Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7120. 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 24-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sk716\Gaussian 2\sk_c6h6_freq_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 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=-5,75=-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; --------- C6H6 freq --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 1.3962 0. C 1.20914 0.6981 0. C 1.20914 -0.6981 0. C 0. -1.3962 0. C -1.20914 -0.6981 0. C -1.20914 0.6981 0. H 0. 2.48226 0. H 2.1497 1.24113 0. H 2.1497 -1.24113 0. H 0. -2.48226 0. H -2.1497 -1.24113 0. H -2.1497 1.24113 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 1.396200 0.000000 2 6 0 1.209144 0.698100 0.000000 3 6 0 1.209144 -0.698100 0.000000 4 6 0 0.000000 -1.396200 0.000000 5 6 0 -1.209144 -0.698100 0.000000 6 6 0 -1.209144 0.698100 0.000000 7 1 0 0.000000 2.482264 0.000000 8 1 0 2.149704 1.241132 0.000000 9 1 0 2.149704 -1.241132 0.000000 10 1 0 0.000000 -2.482264 0.000000 11 1 0 -2.149704 -1.241132 0.000000 12 1 0 -2.149704 1.241132 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396199 0.000000 3 C 2.418289 1.396200 0.000000 4 C 2.792400 2.418289 1.396199 0.000000 5 C 2.418289 2.792399 2.418288 1.396199 0.000000 6 C 1.396199 2.418288 2.792399 2.418289 1.396200 7 H 1.086064 2.155289 3.402462 3.878464 3.402462 8 H 2.155290 1.086065 2.155290 3.402462 3.878464 9 H 3.402462 2.155290 1.086065 2.155290 3.402461 10 H 3.878464 3.402462 2.155289 1.086064 2.155289 11 H 3.402462 3.878464 3.402461 2.155290 1.086065 12 H 2.155290 3.402461 3.878464 3.402462 2.155290 6 7 8 9 10 6 C 0.000000 7 H 2.155289 0.000000 8 H 3.402461 2.482264 0.000000 9 H 3.878464 4.299408 2.482264 0.000000 10 H 3.402462 4.964528 4.299408 2.482264 0.000000 11 H 2.155290 4.299408 4.964529 4.299408 2.482264 12 H 1.086065 2.482264 4.299408 4.964529 4.299408 11 12 11 H 0.000000 12 H 2.482264 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 1.396200 0.000000 2 6 0 1.209145 0.698100 0.000000 3 6 0 1.209145 -0.698100 0.000000 4 6 0 0.000000 -1.396200 0.000000 5 6 0 -1.209145 -0.698100 0.000000 6 6 0 -1.209145 0.698100 0.000000 7 1 0 0.000000 2.482264 0.000000 8 1 0 2.149704 1.241132 0.000000 9 1 0 2.149704 -1.241132 0.000000 10 1 0 0.000000 -2.482264 0.000000 11 1 0 -2.149704 -1.241132 0.000000 12 1 0 -2.149704 1.241132 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6907546 5.6907546 2.8453773 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 203.2648665251 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 4.39D-04 NBF= 26 19 6 9 6 9 26 19 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 26 19 6 9 6 9 26 19 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (B2G) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (B1U) (A2G) (A2U) (A1G) (E2G) (E2G) (A1G) (E1G) (E1G) (E1U) (E1U) (E2U) (E2U) (B2G) (B1U) (E2G) (E2G) (E1U) (E1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E1G) (E1G) (E2U) (E2U) (E2G) (E2G) (B2U) (A1G) (A1G) (E1U) (E1U) (B1U) (E2G) (E2G) (E2U) (E2U) (B2G) (E1U) (E1U) (E1G) (E1G) (E2G) (E2G) (A2U) (E1G) (E1G) (B2U) (E1U) (E1U) (E2G) (E2G) (B1U) (A2G) (E2U) (E2U) (A1U) (B2G) (E2G) (E2G) (E1U) (E1U) (B1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -232.258201583 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -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 0.10774356D+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=29903502. 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= 8.68D+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= 3.13D+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= 8.04D-09 2.13D-05. 5 vectors produced by pass 7 Test12= 2.31D-14 1.11D-08 XBig12= 4.01D-11 1.76D-06. 3 vectors produced by pass 8 Test12= 2.31D-14 1.11D-08 XBig12= 3.45D-13 1.18D-07. InvSVY: IOpt=1 It= 1 EMax= 6.24D-16 Solved reduced A of dimension 70 with 9 vectors. Isotropic polarizability for W= 0.000000 54.98 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 -- -10.18793 -10.18766 -10.18766 -10.18711 -10.18711 Alpha occ. eigenvalues -- -10.18684 -0.84677 -0.74005 -0.74005 -0.59740 Alpha occ. eigenvalues -- -0.59740 -0.51795 -0.45822 -0.43854 -0.41656 Alpha occ. eigenvalues -- -0.41656 -0.35998 -0.33961 -0.33961 -0.24691 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00267 0.00267 0.09117 0.14517 0.14517 Alpha virt. eigenvalues -- 0.16190 0.18187 0.18187 0.19074 0.30073 Alpha virt. eigenvalues -- 0.30073 0.31821 0.31821 0.46726 0.52701 Alpha virt. eigenvalues -- 0.54833 0.55040 0.56114 0.59184 0.60125 Alpha virt. eigenvalues -- 0.60125 0.60153 0.60153 0.62467 0.62467 Alpha virt. eigenvalues -- 0.66713 0.66713 0.74251 0.81990 0.81990 Alpha virt. eigenvalues -- 0.82632 0.84428 0.84428 0.92466 0.93700 Alpha virt. eigenvalues -- 0.93700 0.95845 1.07892 1.07892 1.12962 Alpha virt. eigenvalues -- 1.12962 1.20179 1.26174 1.30038 1.40666 Alpha virt. eigenvalues -- 1.40666 1.42837 1.42837 1.43163 1.43163 Alpha virt. eigenvalues -- 1.75003 1.75784 1.81489 1.88214 1.92377 Alpha virt. eigenvalues -- 1.92377 1.96914 1.96914 1.97803 1.97803 Alpha virt. eigenvalues -- 2.02383 2.07417 2.07417 2.29654 2.29654 Alpha virt. eigenvalues -- 2.35669 2.35669 2.36699 2.41103 2.41496 Alpha virt. eigenvalues -- 2.41496 2.44331 2.44331 2.49464 2.49464 Alpha virt. eigenvalues -- 2.52597 2.59337 2.60038 2.60038 2.65788 Alpha virt. eigenvalues -- 2.77196 2.81149 2.81149 3.04931 3.04931 Alpha virt. eigenvalues -- 3.19265 3.23528 3.24815 3.24815 3.39478 Alpha virt. eigenvalues -- 3.50924 3.50924 3.95290 4.13047 4.16187 Alpha virt. eigenvalues -- 4.16187 4.43905 4.43905 4.83092 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (E1U)--O (E1U)--O (E2G)--O (E2G)--O Eigenvalues -- -10.18793 -10.18766 -10.18766 -10.18711 -10.18711 1 1 C 1S 0.40513 0.57308 0.00000 0.00000 0.57330 2 2S 0.01974 0.02840 0.00000 0.00000 0.02884 3 2PX 0.00000 0.00000 -0.00030 -0.00023 0.00000 4 2PY 0.00014 0.00000 0.00000 0.00000 -0.00018 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00254 -0.00579 0.00000 0.00000 -0.01154 7 3PX 0.00000 0.00000 0.00150 0.00148 0.00000 8 3PY -0.00035 0.00044 0.00000 0.00000 0.00260 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00403 -0.00554 0.00000 0.00000 -0.00502 11 4YY -0.00391 -0.00544 0.00000 0.00000 -0.00510 12 4ZZ -0.00406 -0.00557 0.00000 0.00000 -0.00543 13 4XY 0.00000 0.00000 0.00004 0.00014 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.40513 0.28654 0.49630 0.49650 -0.28665 17 2S 0.01974 0.01420 0.02460 0.02498 -0.01442 18 2PX 0.00012 0.00013 -0.00008 -0.00008 0.00018 19 2PY 0.00007 -0.00023 0.00013 -0.00018 -0.00013 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00254 -0.00289 -0.00501 -0.01000 0.00577 22 3PX -0.00030 -0.00046 0.00070 0.00158 -0.00177 23 3PY -0.00017 0.00124 -0.00046 0.00177 0.00046 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00394 -0.00276 -0.00472 -0.00445 0.00245 26 4YY -0.00400 -0.00273 -0.00480 -0.00432 0.00261 27 4ZZ -0.00406 -0.00278 -0.00482 -0.00471 0.00272 28 4XY 0.00006 0.00004 0.00003 0.00000 0.00008 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.40513 -0.28654 0.49630 -0.49650 -0.28665 32 2S 0.01974 -0.01420 0.02460 -0.02498 -0.01442 33 2PX 0.00012 -0.00013 -0.00008 0.00008 0.00018 34 2PY -0.00007 -0.00023 -0.00013 -0.00018 0.00013 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00254 0.00289 -0.00501 0.01000 0.00577 37 3PX -0.00030 0.00046 0.00070 -0.00158 -0.00177 38 3PY 0.00017 0.00124 0.00046 0.00177 -0.00046 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00394 0.00276 -0.00472 0.00445 0.00245 41 4YY -0.00400 0.00273 -0.00480 0.00432 0.00261 42 4ZZ -0.00406 0.00278 -0.00482 0.00471 0.00272 43 4XY -0.00006 0.00004 -0.00003 0.00000 -0.00008 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.40513 -0.57308 0.00000 0.00000 0.57330 47 2S 0.01974 -0.02840 0.00000 0.00000 0.02884 48 2PX 0.00000 0.00000 -0.00030 0.00023 0.00000 49 2PY -0.00014 0.00000 0.00000 0.00000 0.00018 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00254 0.00579 0.00000 0.00000 -0.01154 52 3PX 0.00000 0.00000 0.00150 -0.00148 0.00000 53 3PY 0.00035 0.00044 0.00000 0.00000 -0.00260 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00403 0.00554 0.00000 0.00000 -0.00502 56 4YY -0.00391 0.00544 0.00000 0.00000 -0.00510 57 4ZZ -0.00406 0.00557 0.00000 0.00000 -0.00543 58 4XY 0.00000 0.00000 -0.00004 0.00014 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.40513 -0.28654 -0.49630 0.49650 -0.28665 62 2S 0.01974 -0.01420 -0.02460 0.02498 -0.01442 63 2PX -0.00012 0.00013 -0.00008 0.00008 -0.00018 64 2PY -0.00007 -0.00023 0.00013 0.00018 0.00013 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00254 0.00289 0.00501 -0.01000 0.00577 67 3PX 0.00030 -0.00046 0.00070 -0.00158 0.00177 68 3PY 0.00017 0.00124 -0.00046 -0.00177 -0.00046 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00394 0.00276 0.00472 -0.00445 0.00245 71 4YY -0.00400 0.00273 0.00480 -0.00432 0.00261 72 4ZZ -0.00406 0.00278 0.00482 -0.00471 0.00272 73 4XY 0.00006 -0.00004 -0.00003 0.00000 0.00008 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.40513 0.28654 -0.49630 -0.49650 -0.28665 77 2S 0.01974 0.01420 -0.02460 -0.02498 -0.01442 78 2PX -0.00012 -0.00013 -0.00008 -0.00008 -0.00018 79 2PY 0.00007 -0.00023 -0.00013 0.00018 -0.00013 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00254 -0.00289 0.00501 0.01000 0.00577 82 3PX 0.00030 0.00046 0.00070 0.00158 0.00177 83 3PY -0.00017 0.00124 0.00046 -0.00177 0.00046 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00394 -0.00276 0.00472 0.00445 0.00245 86 4YY -0.00400 -0.00273 0.00480 0.00432 0.00261 87 4ZZ 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0.00000 0.00000 0.00000 0.00011 0.00000 116 12 H 1S 0.03804 0.03015 0.01005 0.00000 0.00190 117 2S 0.02565 0.02845 0.00948 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 0.00269 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 0.22184 92 2S 0.12067 0.17049 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 0.22184 97 2S 0.12067 0.17049 98 3PX 0.00000 0.00000 0.00043 99 3PY 0.00000 0.00000 0.00000 0.00023 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 101 9 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 102 2S -0.00090 -0.00453 0.00000 -0.00005 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00002 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 9 H 1S 0.22184 102 2S 0.12067 0.17049 103 3PX 0.00000 0.00000 0.00043 104 3PY 0.00000 0.00000 0.00000 0.00023 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 106 10 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 107 2S -0.00090 -0.00453 -0.00004 -0.00001 0.00000 108 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 109 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00002 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 10 H 1S 0.22184 107 2S 0.12067 0.17049 108 3PX 0.00000 0.00000 0.00013 109 3PY 