% of 42) Natural Rydberg Basis 0.09012 ( 0.2146% 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 38.77293 3.22707 6 12 0 3 3 3 0.44 2(2) 1.90 38.77293 3.22707 6 12 0 3 3 3 0.44 3(1) 1.80 38.77293 3.22707 6 12 0 3 3 3 0.44 4(2) 1.80 38.77293 3.22707 6 12 0 3 3 3 0.44 5(1) 1.70 38.77293 3.22707 6 12 0 3 3 3 0.44 6(2) 1.70 38.77293 3.22707 6 12 0 3 3 3 0.44 7(1) 1.60 40.77147 1.22853 6 15 0 0 0 3 0.44 8(2) 1.60 40.10529 1.89471 6 14 0 1 1 3 0.44 9(3) 1.60 40.77147 1.22853 6 15 0 0 0 3 0.44 10(1) 1.50 40.77147 1.22853 6 15 0 0 0 3 0.44 11(2) 1.50 40.10529 1.89471 6 14 0 1 1 3 0.44 12(3) 1.50 40.77147 1.22853 6 15 0 0 0 3 0.44 13(1) 1.60 40.77147 1.22853 6 15 0 0 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99448 ( 99.954% of 12) Valence Lewis 28.77699 ( 95.923% of 30) ================== ============================ Total Lewis 40.77147 ( 97.075% of 42) ----------------------------------------------------- Valence non-Lewis 1.16810 ( 2.781% of 42) Rydberg non-Lewis 0.06043 ( 0.144% of 42) ================== ============================ Total non-Lewis 1.22853 ( 2.925% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98072) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0001 0.5948 -0.0084 0.0006 0.7063 0.0308 -0.3816 0.0193 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0069 -0.0110 ( 50.00%) 0.7071* C 2 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0001 0.5948 -0.0084 0.0006 -0.6836 0.0013 0.4208 0.0364 0.0000 0.0000 -0.0136 0.0000 0.0000 0.0097 -0.0110 2. (1.98072) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0001 0.5948 -0.0084 0.0006 -0.7063 -0.0308 -0.3816 0.0193 0.0000 0.0000 0.0152 0.0000 0.0000 0.0069 -0.0110 ( 50.00%) 0.7071* C 6 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0001 0.5948 -0.0084 0.0006 0.6836 -0.0013 0.4208 0.0364 0.0000 0.0000 0.0136 0.0000 0.0000 0.0097 -0.0110 3. (1.66515) 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0122 0.0000 -0.0096 -0.0174 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 -0.0122 0.0000 0.0199 -0.0004 0.0000 0.0000 4. (1.98287) BD ( 1) C 1 - H 7 ( 62.13%) 0.7882* C 1 s( 29.21%)p 2.42( 70.75%)d 0.00( 0.04%) -0.0003 0.5403 0.0136 -0.0009 0.0000 0.0000 0.8410 -0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0165 -0.0104 ( 37.87%) 0.6154* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0000 -0.0228 0.0000 5. (1.98072) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) 0.0001 -0.5948 0.0084 -0.0006 -0.0226 -0.0322 0.8025 0.0170 0.0000 0.0000 -0.0016 0.0000 0.0000 0.0167 0.0110 ( 50.00%) 0.7071* C 3 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) 0.0001 -0.5948 0.0084 -0.0006 -0.0226 -0.0322 -0.8025 -0.0170 0.0000 0.0000 0.0016 0.0000 0.0000 0.0167 0.0110 6. (1.66515) 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 -0.0122 0.0000 -0.0103 -0.0171 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0122 0.0000 -0.0103 0.0171 0.0000 0.0000 7. (1.98287) BD ( 1) C 2 - H 8 ( 62.13%) 0.7882* C 2 s( 29.21%)p 2.42( 70.75%)d 0.00( 0.04%) -0.0003 0.5403 0.0136 -0.0009 0.7283 -0.0146 0.4205 -0.0085 0.0000 0.0000 0.0143 0.0000 0.0000 0.0082 -0.0104 ( 37.87%) 0.6154* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 -0.0198 -0.0114 0.0000 8. (1.98072) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0001 0.5948 -0.0084 0.0006 -0.6836 0.0013 -0.4208 -0.0364 0.0000 0.0000 0.0136 0.0000 0.0000 0.0097 -0.0110 ( 50.00%) 0.7071* C 4 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0001 0.5948 -0.0084 0.0006 0.7063 0.0308 0.3816 -0.0193 0.0000 0.0000 0.0152 0.0000 0.0000 0.0069 -0.0110 9. (1.98287) BD ( 1) C 3 - H 9 ( 62.13%) 0.7882* C 3 s( 29.21%)p 2.42( 70.75%)d 0.00( 0.04%) -0.0003 0.5403 0.0136 -0.0009 0.7283 -0.0146 -0.4205 0.0085 0.0000 0.0000 -0.0143 0.0000 0.0000 0.0082 -0.0104 ( 37.87%) 0.6154* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 -0.0198 0.0114 0.0000 10. (1.98072) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0001 0.5948 -0.0084 0.0006 -0.7063 -0.0308 0.3816 -0.0193 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0069 -0.0110 ( 50.00%) 0.7071* C 5 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0001 0.5948 -0.0084 0.0006 0.6836 -0.0013 -0.4208 -0.0364 0.0000 0.0000 -0.0136 0.0000 0.0000 0.0097 -0.0110 11. (1.66515) 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 0.0000 0.0000 0.9997 -0.0122 0.0000 -0.0096 0.0174 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 -0.0122 0.0000 0.0199 0.0004 0.0000 0.0000 12. (1.98287) BD ( 1) C 4 - H 10 ( 62.13%) 0.7882* C 4 s( 29.21%)p 2.42( 70.75%)d 0.00( 0.04%) 0.0003 -0.5403 -0.0136 0.0009 0.0000 0.0000 0.8410 -0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0165 0.0104 ( 37.87%) 0.6154* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 0.0000 -0.0228 0.0000 13. (1.98072) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0001 0.5948 -0.0084 0.0006 -0.0226 -0.0322 0.8025 0.0170 0.0000 0.0000 0.0016 0.0000 0.0000 -0.0167 -0.0110 ( 50.00%) 0.7071* C 6 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0001 0.5948 -0.0084 0.0006 -0.0226 -0.0322 -0.8025 -0.0170 0.0000 0.0000 -0.0016 0.0000 0.0000 -0.0167 -0.0110 14. (1.98287) BD ( 1) C 5 - H 11 ( 62.13%) 0.7882* C 5 s( 29.21%)p 2.42( 70.75%)d 0.00( 0.04%) 0.0003 -0.5403 -0.0136 0.0009 0.7283 -0.0146 0.4205 -0.0085 0.0000 0.0000 -0.0143 0.0000 0.0000 -0.0082 0.0104 ( 37.87%) 0.6154* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 -0.0198 -0.0114 0.0000 15. (1.98287) BD ( 1) C 6 - H 12 ( 62.13%) 0.7882* C 6 s( 29.21%)p 2.42( 70.75%)d 0.00( 0.04%) 0.0003 -0.5403 -0.0136 0.0009 0.7283 -0.0146 -0.4205 0.0085 0.0000 0.0000 0.0143 0.0000 0.0000 -0.0082 0.0104 ( 37.87%) 0.6154* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 -0.0198 0.0114 0.0000 16. (1.99908) 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. (1.99908) 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. (1.99908) 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. (1.99908) 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. (1.99908) 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. (1.99908) 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. (0.00487) RY*( 1) C 1 s( 0.47%)p99.99( 92.46%)d15.17( 7.08%) 0.0000 -0.0124 0.0659 0.0129 0.0000 0.0000 0.0318 0.9610 0.0000 0.0000 0.0000 0.0000 0.0000 0.2640 0.0324 23. (0.00278) RY*( 2) C 1 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 0.0000 0.0000 0.0000 0.0000 -0.0407 0.9917 0.0000 0.0000 0.0000 0.0000 0.1221 0.0000 0.0000 0.0000 0.0000 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.49%)d65.97( 98.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 -0.1219 0.0000 0.9916 0.0433 0.0000 0.0000 25. (0.00040) RY*( 4) C 1 s( 0.00%)p 1.00( 87.20%)d 0.15( 12.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0068 0.9338 0.0000 0.1293 -0.3336 0.0000 0.0000 26. (0.00023) RY*( 5) C 1 s( 96.59%)p 0.00( 0.08%)d 0.03( 3.32%) 0.0000 0.0034 0.9779 0.0984 0.0000 0.0000 -0.0213 -0.0199 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1784 0.0374 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.54%)d64.10( 98.46%) 0.0000 0.0000 0.0000 0.0000 0.0267 -0.1210 0.0000 0.0000 0.0000 0.0000 0.9923 0.0000 0.0000 0.0000 0.0000 28. (0.00005) RY*( 7) C 1 s( 55.49%)p 0.01( 0.29%)d 0.80( 44.22%) 29. (0.00001) RY*( 8) C 1 s( 15.64%)p 0.42( 6.53%)d 4.98( 77.83%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.35%)d 7.81( 88.65%) 31. (0.00001) RY*(10) C 1 s( 31.83%)p 0.02( 0.69%)d 2.12( 67.48%) 32. (0.00487) RY*( 1) C 2 s( 0.47%)p99.99( 92.46%)d15.17( 7.08%) 0.0000 -0.0124 0.0659 0.0129 0.0275 0.8323 0.0159 0.4805 0.0000 0.0000 -0.2287 0.0000 0.0000 -0.1320 0.0324 33. (0.00278) RY*( 2) C 2 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 0.0000 0.0000 0.0000 0.0000 0.0203 -0.4958 -0.0352 0.8588 0.0000 0.0000 0.0610 0.0000 0.0000 -0.1057 0.0000 34. (0.00061) RY*( 3) C 2 s( 0.00%)p 1.00( 1.49%)d65.97( 98.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 -0.1219 0.0000 -0.4583 0.8804 0.0000 0.0000 35. (0.00040) RY*( 4) C 2 s( 0.00%)p 1.00( 87.20%)d 0.15( 12.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0068 0.9338 0.0000 -0.3536 -0.0548 0.0000 0.0000 36. (0.00023) RY*( 5) C 2 s( 96.59%)p 0.00( 0.08%)d 0.03( 3.32%) 0.0000 0.0034 0.9779 0.0984 -0.0185 -0.0172 -0.0107 -0.0099 0.0000 0.0000 0.1545 0.0000 0.0000 0.0892 0.0374 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 1.54%)d64.10( 98.46%) 0.0000 0.0000 0.0000 0.0000 0.0133 -0.0605 -0.0231 0.1048 0.0000 0.0000 -0.4961 0.0000 0.0000 0.8593 0.0000 38. (0.00005) RY*( 7) C 2 s( 55.49%)p 0.01( 0.29%)d 0.80( 44.22%) 39. (0.00001) RY*( 8) C 2 s( 6.95%)p 1.03( 7.18%)d12.36( 85.87%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.35%)d 7.81( 88.65%) 41. (0.00000) RY*(10) C 2 s( 40.53%)p 0.00( 0.03%)d 1.47( 59.44%) 42. (0.00487) RY*( 1) C 3 s( 0.47%)p99.99( 92.46%)d15.17( 7.08%) 0.0000 -0.0124 0.0659 0.0129 0.0275 0.8323 -0.0159 -0.4805 0.0000 0.0000 0.2287 0.0000 0.0000 -0.1320 0.0324 43. (0.00278) RY*( 2) C 3 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 0.0000 0.0000 0.0000 0.0000 -0.0203 0.4958 -0.0352 0.8588 0.0000 0.0000 0.0610 0.0000 0.0000 0.1057 0.0000 44. (0.00061) RY*( 3) C 3 s( 0.00%)p 1.00( 1.49%)d65.97( 98.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 0.1219 0.0000 0.4583 0.8804 0.0000 0.0000 45. (0.00040) RY*( 4) C 3 s( 0.00%)p 1.00( 87.20%)d 0.15( 12.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0068 0.9338 0.0000 -0.3536 0.0548 0.0000 0.0000 46. (0.00023) RY*( 5) C 3 s( 96.59%)p 0.00( 0.08%)d 0.03( 3.32%) 0.0000 0.0034 0.9779 0.0984 -0.0185 -0.0172 0.0107 0.0099 0.0000 0.0000 -0.1545 0.0000 0.0000 0.0892 0.0374 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.54%)d64.10( 98.46%) 0.0000 0.0000 0.0000 0.0000 0.0133 -0.0605 0.0231 -0.1048 0.0000 0.0000 0.4961 0.0000 0.0000 0.8593 0.0000 48. (0.00005) RY*( 7) C 3 s( 55.49%)p 0.01( 0.29%)d 0.80( 44.22%) 49. (0.00001) RY*( 8) C 3 s( 6.95%)p 1.03( 7.18%)d12.36( 85.87%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.35%)d 7.81( 88.65%) 51. (0.00000) RY*(10) C 3 s( 40.53%)p 0.00( 0.03%)d 1.47( 59.44%) 52. (0.00487) RY*( 1) C 4 s( 0.47%)p99.99( 92.46%)d15.17( 7.08%) 0.0000 -0.0124 0.0659 0.0129 0.0000 0.0000 -0.0318 -0.9610 0.0000 0.0000 0.0000 0.0000 0.0000 0.2640 0.0324 53. (0.00278) RY*( 2) C 4 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 0.0000 0.0000 0.0000 0.0000 -0.0407 0.9917 0.0000 0.0000 0.0000 0.0000 -0.1221 0.0000 0.0000 0.0000 0.0000 54. (0.00061) RY*( 3) C 4 s( 0.00%)p 1.00( 1.49%)d65.97( 98.