Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6084. 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 10-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\opb16\2dyearlab\opb_benzene_opt_freq_attempt3.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------- Benzene Optimisation -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 1.39637 0. C -1.20929 0.69819 0. C -1.20929 -0.69819 0. C 0. -1.39637 0. C 1.20929 -0.69819 0. C 1.20929 0.69819 0. H 0. 2.48266 0. H -2.15005 1.24133 0. H -2.15005 -1.24133 0. H 0. -2.48266 0. H 2.15005 -1.24133 0. H 2.15005 1.24133 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.396372 0.000000 2 6 0 -1.209294 0.698186 0.000000 3 6 0 -1.209294 -0.698186 0.000000 4 6 0 0.000000 -1.396372 0.000000 5 6 0 1.209294 -0.698186 0.000000 6 6 0 1.209294 0.698186 0.000000 7 1 0 0.000000 2.482662 0.000000 8 1 0 -2.150049 1.241331 0.000000 9 1 0 -2.150049 -1.241331 0.000000 10 1 0 0.000000 -2.482662 0.000000 11 1 0 2.150049 -1.241331 0.000000 12 1 0 2.150049 1.241331 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396372 0.000000 3 C 2.418587 1.396372 0.000000 4 C 2.792744 2.418587 1.396372 0.000000 5 C 2.418587 2.792744 2.418587 1.396372 0.000000 6 C 1.396372 2.418587 2.792744 2.418587 1.396372 7 H 1.086290 2.155631 3.402967 3.879034 3.402967 8 H 2.155631 1.086290 2.155631 3.402967 3.879034 9 H 3.402967 2.155631 1.086290 2.155631 3.402967 10 H 3.879034 3.402967 2.155631 1.086290 2.155631 11 H 3.402967 3.879034 3.402967 2.155631 1.086290 12 H 2.155631 3.402967 3.879034 3.402967 2.155631 6 7 8 9 10 6 C 0.000000 7 H 2.155631 0.000000 8 H 3.402967 2.482662 0.000000 9 H 3.879034 4.300097 2.482662 0.000000 10 H 3.402967 4.965324 4.300097 2.482662 0.000000 11 H 2.155631 4.300097 4.965324 4.300097 2.482662 12 H 1.086290 2.482662 4.300097 4.965324 4.300097 11 12 11 H 0.000000 12 H 2.482662 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 1.396372 0.000000 2 6 0 1.209294 0.698186 0.000000 3 6 0 1.209294 -0.698186 0.000000 4 6 0 0.000000 -1.396372 0.000000 5 6 0 -1.209294 -0.698186 0.000000 6 6 0 -1.209294 0.698186 0.000000 7 1 0 0.000000 2.482662 0.000000 8 1 0 2.150049 1.241331 0.000000 9 1 0 2.150049 -1.241331 0.000000 10 1 0 0.000000 -2.482662 0.000000 11 1 0 -2.150049 -1.241331 0.000000 12 1 0 -2.150049 1.241331 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6892632 5.6892632 2.8446316 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 203.2372115420 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) (B2G) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (B1U) (A2G) (A2U) (A1G) (E2G) (E2G) (A1G) (E1G) (E1G) (E1U) (E1U) (E2U) (E2U) (B2G) (B1U) (E2G) (E2G) (E1U) (E1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E1G) (E1G) (E2U) (E2U) (E2G) (E2G) (B2U) (A1G) (A1G) (E1U) (E1U) (B1U) (E2G) (E2G) (E2U) (E2U) (B2G) (E1U) (E1U) (E1G) (E1G) (E2G) (E2G) (A2U) (E1G) (E1G) (B2U) (E1U) (E1U) (E2G) (E2G) (B1U) (A2G) (E2U) (E2U) (A1U) (B2G) (E2G) (E2G) (E1U) (E1U) (B1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -232.258214280 A.U. after 11 cycles NFock= 11 Conv=0.41D-09 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 **** Warning!!: The largest alpha MO coefficient is 0.10765641D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=29902410. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.31D-14 1.11D-08 XBig12= 8.69D+01 5.71D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.31D-14 1.11D-08 XBig12= 3.14D+01 1.97D+00. 9 vectors produced by pass 2 Test12= 2.31D-14 1.11D-08 XBig12= 1.60D+00 3.19D-01. 9 vectors produced by pass 3 Test12= 2.31D-14 1.11D-08 XBig12= 2.93D-02 3.91D-02. 9 vectors produced by pass 4 Test12= 2.31D-14 1.11D-08 XBig12= 2.52D-04 4.67D-03. 9 vectors produced by pass 5 Test12= 2.31D-14 1.11D-08 XBig12= 1.79D-06 3.70D-04. 8 vectors produced by pass 6 Test12= 2.31D-14 1.11D-08 XBig12= 8.06D-09 2.14D-05. 5 vectors produced by pass 7 Test12= 2.31D-14 1.11D-08 XBig12= 4.00D-11 1.76D-06. 3 vectors produced by pass 8 Test12= 2.31D-14 1.11D-08 XBig12= 3.45D-13 1.19D-07. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 70 with 9 vectors. Isotropic polarizability for W= 0.000000 55.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (A1G) (E1U) (E1U) (B2G) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A2U) (B1U) (A1G) (A2G) (A1G) (E2G) (E2G) (E1G) (E1G) (E1U) (E1U) (E2U) (E2U) (B2G) (E2G) (E2G) (B1U) (E1U) (E1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E1G) (E1G) (E2U) (E2U) (E2G) (E2G) (A1G) (B2U) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E2U) (E2U) (B2G) (E1U) (E1U) (E1G) (E1G) (E2G) (E2G) (A2U) (B2U) (E1G) (E1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A2G) (E2U) (E2U) (A1U) (B2G) (E2G) (E2G) (E1U) (E1U) (B1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.18800 -10.18774 -10.18774 -10.18719 -10.18719 Alpha occ. eigenvalues -- -10.18692 -0.84669 -0.74000 -0.74000 -0.59736 Alpha occ. eigenvalues -- -0.59736 -0.51787 -0.45820 -0.43850 -0.41653 Alpha occ. eigenvalues -- -0.41653 -0.35994 -0.33961 -0.33961 -0.24689 Alpha occ. eigenvalues -- -0.24689 Alpha virt. eigenvalues -- 0.00263 0.00263 0.09110 0.14510 0.14510 Alpha virt. eigenvalues -- 0.16181 0.18179 0.18179 0.19064 0.30064 Alpha virt. eigenvalues -- 0.30064 0.31812 0.31812 0.46730 0.52698 Alpha virt. eigenvalues -- 0.54811 0.55033 0.56098 0.59185 0.60115 Alpha virt. eigenvalues -- 0.60115 0.60155 0.60155 0.62463 0.62463 Alpha virt. eigenvalues -- 0.66710 0.66710 0.74246 0.81977 0.81977 Alpha virt. eigenvalues -- 0.82615 0.84421 0.84421 0.92452 0.93693 Alpha virt. eigenvalues -- 0.93693 0.95829 1.07888 1.07888 1.12952 Alpha virt. eigenvalues -- 1.12952 1.20163 1.26173 1.30044 1.40665 Alpha virt. eigenvalues -- 1.40665 1.42832 1.42832 1.43145 1.43145 Alpha virt. eigenvalues -- 1.74994 1.75771 1.81459 1.88182 1.92340 Alpha virt. eigenvalues -- 1.92340 1.96892 1.96892 1.97794 1.97794 Alpha virt. eigenvalues -- 2.02374 2.07395 2.07395 2.29632 2.29632 Alpha virt. eigenvalues -- 2.35631 2.35631 2.36681 2.41075 2.41478 Alpha virt. eigenvalues -- 2.41478 2.44330 2.44330 2.49444 2.49444 Alpha virt. eigenvalues -- 2.52561 2.59347 2.60005 2.60005 2.65753 Alpha virt. eigenvalues -- 2.77149 2.81101 2.81101 3.04875 3.04875 Alpha virt. eigenvalues -- 3.19221 3.23475 3.24764 3.24764 3.39409 Alpha virt. eigenvalues -- 3.50862 3.50862 3.95210 4.13030 4.16188 Alpha virt. eigenvalues -- 4.16188 4.43895 4.43895 4.83050 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (E1U)--O (E1U)--O (E2G)--O (E2G)--O Eigenvalues -- -10.18800 -10.18774 -10.18774 -10.18719 -10.18719 1 1 C 1S 0.40513 0.57308 0.00000 0.00000 0.57330 2 2S 0.01974 0.02840 0.00000 0.00000 0.02884 3 2PX 0.00000 0.00000 -0.00030 -0.00023 0.00000 4 2PY 0.00014 0.00000 0.00000 0.00000 -0.00018 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00254 -0.00579 0.00000 0.00000 -0.01154 7 3PX 0.00000 0.00000 0.00150 0.00148 0.00000 8 3PY -0.00035 0.00044 0.00000 0.00000 0.00260 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00403 -0.00554 0.00000 0.00000 -0.00502 11 4YY -0.00391 -0.00544 0.00000 0.00000 -0.00510 12 4ZZ -0.00406 -0.00557 0.00000 0.00000 -0.00543 13 4XY 0.00000 0.00000 0.00004 0.00014 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.40513 0.28654 0.49631 0.49650 -0.28665 17 2S 0.01974 0.01420 0.02459 0.02498 -0.01442 18 2PX 0.00012 0.00013 -0.00008 -0.00008 0.00018 19 2PY 0.00007 -0.00023 0.00013 -0.00018 -0.00013 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00254 -0.00289 -0.00501 -0.00999 0.00577 22 3PX -0.00030 -0.00046 0.00070 0.00158 -0.00177 23 3PY -0.00017 0.00124 -0.00046 0.00177 0.00046 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00394 -0.00276 -0.00472 -0.00445 0.00245 26 4YY -0.00400 -0.00273 -0.00480 -0.00431 0.00261 27 4ZZ -0.00406 -0.00278 -0.00482 -0.00471 0.00272 28 4XY 0.00006 0.00004 0.00003 0.00000 0.00008 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.40513 -0.28654 0.49631 -0.49650 -0.28665 32 2S 0.01974 -0.01420 0.02459 -0.02498 -0.01442 33 2PX 0.00012 -0.00013 -0.00008 0.00008 0.00018 34 2PY -0.00007 -0.00023 -0.00013 -0.00018 0.00013 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00254 0.00289 -0.00501 0.00999 0.00577 37 3PX -0.00030 0.00046 0.00070 -0.00158 -0.00177 38 3PY 0.00017 0.00124 0.00046 0.00177 -0.00046 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00394 0.00276 -0.00472 0.00445 0.00245 41 4YY -0.00400 0.00273 -0.00480 0.00431 0.00261 42 4ZZ -0.00406 0.00278 -0.00482 0.00471 0.00272 43 4XY -0.00006 0.00004 -0.00003 0.00000 -0.00008 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.40513 -0.57308 0.00000 0.00000 0.57330 47 2S 0.01974 -0.02840 0.00000 0.00000 0.02884 48 2PX 0.00000 0.00000 -0.00030 0.00023 0.00000 49 2PY -0.00014 0.00000 0.00000 0.00000 0.00018 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00254 0.00579 0.00000 0.00000 -0.01154 52 3PX 0.00000 0.00000 0.00150 -0.00148 0.00000 53 3PY 0.00035 0.00044 0.00000 0.00000 -0.00260 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00403 0.00554 0.00000 0.00000 -0.00502 56 4YY -0.00391 0.00544 0.00000 0.00000 -0.00510 57 4ZZ -0.00406 0.00557 0.00000 0.00000 -0.00543 58 4XY 0.00000 0.00000 -0.00004 0.00014 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.40513 -0.28654 -0.49631 0.49650 -0.28665 62 2S 0.01974 -0.01420 -0.02459 0.02498 -0.01442 63 2PX -0.00012 0.00013 -0.00008 0.00008 -0.00018 64 2PY -0.00007 -0.00023 0.00013 0.00018 0.00013 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00254 0.00289 0.00501 -0.00999 0.00577 67 3PX 0.00030 -0.00046 0.00070 -0.00158 0.00177 68 3PY 0.00017 0.00124 -0.00046 -0.00177 -0.00046 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00394 0.00276 0.00472 -0.00445 0.00245 71 4YY -0.00400 0.00273 0.00480 -0.00431 0.00261 72 4ZZ -0.00406 0.00278 0.00482 -0.00471 0.00272 73 4XY 0.00006 -0.00004 -0.00003 0.00000 0.00008 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.40513 0.28654 -0.49631 -0.49650 -0.28665 77 2S 0.01974 0.01420 -0.02459 -0.02498 -0.01442 78 2PX -0.00012 -0.00013 -0.00008 -0.00008 -0.00018 79 2PY 0.00007 -0.00023 -0.00013 0.00018 -0.00013 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00254 -0.00289 0.00501 0.00999 0.00577 82 3PX 0.00030 0.00046 0.00070 0.00158 0.00177 83 3PY -0.00017 0.00124 0.00046 -0.00177 0.00046 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00394 -0.00276 0.00472 0.00445 0.00245 86 4YY -0.00400 -0.00273 0.00480 0.00431 0.00261 87 4ZZ 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115 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 116 12 H 1S 0.03803 0.03016 0.01005 0.00000 0.00190 117 2S 0.02566 0.02847 0.00949 0.00000 0.00267 118 3PX 0.00109 -0.00003 0.00025 0.00000 0.00004 119 3PY 0.00036 0.00025 0.00012 0.00000 -0.00005 120 3PZ 0.00000 0.00000 0.00000 0.00112 0.00000 86 87 88 89 90 86 4YY 0.00115 87 4ZZ 0.00010 0.00092 88 4XY 0.00000 0.00000 0.00132 89 4XZ 0.00000 0.00000 0.00000 0.00039 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00060 91 7 H 1S 0.00009 0.00000 0.00005 0.00000 0.00000 92 2S 0.00095 0.00008 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 0.00000 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 0.00000 -0.00001 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 0.00003 0.00000 0.00008 0.00000 0.00000 112 2S -0.00016 0.00008 0.00037 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 -0.00111 -0.00072 0.00268 0.00000 0.00000 117 2S -0.00171 -0.00089 0.00067 0.00000 0.00000 118 3PX -0.00007 -0.00005 0.00005 0.00000 0.00000 119 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00004 -0.00001 91 92 93 94 95 91 7 H 1S 0.22180 92 2S 0.12067 0.17048 93 3PX 0.00000 0.00000 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 -0.00452 -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 -0.00452 -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 0.22180 97 2S 0.12067 0.17048 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 -0.00452 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 0.22180 102 2S 0.12067 0.17048 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 -0.00452 -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 0.22180 107 2S 0.12067 0.17048 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 -0.00452 -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 0.22180 112 2S 0.12067 0.17048 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 -0.00452 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 0.22180 117 2S 0.12067 0.17048 118 3PX 0.00000 0.00000 0.00043 119 3PY 0.00000 0.00000 0.00000 0.00023 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71313 3 2PX 0.76129 4 2PY 0.74547 5 2PZ 0.56281 6 3S 0.50828 7 3PX 0.16470 8 3PY 0.21461 9 3PZ 0.42625 10 4XX 0.00047 11 4YY 0.00086 12 4ZZ -0.02442 13 4XY 0.01089 14 4XZ 0.00610 15 4YZ 0.00209 16 2 C 1S 1.99192 17 2S 0.71313 18 2PX 0.74943 19 2PY 0.75734 20 2PZ 0.56281 21 3S 0.50828 22 3PX 0.20213 23 3PY 0.17718 24 3PZ 0.42625 25 4XX -0.00025 26 4YY -0.00044 27 4ZZ -0.02442 28 4XY 0.01291 29 4XZ 0.00310 30 4YZ 0.00510 31 3 C 1S 1.99192 32 2S 0.71313 33 2PX 0.74943 34 2PY 0.75734 35 2PZ 0.56281 36 3S 0.50828 37 3PX 0.20213 38 3PY 0.17718 39 3PZ 0.42625 40 4XX -0.00025 41 4YY -0.00044 42 4ZZ -0.02442 43 4XY 0.01291 44 4XZ 0.00310 45 4YZ 0.00510 46 4 C 1S 1.99192 47 2S 0.71313 48 2PX 0.76129 49 2PY 0.74547 50 2PZ 0.56281 51 3S 0.50828 52 3PX 0.16470 53 3PY 0.21461 54 3PZ 0.42625 55 4XX 0.00047 56 4YY 0.00086 57 4ZZ -0.02442 58 4XY 0.01089 59 4XZ 0.00610 60 4YZ 0.00209 61 5 C 1S 1.99192 62 2S 0.71313 63 2PX 0.74943 64 2PY 0.75734 65 2PZ 0.56281 66 3S 0.50828 67 3PX 0.20213 68 3PY 0.17718 69 3PZ 0.42625 70 4XX -0.00025 71 4YY -0.00044 72 4ZZ -0.02442 73 4XY 0.01291 74 4XZ 0.00310 75 4YZ 0.00510 76 6 C 1S 1.99192 77 2S 0.71313 78 2PX 0.74943 79 2PY 0.75734 80 2PZ 0.56281 81 3S 0.50828 82 3PX 0.20213 83 3PY 0.17718 84 3PZ 0.42625 85 4XX -0.00025 86 4YY -0.00044 87 4ZZ -0.02442 88 4XY 0.01291 89 4XZ 0.00310 90 4YZ 0.00510 91 7 H 1S 0.53863 92 2S 0.36404 93 3PX 0.00195 94 3PY 0.00818 95 3PZ 0.00274 96 8 H 1S 0.53863 97 2S 0.36404 98 3PX 0.00662 99 3PY 0.00350 100 3PZ 0.00274 101 9 H 1S 0.53863 102 2S 0.36404 103 3PX 0.00662 104 3PY 0.00350 105 3PZ 0.00274 106 10 H 1S 0.53863 107 2S 0.36404 108 3PX 0.00195 109 3PY 0.00818 110 3PZ 0.00274 111 11 H 1S 0.53863 112 2S 0.36404 113 3PX 0.00662 114 3PY 0.00350 115 3PZ 0.00274 116 12 H 1S 0.53863 117 2S 0.36404 118 3PX 0.00662 119 3PY 0.00350 120 3PZ 0.00274 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803326 0.549448 -0.035805 -0.040481 -0.035805 0.549448 2 C 0.549448 4.803326 0.549448 -0.035805 -0.040481 -0.035805 3 C -0.035805 0.549448 4.803326 0.549448 -0.035805 -0.040481 4 C -0.040481 -0.035805 0.549448 4.803326 0.549448 -0.035805 5 C -0.035805 -0.040481 -0.035805 0.549448 4.803326 0.549448 6 C 0.549448 -0.035805 -0.040481 -0.035805 0.549448 4.803326 7 H 0.368536 -0.042227 0.004823 0.000599 0.004823 -0.042227 8 H -0.042227 0.368536 -0.042227 0.004823 0.000599 0.004823 9 H 0.004823 -0.042227 0.368536 -0.042227 0.004823 0.000599 10 H 0.000599 0.004823 -0.042227 0.368536 -0.042227 0.004823 11 H 0.004823 0.000599 0.004823 -0.042227 0.368536 -0.042227 12 H -0.042227 0.004823 0.000599 0.004823 -0.042227 0.368536 7 8 9 10 11 12 1 C 0.368536 -0.042227 0.004823 0.000599 0.004823 -0.042227 2 C -0.042227 0.368536 -0.042227 0.004823 0.000599 0.004823 3 C 0.004823 -0.042227 0.368536 -0.042227 0.004823 0.000599 4 C 0.000599 0.004823 -0.042227 0.368536 -0.042227 0.004823 5 C 0.004823 0.000599 0.004823 -0.042227 0.368536 -0.042227 6 C -0.042227 0.004823 0.000599 0.004823 -0.042227 0.368536 7 H 0.634468 -0.006445 -0.000189 0.000015 -0.000189 -0.006445 8 H -0.006445 0.634468 -0.006445 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006445 0.634468 -0.006445 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006445 0.634468 -0.006445 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006445 0.634468 -0.006445 12 H -0.006445 -0.000189 0.000015 -0.000189 -0.006445 0.634468 Mulliken charges: 1 1 C -0.084457 2 C -0.084457 3 C -0.084457 4 C -0.084457 5 C -0.084457 6 C -0.084457 7 H 0.084457 8 H 0.084457 9 H 0.084457 10 H 0.084457 11 H 0.084457 12 H 0.084457 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 APT charges: 1 1 C -0.015240 2 C -0.015233 3 C -0.015233 4 C -0.015240 5 C -0.015233 6 C -0.015233 7 H 0.015231 8 H 0.015231 9 H 0.015231 10 H 0.015231 11 H 0.015231 12 H 0.015231 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000009 2 C -0.000002 3 C -0.000002 4 C -0.000009 5 C -0.000002 6 C -0.000002 Electronic spatial extent (au): = 458.1817 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= -31.4723 YY= -31.4723 ZZ= -38.5351 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3543 YY= 2.3543 ZZ= -4.7086 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= -270.7431 YYYY= -270.7431 ZZZZ= -39.9053 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2477 XXZZ= -60.4296 YYZZ= -60.4296 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032372115420D+02 E-N=-9.438422656796D+02 KE= 2.299420839761D+02 Symmetry AG KE= 7.407422526941D+01 Symmetry B1G KE= 3.747957381283D+01 Symmetry B2G KE= 2.235058884211D+00 Symmetry B3G KE= 2.235058884211D+00 Symmetry AU KE= 1.968493774205D-16 Symmetry B1U KE= 1.864530320948D+00 Symmetry B2U KE= 7.177581880423D+01 Symmetry B3U KE= 4.027781800028D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -10.188004 15.870347 2 (E1U)--O -10.187739 15.875499 3 (E1U)--O -10.187739 15.875499 4 (E2G)--O -10.187186 15.885375 5 (E2G)--O -10.187186 15.885375 6 (B1U)--O -10.186920 15.893488 7 (A1G)--O -0.846692 1.490296 8 (E1U)--O -0.739998 1.605234 9 (E1U)--O -0.739998 1.605234 10 (E2G)--O -0.597360 1.464379 11 (E2G)--O -0.597360 1.464379 