0.00000 0.00000 0.00000 0.00054 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 111 11 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 112 2S -0.00090 -0.00453 -0.00004 -0.00001 0.00000 113 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 11 H 1S 0.22184 112 2S 0.12067 0.17049 113 3PX 0.00000 0.00000 0.00043 114 3PY 0.00000 0.00000 0.00000 0.00023 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 116 12 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 117 2S -0.00090 -0.00453 0.00000 -0.00005 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.22184 117 2S 0.12067 0.17049 118 3PX 0.00000 0.00000 0.00043 119 3PY 0.00000 0.00000 0.00000 0.00023 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71314 3 2PX 0.76140 4 2PY 0.74559 5 2PZ 0.56284 6 3S 0.50814 7 3PX 0.16468 8 3PY 0.21451 9 3PZ 0.42622 10 4XX 0.00047 11 4YY 0.00085 12 4ZZ -0.02442 13 4XY 0.01090 14 4XZ 0.00610 15 4YZ 0.00210 16 2 C 1S 1.99192 17 2S 0.71314 18 2PX 0.74955 19 2PY 0.75745 20 2PZ 0.56284 21 3S 0.50814 22 3PX 0.20205 23 3PY 0.17713 24 3PZ 0.42622 25 4XX -0.00025 26 4YY -0.00045 27 4ZZ -0.02442 28 4XY 0.01292 29 4XZ 0.00310 30 4YZ 0.00510 31 3 C 1S 1.99192 32 2S 0.71314 33 2PX 0.74955 34 2PY 0.75745 35 2PZ 0.56284 36 3S 0.50814 37 3PX 0.20205 38 3PY 0.17713 39 3PZ 0.42622 40 4XX -0.00025 41 4YY -0.00045 42 4ZZ -0.02442 43 4XY 0.01292 44 4XZ 0.00310 45 4YZ 0.00510 46 4 C 1S 1.99192 47 2S 0.71314 48 2PX 0.76140 49 2PY 0.74559 50 2PZ 0.56284 51 3S 0.50814 52 3PX 0.16468 53 3PY 0.21451 54 3PZ 0.42622 55 4XX 0.00047 56 4YY 0.00085 57 4ZZ -0.02442 58 4XY 0.01090 59 4XZ 0.00610 60 4YZ 0.00210 61 5 C 1S 1.99192 62 2S 0.71314 63 2PX 0.74955 64 2PY 0.75745 65 2PZ 0.56284 66 3S 0.50814 67 3PX 0.20205 68 3PY 0.17713 69 3PZ 0.42622 70 4XX -0.00025 71 4YY -0.00045 72 4ZZ -0.02442 73 4XY 0.01292 74 4XZ 0.00310 75 4YZ 0.00510 76 6 C 1S 1.99192 77 2S 0.71314 78 2PX 0.74955 79 2PY 0.75745 80 2PZ 0.56284 81 3S 0.50814 82 3PX 0.20205 83 3PY 0.17713 84 3PZ 0.42622 85 4XX -0.00025 86 4YY -0.00045 87 4ZZ -0.02442 88 4XY 0.01292 89 4XZ 0.00310 90 4YZ 0.00510 91 7 H 1S 0.53873 92 2S 0.36397 93 3PX 0.00195 94 3PY 0.00818 95 3PZ 0.00275 96 8 H 1S 0.53873 97 2S 0.36397 98 3PX 0.00662 99 3PY 0.00351 100 3PZ 0.00275 101 9 H 1S 0.53873 102 2S 0.36397 103 3PX 0.00662 104 3PY 0.00351 105 3PZ 0.00275 106 10 H 1S 0.53873 107 2S 0.36397 108 3PX 0.00195 109 3PY 0.00818 110 3PZ 0.00275 111 11 H 1S 0.53873 112 2S 0.36397 113 3PX 0.00662 114 3PY 0.00351 115 3PZ 0.00275 116 12 H 1S 0.53873 117 2S 0.36397 118 3PX 0.00662 119 3PY 0.00351 120 3PZ 0.00275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803174 0.549528 -0.035802 -0.040521 -0.035802 0.549528 2 C 0.549528 4.803174 0.549528 -0.035802 -0.040521 -0.035802 3 C -0.035802 0.549528 4.803174 0.549528 -0.035802 -0.040521 4 C -0.040521 -0.035802 0.549528 4.803174 0.549528 -0.035802 5 C -0.035802 -0.040521 -0.035802 0.549528 4.803174 0.549528 6 C 0.549528 -0.035802 -0.040521 -0.035802 0.549528 4.803174 7 H 0.368560 -0.042251 0.004829 0.000601 0.004829 -0.042251 8 H -0.042251 0.368560 -0.042251 0.004829 0.000601 0.004829 9 H 0.004829 -0.042251 0.368560 -0.042251 0.004829 0.000601 10 H 0.000601 0.004829 -0.042251 0.368560 -0.042251 0.004829 11 H 0.004829 0.000601 0.004829 -0.042251 0.368560 -0.042251 12 H -0.042251 0.004829 0.000601 0.004829 -0.042251 0.368560 7 8 9 10 11 12 1 C 0.368560 -0.042251 0.004829 0.000601 0.004829 -0.042251 2 C -0.042251 0.368560 -0.042251 0.004829 0.000601 0.004829 3 C 0.004829 -0.042251 0.368560 -0.042251 0.004829 0.000601 4 C 0.000601 0.004829 -0.042251 0.368560 -0.042251 0.004829 5 C 0.004829 0.000601 0.004829 -0.042251 0.368560 -0.042251 6 C -0.042251 0.004829 0.000601 0.004829 -0.042251 0.368560 7 H 0.634534 -0.006454 -0.000189 0.000015 -0.000189 -0.006454 8 H -0.006454 0.634534 -0.006454 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006454 0.634534 -0.006454 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006454 0.634534 -0.006454 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006454 0.634534 -0.006454 12 H -0.006454 -0.000189 0.000015 -0.000189 -0.006454 0.634534 Mulliken charges: 1 1 C -0.084421 2 C -0.084421 3 C -0.084421 4 C -0.084421 5 C -0.084421 6 C -0.084421 7 H 0.084421 8 H 0.084421 9 H 0.084421 10 H 0.084421 11 H 0.084421 12 H 0.084421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 APT charges: 1 1 C -0.015244 2 C -0.015256 3 C -0.015256 4 C -0.015244 5 C -0.015256 6 C -0.015256 7 H 0.015258 8 H 0.015260 9 H 0.015260 10 H 0.015258 11 H 0.015260 12 H 0.015260 Sum of APT charges = 0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000014 2 C 0.000004 3 C 0.000004 4 C 0.000014 5 C 0.000004 6 C 0.000004 Electronic spatial extent (au): = 458.0752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4726 YY= -31.4726 ZZ= -38.5314 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3529 YY= 2.3529 ZZ= -4.7059 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= -270.6776 YYYY= -270.6776 ZZZZ= -39.8989 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2259 XXZZ= -60.4099 YYZZ= -60.4099 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032648665251D+02 E-N=-9.439012684950D+02 KE= 2.299465807166D+02 Symmetry AG KE= 7.407549071239D+01 Symmetry B1G KE= 3.748031063757D+01 Symmetry B2G KE= 2.235114462064D+00 Symmetry B3G KE= 2.235114462064D+00 Symmetry AU KE=-8.609801167767D-17 Symmetry B1U KE= 1.864666180116D+00 Symmetry B2U KE= 7.177693646334D+01 Symmetry B3U KE= 