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 -0.1219 0.0000 0.9916 -0.0433 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 0.0000 0.0000 0.0000 0.0068 0.9338 0.0000 0.1293 0.3336 0.0000 0.0000 56. (0.00023) RY*( 5) C 4 s( 96.59%)p 0.00( 0.08%)d 0.03( 3.32%) 0.0000 0.0034 0.9779 0.0984 0.0000 0.0000 0.0213 0.0199 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1784 0.0374 57. (0.00010) RY*( 6) C 4 s( 0.00%)p 1.00( 1.54%)d64.10( 98.46%) 0.0000 0.0000 0.0000 0.0000 -0.0267 0.1210 0.0000 0.0000 0.0000 0.0000 0.9923 0.0000 0.0000 0.0000 0.0000 58. (0.00005) RY*( 7) C 4 s( 55.49%)p 0.01( 0.29%)d 0.80( 44.22%) 59. (0.00001) RY*( 8) C 4 s( 15.64%)p 0.42( 6.53%)d 4.98( 77.83%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 11.35%)d 7.81( 88.65%) 61. (0.00001) RY*(10) C 4 s( 31.83%)p 0.02( 0.69%)d 2.12( 67.48%) 62. (0.00487) RY*( 1) C 5 s( 0.47%)p99.99( 92.46%)d15.17( 7.08%) 0.0000 -0.0124 0.0659 0.0129 -0.0275 -0.8323 -0.0159 -0.4805 0.0000 0.0000 -0.2287 0.0000 0.0000 -0.1320 0.0324 63. (0.00278) RY*( 2) C 5 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 0.0000 0.0000 0.0000 0.0000 0.0203 -0.4958 -0.0352 0.8588 0.0000 0.0000 -0.0610 0.0000 0.0000 0.1057 0.0000 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.49%)d65.97( 98.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 -0.1219 0.0000 -0.5333 0.8370 0.0000 0.0000 65. (0.00040) RY*( 4) C 5 s( 0.00%)p 1.00( 87.20%)d 0.15( 12.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0068 0.9338 0.0000 0.2243 0.2788 0.0000 0.0000 66. (0.00023) RY*( 5) C 5 s( 96.59%)p 0.00( 0.08%)d 0.03( 3.32%) 0.0000 0.0034 0.9779 0.0984 0.0185 0.0172 0.0107 0.0099 0.0000 0.0000 0.1545 0.0000 0.0000 0.0892 0.0374 67. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.54%)d64.10( 98.46%) 0.0000 0.0000 0.0000 0.0000 -0.0133 0.0605 0.0231 -0.1048 0.0000 0.0000 -0.4961 0.0000 0.0000 0.8593 0.0000 68. (0.00005) RY*( 7) C 5 s( 55.49%)p 0.01( 0.29%)d 0.80( 44.22%) 69. (0.00001) RY*( 8) C 5 s( 6.95%)p 1.03( 7.18%)d12.35( 85.86%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.35%)d 7.81( 88.65%) 71. (0.00000) RY*(10) C 5 s( 40.52%)p 0.00( 0.03%)d 1.47( 59.45%) 72. (0.00487) RY*( 1) C 6 s( 0.47%)p99.99( 92.46%)d15.17( 7.08%) 0.0000 -0.0124 0.0659 0.0129 -0.0275 -0.8323 0.0159 0.4805 0.0000 0.0000 0.2287 0.0000 0.0000 -0.1320 0.0324 73. (0.00278) RY*( 2) C 6 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 0.0000 0.0000 0.0000 0.0000 -0.0203 0.4958 -0.0352 0.8588 0.0000 0.0000 -0.0610 0.0000 0.0000 -0.1057 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.49%)d65.97( 98.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 0.1219 0.0000 0.5333 0.8370 0.0000 0.0000 75. (0.00040) RY*( 4) C 6 s( 0.00%)p 1.00( 87.20%)d 0.15( 12.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0068 0.9338 0.0000 0.2243 -0.2788 0.0000 0.0000 76. (0.00023) RY*( 5) C 6 s( 96.59%)p 0.00( 0.08%)d 0.03( 3.32%) 0.0000 0.0034 0.9779 0.0984 0.0185 0.0172 -0.0107 -0.0099 0.0000 0.0000 -0.1545 0.0000 0.0000 0.0892 0.0374 77. (0.00010) RY*( 6) C 6 s( 0.00%)p 1.00( 1.54%)d64.10( 98.46%) 0.0000 0.0000 0.0000 0.0000 -0.0133 0.0605 -0.0231 0.1048 0.0000 0.0000 0.4961 0.0000 0.0000 0.8593 0.0000 78. (0.00005) RY*( 7) C 6 s( 55.49%)p 0.01( 0.29%)d 0.80( 44.22%) 79. (0.00001) RY*( 8) C 6 s( 6.95%)p 1.03( 7.18%)d12.35( 85.86%) 80. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.35%)d 7.81( 88.65%) 81. (0.00000) RY*(10) C 6 s( 40.52%)p 0.00( 0.03%)d 1.47( 59.45%) 82. (0.00082) RY*( 1) H 7 s( 99.99%)p 0.00( 0.01%) -0.0017 1.0000 0.0000 -0.0086 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. (0.00082) RY*( 1) H 8 s( 99.99%)p 0.00( 0.01%) -0.0017 1.0000 -0.0075 -0.0043 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. (0.00082) RY*( 1) H 9 s( 99.99%)p 0.00( 0.01%) -0.0017 1.0000 -0.0075 0.0043 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. (0.00082) RY*( 1) H 10 s( 99.99%)p 0.00( 0.01%) -0.0017 1.0000 0.0000 0.0086 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. (0.00082) RY*( 1) H 11 s( 99.99%)p 0.00( 0.01%) -0.0017 1.0000 0.0075 0.0043 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. (0.00082) RY*( 1) H 12 s( 99.99%)p 0.00( 0.01%) -0.0017 1.0000 0.0075 -0.0043 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. (0.01577) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0001 0.5948 -0.0084 0.0006 0.7063 0.0308 -0.3816 0.0193 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0069 -0.0110 ( 50.00%) -0.7071* C 2 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0001 0.5948 -0.0084 0.0006 -0.6836 0.0013 0.4208 0.0364 0.0000 0.0000 -0.0136 0.0000 0.0000 0.0097 -0.0110 107. (0.01577) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0001 0.5948 -0.0084 0.0006 -0.7063 -0.0308 -0.3816 0.0193 0.0000 0.0000 0.0152 0.0000 0.0000 0.0069 -0.0110 ( 50.00%) -0.7071* C 6 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0001 0.5948 -0.0084 0.0006 0.6836 -0.0013 0.4208 0.0364 0.0000 0.0000 0.0136 0.0000 0.0000 0.0097 -0.0110 108. (0.33259) 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0122 0.0000 -0.0096 -0.0174 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 -0.0122 0.0000 0.0199 -0.0004 0.0000 0.0000 109. (0.01261) BD*( 1) C 1 - H 7 ( 37.87%) 0.6154* C 1 s( 29.21%)p 2.42( 70.75%)d 0.00( 0.04%) 0.0003 -0.5403 -0.0136 0.0009 0.0000 0.0000 -0.8410 0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0165 0.0104 ( 62.13%) -0.7882* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 0.0000 0.0228 0.0000 110. (0.01577) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) 0.0001 -0.5948 0.0084 -0.0006 -0.0226 -0.0322 0.8025 0.0170 0.0000 0.0000 -0.0016 0.0000 0.0000 0.0167 0.0110 ( 50.00%) -0.7071* C 3 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) 0.0001 -0.5948 0.0084 -0.0006 -0.0226 -0.0322 -0.8025 -0.0170 0.0000 0.0000 0.0016 0.0000 0.0000 0.0167 0.0110 111. (0.33259) 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 -0.0122 0.0000 -0.0103 -0.0171 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0122 0.0000 -0.0103 0.0171 0.0000 0.0000 112. (0.01261) BD*( 1) C 2 - H 8 ( 37.87%) 0.6154* C 2 s( 29.21%)p 2.42( 70.75%)d 0.00( 0.04%) 0.0003 -0.5403 -0.0136 0.0009 -0.7283 0.0146 -0.4205 0.0085 0.0000 0.0000 -0.0143 0.0000 0.0000 -0.0082 0.0104 ( 62.13%) -0.7882* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 0.0198 0.0114 0.0000 113. (0.01577) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0001 0.5948 -0.0084 0.0006 -0.6836 0.0013 -0.4208 -0.0364 0.0000 0.0000 0.0136 0.0000 0.0000 0.0097 -0.0110 ( 50.00%) -0.7071* C 4 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0001 0.5948 -0.0084 0.0006 0.7063 0.0308 0.3816 -0.0193 0.0000 0.0000 0.0152 0.0000 0.0000 0.0069 -0.0110 114. (0.01261) BD*( 1) C 3 - H 9 ( 37.87%) 0.6154* C 3 s( 29.21%)p 2.42( 70.75%)d 0.00( 0.04%) 0.0003 -0.5403 -0.0136 0.0009 -0.7283 0.0146 0.4205 -0.0085 0.0000 0.0000 0.0143 0.0000 0.0000 -0.0082 0.0104 ( 62.13%) -0.7882* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 0.0198 -0.0114 0.0000 115. (0.01577) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0001 0.5948 -0.0084 0.0006 -0.7063 -0.0308 0.3816 -0.0193 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0069 -0.0110 ( 50.00%) -0.7071* C 5 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0001 0.5948 -0.0084 0.0006 0.6836 -0.0013 -0.4208 -0.0364 0.0000 0.0000 -0.0136 0.0000 0.0000 0.0097 -0.0110 116. (0.33259) 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 0.0000 0.0000 0.9997 -0.0122 0.0000 -0.0096 0.0174 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 -0.0122 0.0000 0.0199 0.0004 0.0000 0.0000 117. (0.01261) BD*( 1) C 4 - H 10 ( 37.87%) 0.6154* C 4 s( 29.21%)p 2.42( 70.75%)d 0.00( 0.04%) -0.0003 0.5403 0.0136 -0.0009 0.0000 0.0000 -0.8410 0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0165 -0.0104 ( 62.13%) -0.7882* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0000 0.0228 0.0000 118. (0.01577) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) 0.0001 -0.5948 0.0084 -0.0006 0.0226 0.0322 -0.8025 -0.0170 0.0000 0.0000 -0.0016 0.0000 0.0000 0.0167 0.0110 ( 50.00%) -0.7071* C 6 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) 0.0001 -0.5948 0.0084 -0.0006 0.0226 0.0322 0.8025 0.0170 0.0000 0.0000 0.0016 0.0000 0.0000 0.0167 0.0110 119. (0.01261) BD*( 1) C 5 - H 11 ( 37.87%) 0.6154* C 5 s( 29.21%)p 2.42( 70.75%)d 0.00( 0.04%) -0.0003 0.5403 0.0136 -0.0009 -0.7283 0.0146 -0.4205 0.0085 0.0000 0.0000 0.0143 0.0000 0.0000 0.0082 -0.0104 ( 62.13%) -0.7882* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0198 0.0114 0.0000 120. (0.01261) BD*( 1) C 6 - H 12 ( 37.87%) 0.6154* C 6 s( 29.21%)p 2.42( 70.75%)d 0.00( 0.04%) -0.0003 0.5403 0.0136 -0.0009 -0.7283 0.0146 0.4205 -0.0085 0.0000 0.0000 -0.0143 0.0000 0.0000 0.0082 -0.0104 ( 62.13%) -0.7882* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0198 -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 90.0 333.8 3.8 90.0 146.2 3.8 2. BD ( 1) C 1 - C 6 90.0 210.0 90.0 206.2 3.8 90.0 33.8 3.8 3. BD ( 2) C 1 - C 6 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 270.0 90.0 273.8 3.8 90.0 86.2 3.8 6. BD ( 2) C 2 - C 3 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 210.0 90.0 213.8 3.8 90.0 26.2 3.8 10. BD ( 1) C 4 - C 5 90.0 150.0 90.0 153.8 3.8 90.0 326.2 3.8 11. BD ( 2) C 4 - C 5 90.0 150.0 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 90.0 90.0 93.8 3.8 90.0 266.2 3.8 108. BD*( 2) C 1 - C 6 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 150.0 