Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6692. 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 11-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mc4716\Desktop\Comp Lab Year 2\Benzene\MC_benzene_freq .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 freq ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 1.39624 0. C 1.20918 0.69812 0. C 1.20918 -0.69812 0. C 0. -1.39624 0. C -1.20918 -0.69812 0. C -1.20918 0.69812 0. H 0. 2.48262 0. H 2.15001 1.24131 0. H 2.15001 -1.24131 0. H 0. -2.48262 0. H -2.15001 -1.24131 0. H -2.15001 1.24131 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 1.396240 0.000000 2 6 0 1.209180 0.698120 0.000000 3 6 0 1.209180 -0.698120 0.000000 4 6 0 0.000000 -1.396240 0.000000 5 6 0 -1.209180 -0.698120 0.000000 6 6 0 -1.209180 0.698120 0.000000 7 1 0 0.000000 2.482618 0.000000 8 1 0 2.150010 1.241309 0.000000 9 1 0 2.150010 -1.241309 0.000000 10 1 0 0.000000 -2.482618 0.000000 11 1 0 -2.150010 -1.241309 0.000000 12 1 0 -2.150010 1.241309 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396241 0.000000 3 C 2.418359 1.396240 0.000000 4 C 2.792480 2.418359 1.396241 0.000000 5 C 2.418359 2.792481 2.418360 1.396241 0.000000 6 C 1.396241 2.418360 2.792481 2.418359 1.396240 7 H 1.086378 2.155586 3.402824 3.878858 3.402824 8 H 2.155585 1.086377 2.155585 3.402823 3.878858 9 H 3.402823 2.155585 1.086377 2.155585 3.402824 10 H 3.878858 3.402824 2.155586 1.086378 2.155586 11 H 3.402823 3.878858 3.402824 2.155585 1.086377 12 H 2.155585 3.402824 3.878858 3.402823 2.155585 6 7 8 9 10 6 C 0.000000 7 H 2.155586 0.000000 8 H 3.402824 2.482618 0.000000 9 H 3.878858 4.300020 2.482618 0.000000 10 H 3.402824 4.965236 4.300020 2.482618 0.000000 11 H 2.155585 4.300020 4.965236 4.300020 2.482618 12 H 1.086377 2.482618 4.300020 4.965236 4.300020 11 12 11 H 0.000000 12 H 2.482618 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 1.396240 0.000000 2 6 0 1.209179 0.698120 0.000000 3 6 0 1.209179 -0.698120 0.000000 4 6 0 0.000000 -1.396240 0.000000 5 6 0 -1.209179 -0.698120 0.000000 6 6 0 -1.209179 0.698120 0.000000 7 1 0 0.000000 2.482618 0.000000 8 1 0 2.150010 1.241309 0.000000 9 1 0 2.150010 -1.241309 0.000000 10 1 0 0.000000 -2.482618 0.000000 11 1 0 -2.150010 -1.241309 0.000000 12 1 0 -2.150010 1.241309 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6901565 5.6901565 2.8450782 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 203.2510608545 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) = -232.258214260 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 0.10771563D+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 5.70D+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= 1.78D-06 3.69D-04. 8 vectors produced by pass 6 Test12= 2.31D-14 1.11D-08 XBig12= 8.05D-09 2.14D-05. 5 vectors produced by pass 7 Test12= 2.31D-14 1.11D-08 XBig12= 3.99D-11 1.76D-06. 3 vectors produced by pass 8 Test12= 2.31D-14 1.11D-08 XBig12= 3.44D-13 1.19D-07. InvSVY: IOpt=1 It= 1 EMax= 6.53D-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 -- -10.18798 -10.18772 -10.18772 -10.18716 -10.18716 Alpha occ. eigenvalues -- -10.18690 -0.84676 -0.74002 -0.74002 -0.59736 Alpha occ. eigenvalues -- -0.59736 -0.51788 -0.45814 -0.43854 -0.41653 Alpha occ. eigenvalues -- -0.41653 -0.35998 -0.33959 -0.33959 -0.24691 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00266 0.00266 0.09107 0.14508 0.14508 Alpha virt. eigenvalues -- 0.16187 0.18181 0.18181 0.19064 0.30068 Alpha virt. eigenvalues -- 0.30068 0.31819 0.31819 0.46726 0.52696 Alpha virt. eigenvalues -- 0.54825 0.55037 0.56111 0.59186 0.60121 Alpha virt. eigenvalues -- 0.60121 0.60154 0.60154 0.62464 0.62464 Alpha virt. eigenvalues -- 0.66711 0.66711 0.74248 0.81971 0.81971 Alpha virt. eigenvalues -- 0.82617 0.84413 0.84413 0.92446 0.93698 Alpha virt. eigenvalues -- 0.93698 0.95839 1.07893 1.07893 1.12960 Alpha virt. eigenvalues -- 1.12960 1.20172 1.26172 1.30040 1.40668 Alpha virt. eigenvalues -- 1.40668 1.42837 1.42837 1.43146 1.43146 Alpha virt. eigenvalues -- 1.74986 1.75784 1.81459 1.88191 1.92334 Alpha virt. eigenvalues -- 1.92334 1.96911 1.96911 1.97802 1.97802 Alpha virt. eigenvalues -- 2.02386 2.07414 2.07414 2.29645 2.29645 Alpha virt. eigenvalues -- 2.35634 2.35634 2.36671 2.41073 2.41469 Alpha virt. eigenvalues -- 2.41469 2.44336 2.44336 2.49444 2.49444 Alpha virt. eigenvalues -- 2.52553 2.59357 2.60000 2.60000 2.65779 Alpha virt. eigenvalues -- 2.77150 2.81113 2.81113 3.04879 3.04879 Alpha virt. eigenvalues -- 3.19235 3.23455 3.24745 3.24745 3.39413 Alpha virt. eigenvalues -- 3.50856 3.50856 3.95228 4.13044 4.16190 Alpha virt. eigenvalues -- 4.16190 4.43899 4.43899 4.83065 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (E1U)--O (E1U)--O (E2G)--O (E2G)--O Eigenvalues -- -10.18798 -10.18772 -10.18772 -10.18716 -10.18716 1 1 C 1S 0.40513 0.57308 0.00000 0.57330 0.00000 2 2S 0.01974 0.02840 0.00000 0.02884 0.00000 3 2PX 0.00000 0.00000 -0.00030 0.00000 -0.00023 4 2PY 0.00014 0.00000 0.00000 -0.00018 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00254 -0.00579 0.00000 -0.01154 0.00000 7 3PX 0.00000 0.00000 0.00150 0.00000 0.00148 8 3PY -0.00035 0.00044 0.00000 0.00260 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00403 -0.00554 0.00000 -0.00502 0.00000 11 4YY -0.00391 -0.00544 0.00000 -0.00510 0.00000 12 4ZZ -0.00406 -0.00557 0.00000 -0.00543 0.00000 13 4XY 0.00000 0.00000 0.00004 0.00000 0.00014 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.40513 0.28654 0.49631 -0.28665 0.49650 17 2S 0.01974 0.01420 0.02459 -0.01442 0.02498 18 2PX 0.00012 0.00013 -0.00008 0.00018 -0.00008 19 2PY 0.00007 -0.00023 0.00013 -0.00013 -0.00018 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00254 -0.00289 -0.00501 0.00577 -0.01000 22 3PX -0.00030 -0.00046 0.00070 -0.00177 0.00158 23 3PY -0.00017 0.00124 -0.00046 0.00046 0.00177 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00394 -0.00276 -0.00472 0.00245 -0.00445 26 4YY -0.00400 -0.00273 -0.00480 0.00261 -0.00431 27 4ZZ -0.00406 -0.00278 -0.00482 0.00272 -0.00471 28 4XY 0.00006 0.00004 0.00003 0.00008 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.40513 -0.28654 0.49631 -0.28665 -0.49650 32 2S 0.01974 -0.01420 0.02459 -0.01442 -0.02498 33 2PX 0.00012 -0.00013 -0.00008 0.00018 0.00008 34 2PY -0.00007 -0.00023 -0.00013 0.00013 -0.00018 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00254 0.00289 -0.00501 0.00577 0.01000 37 3PX -0.00030 0.00046 0.00070 -0.00177 -0.00158 38 3PY 0.00017 0.00124 0.00046 -0.00046 0.00177 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00394 0.00276 -0.00472 0.00245 0.00445 41 4YY -0.00400 0.00273 -0.00480 0.00261 0.00431 42 4ZZ -0.00406 0.00278 -0.00482 0.00272 0.00471 43 4XY -0.00006 0.00004 -0.00003 -0.00008 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.40513 -0.57308 0.00000 0.57330 0.00000 47 2S 0.01974 -0.02840 0.00000 0.02884 0.00000 48 2PX 0.00000 0.00000 -0.00030 0.00000 0.00023 49 2PY -0.00014 0.00000 0.00000 0.00018 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00254 0.00579 0.00000 -0.01154 0.00000 52 3PX 0.00000 0.00000 0.00150 0.00000 -0.00148 53 3PY 0.00035 0.00044 0.00000 -0.00260 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00403 0.00554 0.00000 -0.00502 0.00000 56 4YY -0.00391 0.00544 0.00000 -0.00510 0.00000 57 4ZZ -0.00406 0.00557 0.00000 -0.00543 0.00000 58 4XY 0.00000 0.00000 -0.00004 0.00000 0.00014 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.40513 -0.28654 -0.49631 -0.28665 0.49650 62 2S 0.01974 -0.01420 -0.02459 -0.01442 0.02498 63 2PX -0.00012 0.00013 -0.00008 -0.00018 0.00008 64 2PY -0.00007 -0.00023 0.00013 0.00013 0.00018 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00254 0.00289 0.00501 0.00577 -0.01000 67 3PX 0.00030 -0.00046 0.00070 0.00177 -0.00158 68 3PY 0.00017 0.00124 -0.00046 -0.00046 -0.00177 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00394 0.00276 0.00472 0.00245 -0.00445 71 4YY -0.00400 0.00273 0.00480 0.00261 -0.00431 72 4ZZ -0.00406 0.00278 0.00482 0.00272 -0.00471 73 4XY 0.00006 -0.00004 -0.00003 0.00008 0.00000 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 -0.28665 -0.49650 77 2S 0.01974 0.01420 -0.02459 -0.01442 -0.02498 78 2PX -0.00012 -0.00013 -0.00008 -0.00018 -0.00008 79 2PY 0.00007 -0.00023 -0.00013 -0.00013 0.00018 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00254 -0.00289 0.00501 0.00577 0.01000 82 3PX 0.00030 0.00046 0.00070 0.00177 0.00158 83 3PY -0.00017 0.00124 0.00046 0.00046 -0.00177 