4.027894779908D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -10.187927 15.870317 2 (E1U)--O -10.187662 15.875473 3 (E1U)--O -10.187662 15.875473 4 (E2G)--O -10.187108 15.885358 5 (E2G)--O -10.187108 15.885358 6 (B1U)--O -10.186842 15.893477 7 (A1G)--O -0.846774 1.490469 8 (E1U)--O -0.740047 1.605409 9 (E1U)--O -0.740047 1.605409 10 (E2G)--O -0.597403 1.464506 11 (E2G)--O -0.597403 1.464506 12 (A1G)--O -0.517948 0.936804 13 (B1U)--O -0.458219 1.301995 14 (B2U)--O -0.438541 1.446477 15 (E1U)--O -0.416564 1.212115 16 (E1U)--O -0.416564 1.212115 17 (A2U)--O -0.359975 0.932333 18 (E2G)--O -0.339614 1.390291 19 (E2G)--O -0.339614 1.390291 20 (E1G)--O -0.246910 1.117557 21 (E1G)--O -0.246910 1.117557 22 (E2U)--V 0.002671 1.352464 23 (E2U)--V 0.002671 1.352464 24 (A1G)--V 0.091169 0.908910 25 (E1U)--V 0.145165 0.956710 26 (E1U)--V 0.145165 0.956710 27 (B2G)--V 0.161898 1.640309 28 (E2G)--V 0.181871 1.212430 29 (E2G)--V 0.181871 1.212430 30 (B1U)--V 0.190743 1.131414 31 (E2G)--V 0.300729 1.472927 32 (E2G)--V 0.300729 1.472927 33 (E1U)--V 0.318210 1.525533 34 (E1U)--V 0.318210 1.525533 35 (B2U)--V 0.467261 1.458986 36 (A2U)--V 0.527014 1.993601 37 (B1U)--V 0.548334 2.908092 38 (A1G)--V 0.550401 1.681353 39 (A2G)--V 0.561145 1.936012 40 (A1G)--V 0.591841 1.506224 41 (E2G)--V 0.601248 2.488808 42 (E2G)--V 0.601248 2.488808 43 (E1G)--V 0.601534 2.040073 44 (E1G)--V 0.601534 2.040073 45 (E1U)--V 0.624667 1.981548 46 (E1U)--V 0.624667 1.981548 47 (E2U)--V 0.667125 2.202985 48 (E2U)--V 0.667125 2.202985 49 (B2G)--V 0.742514 2.250295 50 (E2G)--V 0.819897 2.601606 51 (E2G)--V 0.819897 2.601606 52 (B1U)--V 0.826319 2.918571 53 (E1U)--V 0.844277 2.381464 54 (E1U)--V 0.844277 2.381464 55 (A1G)--V 0.924662 2.493154 56 (E1U)--V 0.936998 2.434598 57 (E1U)--V 0.936998 2.434598 58 (A2G)--V 0.958451 2.939221 59 (E2G)--V 1.078923 2.075263 60 (E2G)--V 1.078923 2.075263 61 (E1U)--V 1.129616 2.258487 62 (E1U)--V 1.129616 2.258487 63 (B1U)--V 1.201790 2.358443 64 (B1G)--V 1.261739 2.396461 65 (A2U)--V 1.300380 2.363397 66 (E1G)--V 1.406665 2.491292 67 (E1G)--V 1.406665 2.491292 68 (E2U)--V 1.428373 2.555579 69 (E2U)--V 1.428373 2.555579 70 (E2G)--V 1.431626 2.478996 71 (E2G)--V 1.431626 2.478996 72 (A1G)--V 1.750028 2.893963 73 (B2U)--V 1.757835 3.068540 74 (A1G)--V 1.814891 3.088126 75 (B1U)--V 1.882136 2.983722 76 (E1U)--V 1.923765 3.299619 77 (E1U)--V 1.923765 3.299619 78 (E2G)--V 1.969138 3.307612 79 (E2G)--V 1.969138 3.307612 80 (E2U)--V 1.978030 3.022651 81 (E2U)--V 1.978030 3.022651 82 (B2G)--V 2.023832 2.966073 83 (E1U)--V 2.074169 3.347360 84 (E1U)--V 2.074169 3.347360 85 (E1G)--V 2.296536 3.515700 86 (E1G)--V 2.296536 3.515700 87 (E2G)--V 2.356687 3.484746 88 (E2G)--V 2.356687 3.484746 89 (A2U)--V 2.366987 3.251797 90 (B2U)--V 2.411031 3.272237 91 (E1G)--V 2.414957 3.342756 92 (E1G)--V 2.414957 3.342756 93 (E1U)--V 2.443313 3.813922 94 (E1U)--V 2.443313 3.813922 95 (E2G)--V 2.494636 4.091559 96 (E2G)--V 2.494636 4.091559 97 (B1U)--V 2.525970 3.849198 98 (A2G)--V 2.593373 3.753142 99 (E2U)--V 2.600375 3.594355 100 (E2U)--V 2.600375 3.594355 101 (A1U)--V 2.657879 3.926148 102 (B2G)--V 2.771959 3.826393 103 (E2G)--V 2.811488 4.249466 104 (E2G)--V 2.811488 4.249466 105 (E1U)--V 3.049306 4.437354 106 (E1U)--V 3.049306 4.437354 107 (B1U)--V 3.192648 5.012960 108 (A1G)--V 3.235279 4.849009 109 (E1U)--V 3.248153 4.868873 110 (E1U)--V 3.248153 4.868873 111 (A2G)--V 3.394782 4.946359 112 (E2G)--V 3.509243 5.397582 113 (E2G)--V 3.509243 5.397582 114 (B1U)--V 3.952901 5.926551 115 (A1G)--V 4.130467 10.116770 116 (E1U)--V 4.161867 10.149950 117 (E1U)--V 4.161867 10.149950 118 (E2G)--V 4.439048 9.908755 119 (E2G)--V 4.439048 9.908755 120 (B1U)--V 4.830919 10.081134 Total kinetic energy from orbitals= 2.299465807166D+02 Exact polarizability: 71.763 0.000 71.764 0.000 0.000 21.423 Approx polarizability: 119.406 0.000 119.406 0.000 0.000 32.010 ******************************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: C6H6 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 -10.04019 2 C 1 S Val( 2S) 0.96398 -0.16543 3 C 1 S Ryd( 3S) 0.00055 1.21892 4 C 1 S Ryd( 4S) 0.00003 4.03371 5 C 1 px Val( 2p) 1.06446 -0.02929 6 C 1 px Ryd( 3p) 0.00435 0.69746 7 C 1 py Val( 2p) 1.19924 -0.04845 8 C 1 py Ryd( 3p) 0.00522 1.12599 9 C 1 pz Val( 2p) 0.99845 -0.09664 10 C 1 pz Ryd( 3p) 0.00061 0.62618 11 C 1 dxy Ryd( 3d) 0.00061 2.45710 12 C 1 dxz Ryd( 3d) 0.00051 1.95260 13 C 1 dyz Ryd( 3d) 0.00030 1.90680 14 C 1 dx2y2 Ryd( 3d) 0.00076 2.58478 15 C 1 dz2 Ryd( 3d) 0.00037 2.35778 16 C 2 S Cor( 1S) 1.99910 -10.04019 17 C 2 S Val( 2S) 0.96398 -0.16543 18 C 2 S Ryd( 3S) 0.00055 1.21892 19 C 2 S Ryd( 4S) 0.00003 4.03371 20 C 2 px Val( 2p) 1.16554 -0.04366 21 C 2 px Ryd( 3p) 0.00500 1.01886 22 C 2 py Val( 2p) 1.09815 -0.03408 23 C 2 py Ryd( 3p) 0.00456 0.80459 24 C 2 pz Val( 2p) 0.99845 -0.09664 25 C 2 pz Ryd( 3p) 0.00061 0.62618 26 C 2 dxy Ryd( 3d) 0.00072 2.55286 27 C 2 dxz Ryd( 3d) 0.00035 1.91825 28 C 2 dyz Ryd( 3d) 0.00046 1.94115 29 C 2 dx2y2 Ryd( 3d) 0.00065 2.48902 30 C 2 dz2 Ryd( 3d) 0.00037 2.35778 31 C 3 S Cor( 1S) 1.99910 -10.04019 32 C 3 S Val( 2S) 0.96398 -0.16543 33 C 3 S Ryd( 3S) 0.00055 1.21892 34 C 3 S Ryd( 4S) 0.00003 4.03371 35 C 3 px Val( 2p) 1.16554 -0.04366 36 C 3 px Ryd( 3p) 0.00500 1.01886 37 C 3 py Val( 2p) 1.09815 -0.03408 38 C 3 py Ryd( 3p) 0.00456 0.80459 39 C 3 pz Val( 2p) 0.99845 -0.09664 40 C 3 pz Ryd( 3p) 0.00061 0.62618 41 C 3 dxy Ryd( 3d) 0.00072 2.55286 42 C 3 dxz Ryd( 3d) 0.00035 1.91825 43 C 