12 (A1G)--O -0.517866 0.936683 13 (B1U)--O -0.458197 1.301832 14 (B2U)--O -0.438503 1.446320 15 (E1U)--O -0.416533 1.211857 16 (E1U)--O -0.416533 1.211857 17 (A2U)--O -0.359936 0.932265 18 (E2G)--O -0.339607 1.390033 19 (E2G)--O -0.339607 1.390033 20 (E1G)--O -0.246892 1.117529 21 (E1G)--O -0.246892 1.117529 22 (E2U)--V 0.002630 1.352461 23 (E2U)--V 0.002630 1.352461 24 (A1G)--V 0.091105 0.909013 25 (E1U)--V 0.145103 0.956921 26 (E1U)--V 0.145103 0.956921 27 (B2G)--V 0.161807 1.640318 28 (E2G)--V 0.181794 1.212870 29 (E2G)--V 0.181794 1.212870 30 (B1U)--V 0.190639 1.131948 31 (E2G)--V 0.300641 1.473187 32 (E2G)--V 0.300641 1.473187 33 (E1U)--V 0.318117 1.525655 34 (E1U)--V 0.318117 1.525655 35 (B2U)--V 0.467297 1.459110 36 (A2U)--V 0.526977 1.993769 37 (B1U)--V 0.548112 2.907743 38 (A1G)--V 0.550333 1.681246 39 (A2G)--V 0.560981 1.936403 40 (A1G)--V 0.591849 1.506246 41 (E2G)--V 0.601147 2.488392 42 (E2G)--V 0.601147 2.488392 43 (E1G)--V 0.601555 2.040186 44 (E1G)--V 0.601555 2.040186 45 (E1U)--V 0.624631 1.981887 46 (E1U)--V 0.624631 1.981887 47 (E2U)--V 0.667100 2.202948 48 (E2U)--V 0.667100 2.202948 49 (B2G)--V 0.742461 2.250109 50 (E2G)--V 0.819768 2.601407 51 (E2G)--V 0.819768 2.601407 52 (B1U)--V 0.826146 2.918511 53 (E1U)--V 0.844209 2.381466 54 (E1U)--V 0.844209 2.381466 55 (A1G)--V 0.924515 2.493001 56 (E1U)--V 0.936932 2.434040 57 (E1U)--V 0.936932 2.434040 58 (A2G)--V 0.958293 2.938540 59 (E2G)--V 1.078877 2.075081 60 (E2G)--V 1.078877 2.075081 61 (E1U)--V 1.129521 2.258356 62 (E1U)--V 1.129521 2.258356 63 (B1U)--V 1.201628 2.357660 64 (B1G)--V 1.261729 2.396383 65 (A2U)--V 1.300438 2.363392 66 (E1G)--V 1.406652 2.491220 67 (E1G)--V 1.406652 2.491220 68 (E2U)--V 1.428324 2.555451 69 (E2U)--V 1.428324 2.555451 70 (E2G)--V 1.431448 2.478826 71 (E2G)--V 1.431448 2.478826 72 (A1G)--V 1.749943 2.893817 73 (B2U)--V 1.757709 3.068438 74 (A1G)--V 1.814591 3.087788 75 (B1U)--V 1.881822 2.983313 76 (E1U)--V 1.923403 3.299073 77 (E1U)--V 1.923403 3.299073 78 (E2G)--V 1.968920 3.307403 79 (E2G)--V 1.968920 3.307403 80 (E2U)--V 1.977940 3.022448 81 (E2U)--V 1.977940 3.022448 82 (B2G)--V 2.023743 2.965924 83 (E1U)--V 2.073955 3.347279 84 (E1U)--V 2.073955 3.347279 85 (E1G)--V 2.296323 3.515296 86 (E1G)--V 2.296323 3.515296 87 (E2G)--V 2.356311 3.484288 88 (E2G)--V 2.356311 3.484288 89 (A2U)--V 2.366808 3.251554 90 (B2U)--V 2.410754 3.271856 91 (E1G)--V 2.414778 3.342605 92 (E1G)--V 2.414778 3.342605 93 (E1U)--V 2.443296 3.813302 94 (E1U)--V 2.443296 3.813302 95 (E2G)--V 2.494440 4.090773 96 (E2G)--V 2.494440 4.090773 97 (B1U)--V 2.525612 3.848405 98 (A2G)--V 2.593470 3.752764 99 (E2U)--V 2.600051 3.593980 100 (E2U)--V 2.600051 3.593980 101 (A1U)--V 2.657532 3.925755 102 (B2G)--V 2.771489 3.825840 103 (E2G)--V 2.811014 4.248699 104 (E2G)--V 2.811014 4.248699 105 (E1U)--V 3.048750 4.436720 106 (E1U)--V 3.048750 4.436720 107 (B1U)--V 3.192208 5.012249 108 (A1G)--V 3.234753 4.848137 109 (E1U)--V 3.247639 4.867929 110 (E1U)--V 3.247639 4.867929 111 (A2G)--V 3.394088 4.945424 112 (E2G)--V 3.508623 5.396158 113 (E2G)--V 3.508623 5.396158 114 (B1U)--V 3.952102 5.924473 115 (A1G)--V 4.130301 10.116236 116 (E1U)--V 4.161876 10.149460 117 (E1U)--V 4.161876 10.149460 118 (E2G)--V 4.438947 9.908785 119 (E2G)--V 4.438947 9.908785 120 (B1U)--V 4.830503 10.081527 Total kinetic energy from orbitals= 2.299420839761D+02 Exact polarizability: 71.794 0.000 71.793 0.000 0.000 21.425 Approx polarizability: 119.460 0.000 119.460 0.000 0.000 32.013 ******************************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 Optimisation 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 -10.04032 2 C 1 S Val( 2S) 0.96410 -0.16560 3 C 1 S Ryd( 3S) 0.00055 1.21808 4 C 1 S Ryd( 4S) 0.00003 4.03461 5 C 1 px Val( 2p) 1.06440 -0.02935 6 C 1 px Ryd( 3p) 0.00435 0.69741 7 C 1 py Val( 2p) 1.19922 -0.04854 8 C 1 py Ryd( 3p) 0.00522 1.12581 9 C 1 pz Val( 2p) 0.99846 -0.09668 10 C 1 pz Ryd( 3p) 0.00061 0.62618 11 C 1 dxy Ryd( 3d) 0.00061 2.45679 12 C 1 dxz Ryd( 3d) 0.00051 1.95245 13 C 1 dyz Ryd( 3d) 0.00030 1.90664 14 C 1 dx2y2 Ryd( 3d) 0.00076 2.58430 15 C 1 dz2 Ryd( 3d) 0.00037 2.35749 16 C 2 S Cor( 1S) 1.99910 -10.04032 17 C 2 S Val( 2S) 0.96410 -0.16560 18 C 2 S Ryd( 3S) 0.00055 1.21808 19 C 2 S Ryd( 4S) 0.00003 4.03461 20 C 2 px Val( 2p) 1.16551 -0.04374 21 C 2 px Ryd( 3p) 0.00500 1.01871 22 C 2 py Val( 2p) 1.09811 -0.03415 23 C 2 py Ryd( 3p) 0.00456 0.80451 24 C 2 pz Val( 2p) 0.99846 -0.09668 25 C 2 pz Ryd( 3p) 0.00061 0.62618 26 C 2 dxy Ryd( 3d) 0.00072 2.55242 27 C 2 dxz Ryd( 3d) 0.00035 1.91810 28 C 2 dyz Ryd( 3d) 0.00046 1.94100 29 C 2 dx2y2 Ryd( 3d) 0.00065 2.48867 30 C 2 dz2 Ryd( 3d) 0.00037 2.35749 31 C 3 S Cor( 1S) 1.99910 -10.04032 32 C 3 S Val( 2S) 0.96410 -0.16560 33 C 3 S Ryd( 3S) 0.00055 1.21808 34 C 3 S Ryd( 4S) 0.00003 4.03461 35 C 3 px Val( 2p) 1.16551 -0.04374 36 C 3 px Ryd( 3p) 0.00500 1.01871 37 C 3 py Val( 2p) 1.09811 -0.03415 38 C 3 py Ryd( 3p) 0.00456 0.80451 39 C 3 pz Val( 2p) 0.99846 -0.09668 40 C 3 pz Ryd( 3p) 0.00061 0.62618 41 C 3 dxy Ryd( 3d) 0.00072 2.55242 42 C 3 dxz Ryd( 3d) 0.00035 1.91810 43 C 3 dyz Ryd( 3d) 0.00046 1.94100 44 C 3 dx2y2 Ryd( 3d) 0.00065 2.48867 45 C 3 dz2 Ryd( 3d) 0.00037 2.35749 46 C 4 S Cor( 1S) 1.99910 -10.04032 47 C 4 S Val( 2S) 0.96410 -0.16560 48 C 4 S Ryd( 3S) 0.00055 1.21808 49 C 4 S Ryd( 4S) 0.00003 4.03461 50 C 4 px Val( 2p) 1.06440 -0.02935 51 C 4 px Ryd( 3p) 0.00435 0.69741 52 C 4 py Val( 2p) 1.19922 -0.04854 53 C 4 py Ryd( 3p) 0.00522 1.12581 54 C 4 pz Val( 2p) 0.99846 -0.09668 55 C 4 pz Ryd( 3p) 0.00061 0.62618 56 C 4 dxy Ryd( 3d) 0.00061 2.45679 57 C 4 dxz Ryd( 3d) 0.00051 1.95245 58 C 4 dyz Ryd( 3d) 0.00030 1.90664 59 C 4 dx2y2 Ryd( 3d) 0.00076 2.58430 60 C 4 dz2 Ryd( 3d) 0.00037 2.35749 61 C 5 S Cor( 1S) 1.99910 -10.04032 62 C 5 S Val( 2S) 0.96410 -0.16560 63 C 5 S Ryd( 3S) 0.00055 1.21808 64 C 5 S Ryd( 4S) 0.00003 4.03461 65 C 5 px Val( 2p) 1.16551 -0.04374 66 C 5 px Ryd( 3p) 0.00500 1.01871 67 C 5 py Val( 2p) 1.09811 -0.03415 68 C 5 py Ryd( 3p) 0.00456 0.80451 69 C 5 pz Val( 2p) 0.99846 -0.09668 70 C 5 pz Ryd( 3p) 0.00061 0.62618 71 C 5 dxy Ryd( 3d) 0.00072 2.55242 72 C 5 dxz Ryd( 3d) 0.00035 1.91810 73 C 5 dyz Ryd( 3d) 0.00046 1.94100 74 C 5 dx2y2 Ryd( 3d) 0.00065 2.48867 75 C 5 dz2 Ryd( 3d) 0.00037 2.35749 76 C 6 S Cor( 1S) 1.99910 -10.04032 77 C 6 S Val( 2S) 0.96410 -0.16560 78 C 6 S Ryd( 3S) 0.00055 1.21808 79 C 6 S Ryd( 4S) 0.00003 4.03461 80 C 6 px Val( 2p) 1.16551 -0.04374 81 C 6 px Ryd( 3p) 0.00500 1.01871 82 C 6 py Val( 2p) 1.09811 -0.03415 83 C 6 py Ryd( 3p) 0.00456 0.80451 84 C 6 pz Val( 2p) 0.99846 -0.09668 85 C 6 pz Ryd( 3p) 0.00061 0.62618 86 C 6 dxy Ryd( 3d) 0.00072 2.55242 87 C 6 dxz Ryd( 3d) 0.00035 1.91810 88 C 6 dyz Ryd( 3d) 0.00046 1.94100 89 C 6 dx2y2 Ryd( 3d) 0.00065 2.48867 90 C 6 dz2 Ryd( 3d) 0.00037 2.35749 91 H 7 S Val( 1S) 0.75998 0.09811 92 H 7 S Ryd( 2S) 0.00083 0.57229 93 H 7 px Ryd( 2p) 0.00006 2.54043 94 H 7 py Ryd( 2p) 0.00042 3.02923 95 H 7 pz Ryd( 2p) 0.00012 2.23639 96 H 8 S Val( 1S) 0.75998 0.09811 97 H 8 S Ryd( 2S) 0.00083 0.57229 98 H 8 px Ryd( 2p) 0.00033 2.90703 99 H 8 py Ryd( 2p) 0.00015 2.66263 100 H 8 pz Ryd( 2p) 0.00012 2.23639 101 H 9 S Val( 1S) 0.75998 0.09811 102 H 9 S Ryd( 2S) 0.00083 0.57229 103 H 9 px Ryd( 2p) 0.00033 2.90703 104 H 9 py Ryd( 2p) 0.00015 2.66263 105 H 9 pz Ryd( 2p) 0.00012 2.23639 106 H 10 S Val( 1S) 0.75998 0.09811 107 H 10 S Ryd( 2S) 0.00083 0.57229 108 H 10 px Ryd( 2p) 0.00006 2.54043 109 H 10 py Ryd( 2p) 0.00042 3.02923 110 H 10 pz Ryd( 2p) 0.00012 2.23639 111 H 11 S Val( 1S) 0.75998 0.09811 112 H 11 S Ryd( 2S) 0.00083 0.57229 113 H 11 px Ryd( 2p) 0.00033 2.90703 114 H 11 py Ryd( 2p) 0.00015 2.66263 115 H 11 pz Ryd( 2p) 0.00012 2.23639 116 H 12 S Val( 1S) 0.75998 0.09811 117 H 12 S Ryd( 2S) 0.00083 0.57229 118 H 12 px Ryd( 2p) 0.00033 2.90703 119 H 12 py Ryd( 2p) 0.00015 2.66263 120 H 12 pz Ryd( 2p) 0.00012 2.23639 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23858 1.99910 4.22617 0.01331 6.23858 C 2 -0.23858 1.99910 4.22617 0.01331 6.23858 C 3 -0.23858 1.99910 4.22617 0.01331 6.23858 C 4 -0.23858 1.99910 4.22617 0.01331 6.23858 C 5 -0.23858 1.99910 4.22617 0.01331 6.23858 C 6 -0.23858 1.99910 4.22617 0.01331 6.23858 H 7 0.23858 0.00000 0.75998 0.00144 0.76142 H 8 0.23858 0.00000 0.75998 0.00144 0.76142 H 9 0.23858 0.00000 0.75998 0.00144 0.76142 H 10 0.23858 0.00000 0.75998 0.00144 0.76142 H 11 0.23858 0.00000 0.75998 0.00144 0.76142 H 12 0.23858 0.00000 0.75998 0.00144 0.76142 ======================================================================= * Total * 0.00000 11.99462 29.91692 0.08846 42.00000 Natural Population -------------------------------------------------------- Core 11.99462 ( 99.9552% of 12) Valence 29.91692 ( 99.7231% of 30) Natural Minimal Basis 41.91154 ( 99.7894% of 42) Natural Rydberg Basis 0.08846 ( 