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00394 -0.00276 0.00472 0.00245 0.00445 86 4YY -0.00400 -0.00273 0.00480 0.00261 0.00431 87 4ZZ -0.00406 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115 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 116 12 H 1S 0.03803 0.03017 0.01006 0.00000 0.00190 117 2S 0.02567 0.02848 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 0.00012 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 0.22179 92 2S 0.12067 0.17050 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 -0.00453 -0.00004 -0.00001 0.00000 98 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00002 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 117 2S -0.00090 -0.00453 -0.00004 -0.00001 0.00000 118 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 8 H 1S 0.22179 97 2S 0.12067 0.17050 98 3PX 0.00000 0.00000 0.00043 99 3PY 0.00000 0.00000 0.00000 0.00023 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 101 9 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 102 2S -0.00090 -0.00453 0.00000 -0.00005 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00002 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 9 H 1S 0.22179 102 2S 0.12067 0.17050 103 3PX 0.00000 0.00000 0.00043 104 3PY 0.00000 0.00000 0.00000 0.00023 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 106 10 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 107 2S -0.00090 -0.00453 -0.00004 -0.00001 0.00000 108 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 109 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00002 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 10 H 1S 0.22179 107 2S 0.12067 0.17050 108 3PX 0.00000 0.00000 0.00013 109 3PY 0.00000 0.00000 0.00000 0.00054 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 111 11 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 112 2S -0.00090 -0.00453 -0.00004 -0.00001 0.00000 113 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 11 H 1S 0.22179 112 2S 0.12067 0.17050 113 3PX 0.00000 0.00000 0.00043 114 3PY 0.00000 0.00000 0.00000 0.00023 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 116 12 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 117 2S -0.00090 -0.00453 0.00000 -0.00005 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.22179 117 2S 0.12067 0.17050 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 0.76137 4 2PY 0.74546 5 2PZ 0.56284 6 3S 0.50821 7 3PX 0.16465 8 3PY 0.21464 9 3PZ 0.42622 10 4XX 0.00047 11 4YY 0.00086 12 4ZZ -0.02442 13 4XY 0.01090 14 4XZ 0.00610 15 4YZ 0.00210 16 2 C 1S 1.99192 17 2S 0.71313 18 2PX 0.74944 19 2PY 0.75739 20 2PZ 0.56284 21 3S 0.50821 22 3PX 0.20215 23 3PY 0.17715 24 3PZ 0.42622 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 0.74944 34 2PY 0.75739 35 2PZ 0.56284 36 3S 0.50821 37 3PX 0.20215 38 3PY 0.17715 39 3PZ 0.42622 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 0.76137 49 2PY 0.74546 50 2PZ 0.56284 51 3S 0.50821 52 3PX 0.16465 53 3PY 0.21464 54 3PZ 0.42622 55 4XX 0.00047 56 4YY 0.00086 57 4ZZ -0.02442 58 4XY 0.01090 59 4XZ 0.00610 60 4YZ 0.00210 61 5 C 1S 1.99192 62 2S 0.71313 63 2PX 0.74944 64 2PY 0.75739 65 2PZ 0.56284 66 3S 0.50821 67 3PX 0.20215 68 3PY 0.17715 69 3PZ 0.42622 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 0.74944 79 2PY 0.75739 80 2PZ 0.56284 81 3S 0.50821 82 3PX 0.20215 83 3PY 0.17715 84 3PZ 0.42622 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 0.53860 92 2S 0.36408 93 3PX 0.00195 94 3PY 0.00818 95 3PZ 0.00274 96 8 H 1S 0.53860 97 2S 0.36408 98 3PX 0.00662 99 3PY 0.00350 100 3PZ 0.00274 101 9 H 1S 0.53860 102 2S 0.36408 103 3PX 0.00662 104 3PY 0.00350 105 3PZ 0.00274 106 10 H 1S 0.53860 107 2S 0.36408 108 3PX 0.00195 109 3PY 0.00818 110 3PZ 0.00274 111 11 H 1S 0.53860 112 2S 0.36408 113 3PX 0.00662 114 3PY 0.00350 115 3PZ 0.00274 116 12 H 1S 0.53860 117 2S 0.36408 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 4.803246 0.549509 -0.035816 -0.040504 -0.035816 0.549509 2 C 0.549509 4.803246 0.549509 -0.035816 -0.040504 -0.035816 3 C -0.035816 0.549509 4.803246 0.549509 -0.035816 -0.040504 4 C -0.040504 -0.035816 0.549509 4.803246 0.549509 -0.035816 5 C -0.035816 -0.040504 -0.035816 0.549509 4.803246 0.549509 6 C 0.549509 -0.035816 -0.040504 -0.035816 0.549509 4.803246 7 H 0.368522 -0.042226 0.004824 0.000600 0.004824 -0.042226 8 H -0.042226 0.368522 -0.042226 0.004824 0.000600 0.004824 9 H 0.004824 -0.042226 0.368522 -0.042226 0.004824 0.000600 10 H 0.000600 0.004824 -0.042226 0.368522 -0.042226 0.004824 11 H 0.004824 0.000600 0.004824 -0.042226 0.368522 -0.042226 12 H -0.042226 0.004824 0.000600 0.004824 -0.042226 0.368522 7 8 9 10 11 12 1 C 0.368522 -0.042226 0.004824 0.000600 0.004824 -0.042226 2 C -0.042226 0.368522 -0.042226 0.004824 0.000600 0.004824 3 C 0.004824 -0.042226 0.368522 -0.042226 0.004824 0.000600 4 C 0.000600 0.004824 -0.042226 0.368522 -0.042226 0.004824 5 C 0.004824 0.000600 0.004824 -0.042226 0.368522 -0.042226 6 C -0.042226 0.004824 0.000600 0.004824 -0.042226 0.368522 7 H 0.634495 -0.006449 -0.000189 0.000015 -0.000189 -0.006449 8 H -0.006449 0.634495 -0.006449 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006449 0.634495 -0.006449 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006449 0.634495 -0.006449 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006449 0.634495 -0.006449 12 H -0.006449 -0.000189 0.000015 -0.000189 -0.006449 0.634495 Mulliken charges: 1 1 C -0.084447 2 C -0.084447 3 C -0.084447 4 C -0.084447 5 C -0.084447 6 C -0.084447 7 H 0.084447 8 H 0.084447 9 H 0.084447 10 H 0.084447 11 H 0.084447 12 H 0.084447 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 -0.015204 2 C -0.015197 3 C -0.015197 4 C -0.015204 5 C -0.015197 6 C -0.015197 7 H 0.015195 8 H 0.015195 9 H 0.015195 10 H 0.015195 11 H 0.015195 12 H 0.015195 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): = 458.1305 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= -31.4735 YY= -31.4735 ZZ= -38.5340 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3535 YY= 2.3535 ZZ= -4.7070 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= -270.7200 YYYY= -270.7200 ZZZZ= -39.9027 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2400 XXZZ= -60.4231 YYZZ= -60.4231 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032510608545D+02 E-N=-9.438709840778D+02 KE= 2.299433389740D+02 Symmetry AG KE= 7.407449541336D+01 Symmetry B1G KE= 3.747970039216D+01 Symmetry B2G KE= 2.235158546252D+00 Symmetry B3G KE= 2.235158546252D+00 Symmetry AU KE=-7.677293151235D-17 Symmetry B1U KE= 1.864585053284D+00 Symmetry B2U KE= 7.177588017543D+01 Symmetry B3U KE= 4.027836084727D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -10.187983 15.870332 2 (E1U)--O -10.187718 15.875487 3 (E1U)--O -10.187718 15.875487 4 (E2G)--O -10.187164 15.885371 5 (E2G)--O -10.187164 15.885371 6 (B1U)--O -10.186898 15.893488 7 (A1G)--O -0.846757 1.490422 8 (E1U)--O -0.740024 1.605413 9 (E1U)--O -0.740024 1.605413 10 (E2G)--O -0.597362 1.464484 11 (E2G)--O -0.597362 1.464484 12 (A1G)--O -0.517881 0.936643 13 (B1U)--O -0.458142 1.301733 14 (B2U)--O -0.438543 1.446460 15 (E1U)--O -0.416531 1.211820 16 (E1U)--O -0.416531 1.211820 17 (A2U)--O -0.359983 0.932293 18 (E2G)--O -0.339595 1.389995 19 (E2G)--O -0.339595 1.389995 20 (E1G)--O -0.246912 1.117579 21 (E1G)--O -0.246912 1.117579 22 (E2U)--V 0.002657 1.352485 23 (E2U)--V 0.002657 1.352485 24 (A1G)--V 0.091066 0.909062 25 (E1U)--V 0.145075 0.956988 26 (E1U)--V 0.145075 0.956988 27 (B2G)--V 0.161873 1.640329 28 (E2G)--V 0.181805 1.212719 29 (E2G)--V 0.181805 1.212719 30 (B1U)--V 0.190639 1.131919 31 (E2G)--V 0.300683 1.473092 32 (E2G)--V 0.300683 1.473092 33 (E1U)--V 0.318191 1.525507 34 (E1U)--V 0.318191 1.525507 35 (B2U)--V 0.467259 1.458978 36 (A2U)--V 0.526961 1.993670 37 (B1U)--V 0.548245 2.907473 38 (A1G)--V 0.550374 1.681241 39 (A2G)--V 0.561105 1.936056 40 (A1G)--V 0.591859 1.506378 41 (E2G)--V 0.601205 2.488675 42 (E2G)--V 0.601205 2.488675 43 (E1G)--V 0.601536 2.040070 44 (E1G)--V 0.601536 2.040070 45 (E1U)--V 0.624644 1.981806 46 (E1U)--V 0.624644 1.981806 47 (E2U)--V 0.667107 2.202957 48 (E2U)--V 0.667107 2.202957 49 (B2G)--V 0.742480 2.250232 50 (E2G)--V 0.819709 2.601332 51 (E2G)--V 0.819709 2.601332 52 (B1U)--V 0.826170 2.918989 53 (E1U)--V 0.844127 2.381269 54 (E1U)--V 0.844127 2.381269 55 (A1G)--V 0.924459 2.492894 56 (E1U)--V 0.936985 2.434343 57 (E1U)--V 0.936985 2.434343 58 (A2G)--V 0.958388 2.939163 59 (E2G)--V 1.078933 2.075247 60 (E2G)--V 1.078933 2.075247 61 (E1U)--V 1.129603 