3 dyz Ryd( 3d) 0.00046 1.94115 44 C 3 dx2y2 Ryd( 3d) 0.00065 2.48902 45 C 3 dz2 Ryd( 3d) 0.00037 2.35778 46 C 4 S Cor( 1S) 1.99910 -10.04019 47 C 4 S Val( 2S) 0.96398 -0.16543 48 C 4 S Ryd( 3S) 0.00055 1.21892 49 C 4 S Ryd( 4S) 0.00003 4.03371 50 C 4 px Val( 2p) 1.06446 -0.02929 51 C 4 px Ryd( 3p) 0.00435 0.69746 52 C 4 py Val( 2p) 1.19924 -0.04845 53 C 4 py Ryd( 3p) 0.00522 1.12599 54 C 4 pz Val( 2p) 0.99845 -0.09664 55 C 4 pz Ryd( 3p) 0.00061 0.62618 56 C 4 dxy Ryd( 3d) 0.00061 2.45710 57 C 4 dxz Ryd( 3d) 0.00051 1.95260 58 C 4 dyz Ryd( 3d) 0.00030 1.90680 59 C 4 dx2y2 Ryd( 3d) 0.00076 2.58478 60 C 4 dz2 Ryd( 3d) 0.00037 2.35778 61 C 5 S Cor( 1S) 1.99910 -10.04019 62 C 5 S Val( 2S) 0.96398 -0.16543 63 C 5 S Ryd( 3S) 0.00055 1.21892 64 C 5 S Ryd( 4S) 0.00003 4.03371 65 C 5 px Val( 2p) 1.16554 -0.04366 66 C 5 px Ryd( 3p) 0.00500 1.01886 67 C 5 py Val( 2p) 1.09815 -0.03408 68 C 5 py Ryd( 3p) 0.00456 0.80459 69 C 5 pz Val( 2p) 0.99845 -0.09664 70 C 5 pz Ryd( 3p) 0.00061 0.62618 71 C 5 dxy Ryd( 3d) 0.00072 2.55286 72 C 5 dxz Ryd( 3d) 0.00035 1.91825 73 C 5 dyz Ryd( 3d) 0.00046 1.94115 74 C 5 dx2y2 Ryd( 3d) 0.00065 2.48902 75 C 5 dz2 Ryd( 3d) 0.00037 2.35778 76 C 6 S Cor( 1S) 1.99910 -10.04019 77 C 6 S Val( 2S) 0.96398 -0.16543 78 C 6 S Ryd( 3S) 0.00055 1.21892 79 C 6 S Ryd( 4S) 0.00003 4.03371 80 C 6 px Val( 2p) 1.16554 -0.04366 81 C 6 px Ryd( 3p) 0.00500 1.01886 82 C 6 py Val( 2p) 1.09815 -0.03408 83 C 6 py Ryd( 3p) 0.00456 0.80459 84 C 6 pz Val( 2p) 0.99845 -0.09664 85 C 6 pz Ryd( 3p) 0.00061 0.62618 86 C 6 dxy Ryd( 3d) 0.00072 2.55286 87 C 6 dxz Ryd( 3d) 0.00035 1.91825 88 C 6 dyz Ryd( 3d) 0.00046 1.94115 89 C 6 dx2y2 Ryd( 3d) 0.00065 2.48902 90 C 6 dz2 Ryd( 3d) 0.00037 2.35778 91 H 7 S Val( 1S) 0.76002 0.09828 92 H 7 S Ryd( 2S) 0.00083 0.57219 93 H 7 px Ryd( 2p) 0.00006 2.54065 94 H 7 py Ryd( 2p) 0.00042 3.02972 95 H 7 pz Ryd( 2p) 0.00012 2.23655 96 H 8 S Val( 1S) 0.76002 0.09828 97 H 8 S Ryd( 2S) 0.00083 0.57219 98 H 8 px Ryd( 2p) 0.00033 2.90745 99 H 8 py Ryd( 2p) 0.00015 2.66291 100 H 8 pz Ryd( 2p) 0.00012 2.23655 101 H 9 S Val( 1S) 0.76002 0.09828 102 H 9 S Ryd( 2S) 0.00083 0.57219 103 H 9 px Ryd( 2p) 0.00033 2.90745 104 H 9 py Ryd( 2p) 0.00015 2.66291 105 H 9 pz Ryd( 2p) 0.00012 2.23655 106 H 10 S Val( 1S) 0.76002 0.09828 107 H 10 S Ryd( 2S) 0.00083 0.57219 108 H 10 px Ryd( 2p) 0.00006 2.54065 109 H 10 py Ryd( 2p) 0.00042 3.02972 110 H 10 pz Ryd( 2p) 0.00012 2.23655 111 H 11 S Val( 1S) 0.76002 0.09828 112 H 11 S Ryd( 2S) 0.00083 0.57219 113 H 11 px Ryd( 2p) 0.00033 2.90745 114 H 11 py Ryd( 2p) 0.00015 2.66291 115 H 11 pz Ryd( 2p) 0.00012 2.23655 116 H 12 S Val( 1S) 0.76002 0.09828 117 H 12 S Ryd( 2S) 0.00083 0.57219 118 H 12 px Ryd( 2p) 0.00033 2.90745 119 H 12 py Ryd( 2p) 0.00015 2.66291 120 H 12 pz Ryd( 2p) 0.00012 2.23655 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23854 1.99910 4.22613 0.01331 6.23854 C 2 -0.23854 1.99910 4.22613 0.01331 6.23854 C 3 -0.23854 1.99910 4.22613 0.01331 6.23854 C 4 -0.23854 1.99910 4.22613 0.01331 6.23854 C 5 -0.23854 1.99910 4.22613 0.01331 6.23854 C 6 -0.23854 1.99910 4.22613 0.01331 6.23854 H 7 0.23854 0.00000 0.76002 0.00144 0.76146 H 8 0.23854 0.00000 0.76002 0.00144 0.76146 H 9 0.23854 0.00000 0.76002 0.00144 0.76146 H 10 0.23854 0.00000 0.76002 0.00144 0.76146 H 11 0.23854 0.00000 0.76002 0.00144 0.76146 H 12 0.23854 0.00000 0.76002 0.00144 0.76146 ======================================================================= * Total * 0.00000 11.99462 29.91691 0.08847 42.00000 Natural Population -------------------------------------------------------- Core 11.99462 ( 99.9552% of 12) Valence 29.91691 ( 99.7230% of 30) Natural Minimal Basis 41.91153 ( 99.7894% of 42) Natural Rydberg Basis 0.08847 ( 0.2106% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 2 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 3 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 5 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.26)3p( 0.01) H 7 1S( 0.76) H 8 1S( 0.76) H 9 1S( 0.76) H 10 1S( 0.76) H 11 1S( 0.76) H 12 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 38.77568 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 40.77420 1.22580 6 15 0 0 0 3 0.44 8(2) 1.60 40.77420 1.22580 6 15 0 0 0 3 0.44 9(1) 1.50 40.77420 1.22580 6 15 0 0 0 3 0.44 10(2) 1.50 40.77420 1.22580 6 15 0 0 0 3 0.44 11(1) 1.60 40.77420 1.22580 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 28.77956 ( 95.932% of 30) ================== ============================ Total Lewis 40.77420 ( 97.081% of 42) ----------------------------------------------------- Valence non-Lewis 1.16586 ( 2.776% of 42) Rydberg non-Lewis 0.05994 ( 0.143% of 42) ================== ============================ Total non-Lewis 1.22580 ( 2.919% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98097) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.7063 0.0300 -0.3840 0.0193 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.6857 0.0017 0.4197 0.0357 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0096 -0.0109 2. (1.66514) BD ( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0096 -0.0170 0.0000 0.0000 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0195 -0.0002 0.0000 0.0000 3. (1.98097) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.7063 -0.0300 -0.3840 0.0193 0.0000 0.0000 0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.6857 -0.0017 0.4197 0.0357 0.0000 0.0000 0.0135 0.0000 0.0000 0.0096 -0.0109 4. (1.98305) BD ( 1) C 1 - H 7 ( 62.04%) 0.7876* C 1 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.0000 0.0000 0.8388 -0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.0105 ( 37.96%) 0.6161* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0000 -0.0228 0.0000 5. (1.98097) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.0206 -0.0317 0.8037 0.0163 0.0000 0.0000 -0.0015 0.0000 0.0000 0.0165 0.0109 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.0206 -0.0317 -0.8037 -0.0163 0.0000 0.0000 0.0015 0.0000 0.0000 0.0165 0.0109 6. (1.98305) BD ( 1) C 2 - H 8 ( 62.04%) 0.7876* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.7265 -0.0126 0.4194 -0.0073 0.0000 0.0000 0.0144 0.0000 0.0000 0.0083 -0.0105 ( 37.96%) 0.6161* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0197 -0.0114 0.0000 7. (1.98097) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.6857 0.0017 -0.4197 -0.0357 0.0000 0.0000 0.0135 0.0000 0.0000 0.0096 -0.0109 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.7063 0.0300 0.3840 -0.0193 0.0000 0.0000 0.0151 0.0000 0.0000 0.0069 -0.0109 8. (1.66514) BD ( 2) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0195 0.0002 0.0000 0.0000 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0096 0.0170 0.0000 0.0000 9. (1.98305) BD ( 1) C 3 - H 9 ( 62.04%) 0.7876* C 3 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.7265 -0.0126 -0.4194 0.0073 0.0000 0.0000 -0.0144 0.0000 0.0000 0.0083 -0.0105 ( 37.96%) 0.6161* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0197 0.0114 0.0000 10. (1.98097) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.7063 -0.0300 0.3840 -0.0193 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.6857 -0.0017 -0.4197 -0.0357 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0096 -0.0109 11. (1.98305) BD ( 1) C 4 - H 10 ( 62.04%) 0.7876* C 4 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.0000 0.0000 0.8388 -0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.0105 ( 37.96%) 0.6161* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0000 -0.0228 0.0000 12. (1.98097) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.0206 -0.0317 0.8037 0.0163 0.0000 0.0000 0.0015 0.0000 0.0000 -0.0165 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.0206 -0.0317 -0.8037 -0.0163 0.0000 0.0000 -0.0015 0.0000 0.0000 -0.0165 -0.0109 13. (1.66514) BD ( 2) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0099 0.0168 0.0000 0.0000 ( 50.00%) 0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0099 -0.0168 0.0000 0.0000 14. (1.98305) BD ( 1) C 5 - H 11 ( 62.04%) 0.7876* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.7265 -0.0126 0.4194 -0.0073 0.0000 0.0000 -0.0144 0.0000 0.0000 -0.0083 0.0105 ( 37.96%) 0.6161* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0197 -0.0114 0.0000 15. (1.98305) BD ( 1) C 6 - H 12 ( 62.04%) 0.7876* C 6 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.7265 -0.0126 -0.4194 0.0073 0.0000 0.0000 0.0144 0.0000 0.0000 -0.0083 0.0105 ( 37.96%) 0.6161* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0197 0.0114 0.0000 16. (1.99911) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99911) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99911) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99911) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99911) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99911) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00482) RY*( 1) C 1 s( 0.43%)p99.99( 92.53%)d16.32( 7.04%) 0.0000 -0.0135 0.0632 0.0115 0.0000 0.0000 0.0301 0.9615 0.0000 0.0000 0.0000 0.0000 0.0000 0.2635 0.0305 23. (0.00273) RY*( 2) C 1 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 -0.0394 0.9912 0.0000 0.0000 0.0000 0.0000 0.1262 0.0000 0.0000 0.0000 0.0000 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.61%)d61.12( 98.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1266 0.0000 0.9909 -0.0447 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 -0.1342 -0.3314 0.0000 0.0000 26. (0.00023) RY*( 5) C 1 s( 96.61%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1068 0.0000 0.0000 -0.0200 -0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1788 0.0360 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.64%)d60.08( 98.36%) 28. (0.00005) RY*( 7) C 1 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 29. (0.00001) RY*( 8) C 1 s( 15.13%)p 0.43( 6.50%)d 5.18( 78.37%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 31. (0.00001) RY*(10) C 1 s( 32.76%)p 0.02( 0.65%)d 2.03( 66.58%) 32. (0.00482) RY*( 1) C 2 s( 0.43%)p99.99( 92.53%)d16.32( 7.04%) 0.0000 -0.0135 0.0632 0.0115 0.0261 0.8327 0.0151 0.4807 0.0000 0.0000 -0.2282 0.0000 0.0000 -0.1318 0.0305 33. (0.00273) RY*( 2) C 2 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 0.0197 -0.4956 -0.0342 0.8584 0.0000 0.0000 0.0631 0.0000 0.0000 -0.1093 0.0000 34. (0.00061) RY*( 3) C 2 s( 0.00%)p 1.00( 1.61%)d61.12( 98.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1266 0.0000 -0.5342 0.8358 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 -0.2199 -0.2819 0.0000 0.0000 36. (0.00023) RY*( 5) C 2 s( 96.61%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1068 -0.0173 -0.0147 -0.0100 -0.0085 0.0000 0.0000 0.1548 0.0000 0.0000 0.0894 0.0360 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 1.64%)d60.08( 98.36%) 38. (0.00005) RY*( 7) C 2 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 39. (0.00001) RY*( 8) C 2 s( 6.78%)p 1.05( 7.12%)d12.69( 86.10%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 41. (0.00001) RY*(10) C 2 s( 41.11%)p 0.00( 0.03%)d 1.43( 58.86%) 42. (0.00482) RY*( 1) C 3 s( 0.43%)p99.99( 92.53%)d16.32( 7.04%) 0.0000 -0.0135 0.0632 0.0115 0.0261 0.8327 -0.0151 -0.4807 0.0000 0.0000 0.2282 0.0000 0.0000 -0.1318 0.0305 43. (0.00273) RY*( 2) C 3 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 -0.0197 0.4956 -0.0342 0.8584 0.0000 0.0000 0.0631 0.0000 0.0000 0.1093 0.0000 44. (0.00061) RY*( 3) C 3 s( 0.00%)p 1.00( 1.61%)d61.12( 98.