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 0.73 1.96 0.034 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 1.42 1.40 0.040 1. BD ( 1) C 1 - C 2 / 72. RY*( 1) C 6 0.73 1.96 0.034 1. BD ( 1) C 1 - C 2 / 73. RY*( 2) C 6 1.42 1.40 0.040 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 1 - C 6 2.54 1.27 0.051 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 7 1.06 1.15 0.031 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 2.54 1.27 0.051 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 8 1.06 1.15 0.031 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 9 2.36 1.15 0.047 1. BD ( 1) C 1 - C 2 /120. BD*( 1) C 6 - H 12 2.36 1.15 0.047 2. BD ( 1) C 1 - C 6 / 32. RY*( 1) C 2 0.73 1.96 0.034 2. BD ( 1) C 1 - C 6 / 33. RY*( 2) C 2 1.42 1.40 0.040 2. BD ( 1) C 1 - C 6 / 62. RY*( 1) C 5 0.73 1.96 0.034 2. BD ( 1) C 1 - C 6 / 63. RY*( 2) C 5 1.42 1.40 0.040 2. BD ( 1) C 1 - C 6 /106. BD*( 1) C 1 - C 2 2.54 1.27 0.051 2. BD ( 1) C 1 - C 6 /109. BD*( 1) C 1 - H 7 1.06 1.15 0.031 2. BD ( 1) C 1 - C 6 /112. BD*( 1) C 2 - H 8 2.36 1.15 0.047 2. BD ( 1) C 1 - C 6 /118. BD*( 1) C 5 - C 6 2.54 1.27 0.051 2. BD ( 1) C 1 - C 6 /119. BD*( 1) C 5 - H 11 2.36 1.15 0.047 2. BD ( 1) C 1 - C 6 /120. BD*( 1) C 6 - H 12 1.06 1.15 0.031 3. BD ( 2) C 1 - C 6 / 35. RY*( 4) C 2 1.47 1.00 0.038 3. BD ( 2) C 1 - C 6 / 65. RY*( 4) C 5 1.47 1.00 0.038 3. BD ( 2) C 1 - C 6 /111. BD*( 2) C 2 - C 3 20.47 0.28 0.068 3. BD ( 2) C 1 - C 6 /116. BD*( 2) C 4 - C 5 20.47 0.28 0.068 4. BD ( 1) C 1 - H 7 / 32. RY*( 1) C 2 1.12 1.78 0.040 4. BD ( 1) C 1 - H 7 / 72. RY*( 1) C 6 1.12 1.78 0.040 4. BD ( 1) C 1 - H 7 /106. BD*( 1) C 1 - C 2 0.74 1.10 0.025 4. BD ( 1) C 1 - H 7 /107. BD*( 1) C 1 - C 6 0.74 1.10 0.025 4. BD ( 1) C 1 - H 7 /110. BD*( 1) C 2 - C 3 3.59 1.10 0.056 4. BD ( 1) C 1 - H 7 /118. BD*( 1) C 5 - C 6 3.59 1.10 0.056 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 0.73 1.96 0.034 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 1.42 1.40 0.040 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 0.73 1.96 0.034 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 1.42 1.40 0.040 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 2.54 1.27 0.051 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 7 2.36 1.15 0.047 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 8 1.06 1.15 0.031 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 2.54 1.27 0.051 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 9 1.06 1.15 0.031 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 4 - H 10 2.36 1.15 0.047 6. BD ( 2) C 2 - C 3 / 25. RY*( 4) C 1 1.47 1.00 0.038 6. BD ( 2) C 2 - C 3 / 55. RY*( 4) C 4 1.47 1.00 0.038 6. BD ( 2) C 2 - C 3 /108. BD*( 2) C 1 - C 6 20.47 0.28 0.068 6. BD ( 2) C 2 - C 3 /116. BD*( 2) C 4 - C 5 20.47 0.28 0.068 7. BD ( 1) C 2 - H 8 / 22. RY*( 1) C 1 1.12 1.78 0.040 7. BD ( 1) C 2 - H 8 / 42. RY*( 1) C 3 1.12 1.78 0.040 7. BD ( 1) C 2 - H 8 /106. BD*( 1) C 1 - C 2 0.74 1.10 0.025 7. BD ( 1) C 2 - H 8 /107. BD*( 1) C 1 - C 6 3.59 1.10 0.056 7. BD ( 1) C 2 - H 8 /110. BD*( 1) C 2 - C 3 0.74 1.10 0.025 7. BD ( 1) C 2 - H 8 /113. BD*( 1) C 3 - C 4 3.59 1.10 0.056 8. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.73 1.96 0.034 8. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.42 1.40 0.040 8. BD ( 1) C 3 - C 4 / 62. RY*( 1) C 5 0.73 1.96 0.034 8. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 5 1.42 1.40 0.040 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - C 3 2.54 1.27 0.051 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 8 2.36 1.15 0.047 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 9 1.06 1.15 0.031 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 2.54 1.27 0.051 8. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - H 10 1.06 1.15 0.031 8. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 11 2.36 1.15 0.047 9. BD ( 1) C 3 - H 9 / 32. RY*( 1) C 2 1.12 1.78 0.040 9. BD ( 1) C 3 - H 9 / 52. RY*( 1) C 4 1.12 1.78 0.040 9. BD ( 1) C 3 - H 9 /106. BD*( 1) C 1 - C 2 3.59 1.10 0.056 9. BD ( 1) C 3 - H 9 /110. BD*( 1) C 2 - C 3 0.74 1.10 0.025 9. BD ( 1) C 3 - H 9 /113. BD*( 1) C 3 - C 4 0.74 1.10 0.025 9. BD ( 1) C 3 - H 9 /115. BD*( 1) C 4 - C 5 3.59 1.10 0.056 10. BD ( 1) C 4 - C 5 / 42. RY*( 1) C 3 0.73 1.96 0.034 10. BD ( 1) C 4 - C 5 / 43. RY*( 2) C 3 1.42 1.40 0.040 10. BD ( 1) C 4 - C 5 / 72. RY*( 1) C 6 0.73 1.96 0.034 10. BD ( 1) C 4 - C 5 / 73. RY*( 2) C 6 1.42 1.40 0.040 10. BD ( 1) C 4 - C 5 /113. BD*( 1) C 3 - C 4 2.54 1.27 0.051 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 9 2.36 1.15 0.047 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 10 1.06 1.15 0.031 10. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - C 6 2.54 1.27 0.051 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.06 1.15 0.031 10. BD ( 1) C 4 - C 5 /120. BD*( 1) C 6 - H 12 2.36 1.15 0.047 11. BD ( 2) C 4 - C 5 / 45. RY*( 4) C 3 1.47 1.00 0.038 11. BD ( 2) C 4 - C 5 / 75. RY*( 4) C 6 1.47 1.00 0.038 11. BD ( 2) C 4 - C 5 /108. BD*( 2) C 1 - C 6 20.47 0.28 0.068 11. BD ( 2) C 4 - C 5 /111. BD*( 2) C 2 - C 3 20.47 0.28 0.068 12. BD ( 1) C 4 - H 10 / 42. RY*( 1) C 3 1.12 1.78 0.040 12. BD ( 1) C 4 - H 10 / 62. RY*( 1) C 5 1.12 1.78 0.040 12. BD ( 1) C 4 - H 10 /110. BD*( 1) C 2 - C 3 3.59 1.10 0.056 12. BD ( 1) C 4 - H 10 /113. BD*( 1) C 3 - C 4 0.74 1.10 0.025 12. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 0.74 1.10 0.025 12. BD ( 1) C 4 - H 10 /118. BD*( 1) C 5 - C 6 3.59 1.10 0.056 13. BD ( 1) C 5 - C 6 / 22. RY*( 1) C 1 0.73 1.96 0.034 13. BD ( 1) C 5 - C 6 / 23. RY*( 2) C 1 1.42 1.40 0.040 13. BD ( 1) C 5 - C 6 / 52. RY*( 1) C 4 0.73 1.96 0.034 13. BD ( 1) C 5 - C 6 / 53. RY*( 2) C 4 1.42 1.40 0.040 13. BD ( 1) C 5 - C 6 /107. BD*( 1) C 1 - C 6 2.54 1.27 0.051 13. BD ( 1) C 5 - C 6 /109. BD*( 1) C 1 - H 7 2.36 1.15 0.047 13. BD ( 1) C 5 - C 6 /115. BD*( 1) C 4 - C 5 2.54 1.27 0.051 13. BD ( 1) C 5 - C 6 /117. BD*( 1) C 4 - H 10 2.36 1.15 0.047 13. BD ( 1) C 5 - C 6 /119. BD*( 1) C 5 - H 11 1.06 1.15 0.031 13. BD ( 1) C 5 - C 6 /120. BD*( 1) C 6 - H 12 1.06 1.15 0.031 14. BD ( 1) C 5 - H 11 / 52. RY*( 1) C 4 1.12 1.78 0.040 14. BD ( 1) C 5 - H 11 / 72. RY*( 1) C 6 1.12 1.78 0.040 14. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 6 3.59 1.10 0.056 14. BD ( 1) C 5 - H 11 /113. BD*( 1) C 3 - C 4 3.59 1.10 0.056 14. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 0.74 1.10 0.025 14. BD ( 1) C 5 - H 11 /118. BD*( 1) C 5 - C 6 0.74 1.10 0.025 15. BD ( 1) C 6 - H 12 / 22. RY*( 1) C 1 1.12 1.78 0.040 15. BD ( 1) C 6 - H 12 / 62. RY*( 1) C 5 1.12 1.78 0.040 15. BD ( 1) C 6 - H 12 /106. BD*( 1) C 1 - C 2 3.59 1.10 0.056 15. BD ( 1) C 6 - H 12 /107. BD*( 1) C 1 - C 6 0.74 1.10 0.025 15. BD ( 1) C 6 - H 12 /115. BD*( 1) C 4 - C 5 3.59 1.10 0.056 15. BD ( 1) C 6 - H 12 /118. BD*( 1) C 5 - C 6 0.74 1.10 0.025 16. CR ( 1) C 1 / 33. RY*( 2) C 2 1.66 10.75 0.119 16. CR ( 1) C 1 / 73. RY*( 2) C 6 1.66 10.75 0.119 16. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.079 16. CR ( 1) C 1 /112. BD*( 1) C 2 - H 8 0.67 10.51 0.075 16. CR ( 1) C 1 /118. BD*( 1) C 5 - C 6 0.72 10.63 0.079 16. CR ( 1) C 1 /120. BD*( 1) C 6 - H 12 0.67 10.51 0.075 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.66 10.75 0.119 17. CR ( 1) C 2 / 43. RY*( 2) C 3 1.66 10.75 0.119 17. CR ( 1) C 2 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.079 17. CR ( 1) C 2 /109. BD*( 1) C 1 - H 7 0.67 10.51 0.075 17. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.079 17. CR ( 1) C 2 /114. BD*( 1) C 3 - H 9 0.67 10.51 0.075 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.66 10.75 0.119 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.66 10.75 0.119 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.079 18. CR ( 1) C 3 /112. BD*( 1) C 2 - H 8 0.67 10.51 0.075 18. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.079 18. CR ( 1) C 3 /117. BD*( 1) C 4 - H 10 0.67 10.51 0.075 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.66 10.75 0.119 19. CR ( 1) C 4 / 63. RY*( 2) C 5 1.66 10.75 0.119 19. CR ( 1) C 4 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.079 19. CR ( 1) C 4 /114. BD*( 1) C 3 - H 9 0.67 10.51 0.075 19. CR ( 1) C 4 /118. BD*( 1) C 5 - C 6 0.72 10.63 0.079 19. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.67 10.51 0.075 20. CR ( 1) C 5 / 53. RY*( 2) C 4 1.66 10.75 0.119 20. CR ( 1) C 5 / 73. RY*( 2) C 6 1.66 10.75 0.119 20. CR ( 1) C 5 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.079 20. CR ( 1) C 5 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.079 20. CR ( 1) C 5 /117. BD*( 1) C 4 - H 10 0.67 10.51 0.075 20. CR ( 1) C 5 /120. BD*( 1) C 6 - H 12 0.67 10.51 0.075 21. CR ( 1) C 6 / 23. RY*( 2) C 1 1.66 10.75 0.119 21. CR ( 1) C 6 / 63. RY*( 2) C 5 1.66 10.75 0.119 21. CR ( 1) C 6 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.079 21. CR ( 1) C 6 /109. BD*( 1) C 1 - H 7 0.67 10.51 0.075 21. CR ( 1) C 6 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.079 21. CR ( 1) C 6 /119. BD*( 1) C 5 - H 11 0.67 10.51 0.075 108. BD*( 2) C 1 - C 6 / 25. RY*( 4) C 1 1.72 0.72 0.077 108. BD*( 2) C 1 - C 6 / 75. RY*( 4) C 6 1.72 0.72 0.077 111. BD*( 2) C 2 - C 3 / 35. RY*( 4) C 2 1.72 0.72 0.077 111. BD*( 2) C 2 - C 3 / 45. RY*( 4) C 3 1.72 0.72 0.077 116. BD*( 2) C 4 - C 5 / 55. RY*( 4) C 4 1.72 0.72 0.077 116. BD*( 2) C 4 - C 5 / 65. RY*( 4) C 5 1.72 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 1.98072 -0.68441 107(g),110(g),114(v),120(v) 43(v),73(v),109(g),112(g) 42(v),72(v) 2. BD ( 1) C 1 - C 6 1.98072 -0.68441 106(g),118(g),112(v),119(v) 33(v),63(v),109(g),120(g) 32(v),62(v) 3. BD ( 2) C 1 - C 6 1.66515 -0.23853 111(v),116(v),35(v),65(v) 4. BD ( 1) C 1 - H 7 1.98287 -0.50749 110(v),118(v),32(v),72(v) 106(g),107(g) 5. BD ( 1) C 2 - C 3 1.98072 -0.68441 106(g),113(g),109(v),117(v) 23(v),53(v),112(g),114(g) 22(v),52(v) 6. BD ( 2) C 2 - C 3 1.66515 -0.23853 108(v),116(v),25(v),55(v) 7. BD ( 1) C 2 - H 8 1.98287 -0.50749 107(v),113(v),22(v),42(v) 106(g),110(g) 