0.2106% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 2 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 3 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 5 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.26)3p( 0.01) H 7 1S( 0.76) H 8 1S( 0.76) H 9 1S( 0.76) H 10 1S( 0.76) H 11 1S( 0.76) H 12 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 38.77582 3.22418 6 12 0 3 3 3 0.44 2(2) 1.90 38.77582 3.22418 6 12 0 3 3 3 0.44 3(1) 1.80 38.77582 3.22418 6 12 0 3 3 3 0.44 4(2) 1.80 38.77582 3.22418 6 12 0 3 3 3 0.44 5(1) 1.70 38.77582 3.22418 6 12 0 3 3 3 0.44 6(2) 1.70 38.77582 3.22418 6 12 0 3 3 3 0.44 7(1) 1.60 40.77434 1.22566 6 15 0 0 0 3 0.44 8(2) 1.60 40.10817 1.89183 6 14 0 1 1 3 0.44 9(3) 1.60 40.77434 1.22566 6 15 0 0 0 3 0.44 10(1) 1.50 40.77434 1.22566 6 15 0 0 0 3 0.44 11(2) 1.50 40.10817 1.89183 6 14 0 1 1 3 0.44 12(3) 1.50 40.77434 1.22566 6 15 0 0 0 3 0.44 13(1) 1.60 40.77434 1.22566 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 28.77970 ( 95.932% of 30) ================== ============================ Total Lewis 40.77434 ( 97.082% of 42) ----------------------------------------------------- Valence non-Lewis 1.16573 ( 2.776% of 42) Rydberg non-Lewis 0.05993 ( 0.143% of 42) ================== ============================ Total non-Lewis 1.22566 ( 2.918% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98098) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.7063 0.0300 -0.3840 0.0193 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.6857 0.0017 0.4197 0.0357 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0096 -0.0109 2. (1.98098) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.7063 -0.0300 -0.3840 0.0193 0.0000 0.0000 0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.6857 -0.0017 0.4197 0.0357 0.0000 0.0000 0.0135 0.0000 0.0000 0.0096 -0.0109 3. (1.66514) 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 -0.0133 0.0000 -0.0096 -0.0170 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 0.0195 -0.0002 0.0000 0.0000 4. (1.98306) 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. (1.98098) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.0206 -0.0317 0.8037 0.0163 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. (1.66514) BD ( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0099 -0.0168 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 -0.0133 0.0000 -0.0099 0.0168 0.0000 0.0000 7. (1.98306) 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 -0.0127 0.4194 -0.0073 0.0000 0.0000 0.0144 0.0000 0.0000 0.0083 -0.0105 ( 37.96%) 0.6161* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0197 -0.0114 0.0000 8. (1.98098) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.6857 0.0017 -0.4197 -0.0357 0.0000 0.0000 0.0135 0.0000 0.0000 0.0096 -0.0109 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.7063 0.0300 0.3840 -0.0193 0.0000 0.0000 0.0151 0.0000 0.0000 0.0069 -0.0109 9. (1.98306) 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 -0.0127 -0.4194 0.0073 0.0000 0.0000 -0.0144 0.0000 0.0000 0.0083 -0.0105 ( 37.96%) 0.6161* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0197 0.0114 0.0000 10. (1.98098) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.7063 -0.0300 0.3840 -0.0193 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.6857 -0.0017 -0.4197 -0.0357 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0096 -0.0109 11. (1.66514) 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 -0.0133 0.0000 -0.0096 0.0170 0.0000 0.0000 ( 50.00%) 0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0195 0.0002 0.0000 0.0000 12. (1.98306) 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 13. (1.98098) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.0206 -0.0317 0.8037 0.0163 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 14. (1.98306) 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 -0.0127 0.4194 -0.0073 0.0000 0.0000 -0.0144 0.0000 0.0000 -0.0083 0.0105 ( 37.96%) 0.6161* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0197 -0.0114 0.0000 15. (1.98306) BD ( 1) C 6 - H 12 ( 62.04%) 0.7876* 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 -0.0127 -0.4194 0.0073 0.0000 0.0000 0.0144 0.0000 0.0000 -0.0083 0.0105 ( 37.96%) 0.6161* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0197 0.0114 0.0000 16. (1.99911) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99911) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99911) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99911) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99911) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99911) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00482) RY*( 1) C 1 s( 0.43%)p99.99( 92.53%)d16.29( 7.03%) 0.0000 -0.0135 0.0633 0.0115 0.0000 0.0000 0.0302 0.9615 0.0000 0.0000 0.0000 0.0000 0.0000 0.2635 0.0305 23. (0.00273) RY*( 2) C 1 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 -0.0395 0.9912 0.0000 0.0000 0.0000 0.0000 0.1261 0.0000 0.0000 0.0000 0.0000 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.59%)d61.88( 98.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1258 0.0000 0.9910 0.0445 0.0000 0.0000 25. (0.00040) RY*( 4) C 1 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 0.1334 -0.3317 0.0000 0.0000 26. (0.00023) RY*( 5) C 1 s( 96.59%)p 0.00( 0.07%)d 0.03( 3.34%) 0.0000 0.0032 0.9770 0.1066 0.0000 0.0000 -0.0200 -0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1791 0.0361 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.64%)d60.10( 98.36%) 28. (0.00005) RY*( 7) C 1 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 29. (0.00001) RY*( 8) C 1 s( 15.14%)p 0.43( 6.49%)d 5.18( 78.36%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.23%)d 7.90( 88.77%) 31. (0.00001) RY*(10) C 1 s( 32.74%)p 0.02( 0.65%)d 2.03( 66.61%) 32. (0.00482) RY*( 1) C 2 s( 0.43%)p99.99( 92.53%)d16.29( 7.03%) 0.0000 -0.0135 0.0633 0.0115 0.0261 0.8327 0.0151 0.4807 0.0000 0.0000 -0.2282 0.0000 0.0000 -0.1317 0.0305 33. (0.00273) RY*( 2) C 2 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 0.0197 -0.4956 -0.0342 0.8584 0.0000 0.0000 0.0631 0.0000 0.0000 -0.1092 0.0000 34. (0.00061) RY*( 3) C 2 s( 0.00%)p 1.00( 1.59%)d61.88( 98.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1258 0.0000 -0.4570 0.8805 0.0000 0.0000 35. (0.00040) RY*( 4) C 2 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 -0.3540 -0.0504 0.0000 0.0000 36. (0.00023) RY*( 5) C 2 s( 96.59%)p 0.00( 0.07%)d 0.03( 3.34%) 0.0000 0.0032 0.9770 0.1066 -0.0173 -0.0147 -0.0100 -0.0085 0.0000 0.0000 0.1551 0.0000 0.0000 0.0895 0.0361 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 1.64%)d60.10( 98.36%) 38. (0.00005) RY*( 7) C 2 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 39. (0.00001) RY*( 8) C 2 s( 6.78%)p 1.05( 7.12%)d12.70( 86.10%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.23%)d 7.90( 88.77%) 41. (0.00001) RY*(10) C 2 s( 41.10%)p 0.00( 0.03%)d 1.43( 58.87%) 42. (0.00482) RY*( 1) C 3 s( 0.43%)p99.99( 92.53%)d16.29( 7.03%) 0.0000 -0.0135 0.0633 0.0115 0.0261 0.8327 -0.0151 -0.4807 0.0000 0.0000 0.2282 0.0000 0.0000 -0.1317 0.0305 43. (0.00273) RY*( 2) C 3 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 -0.0197 0.4956 -0.0342 0.8584 0.0000 0.0000 0.0631 0.0000 0.0000 0.1092 0.0000 44. (0.00061) RY*( 3) C 3 s( 0.00%)p 1.00( 1.59%)d61.88( 98.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1258 0.0000 0.4570 0.8805 0.0000 0.0000 45. (0.00040) RY*( 4) C 3 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 -0.3540 0.0504 0.0000 0.0000 46. (0.00023) RY*( 5) C 3 s( 96.59%)p 0.00( 0.07%)d 0.03( 3.34%) 0.0000 0.0032 0.9770 0.1066 -0.0173 -0.0147 0.0100 0.0085 0.0000 0.0000 -0.1551 0.0000 0.0000 0.0895 0.0361 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.64%)d60.10( 98.36%) 48. (0.00005) RY*( 7) C 3 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 49. (0.00001) RY*( 8) C 3 s( 6.78%)p 1.05( 7.12%)d12.70( 86.10%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.23%)d 7.90( 88.77%) 51. (0.00001) RY*(10) C 3 s( 41.10%)p 0.00( 0.03%)d 1.43( 58.87%) 52. (0.00482) RY*( 1) C 4 s( 0.43%)p99.99( 92.53%)d16.29( 7.03%) 0.0000 -0.0135 0.0633 0.0115 0.0000 0.0000 -0.0302 -0.9615 0.0000 0.0000 0.0000 0.0000 0.0000 0.2635 0.0305 53. (0.00273) RY*( 2) C 4 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 -0.0395 0.9912 0.0000 0.0000 0.0000 0.0000 -0.1261 0.0000 0.0000 0.0000 0.0000 54. (0.00061) RY*( 3) C 4 s( 0.00%)p 1.00( 1.59%)d61.88( 98.