2.258430 62 (E1U)--V 1.129603 2.258430 63 (B1U)--V 1.201717 2.357971 64 (B1G)--V 1.261725 2.396443 65 (A2U)--V 1.300401 2.363380 66 (E1G)--V 1.406680 2.491281 67 (E1G)--V 1.406680 2.491281 68 (E2U)--V 1.428368 2.555568 69 (E2U)--V 1.428368 2.555568 70 (E2G)--V 1.431462 2.478781 71 (E2G)--V 1.431462 2.478781 72 (A1G)--V 1.749864 2.893724 73 (B2U)--V 1.757841 3.068600 74 (A1G)--V 1.814588 3.087774 75 (B1U)--V 1.881908 2.983434 76 (E1U)--V 1.923341 3.299140 77 (E1U)--V 1.923341 3.299140 78 (E2G)--V 1.969110 3.307613 79 (E2G)--V 1.969110 3.307613 80 (E2U)--V 1.978017 3.022519 81 (E2U)--V 1.978017 3.022519 82 (B2G)--V 2.023862 2.965984 83 (E1U)--V 2.074142 3.347362 84 (E1U)--V 2.074142 3.347362 85 (E1G)--V 2.296455 3.515436 86 (E1G)--V 2.296455 3.515436 87 (E2G)--V 2.356339 3.484227 88 (E2G)--V 2.356339 3.484227 89 (A2U)--V 2.366712 3.251424 90 (B2U)--V 2.410730 3.271796 91 (E1G)--V 2.414688 3.342549 92 (E1G)--V 2.414688 3.342549 93 (E1U)--V 2.443357 3.813508 94 (E1U)--V 2.443357 3.813508 95 (E2G)--V 2.494443 4.091022 96 (E2G)--V 2.494443 4.091022 97 (B1U)--V 2.525530 3.848434 98 (A2G)--V 2.593568 3.752898 99 (E2U)--V 2.600000 3.593956 100 (E2U)--V 2.600000 3.593956 101 (A1U)--V 2.657790 3.926057 102 (B2G)--V 2.771502 3.825930 103 (E2G)--V 2.811133 4.249133 104 (E2G)--V 2.811133 4.249133 105 (E1U)--V 3.048795 4.436937 106 (E1U)--V 3.048795 4.436937 107 (B1U)--V 3.192353 5.012675 108 (A1G)--V 3.234555 4.847671 109 (E1U)--V 3.247449 4.867537 110 (E1U)--V 3.247449 4.867537 111 (A2G)--V 3.394134 4.945812 112 (E2G)--V 3.508559 5.395894 113 (E2G)--V 3.508559 5.395894 114 (B1U)--V 3.952275 5.924429 115 (A1G)--V 4.130441 10.116443 116 (E1U)--V 4.161895 10.149664 117 (E1U)--V 4.161895 10.149664 118 (E2G)--V 4.438991 9.908875 119 (E2G)--V 4.438991 9.908875 120 (B1U)--V 4.830653 10.081616 Total kinetic energy from orbitals= 2.299433389740D+02 Exact polarizability: 71.789 0.000 71.789 0.000 0.000 21.425 Approx polarizability: 119.438 0.000 119.438 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 freq 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 -10.04027 2 C 1 S Val( 2S) 0.96403 -0.16553 3 C 1 S Ryd( 3S) 0.00055 1.21835 4 C 1 S Ryd( 4S) 0.00003 4.03437 5 C 1 px Val( 2p) 1.06444 -0.02932 6 C 1 px Ryd( 3p) 0.00435 0.69742 7 C 1 py Val( 2p) 1.19924 -0.04856 8 C 1 py Ryd( 3p) 0.00522 1.12587 9 C 1 pz Val( 2p) 0.99846 -0.09666 10 C 1 pz Ryd( 3p) 0.00061 0.62617 11 C 1 dxy Ryd( 3d) 0.00061 2.45691 12 C 1 dxz Ryd( 3d) 0.00051 1.95256 13 C 1 dyz Ryd( 3d) 0.00030 1.90666 14 C 1 dx2y2 Ryd( 3d) 0.00076 2.58438 15 C 1 dz2 Ryd( 3d) 0.00037 2.35759 16 C 2 S Cor( 1S) 1.99910 -10.04027 17 C 2 S Val( 2S) 0.96403 -0.16553 18 C 2 S Ryd( 3S) 0.00055 1.21835 19 C 2 S Ryd( 4S) 0.00003 4.03437 20 C 2 px Val( 2p) 1.16554 -0.04375 21 C 2 px Ryd( 3p) 0.00500 1.01876 22 C 2 py Val( 2p) 1.09814 -0.03413 23 C 2 py Ryd( 3p) 0.00457 0.80453 24 C 2 pz Val( 2p) 0.99846 -0.09666 25 C 2 pz Ryd( 3p) 0.00061 0.62617 26 C 2 dxy Ryd( 3d) 0.00072 2.55252 27 C 2 dxz Ryd( 3d) 0.00035 1.91813 28 C 2 dyz Ryd( 3d) 0.00046 1.94108 29 C 2 dx2y2 Ryd( 3d) 0.00065 2.48878 30 C 2 dz2 Ryd( 3d) 0.00037 2.35759 31 C 3 S Cor( 1S) 1.99910 -10.04027 32 C 3 S Val( 2S) 0.96403 -0.16553 33 C 3 S Ryd( 3S) 0.00055 1.21835 34 C 3 S Ryd( 4S) 0.00003 4.03437 35 C 3 px Val( 2p) 1.16554 -0.04375 36 C 3 px Ryd( 3p) 0.00500 1.01876 37 C 3 py Val( 2p) 1.09814 -0.03413 38 C 3 py Ryd( 3p) 0.00457 0.80453 39 C 3 pz Val( 2p) 0.99846 -0.09666 40 C 3 pz Ryd( 3p) 0.00061 0.62617 41 C 3 dxy Ryd( 3d) 0.00072 2.55252 42 C 3 dxz Ryd( 3d) 0.00035 1.91813 43 C 3 dyz Ryd( 3d) 0.00046 1.94108 44 C 3 dx2y2 Ryd( 3d) 0.00065 2.48878 45 C 3 dz2 Ryd( 3d) 0.00037 2.35759 46 C 4 S Cor( 1S) 1.99910 -10.04027 47 C 4 S Val( 2S) 0.96403 -0.16553 48 C 4 S Ryd( 3S) 0.00055 1.21835 49 C 4 S Ryd( 4S) 0.00003 4.03437 50 C 4 px Val( 2p) 1.06444 -0.02932 51 C 4 px Ryd( 3p) 0.00435 0.69742 52 C 4 py Val( 2p) 1.19924 -0.04856 53 C 4 py Ryd( 3p) 0.00522 1.12587 54 C 4 pz Val( 2p) 0.99846 -0.09666 55 C 4 pz Ryd( 3p) 0.00061 0.62617 56 C 4 dxy Ryd( 3d) 0.00061 2.45691 57 C 4 dxz Ryd( 3d) 0.00051 1.95256 58 C 4 dyz Ryd( 3d) 0.00030 1.90666 59 C 4 dx2y2 Ryd( 3d) 0.00076 2.58438 60 C 4 dz2 Ryd( 3d) 0.00037 2.35759 61 C 5 S Cor( 1S) 1.99910 -10.04027 62 C 5 S Val( 2S) 0.96403 -0.16553 63 C 5 S Ryd( 3S) 0.00055 1.21835 64 C 5 S Ryd( 4S) 0.00003 4.03437 65 C 5 px Val( 2p) 1.16554 -0.04375 66 C 5 px Ryd( 3p) 0.00500 1.01876 67 C 5 py Val( 2p) 1.09814 -0.03413 68 C 5 py Ryd( 3p) 0.00457 0.80453 69 C 5 pz Val( 2p) 0.99846 -0.09666 70 C 5 pz Ryd( 3p) 0.00061 0.62617 71 C 5 dxy Ryd( 3d) 0.00072 2.55252 72 C 5 dxz Ryd( 3d) 0.00035 1.91813 73 C 5 dyz Ryd( 3d) 0.00046 1.94108 74 C 5 dx2y2 Ryd( 3d) 0.00065 2.48878 75 C 5 dz2 Ryd( 3d) 0.00037 2.35759 76 C 6 S Cor( 1S) 1.99910 -10.04027 77 C 6 S Val( 2S) 0.96403 -0.16553 78 C 6 S Ryd( 3S) 0.00055 1.21835 79 C 6 S Ryd( 4S) 0.00003 4.03437 80 C 6 px Val( 2p) 1.16554 -0.04375 81 C 6 px Ryd( 3p) 0.00500 1.01876 82 C 6 py Val( 2p) 1.09814 -0.03413 83 C 6 py Ryd( 3p) 0.00457 0.80453 84 C 6 pz Val( 2p) 0.99846 -0.09666 85 C 6 pz Ryd( 3p) 0.00061 0.62617 86 C 6 dxy Ryd( 3d) 0.00072 2.55252 87 C 6 dxz Ryd( 3d) 0.00035 1.91813 88 C 6 dyz Ryd( 3d) 0.00046 1.94108 89 C 6 dx2y2 Ryd( 3d) 0.00065 2.48878 90 C 6 dz2 Ryd( 3d) 0.00037 2.35759 91 H 7 S Val( 1S) 0.75998 0.09804 92 H 7 S Ryd( 2S) 0.00083 0.57234 93 H 7 px Ryd( 2p) 0.00006 2.54044 94 H 7 py Ryd( 2p) 0.00042 3.02908 95 H 7 pz Ryd( 2p) 0.00012 2.23636 96 H 8 S Val( 1S) 0.75998 0.09804 97 H 8 S Ryd( 2S) 0.00083 0.57234 98 H 8 px Ryd( 2p) 0.00033 2.90692 99 H 8 py Ryd( 2p) 0.00015 2.66260 100 H 8 pz Ryd( 2p) 0.00012 2.23636 101 H 9 S Val( 1S) 0.75998 0.09804 102 H 9 S Ryd( 2S) 0.00083 0.57234 103 H 9 px Ryd( 2p) 0.00033 2.90692 104 H 9 py Ryd( 2p) 0.00015 2.66260 105 H 9 pz Ryd( 2p) 0.00012 2.23636 106 H 10 S Val( 1S) 0.75998 0.09804 107 H 10 S Ryd( 2S) 0.00083 0.57234 108 H 10 px Ryd( 2p) 0.00006 2.54044 109 H 10 py Ryd( 2p) 0.00042 3.02908 110 H 10 pz Ryd( 2p) 0.00012 2.23636 111 H 11 S Val( 1S) 0.75998 0.09804 112 H 11 S Ryd( 2S) 0.00083 0.57234 113 H 11 px Ryd( 2p) 0.00033 2.90692 114 H 11 py Ryd( 2p) 0.00015 2.66260 115 H 11 pz Ryd( 2p) 0.00012 2.23636 116 H 12 S Val( 1S) 0.75998 0.09804 117 H 12 S Ryd( 2S) 0.00083 0.57234 118 H 12 px Ryd( 2p) 0.00033 2.90692 119 H 12 py Ryd( 2p) 0.00015 2.66260 120 H 12 pz Ryd( 2p) 0.00012 2.23636 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23859 1.99910 4.22617 0.01331 6.23859 C 2 -0.23859 1.99910 4.22617 0.01331 6.23859 C 3 -0.23859 1.99910 4.22617 0.01331 6.23859 C 4 -0.23859 1.99910 4.22617 0.01331 6.23859 C 5 -0.23859 1.99910 4.22617 0.01331 6.23859 C 6 -0.23859 1.99910 4.22617 0.01331 6.23859 H 7 0.23859 0.00000 0.75998 0.00144 0.76141 H 8 0.23859 0.00000 0.75998 0.00144 0.76141 H 9 0.23859 0.00000 0.75998 0.00144 0.76141 H 10 0.23859 0.00000 0.75998 0.00144 0.76141 H 11 0.23859 0.00000 0.75998 0.00144 0.76141 H 12 0.23859 0.00000 0.75998 0.00144 0.76141 ======================================================================= * Total * 0.00000 11.99462 29.91689 0.08849 42.00000 Natural Population -------------------------------------------------------- Core 11.99462 ( 99.9552% of 12) Valence 29.91689 ( 99.7230% of 30) Natural Minimal Basis 41.91151 ( 99.7893% of 42) Natural Rydberg Basis 0.08849 ( 0.2107% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 2 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 3 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 5 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.26)3p( 0.01) H 7 1S( 0.76) H 8 1S( 0.76) H 9 1S( 0.76) H 10 1S( 0.76) H 11 1S( 0.76) H 12 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 38.77568 3.22432 6 12 0 3 3 3 0.44 2(2) 1.90 38.77568 3.22432 6 12 0 3 3 3 0.44 3(1) 1.80 38.77568 3.22432 6 12 0 3 3 3 0.44 4(2) 1.80 38.77568 3.22432 6 12 0 3 3 3 0.44 5(1) 1.70 38.77568 3.22432 6 12 0 3 3 3 0.44 6(2) 1.70 38.77568 3.22432 6 12 0 3 3 3 0.44 7(1) 1.60 40.77421 1.22579 6 15 0 0 0 3 0.44 8(2) 1.60 40.77421 1.22579 6 15 0 0 0 3 0.44 9(1) 1.50 40.77421 1.22579 6 15 0 0 0 3 0.44 10(2) 1.50 40.77421 1.22579 6 15 0 0 0 3 0.44 11(1) 1.60 40.77421 1.22579 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 28.77957 ( 95.932% of 30) ================== ============================ Total Lewis 40.77421 ( 97.081% of 42) ----------------------------------------------------- Valence non-Lewis 1.16585 ( 2.776% of 42) Rydberg non-Lewis 0.05994 ( 0.143% of 42) ================== ============================ Total non-Lewis 1.22579 ( 