8. BD ( 1) C 3 - C 4 1.98072 -0.68441 110(g),115(g),112(v),119(v) 33(v),63(v),114(g),117(g) 32(v),62(v) 9. BD ( 1) C 3 - H 9 1.98287 -0.50749 106(v),115(v),32(v),52(v) 110(g),113(g) 10. BD ( 1) C 4 - C 5 1.98072 -0.68441 113(g),118(g),114(v),120(v) 43(v),73(v),117(g),119(g) 42(v),72(v) 11. BD ( 2) C 4 - C 5 1.66515 -0.23853 108(v),111(v),45(v),75(v) 12. BD ( 1) C 4 - H 10 1.98287 -0.50749 110(v),118(v),42(v),62(v) 113(g),115(g) 13. BD ( 1) C 5 - C 6 1.98072 -0.68441 107(g),115(g),109(v),117(v) 23(v),53(v),119(g),120(g) 22(v),52(v) 14. BD ( 1) C 5 - H 11 1.98287 -0.50749 107(v),113(v),52(v),72(v) 115(g),118(g) 15. BD ( 1) C 6 - H 12 1.98287 -0.50749 106(v),115(v),22(v),62(v) 107(g),118(g) 16. CR ( 1) C 1 1.99908 -10.04218 33(v),73(v),110(v),118(v) 112(v),120(v) 17. CR ( 1) C 2 1.99908 -10.04218 23(v),43(v),107(v),113(v) 109(v),114(v) 18. CR ( 1) C 3 1.99908 -10.04218 33(v),53(v),106(v),115(v) 112(v),117(v) 19. CR ( 1) C 4 1.99908 -10.04218 43(v),63(v),110(v),118(v) 114(v),119(v) 20. CR ( 1) C 5 1.99908 -10.04218 53(v),73(v),107(v),113(v) 117(v),120(v) 21. CR ( 1) C 6 1.99908 -10.04218 23(v),63(v),106(v),115(v) 109(v),119(v) 22. RY*( 1) C 1 0.00487 1.27371 23. RY*( 2) C 1 0.00278 0.71131 24. RY*( 3) C 1 0.00061 1.93248 25. RY*( 4) C 1 0.00040 0.76449 26. RY*( 5) C 1 0.00023 1.10887 27. RY*( 6) C 1 0.00010 2.42266 28. RY*( 7) C 1 0.00005 3.51028 29. RY*( 8) C 1 0.00001 2.56814 30. RY*( 9) C 1 0.00000 1.78428 31. RY*( 10) C 1 0.00001 2.83776 32. RY*( 1) C 2 0.00487 1.27371 33. RY*( 2) C 2 0.00278 0.71131 34. RY*( 3) C 2 0.00061 1.93248 35. RY*( 4) C 2 0.00040 0.76449 36. RY*( 5) C 2 0.00023 1.10887 37. RY*( 6) C 2 0.00010 2.42266 38. RY*( 7) C 2 0.00005 3.51028 39. RY*( 8) C 2 0.00001 2.42601 40. RY*( 9) C 2 0.00000 1.78428 41. RY*( 10) C 2 0.00000 2.97989 42. RY*( 1) C 3 0.00487 1.27371 43. RY*( 2) C 3 0.00278 0.71131 44. RY*( 3) C 3 0.00061 1.93248 45. RY*( 4) C 3 0.00040 0.76449 46. RY*( 5) C 3 0.00023 1.10887 47. RY*( 6) C 3 0.00010 2.42266 48. RY*( 7) C 3 0.00005 3.51028 49. RY*( 8) C 3 0.00001 2.42601 50. RY*( 9) C 3 0.00000 1.78428 51. RY*( 10) C 3 0.00000 2.97989 52. RY*( 1) C 4 0.00487 1.27371 53. RY*( 2) C 4 0.00278 0.71131 54. RY*( 3) C 4 0.00061 1.93248 55. RY*( 4) C 4 0.00040 0.76449 56. RY*( 5) C 4 0.00023 1.10887 57. RY*( 6) C 4 0.00010 2.42266 58. RY*( 7) C 4 0.00005 3.51028 59. RY*( 8) C 4 0.00001 2.56814 60. RY*( 9) C 4 0.00000 1.78428 61. RY*( 10) C 4 0.00001 2.83776 62. RY*( 1) C 5 0.00487 1.27371 63. RY*( 2) C 5 0.00278 0.71131 64. RY*( 3) C 5 0.00061 1.93248 65. RY*( 4) C 5 0.00040 0.76449 66. RY*( 5) C 5 0.00023 1.10887 67. RY*( 6) C 5 0.00010 2.42266 68. RY*( 7) C 5 0.00005 3.51028 69. RY*( 8) C 5 0.00001 2.42616 70. RY*( 9) C 5 0.00000 1.78428 71. RY*( 10) C 5 0.00000 2.97974 72. RY*( 1) C 6 0.00487 1.27371 73. RY*( 2) C 6 0.00278 0.71131 74. RY*( 3) C 6 0.00061 1.93248 75. RY*( 4) C 6 0.00040 0.76449 76. RY*( 5) C 6 0.00023 1.10887 77. RY*( 6) C 6 0.00010 2.42266 78. RY*( 7) C 6 0.00005 3.51028 79. RY*( 8) C 6 0.00001 2.42616 80. RY*( 9) C 6 0.00000 1.78428 81. RY*( 10) C 6 0.00000 2.97974 82. RY*( 1) H 7 0.00082 0.58067 83. RY*( 2) H 7 0.00012 2.22914 84. RY*( 3) H 7 0.00006 2.53349 85. RY*( 4) H 7 0.00001 2.99554 86. RY*( 1) H 8 0.00082 0.58067 87. RY*( 2) H 8 0.00012 2.22914 88. RY*( 3) H 8 0.00006 2.53349 89. RY*( 4) H 8 0.00001 2.99554 90. RY*( 1) H 9 0.00082 0.58067 91. RY*( 2) H 9 0.00012 2.22914 92. RY*( 3) H 9 0.00006 2.53349 93. RY*( 4) H 9 0.00001 2.99554 94. RY*( 1) H 10 0.00082 0.58067 95. RY*( 2) H 10 0.00012 2.22914 96. RY*( 3) H 10 0.00006 2.53349 97. RY*( 4) H 10 0.00001 2.99554 98. RY*( 1) H 11 0.00082 0.58067 99. RY*( 2) H 11 0.00012 2.22914 100. RY*( 3) H 11 0.00006 2.53349 101. RY*( 4) H 11 0.00001 2.99554 102. RY*( 1) H 12 0.00082 0.58067 103. RY*( 2) H 12 0.00012 2.22914 104. RY*( 3) H 12 0.00006 2.53349 105. RY*( 4) H 12 0.00001 2.99554 106. BD*( 1) C 1 - C 2 0.01577 0.58967 107. BD*( 1) C 1 - C 6 0.01577 0.58967 108. BD*( 2) C 1 - C 6 0.33259 0.04298 116(v),111(v),25(g),75(g) 109. BD*( 1) C 1 - H 7 0.01261 0.46434 110. BD*( 1) C 2 - C 3 0.01577 0.58967 111. BD*( 2) C 2 - C 3 0.33259 0.04298 116(v),108(v),35(g),45(g) 112. BD*( 1) C 2 - H 8 0.01261 0.46434 113. BD*( 1) C 3 - C 4 0.01577 0.58967 114. BD*( 1) C 3 - H 9 0.01261 0.46434 115. BD*( 1) C 4 - C 5 0.01577 0.58967 116. BD*( 2) C 4 - C 5 0.33259 0.04298 108(v),111(v),55(g),65(g) 117. BD*( 1) C 4 - H 10 0.01261 0.46434 118. BD*( 1) C 5 - C 6 0.01577 0.58967 119. BD*( 1) C 5 - H 11 0.01261 0.46434 120. BD*( 1) C 6 - H 12 0.01261 0.46434 ------------------------------- Total Lewis 40.77147 ( 97.0749%) Valence non-Lewis 1.16810 ( 2.7812%) Rydberg non-Lewis 0.06043 ( 0.1439%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008421207 0.004861986 0.000000000 2 6 0.000000000 0.009723972 0.000000000 3 6 -0.008421207 0.004861986 0.000000000 4 6 -0.008421207 -0.004861986 0.000000000 5 6 0.000000000 -0.009723972 0.000000000 6 6 0.008421207 -0.004861986 0.000000000 7 1 -0.007507854 -0.004334662 0.000000000 8 1 0.000000000 -0.008669323 0.000000000 9 1 0.007507854 -0.004334662 0.000000000 10 1 0.007507854 0.004334662 0.000000000 11 1 0.000000000 0.008669323 0.000000000 12 1 -0.007507854 0.004334662 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.009723972 RMS 0.005318408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008669323 RMS 0.002911079 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02155 0.02155 0.02155 0.02155 0.02155 Eigenvalues --- 0.02155 0.02155 0.02155 0.02155 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33725 0.33725 Eigenvalues --- 0.33725 0.33725 0.33725 0.33725 0.42118 Eigenvalues --- 0.42118 0.46461 0.46461 0.46461 0.46461 RFO step: Lambda=-1.34611764D-03 EMin= 2.15502443D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00781656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.31D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63615 0.00105 0.00000 0.00226 0.00226 2.63841 R2 2.63615 0.00105 0.00000 0.00226 0.00226 2.63841 R3 2.07796 -0.00867 0.00000 -0.02560 -0.02560 2.05236 R4 2.63615 0.00105 0.00000 0.00226 0.00226 2.63841 R5 2.07796 -0.00867 0.00000 -0.02560 -0.02560 2.05236 R6 2.63615 0.00105 0.00000 0.00226 0.00226 2.63841 R7 2.07796 -0.00867 0.00000 -0.02560 -0.02560 2.05236 R8 2.63615 0.00105 0.00000 0.00226 0.00226 2.63841 R9 2.07796 -0.00867 0.00000 -0.02560 -0.02560 2.05236 R10 2.63615 0.00105 0.00000 0.00226 0.00226 2.63841 R11 2.07796 -0.00867 0.00000 -0.02560 -0.02560 2.05236 R12 2.07796 -0.00867 0.00000 -0.02560 -0.02560 2.05236 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A11 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A12 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A15 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A16 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A18 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008669 0.000450 NO RMS Force 0.002911 0.000300 NO Maximum Displacement 0.023340 0.001800 NO RMS Displacement 0.007817 0.001200 NO Predicted change in Energy=-6.757268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209134 0.698094 0.000000 2 6 0 0.000000 1.396188 0.000000 3 6 0 -1.209134 0.698094 0.000000 4 6 0 -1.209134 -0.698094 0.000000 5 6 0 0.000000 -1.396188 0.000000 6 6 0 1.209134 -0.698094 0.000000 7 1 0 2.149692 1.241125 0.000000 8 1 0 0.000000 2.482250 0.000000 9 1 0 -2.149692 1.241125 0.000000 10 1 0 -2.149692 -1.241125 0.000000 11 1 0 0.000000 -2.482250 0.000000 12 1 0 2.149692 -1.241125 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396188 0.000000 3 C 2.418269 1.396188 0.000000 4 C 2.792376 2.418269 1.396188 0.000000 5 C 2.418269 2.792376 2.418269 1.396188 0.000000 6 C 1.396188 2.418269 2.792376 2.418269 1.396188 7 H 1.086062 2.155277 3.402440 3.878438 3.402440 8 H 2.155277 1.086062 2.155277 3.402440 3.878438 9 H 3.402440 2.155277 1.086062 2.155277 3.402440 10 H 3.878438 3.402440 2.155277 1.086062 2.155277 11 H 3.402440 3.878438 3.402440 2.155277 1.086062 12 H 2.155277 3.402440 3.878438 3.402440 2.155277 6 7 8 9 10 6 C 0.000000 7 H 2.155277 0.000000 8 H 3.402440 2.482250 0.000000 9 H 3.878438 4.299383 2.482250 0.000000 10 H 3.402440 4.964500 4.299383 2.482250 0.000000 11 H 2.155277 4.299383 4.964500 4.299383 2.482250 12 H 1.086062 2.482250 4.299383 4.964500 4.299383 11 12 11 H 0.000000 12 H 2.482250 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 1.396188 0.000000 2 6 0 1.209134 0.698094 0.000000 3 6 0 1.209134 -0.698094 0.000000 4 6 0 0.000000 -1.396188 0.000000 5 6 0 -1.209134 -0.698094 0.000000 6 6 0 -1.209134 0.698094 0.000000 7 1 0 0.000000 2.482250 0.000000 8 1 0 2.149692 1.241125 0.000000 9 1 0 2.149692 -1.241125 0.000000 10 1 0 0.000000 -2.482250 0.000000 11 1 0 -2.149692 -1.241125 0.000000 12 1 0 -2.149692 1.241125 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6908449 5.6908449 2.8454225 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 203.2663984228 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hhc16\All Things Lab\Gaussian 2\HHC_benzene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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 (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) 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 symmetry-blocked form, NReq=29961454. 