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1258 0.0000 0.9910 -0.0445 0.0000 0.0000 55. (0.00040) RY*( 4) C 4 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 0.1334 0.3317 0.0000 0.0000 56. (0.00023) RY*( 5) C 4 s( 96.59%)p 0.00( 0.07%)d 0.03( 3.34%) 0.0000 0.0032 0.9770 0.1066 0.0000 0.0000 0.0200 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1791 0.0361 57. (0.00010) RY*( 6) C 4 s( 0.00%)p 1.00( 1.64%)d60.10( 98.36%) 58. (0.00005) RY*( 7) C 4 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 59. (0.00001) RY*( 8) C 4 s( 15.14%)p 0.43( 6.49%)d 5.18( 78.36%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 11.23%)d 7.90( 88.77%) 61. (0.00001) RY*(10) C 4 s( 32.74%)p 0.02( 0.65%)d 2.03( 66.61%) 62. (0.00482) RY*( 1) C 5 s( 0.43%)p99.99( 92.53%)d16.29( 7.03%) 0.0000 -0.0135 0.0633 0.0115 -0.0261 -0.8327 -0.0151 -0.4807 0.0000 0.0000 -0.2282 0.0000 0.0000 -0.1317 0.0305 63. (0.00273) RY*( 2) C 5 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 0.0197 -0.4956 -0.0342 0.8584 0.0000 0.0000 -0.0631 0.0000 0.0000 0.1092 0.0000 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.59%)d61.88( 98.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1258 0.0000 -0.5340 0.8360 0.0000 0.0000 65. (0.00040) RY*( 4) C 5 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 0.2206 0.2814 0.0000 0.0000 66. (0.00023) RY*( 5) C 5 s( 96.59%)p 0.00( 0.07%)d 0.03( 3.34%) 0.0000 0.0032 0.9770 0.1066 0.0173 0.0147 0.0100 0.0085 0.0000 0.0000 0.1551 0.0000 0.0000 0.0895 0.0361 67. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.64%)d60.10( 98.36%) 68. (0.00005) RY*( 7) C 5 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 69. (0.00001) RY*( 8) C 5 s( 6.79%)p 1.05( 7.12%)d12.68( 86.09%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.23%)d 7.90( 88.77%) 71. (0.00001) RY*(10) C 5 s( 41.09%)p 0.00( 0.03%)d 1.43( 58.88%) 72. (0.00482) RY*( 1) C 6 s( 0.43%)p99.99( 92.53%)d16.29( 7.03%) 0.0000 -0.0135 0.0633 0.0115 -0.0261 -0.8327 0.0151 0.4807 0.0000 0.0000 0.2282 0.0000 0.0000 -0.1317 0.0305 73. (0.00273) RY*( 2) C 6 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 -0.0197 0.4956 -0.0342 0.8584 0.0000 0.0000 -0.0631 0.0000 0.0000 -0.1092 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.59%)d61.88( 98.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1258 0.0000 0.5340 0.8360 0.0000 0.0000 75. (0.00040) RY*( 4) C 6 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 0.2206 -0.2814 0.0000 0.0000 76. (0.00023) RY*( 5) C 6 s( 96.59%)p 0.00( 0.07%)d 0.03( 3.34%) 0.0000 0.0032 0.9770 0.1066 0.0173 0.0147 -0.0100 -0.0085 0.0000 0.0000 -0.1551 0.0000 0.0000 0.0895 0.0361 77. (0.00010) RY*( 6) C 6 s( 0.00%)p 1.00( 1.64%)d60.10( 98.36%) 78. (0.00005) RY*( 7) C 6 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 79. (0.00001) RY*( 8) C 6 s( 6.79%)p 1.05( 7.12%)d12.68( 86.09%) 80. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.23%)d 7.90( 88.77%) 81. (0.00001) RY*(10) C 6 s( 41.09%)p 0.00( 0.03%)d 1.43( 58.88%) 82. (0.00083) RY*( 1) H 7 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0000 -0.0079 0.0000 83. (0.00012) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 84. (0.00006) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 85. (0.00001) RY*( 4) H 7 s( 0.06%)p99.99( 99.94%) 86. (0.00083) RY*( 1) H 8 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0069 -0.0040 0.0000 87. (0.00012) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 88. (0.00006) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 89. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 90. (0.00083) RY*( 1) H 9 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0069 0.0040 0.0000 91. (0.00012) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 92. (0.00006) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 93. (0.00001) RY*( 4) H 9 s( 0.06%)p99.99( 99.94%) 94. (0.00083) RY*( 1) H 10 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0000 0.0079 0.0000 95. (0.00012) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 96. (0.00006) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 97. (0.00001) RY*( 4) H 10 s( 0.06%)p99.99( 99.94%) 98. (0.00083) RY*( 1) H 11 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0069 0.0040 0.0000 99. (0.00012) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 100. (0.00006) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 101. (0.00001) RY*( 4) H 11 s( 0.06%)p99.99( 99.94%) 102. (0.00083) RY*( 1) H 12 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0069 -0.0040 0.0000 103. (0.00012) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 104. (0.00006) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 105. (0.00001) RY*( 4) H 12 s( 0.06%)p99.99( 99.94%) 106. (0.01575) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.7063 0.0300 -0.3840 0.0193 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) -0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.6857 0.0017 0.4197 0.0357 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0096 -0.0109 107. (0.01575) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.7063 -0.0300 -0.3840 0.0193 0.0000 0.0000 0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) -0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.6857 -0.0017 0.4197 0.0357 0.0000 0.0000 0.0135 0.0000 0.0000 0.0096 -0.0109 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 -0.0133 0.0000 -0.0096 -0.0170 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 0.0195 -0.0002 0.0000 0.0000 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. (0.01575) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.0206 -0.0317 0.8037 0.0163 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. (0.33259) 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 -0.0133 0.0000 -0.0099 -0.0168 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 -0.0133 0.0000 -0.0099 0.0168 0.0000 0.0000 112. (0.01225) BD*( 1) C 2 - H 8 ( 37.96%) 0.6161* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 -0.7265 0.0127 -0.4194 0.0073 0.0000 0.0000 -0.0144 0.0000 0.0000 -0.0083 0.0105 ( 62.04%) -0.7876* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0197 0.0114 0.0000 113. (0.01575) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.6857 0.0017 -0.4197 -0.0357 0.0000 0.0000 0.0135 0.0000 0.0000 0.0096 -0.0109 ( 50.00%) -0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.7063 0.0300 0.3840 -0.0193 0.0000 0.0000 0.0151 0.0000 0.0000 0.0069 -0.0109 114. (0.01225) BD*( 1) C 3 - H 9 ( 37.96%) 0.6161* C 3 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 -0.7265 0.0127 0.4194 -0.0073 0.0000 0.0000 0.0144 0.0000 0.0000 -0.0083 0.0105 ( 62.04%) -0.7876* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0197 -0.0114 0.0000 115. (0.01575) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.7063 -0.0300 0.3840 -0.0193 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) -0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.6857 -0.0017 -0.4197 -0.0357 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0096 -0.0109 116. (0.33259) 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 -0.0133 0.0000 -0.0096 0.0170 0.0000 0.0000 ( 50.00%) -0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0195 0.0002 0.0000 0.0000 117. (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 118. (0.01575) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 0.0206 0.0317 -0.8037 -0.0163 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 119. (0.01225) BD*( 1) C 5 - H 11 ( 37.96%) 0.6161* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.7265 0.0127 -0.4194 0.0073 0.0000 0.0000 0.0144 0.0000 0.0000 0.0083 -0.0105 ( 62.04%) -0.7876* 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 0.0127 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 ( 1) C 1 - C 6 90.0 210.0 90.0 206.3 3.7 90.0 33.7 3.7 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 90.0 273.7 3.7 90.0 86.3 3.7 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 90.0 213.7 3.7 90.0 26.3 3.7 10. BD ( 1) C 4 - C 5 90.0 150.0 90.0 153.7 3.7 90.0 326.3 3.7 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 93.7 3.7 90.0 266.3 3.7 108. 