2.919% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98097) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -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 0.5933 -0.0079 0.0006 -0.6857 0.0017 0.4197 0.0357 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0096 -0.0109 2. (1.66514) BD ( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0096 -0.0170 0.0000 0.0000 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0195 -0.0002 0.0000 0.0000 3. (1.98097) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -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 0.5933 -0.0079 0.0006 0.6857 -0.0017 0.4197 0.0357 0.0000 0.0000 0.0135 0.0000 0.0000 0.0096 -0.0109 4. (1.98305) BD ( 1) C 1 - H 7 ( 62.04%) 0.7877* C 1 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 0.0000 0.0000 0.8389 -0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.0105 ( 37.96%) 0.6161* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0000 -0.0228 0.0000 5. (1.98097) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5933 0.0079 -0.0006 -0.0206 -0.0317 0.8037 0.0164 0.0000 0.0000 -0.0015 0.0000 0.0000 0.0165 0.0109 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5933 0.0079 -0.0006 -0.0206 -0.0317 -0.8037 -0.0164 0.0000 0.0000 0.0015 0.0000 0.0000 0.0165 0.0109 6. (1.98305) BD ( 1) C 2 - H 8 ( 62.04%) 0.7877* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 0.7265 -0.0127 0.4194 -0.0073 0.0000 0.0000 0.0144 0.0000 0.0000 0.0083 -0.0105 ( 37.96%) 0.6161* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0197 -0.0114 0.0000 7. (1.98097) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -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 0.5933 -0.0079 0.0006 0.7063 0.0300 0.3840 -0.0193 0.0000 0.0000 0.0151 0.0000 0.0000 0.0069 -0.0109 8. (1.66514) BD ( 2) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0195 0.0002 0.0000 0.0000 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0096 0.0170 0.0000 0.0000 9. (1.98305) BD ( 1) C 3 - H 9 ( 62.04%) 0.7877* C 3 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 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. (1.98097) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -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 0.5933 -0.0079 0.0006 0.6857 -0.0017 -0.4197 -0.0357 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0096 -0.0109 11. (1.98305) BD ( 1) C 4 - H 10 ( 62.04%) 0.7877* C 4 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 0.0000 0.0000 0.8389 -0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.0105 ( 37.96%) 0.6161* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0000 -0.0228 0.0000 12. (1.98097) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.0206 -0.0317 0.8037 0.0164 0.0000 0.0000 0.0015 0.0000 0.0000 -0.0165 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.0206 -0.0317 -0.8037 -0.0164 0.0000 0.0000 -0.0015 0.0000 0.0000 -0.0165 -0.0109 13. (1.66514) BD ( 2) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0099 0.0168 0.0000 0.0000 ( 50.00%) 0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0099 -0.0168 0.0000 0.0000 14. (1.98305) BD ( 1) C 5 - H 11 ( 62.04%) 0.7877* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -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. (1.98305) BD ( 1) C 6 - H 12 ( 62.04%) 0.7877* C 6 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -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. (0.00483) RY*( 1) C 1 s( 0.43%)p99.99( 92.53%)d16.28( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0000 0.0000 0.0302 0.9615 0.0000 0.0000 0.0000 0.0000 0.0000 0.2635 0.0306 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%)d61.76( 98.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1259 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 -0.1335 -0.3317 0.0000 0.0000 26. (0.00023) RY*( 5) C 1 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1065 0.0000 0.0000 -0.0200 -0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1789 0.0360 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.64%)d60.16( 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( 15.15%)p 0.43( 6.50%)d 5.17( 78.36%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 31. (0.00001) RY*(10) C 1 s( 32.73%)p 0.02( 0.65%)d 2.03( 66.61%) 32. (0.00483) RY*( 1) C 2 s( 0.43%)p99.99( 92.53%)d16.28( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0261 0.8326 0.0151 0.4807 0.0000 0.0000 -0.2282 0.0000 0.0000 -0.1317 0.0306 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 0.0630 0.0000 0.0000 -0.1092 0.0000 34. (0.00061) RY*( 3) C 2 s( 0.00%)p 1.00( 1.59%)d61.76( 98.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1259 0.0000 -0.5341 0.8360 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 -0.2205 -0.2815 0.0000 0.0000 36. (0.00023) RY*( 5) C 2 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1065 -0.0174 -0.0148 -0.0100 -0.0085 0.0000 0.0000 0.1550 0.0000 0.0000 0.0895 0.0360 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 1.64%)d60.16( 98.36%) 38. (0.00005) RY*( 7) C 2 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 39. (0.00001) RY*( 8) C 2 s( 6.79%)p 1.05( 7.12%)d12.68( 86.09%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 41. (0.00001) RY*(10) C 2 s( 41.09%)p 0.00( 0.03%)d 1.43( 58.88%) 42. (0.00483) RY*( 1) C 3 s( 0.43%)p99.99( 92.53%)d16.28( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0261 0.8326 -0.0151 -0.4807 0.0000 0.0000 0.2282 0.0000 0.0000 -0.1317 0.0306 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 0.0630 0.0000 0.0000 0.1092 0.0000 44. (0.00061) RY*( 3) C 3 s( 0.00%)p 1.00( 1.59%)d61.76( 98.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1259 0.0000 0.5341 0.8360 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 -0.2205 0.2815 0.0000 0.0000 46. (0.00023) RY*( 5) C 3 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1065 -0.0174 -0.0148 0.0100 0.0085 0.0000 0.0000 -0.1550 0.0000 0.0000 0.0895 0.0360 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.64%)d60.16( 98.36%) 48. (0.00005) RY*( 7) C 3 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 49. (0.00001) RY*( 8) C 3 s( 6.79%)p 1.05( 7.12%)d12.68( 86.09%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 51. (0.00001) RY*(10) C 3 s( 41.09%)p 0.00( 0.03%)d 1.43( 58.88%) 52. (0.00483) RY*( 1) C 4 s( 0.43%)p99.99( 92.53%)d16.28( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0000 0.0000 -0.0302 -0.9615 0.0000 0.0000 0.0000 0.0000 0.0000 0.2635 0.0306 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%)d61.76( 98.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1259 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 -0.1335 0.3317 0.0000 0.0000 56. (0.00023) RY*( 5) C 4 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1065 0.0000 0.0000 0.0200 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1789 0.0360 57. (0.00010) RY*( 6) C 4 s( 0.00%)p 1.00( 1.64%)d60.16( 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( 15.15%)p 0.43( 6.50%)d 5.17( 78.36%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 61. (0.00001) RY*(10) C 4 s( 32.73%)p 0.02( 0.65%)d 2.03( 66.61%) 62. (0.00483) RY*( 1) C 5 s( 0.43%)p99.99( 92.53%)d16.28( 7.04%) 0.0000 -0.0135 0.0633 0.0115 -0.0261 -0.8326 -0.0151 -0.4807 0.0000 0.0000 -0.2282 0.0000 0.0000 -0.1317 0.0306 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 -0.0630 0.0000 0.0000 0.1092 0.0000 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.59%)d61.76( 98.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1259 0.0000 -0.4569 0.8805 0.0000 0.0000 65. (0.00040) RY*( 4) C 5 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 0.3540 0.0502 0.0000 0.0000 66. (0.00023) RY*( 5) C 5 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1065 0.0174 0.0148 0.0100 0.0085 0.0000 0.0000 0.1550 0.0000 0.0000 0.0895 0.0360 67. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.64%)d60.16( 98.36%) 68. (0.00005) RY*( 7) C 5 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 69. (0.00001) RY*( 8) C 5 s( 6.78%)p 1.05( 7.12%)d12.70( 86.10%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 71. (0.00001) RY*(10) C 5 s( 41.10%)p 0.00( 0.03%)d 1.43( 58.87%) 72. (0.00483) RY*( 1) C 6 s( 0.43%)p99.99( 92.53%)d16.28( 7.04%) 0.0000 -0.0135 0.0633 0.0115 -0.0261 -0.8326 0.0151 0.4807 0.0000 0.0000 0.2282 0.0000 0.0000 -0.1317 0.0306 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 -0.0630 0.0000 0.0000 -0.1092 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.59%)d61.76( 98.