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) = -232.258213870 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050282 -0.000029030 0.000000000 2 6 0.000000000 -0.000058061 0.000000000 3 6 0.000050282 -0.000029030 0.000000000 4 6 0.000050282 0.000029030 0.000000000 5 6 0.000000000 0.000058061 0.000000000 6 6 -0.000050282 0.000029030 0.000000000 7 1 0.000172058 0.000099338 0.000000000 8 1 0.000000000 0.000198675 0.000000000 9 1 -0.000172058 0.000099338 0.000000000 10 1 -0.000172058 -0.000099338 0.000000000 11 1 0.000000000 -0.000198675 0.000000000 12 1 0.000172058 -0.000099338 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198675 RMS 0.000084501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198675 RMS 0.000081134 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.68D-04 DEPred=-6.76D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 6.30D-02 DXNew= 5.0454D-01 1.8888D-01 Trust test= 9.88D-01 RLast= 6.30D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02155 0.02155 0.02155 0.02155 0.02155 Eigenvalues --- 0.02155 0.02155 0.02155 0.02155 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33725 0.33725 Eigenvalues --- 0.33725 0.33725 0.33725 0.34659 0.42125 Eigenvalues --- 0.42125 0.46354 0.46461 0.46461 0.46461 RFO step: Lambda=-3.32232856D-07 EMin= 2.15502443D-02 Quartic linear search produced a step of -0.02004. Iteration 1 RMS(Cart)= 0.00029941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.87D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63841 0.00014 -0.00005 0.00034 0.00030 2.63871 R2 2.63841 0.00014 -0.00005 0.00034 0.00030 2.63871 R3 2.05236 0.00020 0.00051 0.00004 0.00055 2.05291 R4 2.63841 0.00014 -0.00005 0.00034 0.00030 2.63871 R5 2.05236 0.00020 0.00051 0.00004 0.00055 2.05291 R6 2.63841 0.00014 -0.00005 0.00034 0.00030 2.63871 R7 2.05236 0.00020 0.00051 0.00004 0.00055 2.05291 R8 2.63841 0.00014 -0.00005 0.00034 0.00030 2.63871 R9 2.05236 0.00020 0.00051 0.00004 0.00055 2.05291 R10 2.63841 0.00014 -0.00005 0.00034 0.00030 2.63871 R11 2.05236 0.00020 0.00051 0.00004 0.00055 2.05291 R12 2.05236 0.00020 0.00051 0.00004 0.00055 2.05291 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A11 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A12 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A15 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A16 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A18 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.000847 0.001800 YES RMS Displacement 0.000299 0.001200 YES Predicted change in Energy=-4.636467D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3962 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0861 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.3962 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0861 -DE/DX = 0.0002 ! ! R6 R(3,4) 1.3962 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.0861 -DE/DX = 0.0002 ! ! R8 R(4,5) 1.3962 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0861 -DE/DX = 0.0002 ! ! R10 R(5,6) 1.3962 -DE/DX = 0.0001 ! ! R11 R(5,11) 1.0861 -DE/DX = 0.0002 ! ! R12 R(6,12) 1.0861 -DE/DX = 0.0002 ! ! A1 A(2,1,6) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.0 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.0 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.0 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0 -DE/DX = 0.0 ! ! A15 A(6,5,11) 120.0 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 180.0 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209134 0.698094 0.000000 2 6 0 0.000000 1.396188 0.000000 3 6 0 -1.209134 0.698094 0.000000 4 6 0 -1.209134 -0.698094 0.000000 5 6 0 0.000000 -1.396188 0.000000 6 6 0 1.209134 -0.698094 0.000000 7 1 0 2.149692 1.241125 0.000000 8 1 0 0.000000 2.482250 0.000000 9 1 0 -2.149692 1.241125 0.000000 10 1 0 -2.149692 -1.241125 0.000000 11 1 0 0.000000 -2.482250 0.000000 12 1 0 2.149692 -1.241125 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396188 0.000000 3 C 2.418269 1.396188 0.000000 4 C 2.792376 2.418269 1.396188 0.000000 5 C 2.418269 2.792376 2.418269 1.396188 0.000000 6 C 1.396188 2.418269 2.792376 2.418269 1.396188 7 H 1.086062 2.155277 3.402440 3.878438 3.402440 8 H 2.155277 1.086062 2.155277 3.402440 3.878438 9 H 3.402440 2.155277 1.086062 2.155277 3.402440 10 H 3.878438 3.402440 2.155277 1.086062 2.155277 11 H 3.402440 3.878438 3.402440 2.155277 1.086062 12 H 2.155277 3.402440 3.878438 3.402440 2.155277 6 7 8 9 10 6 C 0.000000 7 H 2.155277 0.000000 8 H 3.402440 2.482250 0.000000 9 H 3.878438 4.299383 2.482250 0.000000 10 H 3.402440 4.964500 4.299383 2.482250 0.000000 11 H 2.155277 4.299383 4.964500 4.299383 2.482250 12 H 1.086062 2.482250 4.299383 4.964500 4.299383 11 12 11 H 0.000000 12 H 2.482250 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 1.396188 0.000000 2 6 0 1.209134 0.698094 0.000000 3 6 0 1.209134 -0.698094 0.000000 4 6 0 0.000000 -1.396188 0.000000 5 6 0 -1.209134 -0.698094 0.000000 6 6 0 -1.209134 0.698094 0.000000 7 1 0 0.000000 2.482250 0.000000 8 1 0 2.149692 1.241125 0.000000 9 1 0 2.149692 -1.241125 0.000000 10 1 0 0.000000 -2.482250 0.000000 11 1 0 -2.149692 -1.241125 0.000000 12 1 0 -2.149692 1.241125 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6908449 5.6908449 2.8454225 ********************************************************************** 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 -- -10.18792 -10.18766 -10.18766 -10.18711 -10.18711 Alpha occ. eigenvalues -- -10.18684 -0.84678 -0.74005 -0.74005 -0.59740 Alpha occ. eigenvalues -- -0.59740 -0.51795 -0.45822 -0.43854 -0.41657 Alpha occ. eigenvalues -- -0.41657 -0.35999 -0.33961 -0.33961 -0.24691 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00267 0.00267 0.09117 0.14516 0.14516 Alpha virt. eigenvalues -- 0.16190 0.18187 0.18187 0.19075 0.30073 Alpha virt. eigenvalues -- 0.30073 0.31821 0.31821 0.46726 0.52697 Alpha virt. eigenvalues -- 0.54834 0.55038 0.56116 0.59184 0.60125 Alpha virt. eigenvalues -- 0.60125 0.60154 0.60154 0.62468 0.62468 Alpha virt. eigenvalues -- 0.66713 0.66713 0.74251 0.81990 0.81990 Alpha virt. eigenvalues -- 0.82632 0.84428 0.84428 0.92464 0.93701 Alpha virt. eigenvalues -- 0.93701 0.95846 1.07892 1.07892 1.12965 Alpha virt. eigenvalues -- 1.12965 1.20180 1.26174 1.30038 1.40667 Alpha virt. eigenvalues -- 1.40667 1.42838 1.42838 1.43163 1.43163 Alpha virt. eigenvalues -- 1.75003 1.75785 1.81488 1.88214 1.92377 Alpha virt. eigenvalues -- 1.92377 1.96915 1.96915 1.97804 1.97804 Alpha virt. eigenvalues -- 2.02384 2.07420 2.07420 2.29655 2.29655 Alpha virt. eigenvalues -- 2.35670 2.35670 2.36699 2.41104 2.41496 Alpha virt. eigenvalues -- 2.41496 2.44332 2.44332 2.49464 2.49464 Alpha virt. eigenvalues -- 2.52597 2.59337 2.60038 2.60038 2.65790 Alpha virt. eigenvalues -- 2.77197 2.81151 2.81151 3.04932 3.04932 Alpha virt. eigenvalues -- 3.19266 3.23528 3.24816 3.24816 3.39480 Alpha virt. eigenvalues -- 3.50926 3.50926 3.95294 4.13048 4.16188 Alpha virt. eigenvalues -- 4.16188 4.43906 4.43906 4.83094 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (E1U)--O (E1U)--O (E2G)--O (E2G)--O Eigenvalues -- -10.18792 -10.18766 -10.18766 -10.18711 -10.18711 1 1 C 1S 0.40513 0.57308 0.00000 0.57330 0.00000 2 2S 0.01974 0.02840 0.00000 0.02884 0.00000 3 2PX 0.00000 0.00000 -0.00030 0.00000 -0.00023 4 2PY 0.00014 0.00000 0.00000 -0.00018 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00254 -0.00579 0.00000 -0.01154 0.00000 7 3PX 0.00000 0.00000 0.00150 0.00000 0.00148 8 3PY -0.00035 0.00044 0.00000 0.00260 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00403 -0.00554 0.00000 -0.00502 0.00000 11 4YY -0.00391 -0.00544 0.00000 -0.00510 0.00000 12 4ZZ -0.00406 -0.00557 0.00000 -0.00543 0.00000 13 4XY 0.00000 0.00000 0.00004 0.00000 0.00014 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 0.28654 0.49630 -0.28665 0.49650 17 2S 0.01974 0.01420 0.02460 -0.01442 0.02498 18 2PX 0.00012 0.00013 -0.00008 0.00018 -0.00008 19 2PY 0.00007 -0.00023 0.00013 -0.00013 -0.00018 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00254 -0.00289 -0.00501 0.00577 -0.01000 22 3PX -0.00030 -0.00046 0.00070 -0.00177 0.00158 23 3PY -0.00017 0.00124 -0.00046 0.00046 0.00177 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00394 -0.00276 -0.00472 0.00245 -0.00445 26 4YY -0.00400 -0.00273 -0.00480 0.00261 -0.00432 27 4ZZ -0.00406 -0.00278 -0.00482 0.00272 -0.00471 28 4XY 0.00006 0.00004 0.00003 0.00008 0.00000 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 -0.28654 0.49630 -0.28665 -0.49650 32 2S 0.01974 -0.01420 0.02460 -0.01442 -0.02498 33 2PX 0.00012 -0.00013 -0.00008 0.00018 0.00008 34 2PY -0.00007 -0.00023 -0.00013 0.00013 -0.00018 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00254 0.00289 -0.00501 0.00577 0.01000 37 3PX -0.00030 0.00046 0.00070 -0.00177 -0.00158 38 3PY 0.00017 0.00124 0.00046 -0.00046 0.00177 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00394 0.00276 -0.00472 0.00245 0.00445 41 4YY -0.00400 0.00273 -0.00480 0.00261 0.00432 42 4ZZ -0.00406 0.00278 -0.00482 0.00272 0.00471 43 4XY -0.00006 0.00004 -0.00003 -0.00008 0.00000 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 -0.57308 0.00000 0.57330 0.00000 47 2S 0.01974 -0.02840 0.00000 0.02884 0.00000 48 2PX 0.00000 0.00000 -0.00030 0.00000 0.00023 49 2PY -0.00014 0.00000 0.00000 0.00018 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00254 0.00579 0.00000 -0.01154 0.00000 52 3PX 0.00000 0.00000 0.00150 0.00000 -0.00148 53 3PY 0.00035 0.00044 0.00000 -0.00260 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00403 0.00554 0.00000 -0.00502 0.00000 56 4YY -0.00391 0.00544 0.00000 -0.00510 0.00000 57 4ZZ -0.00406 0.00557 0.00000 -0.00543 0.00000 58 4XY 0.00000 0.00000 -0.00004 0.00000 0.00014 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 -0.28654 -0.49630 -0.28665 0.49650 62 2S 0.01974 -0.01420 -0.02460 -0.01442 0.02498 63 2PX -0.00012 0.00013 -0.00008 -0.00018 0.00008 64 2PY -0.00007 -0.00023 0.00013 0.00013 0.00018 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00254 0.00289 0.00501 0.00577 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0.00013 94 3PY 0.00000 0.00000 0.00000 0.00054 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 96 8 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 97 2S -0.00090 -0.00453 -0.00004 -0.00001 0.00000 98 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00002 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 -0.00018 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 -0.00001 -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 0.22184 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 0.22184 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 0.22184 