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 0.72 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 /107. BD*( 1) C 1 - C 6 2.49 1.27 0.050 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.032 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 2.49 1.27 0.050 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 8 1.13 1.17 0.032 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 9 2.31 1.17 0.046 1. BD ( 1) C 1 - C 2 /120. BD*( 1) C 6 - H 12 2.31 1.17 0.046 2. BD ( 1) C 1 - C 6 / 32. RY*( 1) C 2 0.72 1.96 0.034 2. BD ( 1) C 1 - C 6 / 33. RY*( 2) C 2 1.41 1.40 0.040 2. BD ( 1) C 1 - C 6 / 62. RY*( 1) C 5 0.72 1.96 0.034 2. BD ( 1) C 1 - C 6 / 63. RY*( 2) C 5 1.41 1.40 0.040 2. BD ( 1) C 1 - C 6 /106. BD*( 1) C 1 - C 2 2.49 1.27 0.050 2. BD ( 1) C 1 - C 6 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.032 2. BD ( 1) C 1 - C 6 /112. BD*( 1) C 2 - H 8 2.31 1.17 0.046 2. BD ( 1) C 1 - C 6 /118. BD*( 1) C 5 - C 6 2.49 1.27 0.050 2. BD ( 1) C 1 - C 6 /119. BD*( 1) C 5 - H 11 2.31 1.17 0.046 2. BD ( 1) C 1 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.032 3. BD ( 2) C 1 - C 6 / 35. RY*( 4) C 2 1.48 1.00 0.038 3. BD ( 2) C 1 - C 6 / 65. RY*( 4) C 5 1.48 1.00 0.038 3. BD ( 2) C 1 - C 6 /111. BD*( 2) C 2 - C 3 20.42 0.28 0.068 3. BD ( 2) C 1 - C 6 /116. BD*( 2) C 4 - C 5 20.42 0.28 0.068 4. BD ( 1) C 1 - H 7 / 32. RY*( 1) C 2 1.11 1.79 0.040 4. BD ( 1) C 1 - H 7 / 72. RY*( 1) C 6 1.11 1.79 0.040 4. BD ( 1) C 1 - H 7 /106. BD*( 1) C 1 - C 2 0.78 1.10 0.026 4. BD ( 1) C 1 - H 7 /107. BD*( 1) C 1 - C 6 0.78 1.10 0.026 4. BD ( 1) C 1 - H 7 /110. BD*( 1) C 2 - C 3 3.56 1.10 0.056 4. BD ( 1) C 1 - H 7 /118. BD*( 1) C 5 - C 6 3.56 1.10 0.056 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 0.72 1.96 0.034 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 1.41 1.40 0.040 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 0.72 1.96 0.034 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 1.41 1.40 0.040 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 2.49 1.27 0.050 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 7 2.31 1.17 0.046 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 8 1.13 1.17 0.032 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 2.49 1.27 0.050 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.032 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 4 - H 10 2.31 1.17 0.046 6. BD ( 2) C 2 - C 3 / 25. RY*( 4) C 1 1.48 1.00 0.038 6. BD ( 2) C 2 - C 3 / 55. RY*( 4) C 4 1.48 1.00 0.038 6. BD ( 2) C 2 - C 3 /108. BD*( 2) C 1 - C 6 20.42 0.28 0.068 6. BD ( 2) C 2 - C 3 /116. BD*( 2) C 4 - C 5 20.42 0.28 0.068 7. BD ( 1) C 2 - H 8 / 22. RY*( 1) C 1 1.11 1.79 0.040 7. BD ( 1) C 2 - H 8 / 42. RY*( 1) C 3 1.11 1.79 0.040 7. BD ( 1) C 2 - H 8 /106. BD*( 1) C 1 - C 2 0.78 1.10 0.026 7. BD ( 1) C 2 - H 8 /107. BD*( 1) C 1 - C 6 3.56 1.10 0.056 7. BD ( 1) C 2 - H 8 /110. BD*( 1) C 2 - C 3 0.78 1.10 0.026 7. BD ( 1) C 2 - H 8 /113. BD*( 1) C 3 - C 4 3.56 1.10 0.056 8. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.72 1.96 0.034 8. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.41 1.40 0.040 8. BD ( 1) C 3 - C 4 / 62. RY*( 1) C 5 0.72 1.96 0.034 8. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 5 1.41 1.40 0.040 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - C 3 2.49 1.27 0.050 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 8 2.31 1.17 0.046 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.032 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 2.49 1.27 0.050 8. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - H 10 1.13 1.17 0.032 8. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 11 2.31 1.17 0.046 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 /113. BD*( 1) C 3 - C 4 0.78 1.10 0.026 9. BD ( 1) C 3 - H 9 /115. BD*( 1) C 4 - C 5 3.56 1.10 0.056 10. BD ( 1) C 4 - C 5 / 42. RY*( 1) C 3 0.72 1.96 0.034 10. BD ( 1) C 4 - C 5 / 43. RY*( 2) C 3 1.41 1.40 0.040 10. BD ( 1) C 4 - C 5 / 72. RY*( 1) C 6 0.72 1.96 0.034 10. BD ( 1) C 4 - C 5 / 73. RY*( 2) C 6 1.41 1.40 0.040 10. BD ( 1) C 4 - C 5 /113. BD*( 1) C 3 - C 4 2.49 1.27 0.050 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 9 2.31 1.17 0.046 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 10 1.13 1.17 0.032 10. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - C 6 2.49 1.27 0.050 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.032 10. BD ( 1) C 4 - C 5 /120. BD*( 1) C 6 - H 12 2.31 1.17 0.046 11. BD ( 2) C 4 - C 5 / 45. RY*( 4) C 3 1.48 1.00 0.038 11. BD ( 2) C 4 - C 5 / 75. RY*( 4) C 6 1.48 1.00 0.038 11. BD ( 2) C 4 - C 5 /108. BD*( 2) C 1 - C 6 20.42 0.28 0.068 11. BD ( 2) C 4 - C 5 /111. BD*( 2) C 2 - C 3 20.42 0.28 0.068 12. BD ( 1) C 4 - H 10 / 42. RY*( 1) C 3 1.11 1.79 0.040 12. BD ( 1) C 4 - H 10 / 62. RY*( 1) C 5 1.11 1.79 0.040 12. BD ( 1) C 4 - H 10 /110. BD*( 1) C 2 - C 3 3.56 1.10 0.056 12. BD ( 1) C 4 - H 10 /113. BD*( 1) C 3 - C 4 0.78 1.10 0.026 12. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 0.78 1.10 0.026 12. BD ( 1) C 4 - H 10 /118. BD*( 1) C 5 - C 6 3.56 1.10 0.056 13. BD ( 1) C 5 - C 6 / 22. RY*( 1) C 1 0.72 1.96 0.034 13. BD ( 1) C 5 - C 6 / 23. RY*( 2) C 1 1.41 1.40 0.040 13. BD ( 1) C 5 - C 6 / 52. RY*( 1) C 4 0.72 1.96 0.034 13. BD ( 1) C 5 - C 6 / 53. RY*( 2) C 4 1.41 1.40 0.040 13. BD ( 1) C 5 - C 6 /107. BD*( 1) C 1 - C 6 2.49 1.27 0.050 13. BD ( 1) C 5 - C 6 /109. BD*( 1) C 1 - H 7 2.31 1.17 0.046 13. BD ( 1) C 5 - C 6 /115. BD*( 1) C 4 - C 5 2.49 1.27 0.050 13. BD ( 1) C 5 - C 6 /117. BD*( 1) C 4 - H 10 2.31 1.17 0.046 13. BD ( 1) C 5 - C 6 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.032 13. BD ( 1) C 5 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.032 14. BD ( 1) C 5 - H 11 / 52. RY*( 1) C 4 1.11 1.79 0.040 14. BD ( 1) C 5 - H 11 / 72. RY*( 1) C 6 1.11 1.79 0.040 14. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 6 3.56 1.10 0.056 14. BD ( 1) C 5 - H 11 /113. BD*( 1) C 3 - C 4 3.56 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 /118. BD*( 1) C 5 - C 6 0.78 1.10 0.026 15. BD ( 1) C 6 - H 12 / 22. RY*( 1) C 1 1.11 1.79 0.040 15. BD ( 1) C 6 - H 12 / 62. RY*( 1) C 5 1.11 1.79 0.040 15. BD ( 1) C 6 - H 12 /106. BD*( 1) C 1 - C 2 3.56 1.10 0.056 15. BD ( 1) C 6 - H 12 /107. BD*( 1) C 1 - C 6 0.78 1.10 0.026 15. BD ( 1) C 6 - H 12 /115. BD*( 1) C 4 - C 5 3.56 1.10 0.056 15. BD ( 1) C 6 - H 12 /118. BD*( 1) C 5 - C 6 0.78 1.10 0.026 16. CR ( 1) C 1 / 33. RY*( 2) C 2 1.62 10.76 0.118 16. CR ( 1) C 1 / 73. RY*( 2) C 6 1.62 10.76 0.118 16. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 16. CR ( 1) C 1 /112. BD*( 1) C 2 - H 8 0.66 10.53 0.075 16. CR ( 1) C 1 /118. BD*( 1) C 5 - C 6 0.72 10.63 0.078 16. CR ( 1) C 1 /120. BD*( 1) C 6 - H 12 0.66 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 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.078 17. CR ( 1) C 2 /109. BD*( 1) C 1 - H 7 0.66 10.53 0.075 17. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.078 17. CR ( 1) C 2 /114. BD*( 1) C 3 - H 9 0.66 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 /112. 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 /117. BD*( 1) C 4 - H 10 0.66 10.53 0.075 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.62 10.76 0.118 19. CR ( 1) C 4 / 63. RY*( 2) C 5 1.62 10.76 0.118 19. CR ( 1) C 4 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 19. CR ( 1) C 4 /114. BD*( 1) C 3 - H 9 0.66 10.53 0.075 19. CR ( 1) C 4 /118. BD*( 1) C 5 - C 6 0.72 10.63 0.078 19. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.66 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 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.078 20. CR ( 1) C 5 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.078 20. CR ( 1) C 5 /117. BD*( 1) C 4 - H 10 0.66 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 0.075 108. BD*( 2) C 1 - C 6 / 25. RY*( 4) C 1 1.70 0.72 0.077 108. BD*( 2) C 1 - C 6 / 75. RY*( 4) C 6 1.70 0.72 0.077 111. BD*( 2) C 2 - C 3 / 35. RY*( 4) C 2 1.70 0.72 0.077 111. BD*( 2) C 2 - C 3 / 45. RY*( 4) C 3 1.70 0.72 0.077 116. BD*( 2) C 4 - C 5 / 55. RY*( 4) C 4 1.70 0.72 0.077 116. BD*( 2) C 4 - C 5 / 65. RY*( 4) C 5 1.70 0.72 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H6) 1. BD ( 1) C 1 - C 2 1.98098 -0.68186 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 1.98098 -0.68186 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 1.66514 -0.23790 111(v),116(v),35(v),65(v) 4. BD ( 1) C 1 - H 7 1.98306 -0.51230 110(v),118(v),32(v),72(v) 106(g),107(g) 5. BD ( 1) C 2 - C 3 1.98098 -0.68186 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 1.66514 -0.23790 108(v),116(v),25(v),55(v) 7. BD ( 1) C 2 - H 8 1.98306 -0.51230 107(v),113(v),22(v),42(v) 106(g),110(g) 8. BD ( 1) C 3 - C 4 1.98098 -0.68186 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 1.98306 -0.51230 106(v),115(v),32(v),52(v) 110(g),113(g) 10. BD ( 1) C 4 - C 5 1.98098 -0.68186 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 1.66514 -0.23790 108(v),111(v),45(v),75(v) 12. BD ( 1) C 4 - H 10 1.98306 -0.51230 110(v),118(v),42(v),62(v) 113(g),115(g) 13. BD ( 1) C 5 - C 6 1.98098 -0.68186 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 1.98306 -0.51230 107(v),113(v),52(v),72(v) 115(g),118(g) 15. BD ( 1) C 6 - H 12 1.98306 -0.51230 106(v),115(v),22(v),62(v) 107(g),118(g) 16. CR ( 1) C 1 1.99911 -10.04070 33(v),73(v),110(v),118(v) 112(v),120(v) 17. CR ( 1) C 2 1.99911 -10.04070 23(v),43(v),107(v),113(v) 109(v),114(v) 18. CR ( 1) C 3 1.99911 -10.04070 33(v),53(v),106(v),115(v) 112(v),117(v) 19. CR ( 1) C 4 1.99911 -10.04070 43(v),63(v),110(v),118(v) 114(v),119(v) 20. CR ( 1) C 5 1.99911 -10.04070 53(v),73(v),107(v),113(v) 117(v),120(v) 21. CR ( 1) C 6 1.99911 -10.04070 23(v),63(v),106(v),115(v) 109(v),119(v) 22. RY*( 1) C 1 0.00482 1.27840 23. RY*( 2) C 1 0.00273 0.71503 24. RY*( 3) C 1 0.00061 1.93059 25. RY*( 4) C 1 0.00040 0.76545 26. RY*( 5) C 1 0.00023 1.11018 27. RY*( 6) C 1 0.00010 2.42522 