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1259 0.0000 0.4569 0.8805 0.0000 0.0000 75. (0.00040) RY*( 4) C 6 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 0.3540 -0.0502 0.0000 0.0000 76. (0.00023) RY*( 5) C 6 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1065 0.0174 0.0148 -0.0100 -0.0085 0.0000 0.0000 -0.1550 0.0000 0.0000 0.0895 0.0360 77. (0.00010) RY*( 6) C 6 s( 0.00%)p 1.00( 1.64%)d60.16( 98.36%) 78. (0.00005) RY*( 7) C 6 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 79. (0.00001) RY*( 8) C 6 s( 6.78%)p 1.05( 7.12%)d12.70( 86.10%) 80. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 81. (0.00001) RY*(10) C 6 s( 41.10%)p 0.00( 0.03%)d 1.43( 58.87%) 82. (0.00083) RY*( 1) H 7 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0000 -0.0079 0.0000 83. (0.00012) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 84. (0.00006) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 85. (0.00001) RY*( 4) H 7 s( 0.06%)p99.99( 99.94%) 86. (0.00083) RY*( 1) H 8 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0069 -0.0040 0.0000 87. (0.00012) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 88. (0.00006) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 89. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 90. (0.00083) RY*( 1) H 9 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0069 0.0040 0.0000 91. (0.00012) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 92. (0.00006) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 93. (0.00001) RY*( 4) H 9 s( 0.06%)p99.99( 99.94%) 94. (0.00083) RY*( 1) H 10 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0000 0.0079 0.0000 95. (0.00012) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 96. (0.00006) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 97. (0.00001) RY*( 4) H 10 s( 0.06%)p99.99( 99.94%) 98. (0.00083) RY*( 1) H 11 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0069 0.0040 0.0000 99. (0.00012) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 100. (0.00006) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 101. (0.00001) RY*( 4) H 11 s( 0.06%)p99.99( 99.94%) 102. (0.00083) RY*( 1) H 12 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0069 -0.0040 0.0000 103. (0.00012) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 104. (0.00006) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 105. (0.00001) RY*( 4) H 12 s( 0.06%)p99.99( 99.94%) 106. (0.01576) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -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 0.5933 -0.0079 0.0006 -0.6857 0.0017 0.4197 0.0357 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0096 -0.0109 107. (0.33259) BD*( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0096 -0.0170 0.0000 0.0000 ( 50.00%) -0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0195 -0.0002 0.0000 0.0000 108. (0.01576) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5933 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 -0.5933 0.0079 -0.0006 -0.6857 0.0017 -0.4197 -0.0357 0.0000 0.0000 -0.0135 0.0000 0.0000 -0.0096 0.0109 109. (0.01226) 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 -0.5436 -0.0126 0.0010 0.0000 0.0000 -0.8389 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.0105 ( 62.04%) -0.7877* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0000 0.0228 0.0000 110. (0.01576) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5933 0.0079 -0.0006 -0.0206 -0.0317 0.8037 0.0164 0.0000 0.0000 -0.0015 0.0000 0.0000 0.0165 0.0109 ( 50.00%) -0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5933 0.0079 -0.0006 -0.0206 -0.0317 -0.8037 -0.0164 0.0000 0.0000 0.0015 0.0000 0.0000 0.0165 0.0109 111. (0.01226) BD*( 1) C 2 - H 8 ( 37.96%) 0.6161* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 -0.7265 0.0127 -0.4194 0.0073 0.0000 0.0000 -0.0144 0.0000 0.0000 -0.0083 0.0105 ( 62.04%) -0.7877* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0197 0.0114 0.0000 112. (0.01576) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -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 0.5933 -0.0079 0.0006 0.7063 0.0300 0.3840 -0.0193 0.0000 0.0000 0.0151 0.0000 0.0000 0.0069 -0.0109 113. (0.33259) BD*( 2) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0195 0.0002 0.0000 0.0000 ( 50.00%) -0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0096 0.0170 0.0000 0.0000 114. (0.01226) 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 -0.5436 -0.0126 0.0010 -0.7265 0.0127 0.4194 -0.0073 0.0000 0.0000 0.0144 0.0000 0.0000 -0.0083 0.0105 ( 62.04%) -0.7877* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0197 -0.0114 0.0000 115. (0.01576) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.7063 -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 0.5933 -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. (0.01226) 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 0.5436 0.0126 -0.0010 0.0000 0.0000 -0.8389 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.0105 ( 62.04%) -0.7877* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0000 0.0228 0.0000 117. (0.01576) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.0206 -0.0317 0.8037 0.0164 0.0000 0.0000 0.0015 0.0000 0.0000 -0.0165 -0.0109 ( 50.00%) -0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.0206 -0.0317 -0.8037 -0.0164 0.0000 0.0000 -0.0015 0.0000 0.0000 -0.0165 -0.0109 118. (0.33259) BD*( 2) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0099 0.0168 0.0000 0.0000 ( 50.00%) -0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0099 -0.0168 0.0000 0.0000 119. (0.01226) BD*( 1) C 5 - H 11 ( 37.96%) 0.6161* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 -0.7265 0.0127 -0.4194 0.0073 0.0000 0.0000 0.0144 0.0000 0.0000 0.0083 -0.0105 ( 62.04%) -0.7877* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0197 0.0114 0.0000 120. (0.01226) 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 0.5436 0.0126 -0.0010 -0.7265 0.0127 0.4194 -0.0073 0.0000 0.0000 -0.0144 0.0000 0.0000 0.0083 -0.0105 ( 62.04%) -0.7877* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0197 -0.0114 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 330.0 90.0 333.7 3.7 90.0 146.3 3.7 2. BD ( 2) C 1 - C 2 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - C 6 90.0 210.0 90.0 206.3 3.7 90.0 33.7 3.7 5. BD ( 1) C 2 - C 3 90.0 270.0 90.0 273.7 3.7 90.0 86.3 3.7 7. BD ( 1) C 3 - C 4 90.0 210.0 90.0 213.7 3.7 90.0 26.3 3.7 8. BD ( 2) C 3 - C 4 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 4 - C 5 90.0 150.0 90.0 153.7 3.7 90.0 326.3 3.7 12. BD ( 1) C 5 - C 6 90.0 90.0 90.0 93.7 3.7 90.0 266.3 3.7 13. BD ( 2) C 5 - C 6 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 107. BD*( 2) C 1 - C 2 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) C 3 - C 4 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 118. BD*( 2) C 5 - C 6 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 42. RY*( 1) C 3 0.72 1.96 0.034 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 1.41 1.40 0.040 1. BD ( 1) C 1 - C 2 / 72. RY*( 1) C 6 0.72 1.96 0.034 1. BD ( 1) C 1 - C 2 / 73. RY*( 2) C 6 1.41 1.40 0.040 1. BD ( 1) C 1 - C 2 /108. BD*( 1) C 1 - C 6 2.50 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 2.50 1.27 0.050 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 2 - H 8 1.13 1.17 0.032 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 9 2.32 1.17 0.046 1. BD ( 1) C 1 - C 2 /120. BD*( 1) C 6 - H 12 2.32 1.17 0.046 2. BD ( 2) C 1 - C 2 / 45. RY*( 4) C 3 1.48 1.00 0.038 2. BD ( 2) C 1 - C 2 / 75. RY*( 4) C 6 1.48 1.00 0.038 2. BD ( 2) C 1 - C 2 /113. BD*( 2) C 3 - C 4 20.43 0.28 0.068 2. BD ( 2) C 1 - C 2 /118. BD*( 2) C 5 - C 6 20.43 0.28 0.068 3. BD ( 1) C 1 - C 6 / 32. RY*( 1) C 2 0.72 1.96 0.034 3. BD ( 1) C 1 - C 6 / 33. RY*( 2) C 2 1.41 1.40 0.040 3. BD ( 1) C 1 - C 6 / 62. RY*( 1) C 5 0.72 1.96 0.034 3. BD ( 1) C 1 - C 6 / 63. RY*( 2) C 5 1.41 1.40 0.040 3. BD ( 1) C 1 - C 6 /106. BD*( 1) C 1 - C 2 2.50 1.27 0.050 3. BD ( 1) C 1 - C 6 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.032 3. BD ( 1) C 1 - C 6 /111. BD*( 1) C 2 - H 8 2.32 1.17 0.046 3. BD ( 1) C 1 - C 6 /117. BD*( 1) C 5 - C 6 2.50 1.27 0.050 3. BD ( 1) C 1 - C 6 /119. BD*( 1) C 5 - H 11 2.32 1.17 0.046 3. BD ( 1) C 1 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.032 4. BD ( 1) C 1 - H 7 / 32. RY*( 1) C 2 1.11 1.79 0.040 4. BD ( 1) C 1 - H 7 / 72. RY*( 1) C 6 1.11 1.79 0.040 4. BD ( 1) C 1 - H 7 /106. BD*( 1) C 1 - C 2 0.78 1.10 0.026 4. BD ( 1) C 1 - H 7 /108. BD*( 1) C 1 - C 6 0.78 1.10 0.026 4. BD ( 1) C 1 - H 7 /110. BD*( 1) C 2 - C 3 3.56 1.10 0.056 4. BD ( 1) C 1 - H 7 /117. BD*( 1) C 5 - C 6 3.56 1.10 0.056 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 0.72 1.96 0.034 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 1.41 1.40 0.040 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 0.72 1.96 0.034 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 1.41 1.40 0.040 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 2.50 1.27 0.050 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 7 2.32 1.17 0.046 5. BD ( 1) C 2 - C 3 /111. BD*( 1) C 2 - H 8 1.13 1.17 0.032 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 3 - C 4 2.50 1.27 0.050 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.032 5. BD ( 1) C 2 - C 3 /116. BD*( 1) C 4 - H 10 2.32 1.17 0.046 6. BD ( 1) C 2 - H 8 / 22. RY*( 1) C 1 1.11 1.79 0.040 6. BD ( 1) C 2 - H 8 / 42. RY*( 1) C 3 1.11 1.79 0.040 6. BD ( 1) C 2 - H 8 /106. BD*( 1) C 1 - C 2 0.78 1.10 0.026 6. BD ( 1) C 2 - H 8 /108. BD*( 1) C 1 - C 6 3.56 1.10 0.056 6. BD ( 1) C 2 - H 8 /110. BD*( 1) C 2 - C 3 0.78 1.10 0.026 6. BD ( 1) C 2 - H 8 /112. BD*( 1) C 3 - C 4 3.56 1.10 0.056 7. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.72 1.96 0.034 7. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.41 1.40 0.040 7. BD ( 1) C 3 - C 4 / 62. RY*( 1) C 5 0.72 1.96 0.034 7. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 5 1.41 1.40 0.040 7. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - C 3 2.50 1.27 0.050 7. BD ( 1) C 3 - C 4 /111. BD*( 1) C 2 - H 8 2.32 1.17 0.046 7. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.032 7. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 2.50 1.27 0.050 7. BD ( 1) C 3 - C 4 /116. BD*( 1) C 4 - H 10 1.13 1.17 0.032 7. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 11 2.32 1.17 0.046 8. BD ( 2) C 3 - C 4 / 35. RY*( 4) C 2 1.48 1.00 0.038 8. BD ( 2) C 3 - C 4 / 65. RY*( 4) C 5 1.48 1.00 0.038 8. BD ( 2) C 3 - C 4 /107. BD*( 2) C 1 - C 2 20.43 0.28 0.068 8. BD ( 2) C 3 - C 4 /118. BD*( 2) C 5 - C 6 20.43 0.28 0.068 9. BD ( 1) C 3 - H 9 / 32. RY*( 1) C 2 1.11 1.79 0.040 9. BD ( 1) C 3 - H 9 / 52. RY*( 1) C 4 1.11 1.79 0.040 9. BD ( 1) C 3 - H 9 /106. BD*( 1) C 1 - C 2 3.56 1.10 0.056 9. BD ( 1) C 3 - H 9 /110. BD*( 1) C 2 - C 3 0.78 1.10 0.026 9. BD ( 1) C 3 - H 9 /112. BD*( 1) C 3 - C 4 0.78 1.10 0.026 9. BD ( 1) C 3 - H 9 /115. BD*( 1) C 4 - C 5 3.56 1.10 0.056 10. BD ( 1) C 4 - C 5 / 42. RY*( 1) C 3 0.72 1.96 0.034 10. BD ( 1) C 4 - C 5 / 43. RY*( 2) C 3 1.41 1.40 0.040 10. BD ( 1) C 4 - C 5 / 72. RY*( 1) C 6 0.72 1.96 0.034 10. BD ( 1) C 4 - C 5 / 73. RY*( 2) C 6 1.41 1.40 0.040 10. BD ( 1) C 4 - C 5 /112. BD*( 1) C 3 - C 4 2.50 1.27 0.050 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 9 2.32 1.17 0.046 10. BD ( 1) C 4 - C 5 /116. BD*( 1) C 4 - H 10 1.13 1.17 0.032 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 5 - C 6 2.50 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 2.32 1.17 0.046 11. BD ( 1) C 4 - H 10 / 42. RY*( 1) C 3 1.11 1.79 0.040 11. BD ( 1) C 4 - H 10 / 62. RY*( 1) C 5 1.11 1.79 0.040 11. BD ( 1) C 4 - H 10 /110. BD*( 1) C 2 - C 3 3.56 1.10 0.056 11. BD ( 1) C 4 - H 10 /112. BD*( 1) C 3 - C 4 0.78 1.10 0.026 11. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 0.78 1.10 0.026 11. BD ( 1) C 4 - H 10 /117. BD*( 1) C 5 - C 6 3.56 1.10 0.056 12. BD ( 1) C 5 - C 6 / 22. RY*( 1) C 1 0.72 1.96 0.034 12. BD ( 1) C 5 - C 6 / 23. RY*( 2) C 1 1.41 1.40 0.040 12. BD ( 1) C 5 - C 6 / 52. RY*( 1) C 4 0.72 1.96 0.034 12. BD ( 1) C 5 - C 6 / 53. RY*( 2) C 4 1.41 1.40 0.040 12. BD ( 1) C 5 - C 6 /108. BD*( 1) C 1 - C 6 2.50 1.27 0.050 12. BD ( 1) C 5 - C 6 /109. BD*( 1) C 1 - H 7 2.32 1.17 0.046 12. BD ( 1) C 5 - C 6 /115. BD*( 1) C 4 - C 5 2.50 1.27 0.050 12. BD ( 1) C 5 - C 6 /116. BD*( 1) C 4 - H 10 2.32 1.17 0.046 12. BD ( 1) C 5 - C 6 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.032 12. BD ( 1) C 5 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.032 13. BD ( 2) C 5 - C 6 / 25. RY*( 4) C 1 1.48 1.00 0.038 13. BD ( 2) C 5 - C 6 / 55. RY*( 4) C 4 1.48 1.00 0.038 13. BD ( 2) C 5 - C 6 /107. BD*( 2) C 1 - C 2 20.43 0.28 0.068 13. BD ( 2) C 5 - C 6 /113. BD*( 2) C 3 - C 4 20.43 0.28 0.068 14. BD ( 1) C 5 - H 11 / 52. RY*( 1) C 4 1.11 1.79 0.040 14. BD ( 1) C 5 - H 11 / 72. RY*( 1) C 6 1.11 1.79 0.040 14. BD ( 1) C 5 - H 11 /108. BD*( 1) C 1 - C 6 3.56 1.10 0.056 14. BD ( 1) C 5 - H 11 /112. BD*( 1) C 3 - C 4 3.56 1.10 0.056 14. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 0.78 1.10 0.026 14. BD ( 1) C 5 - H 11 /117. BD*( 1) C 5 - C 6 0.78 1.10 0.026 15. BD ( 1) C 6 - H 12 / 22. RY*( 1) C 1 1.11 1.79 0.040 15. BD ( 1) C 6 - H 12 / 62. RY*( 1) C 5 1.11 1.79 0.040 15. BD ( 1) C 6 - H 12 /106. BD*( 1) C 1 - C 2 3.56 1.10 0.056 15. BD ( 1) C 6 - H 12 /108. BD*( 1) C 1 - C 6 0.78 1.10 0.026 15. BD ( 1) C 6 - H 12 /115. BD*( 1) C 4 - C 5 3.56 1.10 0.056 15. BD ( 1) C 6 - H 12 /117. BD*( 1) C 5 - C 6 0.78 1.10 0.026 16. CR ( 1) C 1 / 33. RY*( 2) C 2 1.62 10.76 0.118 16. CR ( 1) C 1 / 73. RY*( 2) C 6 1.62 10.76 0.118 16. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 16. CR ( 1) C 1 /111. BD*( 1) C 2 - H 8 0.66 10.53 0.075 16. CR ( 1) C 1 /117. BD*( 1) C 5 - C 6 0.72 10.63 0.078 16. CR ( 1) C 1 /120. BD*( 1) C 6 - H 12 0.66 10.53 0.075 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.62 10.76 0.118 17. CR ( 1) C 2 / 43. RY*( 2) C 3 1.62 10.76 0.118 17. CR ( 1) C 2 /108. BD*( 1) C 1 - C 6 0.72 10.63 0.078 17. CR ( 1) C 2 /109. BD*( 1) C 1 - H 7 0.66 10.53 0.075 17. CR ( 1) C 2 /112. BD*( 1) C 3 - C 4 0.72 10.63 0.078 17. CR ( 1) C 2 /114. BD*( 1) C 3 - H 9 0.66 10.53 0.075 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.62 10.76 0.118 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.62 10.76 0.118 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 18. CR ( 1) C 3 /111. BD*( 1) C 2 - H 8 0.66 10.53 0.075 18. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 18. CR ( 1) C 3 /116. BD*( 1) C 4 - H 10 0.66 10.53 0.075 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.62 10.76 0.118 19. CR ( 1) C 4 / 63. RY*( 2) C 5 1.62 10.76 0.118 19. CR ( 1) C 4 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 19. CR ( 1) C 4 /114. BD*( 1) C 3 - H 9 0.66 10.53 0.075 19. CR ( 1) C 4 /117. BD*( 1) C 5 - C 6 0.72 10.63 0.078 19. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.66 10.53 0.075 20. CR ( 1) C 5 / 53. RY*( 2) C 4 1.62 10.76 0.118 20. CR ( 1) C 5 / 73. RY*( 2) C 6 1.62 10.76 0.118 20. CR ( 1) C 5 /108. BD*( 1) C 1 - C 6 0.72 10.63 0.078 20. CR ( 1) C 5 /112. BD*( 1) C 3 - C 4 0.72 10.63 0.078 20. CR ( 1) C 5 /116. BD*( 1) C 4 - H 10 0.66 10.53 0.075 20. CR ( 1) C 5 /120. BD*( 1) C 6 - H 12 0.66 10.53 0.075 21. CR ( 1) C 6 / 23. RY*( 2) C 1 1.62 10.76 0.118 21. CR ( 1) C 6 / 63. RY*( 2) C 5 1.62 10.76 0.118 21. CR ( 1) C 6 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 21. CR ( 1) C 6 /109. BD*( 1) C 1 - H 7 0.66 10.53 0.075 21. CR ( 1) C 6 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 21. CR ( 1) C 6 /119. BD*( 1) C 5 - H 11 0.66 10.53 0.075 107. BD*( 2) C 1 - C 2 / 25. RY*( 4) C 1 1.70 0.72 0.077 107. BD*( 2) C 1 - C 2 / 35. RY*( 4) C 2 1.70 0.72 0.077 113. BD*( 2) C 3 - C 4 / 45. RY*( 4) C 3 1.70 0.72 0.077 113. BD*( 2) C 3 - C 4 / 55. RY*( 4) C 4 1.70 0.72 0.077 118. BD*( 2) C 5 - C 6 / 65. RY*( 4) C 5 1.70 0.72 0.077 118. BD*( 2) C 5 - C 6 / 75. RY*( 4) C 6 1.70 0.72 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H6) 1. BD ( 1) C 1 - C 2 1.98097 -0.68194 108(g),110(g),114(v),120(v) 43(v),73(v),109(g),111(g) 42(v),72(v) 2. BD ( 2) C 1 - C 2 1.66514 -0.23792 113(v),118(v),45(v),75(v) 3. BD ( 1) C 1 - C 6 1.98097 -0.68194 106(g),117(g),111(v),119(v) 33(v),63(v),109(g),120(g) 32(v),62(v) 4. BD ( 1) C 1 - H 7 1.98305 -0.51225 110(v),117(v),32(v),72(v) 106(g),108(g) 5. BD ( 1) C 2 - C 3 1.98097 -0.68194 106(g),112(g),109(v),116(v) 23(v),53(v),111(g),114(g) 22(v),52(v) 6. BD ( 1) C 2 - H 8 1.98305 -0.51225 108(v),112(v),22(v),42(v) 106(g),110(g) 7. BD ( 1) C 3 - C 4 1.98097 -0.68194 110(g),115(g),111(v),119(v) 33(v),63(v),114(g),116(g) 32(v),62(v) 8. BD ( 2) C 3 - C 4 1.66514 -0.23792 107(v),118(v),35(v),65(v) 9. BD ( 1) C 3 - H 9 1.98305 -0.51225 106(v),115(v),32(v),52(v) 110(g),112(g) 10. BD ( 1) C 4 - C 5 1.98097 -0.68194 112(g),117(g),114(v),120(v) 43(v),73(v),116(g),119(g) 42(v),72(v) 11. BD ( 1) C 4 - H 10 1.98305 -0.51225 110(v),117(v),42(v),62(v) 112(g),115(g) 12. BD ( 1) C 5 - C 6 1.98097 -0.68194 108(g),115(g),109(v),116(v) 23(v),53(v),119(g),120(g) 