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 0.22184 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 0.22184 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 0.71314 3 2PX 0.76141 4 2PY 0.74560 5 2PZ 0.56284 6 3S 0.50813 7 3PX 0.16467 8 3PY 0.21450 9 3PZ 0.42622 10 4XX 0.00047 11 4YY 0.00086 12 4ZZ -0.02442 13 4XY 0.01090 14 4XZ 0.00610 15 4YZ 0.00210 16 2 C 1S 1.99192 17 2S 0.71314 18 2PX 0.74955 19 2PY 0.75746 20 2PZ 0.56284 21 3S 0.50813 22 3PX 0.20204 23 3PY 0.17713 24 3PZ 0.42622 25 4XX -0.00025 26 4YY -0.00045 27 4ZZ -0.02442 28 4XY 0.01292 29 4XZ 0.00310 30 4YZ 0.00510 31 3 C 1S 1.99192 32 2S 0.71314 33 2PX 0.74955 34 2PY 0.75746 35 2PZ 0.56284 36 3S 0.50813 37 3PX 0.20204 38 3PY 0.17713 39 3PZ 0.42622 40 4XX -0.00025 41 4YY -0.00045 42 4ZZ -0.02442 43 4XY 0.01292 44 4XZ 0.00310 45 4YZ 0.00510 46 4 C 1S 1.99192 47 2S 0.71314 48 2PX 0.76141 49 2PY 0.74560 50 2PZ 0.56284 51 3S 0.50813 52 3PX 0.16467 53 3PY 0.21450 54 3PZ 0.42622 55 4XX 0.00047 56 4YY 0.00086 57 4ZZ -0.02442 58 4XY 0.01090 59 4XZ 0.00610 60 4YZ 0.00210 61 5 C 1S 1.99192 62 2S 0.71314 63 2PX 0.74955 64 2PY 0.75746 65 2PZ 0.56284 66 3S 0.50813 67 3PX 0.20204 68 3PY 0.17713 69 3PZ 0.42622 70 4XX -0.00025 71 4YY -0.00045 72 4ZZ -0.02442 73 4XY 0.01292 74 4XZ 0.00310 75 4YZ 0.00510 76 6 C 1S 1.99192 77 2S 0.71314 78 2PX 0.74955 79 2PY 0.75746 80 2PZ 0.56284 81 3S 0.50813 82 3PX 0.20204 83 3PY 0.17713 84 3PZ 0.42622 85 4XX -0.00025 86 4YY -0.00045 87 4ZZ -0.02442 88 4XY 0.01292 89 4XZ 0.00310 90 4YZ 0.00510 91 7 H 1S 0.53873 92 2S 0.36397 93 3PX 0.00195 94 3PY 0.00818 95 3PZ 0.00275 96 8 H 1S 0.53873 97 2S 0.36397 98 3PX 0.00662 99 3PY 0.00351 100 3PZ 0.00275 101 9 H 1S 0.53873 102 2S 0.36397 103 3PX 0.00662 104 3PY 0.00351 105 3PZ 0.00275 106 10 H 1S 0.53873 107 2S 0.36397 108 3PX 0.00195 109 3PY 0.00818 110 3PZ 0.00275 111 11 H 1S 0.53873 112 2S 0.36397 113 3PX 0.00662 114 3PY 0.00351 115 3PZ 0.00275 116 12 H 1S 0.53873 117 2S 0.36397 118 3PX 0.00662 119 3PY 0.00351 120 3PZ 0.00275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803166 0.549533 -0.035801 -0.040524 -0.035801 0.549533 2 C 0.549533 4.803166 0.549533 -0.035801 -0.040524 -0.035801 3 C -0.035801 0.549533 4.803166 0.549533 -0.035801 -0.040524 4 C -0.040524 -0.035801 0.549533 4.803166 0.549533 -0.035801 5 C -0.035801 -0.040524 -0.035801 0.549533 4.803166 0.549533 6 C 0.549533 -0.035801 -0.040524 -0.035801 0.549533 4.803166 7 H 0.368561 -0.042252 0.004829 0.000601 0.004829 -0.042252 8 H -0.042252 0.368561 -0.042252 0.004829 0.000601 0.004829 9 H 0.004829 -0.042252 0.368561 -0.042252 0.004829 0.000601 10 H 0.000601 0.004829 -0.042252 0.368561 -0.042252 0.004829 11 H 0.004829 0.000601 0.004829 -0.042252 0.368561 -0.042252 12 H -0.042252 0.004829 0.000601 0.004829 -0.042252 0.368561 7 8 9 10 11 12 1 C 0.368561 -0.042252 0.004829 0.000601 0.004829 -0.042252 2 C -0.042252 0.368561 -0.042252 0.004829 0.000601 0.004829 3 C 0.004829 -0.042252 0.368561 -0.042252 0.004829 0.000601 4 C 0.000601 0.004829 -0.042252 0.368561 -0.042252 0.004829 5 C 0.004829 0.000601 0.004829 -0.042252 0.368561 -0.042252 6 C -0.042252 0.004829 0.000601 0.004829 -0.042252 0.368561 7 H 0.634536 -0.006455 -0.000189 0.000015 -0.000189 -0.006455 8 H -0.006455 0.634536 -0.006455 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006455 0.634536 -0.006455 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006455 0.634536 -0.006455 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006455 0.634536 -0.006455 12 H -0.006455 -0.000189 0.000015 -0.000189 -0.006455 0.634536 Mulliken charges: 1 1 C -0.084421 2 C -0.084421 3 C -0.084421 4 C -0.084421 5 C -0.084421 6 C -0.084421 7 H 0.084421 8 H 0.084421 9 H 0.084421 10 H 0.084421 11 H 0.084421 12 H 0.084421 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): = 458.0694 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= -31.4726 YY= -31.4726 ZZ= -38.5313 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3529 YY= 2.3529 ZZ= -4.7058 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= -270.6740 YYYY= -270.6740 ZZZZ= -39.8988 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2247 XXZZ= -60.4090 YYZZ= -60.4090 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032663984228D+02 E-N=-9.439044502489D+02 KE= 2.299467476984D+02 Symmetry AG KE= 7.407555221454D+01 Symmetry B1G KE= 3.748033874179D+01 Symmetry B2G KE= 2.235152518431D+00 Symmetry B3G KE= 2.235152518431D+00 Symmetry AU KE= 9.049518514136D-17 Symmetry B1U KE= 1.864572032609D+00 Symmetry B2U KE= 7.177697233958D+01 Symmetry B3U KE= 4.027900733297D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -10.187925 15.870316 2 (E1U)--O -10.187659 15.875472 3 (E1U)--O -10.187659 15.875472 4 (E2G)--O -10.187106 15.885358 5 (E2G)--O -10.187106 15.885358 6 (B1U)--O -10.186840 15.893477 7 (A1G)--O -0.846777 1.490481 8 (E1U)--O -0.740051 1.605424 9 (E1U)--O -0.740051 1.605424 10 (E2G)--O -0.597404 1.464514 11 (E2G)--O -0.597404 1.464514 12 (A1G)--O -0.517947 0.936810 13 (B1U)--O -0.458217 1.301994 14 (B2U)--O -0.438544 1.446489 15 (E1U)--O -0.416569 1.212119 16 (E1U)--O -0.416569 1.212119 17 (A2U)--O -0.359988 0.932286 18 (E2G)--O -0.339614 1.390297 19 (E2G)--O -0.339614 1.390297 20 (E1G)--O -0.246909 1.117576 21 (E1G)--O -0.246909 1.117576 22 (E2U)--V 0.002674 1.352467 23 (E2U)--V 0.002674 1.352467 24 (A1G)--V 0.091172 0.908911 25 (E1U)--V 0.145164 0.956709 26 (E1U)--V 0.145164 0.956709 27 (B2G)--V 0.161903 1.640300 28 (E2G)--V 0.181874 1.212411 29 (E2G)--V 0.181874 1.212411 30 (B1U)--V 0.190746 1.131392 31 (E2G)--V 0.300732 1.472908 32 (E2G)--V 0.300732 1.472908 33 (E1U)--V 0.318215 1.525519 34 (E1U)--V 0.318215 1.525519 35 (B2U)--V 0.467259 1.458976 36 (A2U)--V 0.526969 1.993641 37 (B1U)--V 0.548345 2.908076 38 (A1G)--V 0.550382 1.681343 39 (A2G)--V 0.561156 1.935978 40 (A1G)--V 0.591837 1.506259 41 (E2G)--V 0.601255 2.488834 42 (E2G)--V 0.601255 2.488834 43 (E1G)--V 0.601544 2.040049 44 (E1G)--V 0.601544 2.040049 45 (E1U)--V 0.624675 1.981566 46 (E1U)--V 0.624675 1.981566 47 (E2U)--V 0.667128 2.202984 48 (E2U)--V 0.667128 2.202984 49 (B2G)--V 0.742512 2.250315 50 (E2G)--V 0.819897 2.601608 51 (E2G)--V 0.819897 2.601608 52 (B1U)--V 0.826323 2.918601 53 (E1U)--V 0.844279 2.381458 54 (E1U)--V 0.844279 2.381458 55 (A1G)--V 0.924643 2.493118 56 (E1U)--V 0.937007 2.434567 57 (E1U)--V 0.937007 2.434567 58 (A2G)--V 0.958459 2.939276 59 (E2G)--V 1.078924 2.075281 60 (E2G)--V 1.078924 2.075281 61 (E1U)--V 1.129647 2.258535 62 (E1U)--V 1.129647 2.258535 63 (B1U)--V 1.201798 2.358490 64 (B1G)--V 1.261739 2.396466 65 (A2U)--V 1.300376 2.363396 66 (E1G)--V 1.406667 2.491298 67 (E1G)--V 1.406667 2.491298 68 (E2U)--V 1.428377 2.555589 69 (E2U)--V 1.428377 2.555589 70 (E2G)--V 1.431630 2.479000 71 (E2G)--V 1.431630 2.479000 72 (A1G)--V 1.750026 2.893962 73 (B2U)--V 1.757846 3.068552 74 (A1G)--V 1.814883 3.088141 75 (B1U)--V 1.882137 2.983738 76 (E1U)--V 1.923769 3.299630 77 (E1U)--V 1.923769 3.299630 78 (E2G)--V 1.969155 3.307630 79 (E2G)--V 1.969155 3.307630 80 (E2U)--V 1.978036 3.022660 81 (E2U)--V 1.978036 3.022660 82 (B2G)--V 2.023839 2.966082 83 (E1U)--V 2.074197 3.347374 84 (E1U)--V 2.074197 3.347374 85 (E1G)--V 2.296549 3.515719 86 (E1G)--V 2.296549 3.515719 87 (E2G)--V 2.356700 3.484754 88 (E2G)--V 2.356700 3.484754 89 (A2U)--V 2.366986 3.251799 90 (B2U)--V 2.411037 3.272245 91 (E1G)--V 2.414957 3.342757 92 (E1G)--V 2.414957 3.342757 93 (E1U)--V 2.443317 3.813953 94 (E1U)--V 2.443317 3.813953 95 (E2G)--V 2.494642 4.091599 96 (E2G)--V 2.494642 4.091599 97 (B1U)--V 2.525973 3.849228 98 (A2G)--V 2.593375 3.753160 99 (E2U)--V 2.600382 3.594365 100 (E2U)--V 2.600382 3.594365 101 (A1U)--V 2.657902 3.926175 102 (B2G)--V 2.771973 3.826414 103 (E2G)--V 2.811507 4.249511 104 (E2G)--V 2.811507 4.249511 105 (E1U)--V 3.049324 4.437384 106 (E1U)--V 3.049324 4.437384 107 (B1U)--V 3.192663 5.013010 108 (A1G)--V 3.235284 4.849013 109 (E1U)--V 3.248158 4.868882 110 (E1U)--V 3.248158 4.868882 111 (A2G)--V 3.394804 4.946408 112 (E2G)--V 3.509260 5.397618 113 (E2G)--V 3.509260 5.397618 114 (B1U)--V 3.952937 5.926623 115 (A1G)--V 4.130482 10.116799 116 (E1U)--V 4.161877 10.149959 117 (E1U)--V 4.161877 10.149959 118 (E2G)--V 4.439057 9.908748 119 (E2G)--V 4.439057 9.908748 120 (B1U)--V 4.830944 10.081108 Total kinetic energy from orbitals= 2.299467476983D+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 opt Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99910 -10.04019 2 C 1 S Val( 2S) 0.96397 -0.16542 3 C 1 S Ryd( 3S) 0.00055 1.21889 4 C 1 S Ryd( 4S) 0.00003 4.03374 5 C 1 px Val( 2p) 1.06446 -0.02928 6 C 1 px Ryd( 3p) 0.00435 0.69747 7 C 1 py Val( 2p) 1.19924 -0.04845 8 C 1 py Ryd( 3p) 0.00522 1.12600 9 C 1 pz Val( 2p) 0.99845 -0.09664 10 C 1 pz Ryd( 3p) 0.00061 0.62618 11 C 1 dxy Ryd( 3d) 0.00061 2.45712 12 C 1 dxz Ryd( 3d) 0.00051 1.95261 13 C 1 dyz Ryd( 3d) 0.00030 1.90680 14 C 1 dx2y2 Ryd( 3d) 0.00076 2.58480 15 C 1 dz2 Ryd( 3d) 0.00037 2.35779 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 1.21889 19 C 2 S Ryd( 4S) 0.00003 4.03374 20 C 2 px Val( 2p) 1.16555 -0.04366 21 C 2 px Ryd( 3p) 0.00500 1.01886 22 C 2 py Val( 2p) 1.09816 -0.03407 23 C 2 py Ryd( 3p) 0.00457 0.80460 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) 0.00072 2.55288 27 C 2 dxz Ryd( 3d) 0.00035 1.91826 28 C 2 dyz Ryd( 3d) 0.00046 1.94116 29 C 2 dx2y2 Ryd( 3d) 0.00065 2.48904 30 C 2 dz2 Ryd( 3d) 0.00037 2.35779 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 1.21889 34 C 3 S Ryd( 4S) 0.00003 4.03374 35 C 3 px Val( 2p) 1.16555 -0.04366 36 C 3 px Ryd( 3p) 0.00500 1.01886 37 C 3 py Val( 2p) 1.09816 -0.03407 38 C 3 py Ryd( 3p) 0.00457 0.80460 39 C 3 pz Val( 2p) 0.99845 -0.09664 40 C 3 pz Ryd( 3p) 0.00061 0.62618 41 C 3 dxy Ryd( 3d) 0.00072 2.55288 42 C 3 dxz Ryd( 3d) 0.00035 1.91826 43 C 3 dyz Ryd( 3d) 0.00046 1.94116 44 C 3 dx2y2 Ryd( 3d) 0.00065 2.48904 45 C 3 dz2 Ryd( 3d) 0.00037 2.35779 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 1.21889 49 C 4 S Ryd( 4S) 0.00003 4.03374 50 C 4 px