28. RY*( 7) C 1 0.00005 3.50316 29. RY*( 8) C 1 0.00001 2.57088 30. RY*( 9) C 1 0.00000 1.79010 31. RY*( 10) C 1 0.00001 2.85266 32. RY*( 1) C 2 0.00482 1.27840 33. RY*( 2) C 2 0.00273 0.71503 34. RY*( 3) C 2 0.00061 1.93059 35. RY*( 4) C 2 0.00040 0.76545 36. RY*( 5) C 2 0.00023 1.11018 37. RY*( 6) C 2 0.00010 2.42522 38. RY*( 7) C 2 0.00005 3.50316 39. RY*( 8) C 2 0.00001 2.43655 40. RY*( 9) C 2 0.00000 1.79010 41. RY*( 10) C 2 0.00001 2.98700 42. RY*( 1) C 3 0.00482 1.27840 43. RY*( 2) C 3 0.00273 0.71503 44. RY*( 3) C 3 0.00061 1.93059 45. RY*( 4) C 3 0.00040 0.76545 46. RY*( 5) C 3 0.00023 1.11018 47. RY*( 6) C 3 0.00010 2.42522 48. RY*( 7) C 3 0.00005 3.50316 49. RY*( 8) C 3 0.00001 2.43655 50. RY*( 9) C 3 0.00000 1.79010 51. RY*( 10) C 3 0.00001 2.98700 52. RY*( 1) C 4 0.00482 1.27840 53. RY*( 2) C 4 0.00273 0.71503 54. RY*( 3) C 4 0.00061 1.93059 55. RY*( 4) C 4 0.00040 0.76545 56. RY*( 5) C 4 0.00023 1.11018 57. RY*( 6) C 4 0.00010 2.42522 58. RY*( 7) C 4 0.00005 3.50316 59. RY*( 8) C 4 0.00001 2.57088 60. RY*( 9) C 4 0.00000 1.79010 61. RY*( 10) C 4 0.00001 2.85266 62. RY*( 1) C 5 0.00482 1.27840 63. RY*( 2) C 5 0.00273 0.71503 64. RY*( 3) C 5 0.00061 1.93059 65. RY*( 4) C 5 0.00040 0.76545 66. RY*( 5) C 5 0.00023 1.11018 67. RY*( 6) C 5 0.00010 2.42522 68. RY*( 7) C 5 0.00005 3.50316 69. RY*( 8) C 5 0.00001 2.43672 70. RY*( 9) C 5 0.00000 1.79010 71. RY*( 10) C 5 0.00001 2.98682 72. RY*( 1) C 6 0.00482 1.27840 73. RY*( 2) C 6 0.00273 0.71503 74. RY*( 3) C 6 0.00061 1.93059 75. RY*( 4) C 6 0.00040 0.76545 76. RY*( 5) C 6 0.00023 1.11018 77. RY*( 6) C 6 0.00010 2.42522 78. RY*( 7) C 6 0.00005 3.50316 79. RY*( 8) C 6 0.00001 2.43672 80. RY*( 9) C 6 0.00000 1.79010 81. RY*( 10) C 6 0.00001 2.98682 82. RY*( 1) H 7 0.00083 0.57378 83. RY*( 2) H 7 0.00012 2.23639 84. RY*( 3) H 7 0.00006 2.54043 85. RY*( 4) H 7 0.00001 3.02174 86. RY*( 1) H 8 0.00083 0.57378 87. RY*( 2) H 8 0.00012 2.23639 88. RY*( 3) H 8 0.00006 2.54043 89. RY*( 4) H 8 0.00001 3.02174 90. RY*( 1) H 9 0.00083 0.57378 91. RY*( 2) H 9 0.00012 2.23639 92. RY*( 3) H 9 0.00006 2.54043 93. RY*( 4) H 9 0.00001 3.02174 94. RY*( 1) H 10 0.00083 0.57378 95. RY*( 2) H 10 0.00012 2.23639 96. RY*( 3) H 10 0.00006 2.54043 97. RY*( 4) H 10 0.00001 3.02174 98. RY*( 1) H 11 0.00083 0.57378 99. RY*( 2) H 11 0.00012 2.23639 100. RY*( 3) H 11 0.00006 2.54043 101. RY*( 4) H 11 0.00001 3.02174 102. RY*( 1) H 12 0.00083 0.57378 103. RY*( 2) H 12 0.00012 2.23639 104. RY*( 3) H 12 0.00006 2.54043 105. RY*( 4) H 12 0.00001 3.02174 106. BD*( 1) C 1 - C 2 0.01575 0.58791 107. BD*( 1) C 1 - C 6 0.01575 0.58791 108. BD*( 2) C 1 - C 6 0.33259 0.04284 116(v),111(v),25(g),75(g) 109. BD*( 1) C 1 - H 7 0.01225 0.48620 110. BD*( 1) C 2 - C 3 0.01575 0.58791 111. BD*( 2) C 2 - C 3 0.33259 0.04284 116(v),108(v),35(g),45(g) 112. BD*( 1) C 2 - H 8 0.01225 0.48620 113. BD*( 1) C 3 - C 4 0.01575 0.58791 114. BD*( 1) C 3 - H 9 0.01225 0.48620 115. BD*( 1) C 4 - C 5 0.01575 0.58791 116. BD*( 2) C 4 - C 5 0.33259 0.04284 108(v),111(v),55(g),65(g) 117. BD*( 1) C 4 - H 10 0.01225 0.48620 118. BD*( 1) C 5 - C 6 0.01575 0.58791 119. BD*( 1) C 5 - H 11 0.01225 0.48620 120. BD*( 1) C 6 - H 12 0.01225 0.48620 ------------------------------- Total Lewis 40.77434 ( 97.0818%) Valence non-Lewis 1.16573 ( 2.7755%) Rydberg non-Lewis 0.05993 ( 0.1427%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0087 -0.0041 -0.0041 13.4746 13.4746 17.1892 Low frequencies --- 414.4054 414.4054 621.2116 Diagonal vibrational polarizability: 0.2793310 0.2793539 4.1541184 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E2U E2U E2G Frequencies -- 414.4054 414.4054 621.2116 Red. masses -- 2.9387 2.9387 6.0756 Frc consts -- 0.2973 0.2973 1.3814 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.22 0.00 0.00 -0.11 0.05 0.34 0.00 2 6 0.00 0.00 -0.02 0.00 0.00 0.24 -0.14 0.10 0.00 3 6 0.00 0.00 -0.20 0.00 0.00 -0.14 -0.28 0.05 0.00 4 6 0.00 0.00 0.22 0.00 0.00 -0.11 -0.05 -0.34 0.00 5 6 0.00 0.00 -0.02 0.00 0.00 0.24 0.14 -0.10 0.00 6 6 0.00 0.00 -0.20 0.00 0.00 -0.14 0.28 -0.05 0.00 7 1 0.00 0.00 0.47 0.00 0.00 -0.23 -0.07 0.34 0.00 8 1 0.00 0.00 -0.04 0.00 0.00 0.52 0.05 -0.23 0.00 9 1 0.00 0.00 -0.43 0.00 0.00 -0.29 -0.16 0.26 0.00 10 1 0.00 0.00 0.47 0.00 0.00 -0.23 0.07 -0.34 0.00 11 1 0.00 0.00 -0.04 0.00 0.00 0.52 -0.05 0.23 0.00 12 1 0.00 0.00 -0.43 0.00 0.00 -0.29 0.16 -0.26 0.00 4 5 6 E2G A2U B2G Frequencies -- 621.2116 693.5536 718.2144 Red. masses -- 6.0756 1.0848 3.8670 Frc consts -- 1.3814 0.3074 1.1753 IR Inten -- 0.0000 74.2516 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.11 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 0.29 0.20 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 -0.15 0.22 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 -0.15 0.11 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 -0.29 -0.20 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 0.15 -0.22 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 -0.21 -0.11 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 0.33 0.14 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 -0.29 -0.03 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 0.21 0.11 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 -0.33 -0.14 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 0.29 0.03 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 E1G E1G E2U Frequencies -- 864.4979 864.4979 973.9460 Red. masses -- 1.2476 1.2476 1.3600 Frc consts -- 0.5493 0.5493 0.7601 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 -0.02 2 6 0.00 0.00 0.07 0.00 0.00 -0.05 0.00 0.00 -0.08 3 6 0.00 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.10 4 6 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 -0.02 5 6 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 -0.08 6 6 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 0.10 7 1 0.00 0.00 0.07 0.00 0.00 0.57 0.00 0.00 0.10 8 1 0.00 0.00 -0.45 0.00 0.00 0.35 0.00 0.00 0.43 9 1 0.00 0.00 -0.53 0.00 0.00 -0.22 0.00 0.00 -0.53 10 1 0.00 0.00 -0.07 0.00 0.00 -0.57 0.00 0.00 0.10 11 1 0.00 0.00 0.45 0.00 0.00 -0.35 0.00 0.00 0.43 12 1 0.00 0.00 0.53 0.00 0.00 0.22 0.00 0.00 -0.53 10 11 12 E2U B2G B1U Frequencies -- 973.9460 1012.5848 1017.9097 Red. masses -- 1.3600 1.2240 6.5557 Frc consts -- 0.7601 0.7394 4.0021 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 -0.06 0.00 0.29 0.00 2 6 0.00 0.00 0.07 0.00 0.00 0.06 -0.25 -0.15 0.00 3 6 0.00 0.00 0.04 0.00 0.00 -0.06 0.25 -0.15 0.00 4 6 0.00 0.00 -0.10 0.00 0.00 0.06 0.00 0.29 0.00 5 6 0.00 0.00 0.07 0.00 0.00 -0.06 -0.25 -0.15 0.00 6 6 0.00 0.00 0.04 0.00 0.00 0.06 0.25 -0.15 0.00 7 1 0.00 0.00 0.56 0.00 0.00 0.40 0.00 0.29 0.00 8 1 0.00 0.00 -0.37 0.00 0.00 -0.40 -0.25 -0.14 0.00 9 1 0.00 0.00 -0.19 0.00 0.00 0.40 0.25 -0.14 0.00 10 1 0.00 0.00 0.56 0.00 0.00 -0.40 0.00 0.29 0.00 11 1 0.00 0.00 -0.37 0.00 0.00 0.40 -0.25 -0.14 0.00 12 1 0.00 0.00 -0.19 0.00 0.00 -0.40 0.25 -0.14 0.00 13 14 15 A1G E1U E1U Frequencies -- 1019.4423 1066.6359 1066.6359 Red. masses -- 6.0153 1.6871 1.6871 Frc consts -- 3.6832 1.1309 1.1309 IR Inten -- 0.0000 3.3730 3.3723 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.28 0.00 -0.04 0.10 0.00 -0.07 -0.06 0.00 2 6 0.24 0.14 0.00 0.11 0.02 0.00 0.01 0.09 0.00 3 6 0.24 -0.14 0.00 -0.04 -0.07 0.00 0.10 -0.06 0.00 4 6 0.00 -0.28 0.00 -0.04 0.10 0.00 -0.07 -0.06 0.00 5 6 -0.24 -0.14 0.00 0.11 0.02 0.00 0.01 0.09 0.00 6 6 -0.24 0.14 0.00 -0.04 -0.07 0.00 0.10 -0.06 0.00 7 1 0.00 0.30 0.00 -0.28 0.11 0.00 -0.47 -0.06 0.00 8 1 0.26 0.15 0.00 0.23 -0.18 0.00 -0.18 0.44 0.00 9 1 0.26 -0.15 0.00 -0.27 -0.47 0.00 0.11 -0.06 0.00 10 1 0.00 -0.30 0.00 -0.28 0.11 0.00 -0.47 -0.06 0.00 11 1 -0.26 -0.15 0.00 0.23 -0.18 0.00 -0.18 0.44 0.00 12 1 -0.26 0.15 0.00 -0.27 -0.47 0.00 0.11 -0.06 0.00 16 17 18 B2U E2G E2G Frequencies -- 1179.6886 1202.5884 1202.5884 Red. masses -- 1.0811 1.1346 1.1346 Frc consts -- 0.8865 0.9668 0.9668 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 2 6 -0.02 0.03 0.00 0.02 -0.03 0.00 -0.02 0.04 0.00 3 6 -0.02 -0.03 0.00 0.03 0.05 0.00 0.00 0.01 0.00 4 6 0.03 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 5 6 -0.02 0.03 0.00 -0.02 0.03 0.00 0.02 -0.04 0.00 6 6 -0.02 -0.03 0.00 -0.03 -0.05 0.00 0.00 -0.01 0.00 7 1 0.41 0.00 0.00 0.23 0.00 0.00 0.53 0.00 0.00 8 1 -0.20 0.35 0.00 0.17 -0.30 0.00 -0.23 0.40 0.00 9 1 -0.20 -0.35 0.00 0.29 0.49 0.00 0.03 0.06 0.00 10 1 0.41 0.00 0.00 -0.23 0.00 0.00 -0.53 0.00 0.00 11 1 -0.20 0.35 0.00 -0.17 0.30 0.00 0.23 -0.40 0.00 12 1 -0.20 -0.35 0.00 -0.29 -0.49 0.00 -0.03 -0.06 0.00 19 20 21 B2U A2G E1U Frequencies -- 1355.3519 1380.9105 1524.6205 Red. masses -- 6.6404 1.2476 2.0339 Frc consts -- 7.1870 1.4017 2.7855 IR Inten -- 0.0000 0.0000 6.6437 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.00 0.00 -0.06 0.00 0.00 0.05 -0.09 0.00 2 6 -0.15 0.25 0.00 -0.03 