22(v),52(v) 13. BD ( 2) C 5 - C 6 1.66514 -0.23792 107(v),113(v),25(v),55(v) 14. BD ( 1) C 5 - H 11 1.98305 -0.51225 108(v),112(v),52(v),72(v) 115(g),117(g) 15. BD ( 1) C 6 - H 12 1.98305 -0.51225 106(v),115(v),22(v),62(v) 108(g),117(g) 16. CR ( 1) C 1 1.99911 -10.04064 33(v),73(v),110(v),117(v) 111(v),120(v) 17. CR ( 1) C 2 1.99911 -10.04064 23(v),43(v),108(v),112(v) 109(v),114(v) 18. CR ( 1) C 3 1.99911 -10.04064 33(v),53(v),106(v),115(v) 111(v),116(v) 19. CR ( 1) C 4 1.99911 -10.04064 43(v),63(v),110(v),117(v) 114(v),119(v) 20. CR ( 1) C 5 1.99911 -10.04064 53(v),73(v),108(v),112(v) 116(v),120(v) 21. CR ( 1) C 6 1.99911 -10.04064 23(v),63(v),106(v),115(v) 109(v),119(v) 22. RY*( 1) C 1 0.00483 1.27848 23. RY*( 2) C 1 0.00273 0.71499 24. RY*( 3) C 1 0.00061 1.93065 25. RY*( 4) C 1 0.00040 0.76547 26. RY*( 5) C 1 0.00023 1.11032 27. RY*( 6) C 1 0.00010 2.42537 28. RY*( 7) C 1 0.00005 3.50312 29. RY*( 8) C 1 0.00001 2.57114 30. RY*( 9) C 1 0.00000 1.79012 31. RY*( 10) C 1 0.00001 2.85250 32. RY*( 1) C 2 0.00483 1.27848 33. RY*( 2) C 2 0.00273 0.71499 34. RY*( 3) C 2 0.00061 1.93065 35. RY*( 4) C 2 0.00040 0.76547 36. RY*( 5) C 2 0.00023 1.11032 37. RY*( 6) C 2 0.00010 2.42537 38. RY*( 7) C 2 0.00005 3.50312 39. RY*( 8) C 2 0.00001 2.43688 40. RY*( 9) C 2 0.00000 1.79012 41. RY*( 10) C 2 0.00001 2.98676 42. RY*( 1) C 3 0.00483 1.27848 43. RY*( 2) C 3 0.00273 0.71499 44. RY*( 3) C 3 0.00061 1.93065 45. RY*( 4) C 3 0.00040 0.76547 46. RY*( 5) C 3 0.00023 1.11032 47. RY*( 6) C 3 0.00010 2.42537 48. RY*( 7) C 3 0.00005 3.50312 49. RY*( 8) C 3 0.00001 2.43688 50. RY*( 9) C 3 0.00000 1.79012 51. RY*( 10) C 3 0.00001 2.98676 52. RY*( 1) C 4 0.00483 1.27848 53. RY*( 2) C 4 0.00273 0.71499 54. RY*( 3) C 4 0.00061 1.93065 55. RY*( 4) C 4 0.00040 0.76547 56. RY*( 5) C 4 0.00023 1.11032 57. RY*( 6) C 4 0.00010 2.42537 58. RY*( 7) C 4 0.00005 3.50312 59. RY*( 8) C 4 0.00001 2.57114 60. RY*( 9) C 4 0.00000 1.79012 61. RY*( 10) C 4 0.00001 2.85250 62. RY*( 1) C 5 0.00483 1.27848 63. RY*( 2) C 5 0.00273 0.71499 64. RY*( 3) C 5 0.00061 1.93065 65. RY*( 4) C 5 0.00040 0.76547 66. RY*( 5) C 5 0.00023 1.11032 67. RY*( 6) C 5 0.00010 2.42537 68. RY*( 7) C 5 0.00005 3.50312 69. RY*( 8) C 5 0.00001 2.43671 70. RY*( 9) C 5 0.00000 1.79012 71. RY*( 10) C 5 0.00001 2.98693 72. RY*( 1) C 6 0.00483 1.27848 73. RY*( 2) C 6 0.00273 0.71499 74. RY*( 3) C 6 0.00061 1.93065 75. RY*( 4) C 6 0.00040 0.76547 76. RY*( 5) C 6 0.00023 1.11032 77. RY*( 6) C 6 0.00010 2.42537 78. RY*( 7) C 6 0.00005 3.50312 79. RY*( 8) C 6 0.00001 2.43671 80. RY*( 9) C 6 0.00000 1.79012 81. RY*( 10) C 6 0.00001 2.98693 82. RY*( 1) H 7 0.00083 0.57384 83. RY*( 2) H 7 0.00012 2.23636 84. RY*( 3) H 7 0.00006 2.54044 85. RY*( 4) H 7 0.00001 3.02158 86. RY*( 1) H 8 0.00083 0.57384 87. RY*( 2) H 8 0.00012 2.23636 88. RY*( 3) H 8 0.00006 2.54044 89. RY*( 4) H 8 0.00001 3.02158 90. RY*( 1) H 9 0.00083 0.57384 91. RY*( 2) H 9 0.00012 2.23636 92. RY*( 3) H 9 0.00006 2.54044 93. RY*( 4) H 9 0.00001 3.02158 94. RY*( 1) H 10 0.00083 0.57384 95. RY*( 2) H 10 0.00012 2.23636 96. RY*( 3) H 10 0.00006 2.54044 97. RY*( 4) H 10 0.00001 3.02158 98. RY*( 1) H 11 0.00083 0.57384 99. RY*( 2) H 11 0.00012 2.23636 100. RY*( 3) H 11 0.00006 2.54044 101. RY*( 4) H 11 0.00001 3.02158 102. RY*( 1) H 12 0.00083 0.57384 103. RY*( 2) H 12 0.00012 2.23636 104. RY*( 3) H 12 0.00006 2.54044 105. RY*( 4) H 12 0.00001 3.02158 106. BD*( 1) C 1 - C 2 0.01576 0.58811 107. BD*( 2) C 1 - C 2 0.33259 0.04289 113(v),118(v),25(g),35(g) 108. BD*( 1) C 1 - C 6 0.01576 0.58811 109. BD*( 1) C 1 - H 7 0.01226 0.48605 110. BD*( 1) C 2 - C 3 0.01576 0.58811 111. BD*( 1) C 2 - H 8 0.01226 0.48605 112. BD*( 1) C 3 - C 4 0.01576 0.58811 113. BD*( 2) C 3 - C 4 0.33259 0.04289 107(v),118(v),45(g),55(g) 114. BD*( 1) C 3 - H 9 0.01226 0.48605 115. BD*( 1) C 4 - C 5 0.01576 0.58811 116. BD*( 1) C 4 - H 10 0.01226 0.48605 117. BD*( 1) C 5 - C 6 0.01576 0.58811 118. BD*( 2) C 5 - C 6 0.33259 0.04289 107(v),113(v),65(g),75(g) 119. BD*( 1) C 5 - H 11 0.01226 0.48605 120. BD*( 1) C 6 - H 12 0.01226 0.48605 ------------------------------- Total Lewis 40.77421 ( 97.0814%) Valence non-Lewis 1.16585 ( 2.7758%) Rydberg non-Lewis 0.05994 ( 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 --- -0.0088 -0.0042 -0.0041 11.3041 11.3041 15.5388 Low frequencies --- 414.2825 414.2825 621.2723 Diagonal vibrational polarizability: 0.2794469 0.2794698 4.1455695 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 -- 414.2825 414.2825 621.2723 Red. masses -- 2.9411 2.9411 6.0765 Frc consts -- 0.2974 0.2974 1.3819 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 0.05 0.00 0.00 0.24 0.14 -0.16 0.00 2 6 0.00 0.00 0.18 0.00 0.00 -0.16 0.31 0.19 0.00 3 6 0.00 0.00 -0.23 0.00 0.00 -0.07 -0.11 0.21 0.00 4 6 0.00 0.00 0.05 0.00 0.00 0.24 -0.14 0.16 0.00 5 6 0.00 0.00 0.18 0.00 0.00 -0.16 -0.31 -0.19 0.00 6 6 0.00 0.00 -0.23 0.00 0.00 -0.07 0.11 -0.21 0.00 7 1 0.00 0.00 0.11 0.00 0.00 0.51 -0.20 -0.16 0.00 8 1 0.00 0.00 0.39 0.00 0.00 -0.35 0.32 0.17 0.00 9 1 0.00 0.00 -0.50 0.00 0.00 -0.16 -0.26 -0.06 0.00 10 1 0.00 0.00 0.11 0.00 0.00 0.51 0.20 0.16 0.00 11 1 0.00 0.00 0.39 0.00 0.00 -0.35 -0.32 -0.17 0.00 12 1 0.00 0.00 -0.50 0.00 0.00 -0.16 0.26 0.06 0.00 4 5 6 E2G A2U B2G Frequencies -- 621.2723 694.1145 718.1409 Red. masses -- 6.0765 1.0848 3.8705 Frc consts -- 1.3819 0.3079 1.1761 IR Inten -- 0.0000 74.2187 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.32 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 -0.09 0.12 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 -0.30 0.08 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 -0.07 -0.32 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 0.09 -0.12 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 0.30 -0.08 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 -0.10 0.32 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 0.10 -0.20 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 -0.20 0.26 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 0.10 -0.32 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 -0.10 0.20 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 0.20 -0.26 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 E1G E1G E2U Frequencies -- 864.9352 864.9352 974.3236 Red. masses -- 1.2476 1.2476 1.3595 Frc consts -- 0.5499 0.5499 0.7604 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 -0.01 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 0.09 4 6 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 -0.01 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 0.09 7 1 0.00 0.00 0.07 0.00 0.00 0.57 0.00 0.00 0.07 8 1 0.00 0.00 -0.46 0.00 0.00 0.34 0.00 0.00 0.46 9 1 0.00 0.00 -0.52 0.00 0.00 -0.23 0.00 0.00 -0.52 10 1 0.00 0.00 -0.07 0.00 0.00 -0.57 0.00 0.00 0.07 11 1 0.00 0.00 0.46 0.00 0.00 -0.34 0.00 0.00 0.46 12 1 0.00 0.00 0.52 0.00 0.00 0.23 0.00 0.00 -0.52 10 11 12 E2U B2G B1U Frequencies -- 974.3236 1012.9716 1017.9236 Red. masses -- 1.3595 1.2237 6.5561 Frc consts -- 0.7604 0.7398 4.0024 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 0.06 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 0.06 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 -0.34 0.00 0.00 -0.40 -0.25 -0.14 0.00 9 1 0.00 0.00 -0.22 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 -0.34 0.00 0.00 0.40 -0.25 -0.14 0.00 12 1 0.00 0.00 -0.22 0.00 0.00 -0.40 0.25 -0.14 0.00 13 14 15 A1G E1U E1U Frequencies -- 1019.7956 1066.9465 1066.9465 Red. masses -- 6.0147 1.6868 1.6868 Frc consts -- 3.6854 1.1313 1.1313 IR Inten -- 0.0000 3.3711 3.3725 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.28 0.00 -0.08 -0.01 0.00 -0.01 0.12 0.00 2 6 0.24 0.14 0.00 0.06 0.09 0.00 0.09 -0.02 0.00 3 6 0.24 -0.14 0.00 0.08 -0.08 0.00 -0.08 -0.04 0.00 4 6 0.00 -0.28 0.00 -0.08 -0.01 0.00 -0.01 0.12 0.00 5 6 -0.24 -0.14 0.00 0.06 0.09 0.00 0.09 -0.02 0.00 6 6 -0.24 0.14 0.00 0.08 -0.08 0.00 -0.08 -0.04 0.00 7 1 0.00 0.30 0.00 -0.54 -0.01 0.00 -0.06 0.13 0.00 8 1 0.26 0.15 0.00 -0.07 0.33 0.00 0.28 -0.34 0.00 9 1 0.26 -0.15 0.00 -0.01 -0.25 0.00 -0.29 -0.41 0.00 10 1 0.00 -0.30 0.00 -0.54 -0.01 0.00 -0.06 0.13 0.00 11 1 -0.26 -0.15 0.00 -0.07 0.33 0.00 0.28 -0.34 0.00 12 1 -0.26 0.15 0.00 -0.01 -0.25 0.00 -0.29 -0.41 0.00 16 17 18 B2U E2G E2G Frequencies -- 1180.0050 1202.8740 1202.8740 Red. masses -- 1.0808 1.1344 1.1344 Frc consts -- 0.8867 0.9671 0.9671 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 0.04 0.00 0.00 0.05 0.00 0.00 2 6 -0.02 0.03 0.00 -0.03 0.05 