Val( 2p) 1.06446 -0.02928 51 C 4 px Ryd( 3p) 0.00435 0.69747 52 C 4 py Val( 2p) 1.19924 -0.04845 53 C 4 py Ryd( 3p) 0.00522 1.12600 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) 0.00061 2.45712 57 C 4 dxz Ryd( 3d) 0.00051 1.95261 58 C 4 dyz Ryd( 3d) 0.00030 1.90680 59 C 4 dx2y2 Ryd( 3d) 0.00076 2.58480 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) 0.96397 -0.16542 63 C 5 S Ryd( 3S) 0.00055 1.21889 64 C 5 S Ryd( 4S) 0.00003 4.03374 65 C 5 px Val( 2p) 1.16555 -0.04366 66 C 5 px Ryd( 3p) 0.00500 1.01886 67 C 5 py Val( 2p) 1.09816 -0.03407 68 C 5 py Ryd( 3p) 0.00457 0.80460 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) 0.00072 2.55288 72 C 5 dxz Ryd( 3d) 0.00035 1.91826 73 C 5 dyz Ryd( 3d) 0.00046 1.94116 74 C 5 dx2y2 Ryd( 3d) 0.00065 2.48904 75 C 5 dz2 Ryd( 3d) 0.00037 2.35779 76 C 6 S Cor( 1S) 1.99910 -10.04019 77 C 6 S Val( 2S) 0.96397 -0.16542 78 C 6 S Ryd( 3S) 0.00055 1.21889 79 C 6 S Ryd( 4S) 0.00003 4.03374 80 C 6 px Val( 2p) 1.16555 -0.04366 81 C 6 px Ryd( 3p) 0.00500 1.01886 82 C 6 py Val( 2p) 1.09816 -0.03407 83 C 6 py Ryd( 3p) 0.00457 0.80460 84 C 6 pz Val( 2p) 0.99845 -0.09664 85 C 6 pz Ryd( 3p) 0.00061 0.62618 86 C 6 dxy Ryd( 3d) 0.00072 2.55288 87 C 6 dxz Ryd( 3d) 0.00035 1.91826 88 C 6 dyz Ryd( 3d) 0.00046 1.94116 89 C 6 dx2y2 Ryd( 3d) 0.00065 2.48904 90 C 6 dz2 Ryd( 3d) 0.00037 2.35779 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) 0.00006 2.54065 94 H 7 py Ryd( 2p) 0.00042 3.02973 95 H 7 pz Ryd( 2p) 0.00012 2.23655 96 H 8 S Val( 1S) 0.76002 0.09829 97 H 8 S Ryd( 2S) 0.00083 0.57219 98 H 8 px Ryd( 2p) 0.00033 2.90746 99 H 8 py Ryd( 2p) 0.00015 2.66292 100 H 8 pz Ryd( 2p) 0.00012 2.23655 101 H 9 S Val( 1S) 0.76002 0.09829 102 H 9 S Ryd( 2S) 0.00083 0.57219 103 H 9 px Ryd( 2p) 0.00033 2.90746 104 H 9 py Ryd( 2p) 0.00015 2.66292 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 0.57219 108 H 10 px Ryd( 2p) 0.00006 2.54065 109 H 10 py Ryd( 2p) 0.00042 3.02973 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 0.57219 113 H 11 px Ryd( 2p) 0.00033 2.90746 114 H 11 py Ryd( 2p) 0.00015 2.66292 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 0.57219 118 H 12 px Ryd( 2p) 0.00033 2.90746 119 H 12 py Ryd( 2p) 0.00015 2.66292 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 4.22613 0.01331 6.23854 C 2 -0.23854 1.99910 4.22613 0.01331 6.23854 C 3 -0.23854 1.99910 4.22613 0.01331 6.23854 C 4 -0.23854 1.99910 4.22613 0.01331 6.23854 C 5 -0.23854 1.99910 4.22613 0.01331 6.23854 C 6 -0.23854 1.99910 4.22613 0.01331 6.23854 H 7 0.23854 0.00000 0.76002 0.00144 0.76146 H 8 0.23854 0.00000 0.76002 0.00144 0.76146 H 9 0.23854 0.00000 0.76002 0.00144 0.76146 H 10 0.23854 0.00000 0.76002 0.00144 0.76146 H 11 0.23854 0.00000 0.76002 0.00144 0.76146 H 12 0.23854 0.00000 0.76002 0.00144 0.76146 ======================================================================= * Total * 0.00000 11.99462 29.91691 0.08847 42.00000 Natural Population -------------------------------------------------------- Core 11.99462 ( 99.9552% of 12) Valence 29.91691 ( 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 38.77567 3.22433 6 12 0 3 3 3 0.44 2(2) 1.90 38.77567 3.22433 6 12 0 3 3 3 0.44 3(1) 1.80 38.77567 3.22433 6 12 0 3 3 3 0.44 4(2) 1.80 38.77567 3.22433 6 12 0 3 3 3 0.44 5(1) 1.70 38.77567 3.22433 6 12 0 3 3 3 0.44 6(2) 1.70 38.77567 3.22433 6 12 0 3 3 3 0.44 7(1) 1.60 40.77419 1.22581 6 15 0 0 0 3 0.44 8(2) 1.60 40.77419 1.22581 6 15 0 0 0 3 0.44 9(1) 1.50 40.77419 1.22581 6 15 0 0 0 3 0.44 10(2) 1.50 40.77419 1.22581 6 15 0 0 0 3 0.44 11(1) 1.60 40.77419 1.22581 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 28.77955 ( 95.932% of 30) ================== ============================ Total Lewis 40.77419 ( 97.081% of 42) ----------------------------------------------------- Valence non-Lewis 1.16587 ( 2.776% of 42) Rydberg non-Lewis 0.05994 ( 0.143% of 42) ================== ============================ Total non-Lewis 1.22581 ( 2.919% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98097) 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. (1.98097) 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 0.5932 -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. (1.98305) BD ( 1) C 1 - H 7 ( 62.04%) 0.7876* 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 0.8388 -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. (1.98097) 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 0.0163 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 -0.0163 0.0000 0.0000 0.0015 0.0000 0.0000 0.0165 0.0109 6. (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 0.7265 -0.0126 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. (1.98097) 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. (1.98305) BD ( 1) C 3 - H 9 ( 62.04%) 0.7876* 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 -0.0126 -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. (1.98097) 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. (1.98305) BD ( 1) C 4 - H 10 ( 62.04%) 0.7876* 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 0.8388 -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. (1.98097) 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 0.0163 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 -0.0163 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. (1.98305) 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 0.7265 -0.0126 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. (1.98305) BD ( 1) C 6 - H 12 ( 62.04%) 0.7876* 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 -0.0126 -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%)d16.31( 7.04%) 0.0000 -0.0135 0.0632 0.0115 0.0000 0.0000 0.0301 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 -0.0394 0.9912 0.0000 0.0000 0.0000 0.0000 0.1262 0.0000 0.0000 0.0000 0.0000 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.60%)d61.56( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1261 0.0000 0.9910 -0.0446 0.0000 0.0000 25. (0.00040) RY*( 4) C 1 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 -0.1337 -0.3316 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 0.9771 0.1067 0.0000 0.0000 -0.0200 -0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1788 0.0359 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( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 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 7.91( 88.78%) 31. (0.00001) RY*(10) C 1 s( 32.76%)p 0.02( 0.65%)d 2.03( 66.59%) 32. (0.00482) RY*( 1) C 2 s( 0.43%)p99.99( 92.53%)d16.31( 7.04%) 0.0000 -0.0135 0.0632 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 -0.1093 0.0000 34. (0.00061) RY*( 3) C 2 s( 0.00%)p 1.00( 1.60%)d61.56( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1261 0.0000 -0.5341 0.8359 0.0000 0.0000 35. (0.00040) RY*( 4) C 2 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 -0.2203 -0.2816 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 0.9771 0.1067 -0.0173 -0.0147 -0.0100 -0.0085 0.0000 0.0000 0.1549 0.0000 0.0000 0.0894 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( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 39. (0.00001) RY*( 8) C 2 s( 6.79%)p 1.05( 7.12%)d12.69( 86.10%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 41. (0.00001) RY*(10) C 2 s( 41.11%)p 0.00( 0.03%)d 1.43( 58.86%) 42. (0.00482) RY*( 1) C 3 s( 0.43%)p99.99( 92.53%)d16.31( 7.04%) 0.0000 -0.0135 0.0632 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 0.1093 0.0000 44. (0.00061) RY*( 3) C 3 s( 0.00%)p 1.00( 1.60%)d61.56( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1261 0.0000 0.5341 0.8359 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 -0.2203 0.2816 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 0.9771 0.1067 -0.0173 -0.0147 0.0100 0.0085 0.0000 0.0000 -0.1549 0.0000 0.0000 0.0894 0.0359 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( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 49. (0.00001) RY*( 8) C 3 s( 6.79%)p 1.05( 7.12%)d12.69( 86.10%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 51. (0.00001) RY*(10) C 3 s( 41.11%)p 0.00( 0.03%)d 1.43( 58.86%) 52. (0.00482) RY*( 1) C 4 s( 0.43%)p99.99( 92.53%)d16.31( 7.04%) 0.0000 -0.0135 0.0632 0.0115 0.0000 0.0000 -0.0301 -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 -0.0394 0.9912 0.0000 0.0000 0.0000 0.0000 -0.1262 0.0000 0.0000 0.0000 0.0000 54. (0.00061) RY*( 3) C 4 s( 0.00%)p 1.00( 1.60%)d61.56( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1261 0.0000 0.9910 0.0446 0.0000 0.0000 55. (0.00040) RY*( 4) C 4 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 -0.1337 0.3316 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 0.9771 0.1067 0.0000 0.0000 0.0200 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1788 0.0359 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( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 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 7.91( 88.78%) 61. (0.00001) RY*(10) C 4 s( 32.76%)p 0.02( 0.65%)d 2.03( 66.59%) 62. (0.00482) RY*( 1) C 5 s( 0.43%)p99.99( 92.53%)d16.31( 7.04%) 0.0000 -0.0135 0.0632 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 0.1093 0.0000 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.60%)d61.56( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1261 0.0000 -0.4569 0.8805 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 0.3541 0.0500 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 0.9771 0.1067 0.0173 0.0147 0.0100 0.0085 0.0000 0.0000 0.1549 0.0000 0.0000 0.0894 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( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 69. (0.00001) RY*( 8) C 5 s( 6.78%)p 1.05( 7.12%)d12.71( 86.11%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 71. (0.00001) RY*(10) C 5 s( 41.12%)p 0.00( 0.03%)d 1.43( 58.85%) 72. (0.00482) RY*( 1) C 6 s( 0.43%)p99.99( 92.53%)d16.31( 7.04%) 0.0000 -0.0135 0.0632 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 -0.1093 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.60%)d61.56( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1261 0.0000 0.4569 0.8805 0.0000 0.0000 75. (0.00040) RY*( 4) C 6 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 0.3541 -0.0500 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 0.9771 0.1067 0.0173 0.0147 -0.0100 -0.0085 0.0000 0.0000 -0.1549 0.0000 0.0000 0.0894 0.0359 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( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 79. (0.00001) RY*( 8) C 6 s( 6.78%)p 1.05( 7.12%)d12.71( 86.11%) 80. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 81. (0.00001) RY*(10) C 6 s( 41.12%)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 0.0000 -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. (0.01576) 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. (0.01576) 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 -0.5932 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 -0.8388 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.0105 ( 62.04%) -0.7876* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0000 0.0228 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 -0.5932 0.0079 -0.0006 -0.0206 -0.0317 0.8037 0.0163 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 -0.0163 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 0.0126 -0.4194 0.0073 0.0000 0.0000 -0.0144 0.0000 0.0000 -0.0083 0.0105 ( 62.04%) -0.7876* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0197 0.0114 0.0000 112. (0.01576) 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 0.0126 0.4194 -0.0073 0.0000 0.0000 0.0144 0.0000 0.0000 -0.0083 0.0105 ( 62.04%) -0.7876* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0197 -0.0114 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 0.5932 -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 -0.8388 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.0105 ( 62.04%) -0.7876* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0000 0.0228 0.0000 117. (0.01576) 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 0.0163 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 -0.0163 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 0.0126 -0.4194 0.0073 0.0000 0.0000 0.0144 0.0000 0.0000 0.0083 -0.0105 ( 62.04%) -0.7876* 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 0.0126 0.4194 -0.0073 0.0000 0.0000 -0.0144 0.0000 0.0000 0.0083 -0.0105 ( 62.04%) -0.7876* 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 2.50 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 /111. 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 ( 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 2.50 1.27 0.050 3. BD ( 1) C 1 - C 6 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.033 3. BD ( 1) C 1 - C 6 /111. BD*( 1) C 2 - H 8 2.32 1.17 0.047 3. BD ( 1) C 1 - C 6 /117. BD*( 1) C 5 - C 6 2.50 1.27 0.050 3. BD ( 1) C 1 - C 6 /119. BD*( 1) C 5 - H 11 2.32 1.17 0.047 3. BD ( 1) C 1 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.033 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 2.50 1.27 0.050 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 7 2.32 1.17 0.047 5. BD ( 1) C 2 - C 3 /111. BD*( 1) C 2 - H 8 1.13 1.17 0.033 5. BD ( 1) C 2 - C 3 /112. 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 /116. BD*( 1) C 4 - H 10 2.32 1.17 0.047 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 2.50 1.27 0.050 7. BD ( 1) C 3 - C 4 /111. BD*( 1) C 2 - H 8 2.32 1.17 0.047 7. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.033 7. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 2.50 1.27 0.050 7. BD ( 1) C 3 - C 4 /116. BD*( 1) C 4 - H 10 1.13 1.17 0.033 7. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 11 2.32 1.17 0.047 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 2.50 1.27 0.050 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 9 2.32 1.17 0.047 10. BD ( 1) C 4 - C 5 /116. BD*( 1) C 4 - H 10 1.13 1.17 0.033 10. BD ( 1) C 4 - C 5 /117. 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 2.32 1.17 0.047 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 2.50 1.27 0.050 12. BD ( 1) C 5 - C 6 /109. BD*( 1) C 1 - H 7 2.32 1.17 0.047 12. BD ( 1) C 5 - C 6 /115. BD*( 1) C 4 - C 5 2.50 1.27 0.050 12. BD ( 1) C 5 - C 6 /116. BD*( 1) C 4 - H 10 2.32 1.17 0.047 12. BD ( 1) C 5 - C 6 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.033 12. BD ( 1) C 5 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.033 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 1.98097 -0.68193 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 -0.23792 113(v),118(v),45(v),75(v) 3. BD ( 1) C 1 - C 6 1.98097 -0.68193 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 1.98305 -0.51235 110(v),117(v),32(v),72(v) 106(g),108(g) 5. BD ( 1) C 2 - C 3 1.98097 -0.68193 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 1.98305 -0.51235 108(v),112(v),22(v),42(v) 106(g),110(g) 7. BD ( 1) C 3 - C 4 1.98097 -0.68193 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 -0.23792 107(v),118(v),35(v),65(v) 9. BD ( 1) C 3 - H 9 1.98305 -0.51235 106(v),115(v),32(v),52(v) 110(g),112(g) 10. BD ( 1) C 4 - C 5 1.98097 -0.68193 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 1.98305 -0.51235 110(v),117(v),42(v),62(v) 112(g),115(g) 12. BD ( 1) C 5 - C 6 1.98097 -0.68193 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 -0.23792 107(v),113(v),25(v),55(v) 14. BD ( 1) C 5 - H 11 1.98305 -0.51235 108(v),112(v),52(v),72(v) 115(g),117(g) 15. BD ( 1) C 6 - H 12 1.98305 -0.51235 106(v),115(v),22(v),62(v) 108(g),117(g) 16. CR ( 1) C 1 1.99911 -10.04057 33(v),73(v),110(v),117(v) 111(v),120(v) 17. CR ( 1) C 2 1.99911 -10.04057 23(v),43(v),108(v),112(v) 109(v),114(v) 18. CR ( 1) C 3 1.99911 -10.04057 33(v),53(v),106(v),115(v) 111(v),116(v) 19. CR ( 1) C 4 1.99911 -10.04057 43(v),63(v),110(v),117(v) 114(v),119(v) 20. CR ( 1) C 5 1.99911 -10.04057 53(v),73(v),108(v),112(v) 116(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 1.27866 23. RY*( 2) C 1 0.00273 0.71508 24. RY*( 3) C 1 0.00061 1.93063 25. RY*( 4) C 1 0.00040 0.76551 26. RY*( 5) C 1 0.00023 1.11046 27. RY*( 6) C 1 0.00010 2.42555 28. RY*( 7) C 1 0.00005 3.50288 29. RY*( 8) C 1 0.00001 2.57141 30. RY*( 9) C 1 0.00000 1.79031 31. RY*( 10) C 1 0.00001 2.85281 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 1.93063 35. RY*( 4) C 2 0.00040 0.76551 36. RY*( 5) C 2 0.00023 1.11046 37. RY*( 6) C 2 0.00010 2.42555 38. RY*( 7) C 2 0.00005 3.50288 39. RY*( 8) C 2 0.00001 2.43730 40. RY*( 9) C 2 0.00000 1.79031 41. RY*( 10) C 2 0.00001 2.98692 42. RY*( 1) C 3 0.00482 1.27866 43. RY*( 2) C 3 0.00273 0.71508 44. RY*( 3) C 3 0.00061 1.93063 45. RY*( 4) C 3 0.00040 0.76551 46. RY*( 5) C 3 0.00023 1.11046 47. RY*( 6) C 3 0.00010 2.42555 48. RY*( 7) C 3 0.00005 3.50288 49. RY*( 8) C 3 0.00001 2.43730 50. RY*( 9) C 3 0.00000 1.79031 51. RY*( 10) C 3 0.00001 2.98692 52. RY*( 1) C 4 0.00482 1.27866 53. RY*( 2) C 4 0.00273 0.71508 54. RY*( 3) C 4 0.00061 1.93063 55. RY*( 4) C 4 0.00040 0.76551 56. RY*( 5) C 4 0.00023 1.11046 57. RY*( 6) C 4 0.00010 2.42555 58. RY*( 7) C 4 0.00005 3.50288 59. RY*( 8) C 4 0.00001 2.57141 60. RY*( 9) C 4 0.00000 1.79031 61. RY*( 10) C 4 0.00001 2.85281 62. RY*( 1) C 5 0.00482 1.27866 63. RY*( 2) C 5 0.00273 0.71508 64. RY*( 3) C 5 0.00061 1.93063 65. RY*( 4) C 5 0.00040 0.76551 66. RY*( 5) C 5 0.00023 1.11046 67. RY*( 6) C 5 0.00010 2.42555 68. RY*( 7) C 5 0.00005 3.50288 69. RY*( 8) C 5 0.00001 2.43712 70. RY*( 9) C 5 0.00000 1.79031 71. RY*( 10) C 5 0.00001 2.98709 72. RY*( 1) C 6 0.00482 1.27866 73. RY*( 2) C 6 0.00273 0.71508 74. RY*( 3) C 6 0.00061 1.93063 75. RY*( 4) C 6 0.00040 0.76551 76. RY*( 5) C 6 0.00023 1.11046 77. RY*( 6) C 6 0.00010 2.42555 78. RY*( 7) C 6 0.00005 3.50288 79. RY*( 8) C 6 0.00001 2.43712 80. RY*( 9) C 6 0.00000 1.79031 81. RY*( 10) C 6 0.00001 2.98709 82. RY*( 1) H 7 0.00083 0.57369 83. RY*( 2) H 7 0.00012 2.23655 84. RY*( 3) H 7 0.00006 2.54065 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 2.23655 88. RY*( 3) H 8 0.00006 2.54065 89. RY*( 4) H 8 0.00001 3.02223 90. RY*( 1) H 9 0.00083 0.57369 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 3.02223 94. RY*( 1) H 10 0.00083 0.57369 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 3.02223 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 0.57369 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 0.58819 107. BD*( 2) C 1 - C 2 0.33259 0.04292 118(v),25(g),35(g) 108. BD*( 1) C 1 - C 6 0.01576 0.58819 109. BD*( 1) C 1 - H 7 0.01225 0.48658 110. BD*( 1) C 2 - C 3 0.01576 0.58819 111. BD*( 1) C 2 - H 8 0.01225 0.48658 112. BD*( 1) C 3 - C 4 0.01576 0.58819 113. BD*( 2) C 3 - C 4 0.33259 0.04292 118(v),45(g),55(g) 114. BD*( 1) C 3 - H 9 0.01225 0.48658 115. BD*( 1) C 4 - C 5 0.01576 0.58819 116. BD*( 1) C 4 - H 10 0.01225 0.48658 117. BD*( 1) C 5 - C 6 0.01576 0.58819 118. BD*( 2) C 5 - C 6 0.33259 0.04292 107(v),113(v),65(g),75(g) 119. BD*( 1) C 5 - H 11 0.01225 0.48658 120. BD*( 1) C 6 - H 12 0.01225 0.48658 ------------------------------- Total Lewis 40.77419 ( 97.0814%) Valence non-Lewis 1.16587 ( 2.7759%) Rydberg non-Lewis 0.05994 ( 0.1427%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RB3LYP|6-31G(d,p)|C6H6|HHC16|16-Ma y-2018|0||# opt b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||Ben zene opt||0,1|C,1.2091343178,0.6980940226,0.|C,0.0000000011,1.39618804 71,0.|C,-1.2091343167,0.6980940245,0.|C,-1.2091343178,-0.6980940226,0. |C,-0.0000000011,-1.3961880471,0.|C,1.2091343167,-0.6980940245,0.|H,2. 1496916707,1.2411250625,0.|H,0.0000000019,2.4822501284,0.|H,-2.1496916 688,1.2411250659,0.|H,-2.1496916707,-1.2411250625,0.|H,-0.0000000019,- 2.4822501284,0.|H,2.1496916688,-1.2411250659,0.||Version=EM64W-G09RevD .01|State=1-A1G|HF=-232.2582139|RMSD=5.797e-009|RMSF=8.450e-005|Dipole =0.,0.,0.|Quadrupole=1.749324,1.749324,-3.498648,0.,0.,0.|PG=D06H [3C2 '(H1C1.C1H1)]||@ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 9 minutes 28.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 16 15:59:56 2018.