0.05 0.00 -0.11 0.05 0.00 3 6 -0.15 -0.25 0.00 0.03 0.05 0.00 0.09 0.12 0.00 4 6 0.29 0.00 0.00 0.06 0.00 0.00 0.05 -0.09 0.00 5 6 -0.15 0.25 0.00 0.03 -0.05 0.00 -0.11 0.05 0.00 6 6 -0.15 -0.25 0.00 -0.03 -0.05 0.00 0.09 0.12 0.00 7 1 -0.29 0.00 0.00 0.40 0.00 0.00 -0.18 -0.11 0.00 8 1 0.14 -0.25 0.00 0.20 -0.35 0.00 0.10 -0.35 0.00 9 1 0.14 0.25 0.00 -0.20 -0.35 0.00 -0.24 -0.47 0.00 10 1 -0.29 0.00 0.00 -0.40 0.00 0.00 -0.18 -0.11 0.00 11 1 0.14 -0.25 0.00 -0.20 0.35 0.00 0.10 -0.35 0.00 12 1 0.14 0.25 0.00 0.20 0.35 0.00 -0.24 -0.47 0.00 22 23 24 E1U E2G E2G Frequencies -- 1524.6205 1652.6903 1652.6903 Red. masses -- 2.0339 5.3846 5.3846 Frc consts -- 2.7855 8.6654 8.6654 IR Inten -- 6.6435 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.03 0.00 0.33 0.01 0.00 -0.03 0.15 0.00 2 6 0.00 0.13 0.00 -0.19 0.05 0.00 0.10 -0.29 0.00 3 6 0.07 -0.07 0.00 0.20 0.10 0.00 0.06 0.28 0.00 4 6 -0.14 -0.03 0.00 -0.33 -0.01 0.00 0.03 -0.15 0.00 5 6 0.00 0.13 0.00 0.19 -0.05 0.00 -0.10 0.29 0.00 6 6 0.07 -0.07 0.00 -0.20 -0.10 0.00 -0.06 -0.28 0.00 7 1 0.51 -0.04 0.00 -0.41 0.02 0.00 0.04 0.17 0.00 8 1 0.27 -0.31 0.00 -0.04 -0.23 0.00 -0.25 0.29 0.00 9 1 0.15 0.03 0.00 0.00 -0.28 0.00 -0.25 -0.25 0.00 10 1 0.51 -0.04 0.00 0.41 -0.02 0.00 -0.04 -0.17 0.00 11 1 0.27 -0.31 0.00 0.04 0.23 0.00 0.25 -0.29 0.00 12 1 0.15 0.03 0.00 0.00 0.28 0.00 0.25 0.25 0.00 25 26 27 B1U E2G E2G Frequencies -- 3173.1978 3182.7639 3182.7639 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4273 6.4912 6.4912 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 2 6 0.03 0.02 0.00 0.03 0.02 0.00 -0.03 -0.02 0.00 3 6 -0.03 0.02 0.00 0.01 -0.01 0.00 0.04 -0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 0.02 0.00 5 6 0.03 0.02 0.00 -0.03 -0.02 0.00 0.03 0.02 0.00 6 6 -0.03 0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.00 7 1 0.00 0.41 0.00 0.00 0.55 0.00 0.00 0.18 0.00 8 1 -0.35 -0.20 0.00 -0.37 -0.22 0.00 0.33 0.19 0.00 9 1 0.35 -0.20 0.00 -0.10 0.06 0.00 -0.49 0.28 0.00 10 1 0.00 0.41 0.00 0.00 -0.55 0.00 0.00 -0.18 0.00 11 1 -0.35 -0.20 0.00 0.37 0.22 0.00 -0.33 -0.19 0.00 12 1 0.35 -0.20 0.00 0.10 -0.06 0.00 0.49 -0.28 0.00 28 29 30 E1U E1U A1G Frequencies -- 3198.4349 3198.4349 3209.0228 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.6017 6.6017 6.6723 IR Inten -- 46.6220 46.6264 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 2 6 0.03 0.02 0.00 0.03 0.02 0.00 -0.03 -0.02 0.00 3 6 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.03 0.02 0.00 4 6 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 5 6 0.03 0.02 0.00 0.03 0.02 0.00 0.03 0.02 0.00 6 6 -0.01 0.00 0.00 0.04 -0.03 0.00 0.03 -0.02 0.00 7 1 0.00 -0.55 0.00 0.00 0.18 0.00 0.00 0.41 0.00 8 1 -0.37 -0.21 0.00 -0.33 -0.19 0.00 0.35 0.20 0.00 9 1 0.10 -0.05 0.00 -0.49 0.28 0.00 0.35 -0.20 0.00 10 1 0.00 -0.55 0.00 0.00 0.18 0.00 0.00 -0.41 0.00 11 1 -0.37 -0.21 0.00 -0.33 -0.19 0.00 -0.35 -0.20 0.00 12 1 0.10 -0.05 0.00 -0.49 0.28 0.00 -0.35 0.20 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 78.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 317.21879 317.21879 634.43759 X 0.84136 0.54048 0.00000 Y -0.54048 0.84136 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.27304 0.27304 0.13652 Rotational constants (GHZ): 5.68926 5.68926 2.84463 Zero-point vibrational energy 264156.2 (Joules/Mol) 63.13484 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 596.24 596.24 893.78 893.78 997.87 (Kelvin) 1033.35 1243.82 1243.82 1401.29 1401.29 1456.88 1464.54 1466.75 1534.65 1534.65 1697.31 1730.25 1730.25 1950.05 1986.82 2193.59 2193.59 2377.85 2377.85 4565.52 4579.28 4579.28 4601.83 4601.83 4617.06 Zero-point correction= 0.100612 (Hartree/Particle) Thermal correction to Energy= 0.105001 Thermal correction to Enthalpy= 0.105946 Thermal correction to Gibbs Free Energy= 0.075496 Sum of electronic and zero-point Energies= -232.157603 Sum of electronic and thermal Energies= -232.153213 Sum of electronic and thermal Enthalpies= -232.152269 Sum of electronic and thermal Free Energies= -232.182719 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.889 17.148 64.088 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 20.722 Vibrational 64.112 11.186 4.387 Vibration 1 0.778 1.439 0.911 Vibration 2 0.778 1.439 0.911 Q Log10(Q) Ln(Q) Total Bot 0.188171D-34 -34.725447 -79.958296 Total V=0 0.356993D+12 11.552660 26.600983 Vib (Bot) 0.921182D-46 -46.035654 -106.001011 Vib (Bot) 1 0.425519D+00 -0.371081 -0.854446 Vib (Bot) 2 0.425519D+00 -0.371081 -0.854446 Vib (V=0) 0.174764D+01 0.242452 0.558267 Vib (V=0) 1 0.115656D+01 0.063167 0.145447 Vib (V=0) 2 0.115656D+01 0.063167 0.145447 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.753735D+04 3.877219 8.927626 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000082419 0.000000000 2 6 0.000071377 -0.000041210 0.000000000 3 6 0.000071377 0.000041210 0.000000000 4 6 0.000000000 0.000082419 0.000000000 5 6 -0.000071377 0.000041210 0.000000000 6 6 -0.000071377 -0.000041210 0.000000000 7 1 0.000000000 0.000039853 0.000000000 8 1 -0.000034513 0.000019926 0.000000000 9 1 -0.000034513 -0.000019926 0.000000000 10 1 0.000000000 -0.000039853 0.000000000 11 1 0.000034513 -0.000019926 0.000000000 12 1 0.000034513 0.000019926 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082419 RMS 0.000037375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01479 0.01479 0.02877 0.03252 0.05074 Eigenvalues --- 0.05074 0.05403 0.06392 0.06392 0.07751 Eigenvalues --- 0.07751 0.10398 0.10398 0.17869 0.19010 Eigenvalues --- 0.19073 0.19073 0.19751 0.28171 0.39402 Eigenvalues --- 0.39402 0.68031 0.68031 0.81956 0.95058 Eigenvalues --- 1.03735 1.11279 1.11279 1.29052 1.29052 Angle between quadratic step and forces= 7.59 degrees. ClnCor: largest displacement from symmetrization is 1.10D-12 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 11. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 2.63876 -0.00008 0.00000 -0.00008 -0.00008 2.63868 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -2.28523 0.00007 0.00000 0.00007 0.00007 -2.28516 Y2 1.31938 -0.00004 0.00000 -0.00004 -0.00004 1.31934 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -2.28523 0.00007 0.00000 0.00007 0.00007 -2.28516 Y3 -1.31938 0.00004 0.00000 0.00004 0.00004 -1.31934 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.63876 0.00008 0.00000 0.00008 0.00008 -2.63868 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 2.28523 -0.00007 0.00000 -0.00007 -0.00007 2.28516 Y5 -1.31938 0.00004 0.00000 0.00004 0.00004 -1.31934 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 2.28523 -0.00007 0.00000 -0.00007 -0.00007 2.28516 Y6 1.31938 -0.00004 0.00000 -0.00004 -0.00004 1.31934 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 4.69155 0.00004 0.00000 0.00003 0.00003 4.69158 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -4.06300 -0.00003 0.00000 -0.00002 -0.00002 -4.06303 Y8 2.34578 0.00002 0.00000 0.00001 0.00001 2.34579 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -4.06300 -0.00003 0.00000 -0.00002 -0.00002 -4.06303 Y9 -2.34578 -0.00002 0.00000 -0.00001 -0.00001 -2.34579 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 -4.69155 -0.00004 0.00000 -0.00003 -0.00003 -4.69158 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 4.06300 0.00003 0.00000 0.00002 0.00002 4.06303 Y11 -2.34578 -0.00002 0.00000 -0.00001 -0.00001 -2.34579 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 4.06300 0.00003 0.00000 0.00002 0.00002 4.06303 Y12 2.34578 0.00002 0.00000 0.00001 0.00001 2.34579 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000085 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-2.432852D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-132|Freq|RB3LYP|6-31G(d,p)|C6H6|OPB16|10-Ma y-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||Be nzene Optimisation||0,1|C,-0.0000000012,1.39637211,0.|C,-1.209293721,0 .6981860539,0.|C,-1.2092937198,-0.6981860561,0.|C,0.0000000012,-1.3963 7211,0.|C,1.209293721,-0.6981860539,0.|C,1.2092937198,0.6981860561,0.| H,-0.0000000022,2.48266219,0.|H,-2.1500485267,1.2413310931,0.|H,-2.150 0485244,-1.2413310969,0.|H,0.0000000022,-2.48266219,0.|H,2.1500485267, -1.2413310931,0.|H,2.1500485244,1.2413310969,0.||Version=EM64W-G09RevD .01|State=1-A1G|HF=-232.2582143|RMSD=4.052e-010|RMSF=3.737e-005|ZeroPo int=0.1006118|Thermal=0.1050014|Dipole=0.,0.,0.|DipoleDeriv=-0.0675265 ,0.,0.,0.,0.1304436,0.,0.,0.,-0.108638,0.0809679,-0.0857314,0.,-0.0857 415,-0.018026,0.,0.,0.,-0.1086411,0.0809679,0.0857314,0.,0.0857415,-0. 018026,0.,0.,0.,-0.1086411,-0.0675265,0.,0.,0.,0.1304436,0.,0.,0.,-0.1 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03451,-0.00001993,0.|||@ THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS. Job cpu time: 0 days 0 hours 2 minutes 28.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 16:04:23 2018.