0.00 0.01 -0.01 0.00 3 6 -0.02 -0.03 0.00 -0.01 -0.01 0.00 0.03 0.05 0.00 4 6 0.03 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 5 6 -0.02 0.03 0.00 0.03 -0.05 0.00 -0.01 0.01 0.00 6 6 -0.02 -0.03 0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 7 1 0.41 0.00 0.00 0.39 0.00 0.00 0.42 0.00 0.00 8 1 -0.20 0.35 0.00 -0.28 0.48 0.00 0.07 -0.11 0.00 9 1 -0.20 -0.35 0.00 -0.08 -0.14 0.00 0.27 0.48 0.00 10 1 0.41 0.00 0.00 -0.39 0.00 0.00 -0.42 0.00 0.00 11 1 -0.20 0.35 0.00 0.28 -0.48 0.00 -0.07 0.11 0.00 12 1 -0.20 -0.35 0.00 0.08 0.14 0.00 -0.27 -0.48 0.00 19 20 21 B2U A2G E1U Frequencies -- 1356.1206 1381.1616 1524.9518 Red. masses -- 6.6504 1.2476 2.0344 Frc consts -- 7.2061 1.4022 2.7873 IR Inten -- 0.0000 0.0000 6.6427 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 -0.04 -0.09 0.00 2 6 -0.15 0.25 0.00 -0.03 0.05 0.00 -0.09 0.11 0.00 3 6 -0.15 -0.25 0.00 0.03 0.05 0.00 0.11 0.06 0.00 4 6 0.29 0.00 0.00 0.06 0.00 0.00 -0.04 -0.09 0.00 5 6 -0.15 0.25 0.00 0.03 -0.05 0.00 -0.09 0.11 0.00 6 6 -0.15 -0.25 0.00 -0.03 -0.05 0.00 0.11 0.06 0.00 7 1 -0.28 0.00 0.00 0.40 0.00 0.00 0.14 -0.11 0.00 8 1 0.14 -0.25 0.00 0.20 -0.35 0.00 0.23 -0.46 0.00 9 1 0.14 0.25 0.00 -0.20 -0.35 0.00 -0.12 -0.37 0.00 10 1 -0.28 0.00 0.00 -0.40 0.00 0.00 0.14 -0.11 0.00 11 1 0.14 -0.25 0.00 -0.20 0.35 0.00 0.23 -0.46 0.00 12 1 0.14 0.25 0.00 0.20 0.35 0.00 -0.12 -0.37 0.00 22 23 24 E1U E2G E2G Frequencies -- 1524.9518 1653.2271 1653.2271 Red. masses -- 2.0344 5.3876 5.3876 Frc consts -- 2.7873 8.6758 8.6758 IR Inten -- 6.6425 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.02 0.00 0.27 -0.08 0.00 0.19 0.12 0.00 2 6 -0.06 -0.08 0.00 -0.21 0.23 0.00 -0.04 -0.19 0.00 3 6 0.00 0.12 0.00 0.12 -0.10 0.00 0.18 0.28 0.00 4 6 0.14 -0.02 0.00 -0.27 0.08 0.00 -0.19 -0.12 0.00 5 6 -0.06 -0.08 0.00 0.21 -0.23 0.00 0.04 0.19 0.00 6 6 0.00 0.12 0.00 -0.12 0.10 0.00 -0.18 -0.28 0.00 7 1 -0.52 -0.03 0.00 -0.34 -0.09 0.00 -0.23 0.14 0.00 8 1 -0.17 0.06 0.00 0.12 -0.36 0.00 -0.22 0.08 0.00 9 1 -0.26 -0.29 0.00 0.16 -0.06 0.00 -0.20 -0.36 0.00 10 1 -0.52 -0.03 0.00 0.34 0.09 0.00 0.23 -0.14 0.00 11 1 -0.17 0.06 0.00 -0.12 0.36 0.00 0.22 -0.08 0.00 12 1 -0.26 -0.29 0.00 -0.16 0.06 0.00 0.20 0.36 0.00 25 26 27 B1U E2G E2G Frequencies -- 3172.3491 3181.9225 3181.9225 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4238 6.4877 6.4877 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 -0.03 0.00 0.00 0.04 0.00 2 6 0.03 0.02 0.00 -0.01 -0.01 0.00 -0.04 -0.02 0.00 3 6 -0.03 0.02 0.00 0.04 -0.02 0.00 0.01 0.00 0.00 4 6 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 5 6 0.03 0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.00 6 6 -0.03 0.02 0.00 -0.04 0.02 0.00 -0.01 0.00 0.00 7 1 0.00 0.41 0.00 0.00 0.39 0.00 0.00 -0.42 0.00 8 1 -0.35 -0.20 0.00 0.15 0.08 0.00 0.48 0.28 0.00 9 1 0.35 -0.20 0.00 -0.49 0.28 0.00 -0.11 0.06 0.00 10 1 0.00 0.41 0.00 0.00 -0.39 0.00 0.00 0.42 0.00 11 1 -0.35 -0.20 0.00 -0.15 -0.08 0.00 -0.48 -0.28 0.00 12 1 0.35 -0.20 0.00 0.49 -0.28 0.00 0.11 -0.06 0.00 28 29 30 E1U E1U A1G Frequencies -- 3197.6069 3197.6069 3208.2042 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.5984 6.5984 6.6690 IR Inten -- 46.6875 46.6860 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 2 6 0.02 0.01 0.00 0.04 0.02 0.00 -0.03 -0.02 0.00 3 6 0.04 -0.03 0.00 0.00 -0.01 0.00 -0.03 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.04 0.00 5 6 0.02 0.01 0.00 0.04 0.02 0.00 0.03 0.02 0.00 6 6 0.04 -0.03 0.00 0.00 -0.01 0.00 0.03 -0.02 0.00 7 1 0.00 0.34 0.00 0.00 -0.46 0.00 0.00 0.41 0.00 8 1 -0.19 -0.12 0.00 -0.46 -0.26 0.00 0.35 0.20 0.00 9 1 -0.49 0.29 0.00 -0.06 0.04 0.00 0.35 -0.20 0.00 10 1 0.00 0.34 0.00 0.00 -0.46 0.00 0.00 -0.41 0.00 11 1 -0.19 -0.12 0.00 -0.46 -0.26 0.00 -0.35 -0.20 0.00 12 1 -0.49 0.29 0.00 -0.06 0.04 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 -- 317.16900 317.16900 634.33799 X 0.89869 0.43859 0.00000 Y -0.43859 0.89869 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.27308 0.27308 0.13654 Rotational constants (GHZ): 5.69016 5.69016 2.84508 Zero-point vibrational energy 264168.2 (Joules/Mol) 63.13771 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 596.06 596.06 893.87 893.87 998.67 (Kelvin) 1033.24 1244.45 1244.45 1401.83 1401.83 1457.44 1464.56 1467.26 1535.10 1535.10 1697.76 1730.67 1730.67 1951.15 1987.18 2194.06 2194.06 2378.62 2378.62 4564.30 4578.07 4578.07 4600.64 4600.64 4615.88 Zero-point correction= 0.100616 (Hartree/Particle) Thermal correction to Energy= 0.105005 Thermal correction to Enthalpy= 0.105950 Thermal correction to Gibbs Free Energy= 0.075500 Sum of electronic and zero-point Energies= -232.157598 Sum of electronic and thermal Energies= -232.153209 Sum of electronic and thermal Enthalpies= -232.152265 Sum of electronic and thermal Free Energies= -232.182714 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.892 17.142 64.086 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 20.721 Vibrational 64.114 11.180 4.385 Vibration 1 0.778 1.439 0.912 Vibration 2 0.778 1.439 0.912 Q Log10(Q) Ln(Q) Total Bot 0.187200D-34 -34.727694 -79.963470 Total V=0 0.356873D+12 11.552514 26.600647 Vib (Bot) 0.916644D-46 -46.037799 -106.005950 Vib (Bot) 1 0.425685D+00 -0.370912 -0.854057 Vib (Bot) 2 0.425685D+00 -0.370912 -0.854057 Vib (V=0) 0.174747D+01 0.242409 0.558167 Vib (V=0) 1 0.115666D+01 0.063207 0.145540 Vib (V=0) 2 0.115666D+01 0.063207 0.145540 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.753557D+04 3.877116 8.927390 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000101882 0.000000000 2 6 0.000088232 0.000050941 0.000000000 3 6 0.000088232 -0.000050941 0.000000000 4 6 0.000000000 -0.000101882 0.000000000 5 6 -0.000088232 -0.000050941 0.000000000 6 6 -0.000088232 0.000050941 0.000000000 7 1 0.000000000 -0.000017607 0.000000000 8 1 -0.000015248 -0.000008804 0.000000000 9 1 -0.000015248 0.000008804 0.000000000 10 1 0.000000000 0.000017607 0.000000000 11 1 0.000015248 0.000008804 0.000000000 12 1 0.000015248 -0.000008804 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101882 RMS 0.000042210 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 --- 0.01480 0.01480 0.02882 0.03254 0.05077 Eigenvalues --- 0.05077 0.05405 0.06395 0.06395 0.07755 Eigenvalues --- 0.07755 0.10399 0.10399 0.17873 0.19007 Eigenvalues --- 0.19070 0.19070 0.19756 0.28168 0.39398 Eigenvalues --- 0.39398 0.68019 0.68019 0.82051 0.95021 Eigenvalues --- 1.03727 1.11295 1.11295 1.29110 1.29110 Angle between quadratic step and forces= 43.88 degrees. ClnCor: largest displacement from symmetrization is 1.04D-12 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 5. 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 2.63851 0.00010 0.00000 0.00016 0.00016 2.63868 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 2.28502 0.00009 0.00000 0.00014 0.00014 2.28516 Y2 1.31926 0.00005 0.00000 0.00008 0.00008 1.31934 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 2.28502 0.00009 0.00000 0.00014 0.00014 2.28516 Y3 -1.31926 -0.00005 0.00000 -0.00008 -0.00008 -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 -2.63851 -0.00010 0.00000 -0.00016 -0.00016 -2.63868 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -2.28502 -0.00009 0.00000 -0.00014 -0.00014 -2.28516 Y5 -1.31926 -0.00005 0.00000 -0.00008 -0.00008 -1.31934 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -2.28502 -0.00009 0.00000 -0.00014 -0.00014 -2.28516 Y6 1.31926 0.00005 0.00000 0.00008 0.00008 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 4.69147 -0.00002 0.00000 0.00011 0.00011 4.69158 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 4.06293 -0.00002 0.00000 0.00010 0.00010 4.06303 Y8 2.34573 -0.00001 0.00000 0.00006 0.00006 2.34579 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 4.06293 -0.00002 0.00000 0.00010 0.00010 4.06303 Y9 -2.34573 0.00001 0.00000 -0.00006 -0.00006 -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 -4.69147 0.00002 0.00000 -0.00011 -0.00011 -4.69158 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -4.06293 0.00002 0.00000 -0.00010 -0.00010 -4.06303 Y11 -2.34573 0.00001 0.00000 -0.00006 -0.00006 -2.34579 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -4.06293 0.00002 0.00000 -0.00010 -0.00010 -4.06303 Y12 2.34573 -0.00001 0.00000 0.00006 0.00006 2.34579 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000165 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-4.446350D-08 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 11 13:21:00 2018.