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1266 0.0000 0.5342 0.8358 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 -0.2199 0.2819 0.0000 0.0000 46. (0.00023) RY*( 5) C 3 s( 96.61%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1068 -0.0173 -0.0147 0.0100 0.0085 0.0000 0.0000 -0.1548 0.0000 0.0000 0.0894 0.0360 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.64%)d60.08( 98.36%) 48. (0.00005) RY*( 7) C 3 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 49. (0.00001) RY*( 8) C 3 s( 6.78%)p 1.05( 7.12%)d12.69( 86.10%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 51. (0.00001) RY*(10) C 3 s( 41.11%)p 0.00( 0.03%)d 1.43( 58.86%) 52. (0.00482) RY*( 1) C 4 s( 0.43%)p99.99( 92.53%)d16.32( 7.04%) 0.0000 -0.0135 0.0632 0.0115 0.0000 0.0000 -0.0301 -0.9615 0.0000 0.0000 0.0000 0.0000 0.0000 0.2635 0.0305 53. (0.00273) RY*( 2) C 4 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 -0.0394 0.9912 0.0000 0.0000 0.0000 0.0000 -0.1262 0.0000 0.0000 0.0000 0.0000 54. (0.00061) RY*( 3) C 4 s( 0.00%)p 1.00( 1.61%)d61.12( 98.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1266 0.0000 0.9909 0.0447 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 -0.1342 0.3314 0.0000 0.0000 56. (0.00023) RY*( 5) C 4 s( 96.61%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1068 0.0000 0.0000 0.0200 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1788 0.0360 57. (0.00010) RY*( 6) C 4 s( 0.00%)p 1.00( 1.64%)d60.08( 98.36%) 58. (0.00005) RY*( 7) C 4 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 59. (0.00001) RY*( 8) C 4 s( 15.13%)p 0.43( 6.50%)d 5.18( 78.37%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 61. (0.00001) RY*(10) C 4 s( 32.76%)p 0.02( 0.65%)d 2.03( 66.58%) 62. (0.00482) RY*( 1) C 5 s( 0.43%)p99.99( 92.53%)d16.32( 7.04%) 0.0000 -0.0135 0.0632 0.0115 -0.0261 -0.8327 -0.0151 -0.4807 0.0000 0.0000 -0.2282 0.0000 0.0000 -0.1318 0.0305 63. (0.00273) RY*( 2) C 5 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 0.0197 -0.4956 -0.0342 0.8584 0.0000 0.0000 -0.0631 0.0000 0.0000 0.1093 0.0000 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.61%)d61.12( 98.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1266 0.0000 -0.4567 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 0.3541 0.0495 0.0000 0.0000 66. (0.00023) RY*( 5) C 5 s( 96.61%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1068 0.0173 0.0147 0.0100 0.0085 0.0000 0.0000 0.1548 0.0000 0.0000 0.0894 0.0360 67. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.64%)d60.08( 98.36%) 68. (0.00005) RY*( 7) C 5 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 69. (0.00001) RY*( 8) C 5 s( 6.77%)p 1.05( 7.12%)d12.71( 86.11%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 71. (0.00001) RY*(10) C 5 s( 41.12%)p 0.00( 0.03%)d 1.43( 58.85%) 72. (0.00482) RY*( 1) C 6 s( 0.43%)p99.99( 92.53%)d16.32( 7.04%) 0.0000 -0.0135 0.0632 0.0115 -0.0261 -0.8327 0.0151 0.4807 0.0000 0.0000 0.2282 0.0000 0.0000 -0.1318 0.0305 73. (0.00273) RY*( 2) C 6 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 -0.0197 0.4956 -0.0342 0.8584 0.0000 0.0000 -0.0631 0.0000 0.0000 -0.1093 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.61%)d61.12( 98.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1266 0.0000 0.4567 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 0.3541 -0.0495 0.0000 0.0000 76. (0.00023) RY*( 5) C 6 s( 96.61%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1068 0.0173 0.0147 -0.0100 -0.0085 0.0000 0.0000 -0.1548 0.0000 0.0000 0.0894 0.0360 77. (0.00010) RY*( 6) C 6 s( 0.00%)p 1.00( 1.64%)d60.08( 98.36%) 78. (0.00005) RY*( 7) C 6 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 79. (0.00001) RY*( 8) C 6 s( 6.77%)p 1.05( 7.12%)d12.71( 86.11%) 80. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 81. (0.00001) RY*(10) C 6 s( 41.12%)p 0.00( 0.03%)d 1.43( 58.85%) 82. (0.00083) RY*( 1) H 7 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0000 -0.0079 0.0000 83. (0.00012) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 84. (0.00006) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 85. (0.00001) RY*( 4) H 7 s( 0.06%)p99.99( 99.94%) 86. (0.00083) RY*( 1) H 8 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0068 -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 -0.0068 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 0.0068 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 0.0068 -0.0040 0.0000 103. (0.00012) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 104. (0.00006) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 105. (0.00001) RY*( 4) H 12 s( 0.06%)p99.99( 99.94%) 106. (0.01576) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.7063 0.0300 -0.3840 0.0193 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) -0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.6857 0.0017 0.4197 0.0357 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0096 -0.0109 107. (0.33259) BD*( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0096 -0.0170 0.0000 0.0000 ( 50.00%) -0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0195 -0.0002 0.0000 0.0000 108. (0.01576) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 0.7063 0.0300 0.3840 -0.0193 0.0000 0.0000 -0.0151 0.0000 0.0000 -0.0069 0.0109 ( 50.00%) -0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.6857 0.0017 -0.4197 -0.0357 0.0000 0.0000 -0.0135 0.0000 0.0000 -0.0096 0.0109 109. (0.01225) BD*( 1) C 1 - H 7 ( 37.96%) 0.6161* C 1 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.0000 0.0000 -0.8388 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.0105 ( 62.04%) -0.7876* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0000 0.0228 0.0000 110. (0.01576) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.0206 -0.0317 0.8037 0.0163 0.0000 0.0000 -0.0015 0.0000 0.0000 0.0165 0.0109 ( 50.00%) -0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.0206 -0.0317 -0.8037 -0.0163 0.0000 0.0000 0.0015 0.0000 0.0000 0.0165 0.0109 111. (0.01225) BD*( 1) C 2 - H 8 ( 37.96%) 0.6161* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 -0.7265 0.0126 -0.4194 0.0073 0.0000 0.0000 -0.0144 0.0000 0.0000 -0.0083 0.0105 ( 62.04%) -0.7876* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0197 0.0114 0.0000 112. (0.01576) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.6857 0.0017 -0.4197 -0.0357 0.0000 0.0000 0.0135 0.0000 0.0000 0.0096 -0.0109 ( 50.00%) -0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.7063 0.0300 0.3840 -0.0193 0.0000 0.0000 0.0151 0.0000 0.0000 0.0069 -0.0109 113. (0.33259) BD*( 2) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0195 0.0002 0.0000 0.0000 ( 50.00%) -0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0096 0.0170 0.0000 0.0000 114. (0.01225) BD*( 1) C 3 - H 9 ( 37.96%) 0.6161* C 3 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 -0.7265 0.0126 0.4194 -0.0073 0.0000 0.0000 0.0144 0.0000 0.0000 -0.0083 0.0105 ( 62.04%) -0.7876* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0197 -0.0114 0.0000 115. (0.01576) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.7063 -0.0300 0.3840 -0.0193 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) -0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.6857 -0.0017 -0.4197 -0.0357 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0096 -0.0109 116. (0.01225) BD*( 1) C 4 - H 10 ( 37.96%) 0.6161* C 4 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.0000 0.0000 -0.8388 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.0105 ( 62.04%) -0.7876* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0000 0.0228 0.0000 117. (0.01576) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.0206 -0.0317 0.8037 0.0163 0.0000 0.0000 0.0015 0.0000 0.0000 -0.0165 -0.0109 ( 50.00%) -0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.0206 -0.0317 -0.8037 -0.0163 0.0000 0.0000 -0.0015 0.0000 0.0000 -0.0165 -0.0109 118. (0.33259) BD*( 2) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0099 0.0168 0.0000 0.0000 ( 50.00%) -0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0099 -0.0168 0.0000 0.0000 119. (0.01225) BD*( 1) C 5 - H 11 ( 37.96%) 0.6161* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.7265 0.0126 -0.4194 0.0073 0.0000 0.0000 0.0144 0.0000 0.0000 0.0083 -0.0105 ( 62.04%) -0.7876* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0197 0.0114 0.0000 120. (0.01225) BD*( 1) C 6 - H 12 ( 37.96%) 0.6161* C 6 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.7265 0.0126 0.4194 -0.0073 0.0000 0.0000 -0.0144 0.0000 0.0000 0.0083 -0.0105 ( 62.04%) -0.7876* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0197 -0.0114 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 330.0 90.0 333.7 3.7 90.0 146.3 3.7 2. BD ( 2) C 1 - C 2 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - C 6 90.0 210.0 90.0 206.3 3.7 90.0 33.7 3.7 5. BD ( 1) C 2 - C 3 90.0 270.0 90.0 273.7 3.7 90.0 86.3 3.7 7. BD ( 1) C 3 - C 4 90.0 210.0 90.0 213.7 3.7 90.0 26.3 3.7 8. BD ( 2) C 3 - C 4 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 4 - C 5 90.0 150.0 90.0 153.7 3.7 90.0 326.3 3.7 12. BD ( 1) C 5 - C 6 90.0 90.0 90.0 93.7 3.7 90.0 266.3 3.7 13. BD ( 2) C 5 - C 6 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 107. BD*( 2) C 1 - C 2 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) C 3 - C 4 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 118. BD*( 2) C 5 - C 6 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 42. RY*( 1) C 3 0.72 1.96 0.034 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 1.41 1.40 0.040 1. BD ( 1) C 1 - C 2 / 72. RY*( 1) C 6 0.72 1.96 0.034 1. BD ( 1) C 1 - C 2 / 73. RY*( 2) C 6 1.41 1.40 0.040 1. BD ( 1) C 1 - C 2 /108. BD*( 1) C 1 - C 6 2.50 1.27 0.050 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.033 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 2.50 1.27 0.050 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 2 - H 8 1.13 1.17 0.033 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 9 2.32 1.17 0.047 1. BD ( 1) C 1 - C 2 /120. BD*( 1) C 6 - H 12 2.32 1.17 0.047 2. BD ( 2) C 1 - C 2 / 45. RY*( 4) C 3 1.48 1.00 0.038 2. BD ( 2) C 1 - C 2 / 75. RY*( 4) C 6 1.48 1.00 0.038 2. BD ( 2) C 1 - C 2 /113. BD*( 2) C 3 - C 4 20.43 0.28 0.068 2. BD ( 2) C 1 - C 2 /118. BD*( 2) C 5 - C 6 20.43 0.28 0.068 3. BD ( 1) C 1 - C 6 / 32. RY*( 1) C 2 0.72 1.96 0.034 3. BD ( 1) C 1 - C 6 / 33. RY*( 2) C 2 1.41 1.40 0.040 3. BD ( 1) C 1 - C 6 / 62. RY*( 1) C 5 0.72 1.96 0.034 3. BD ( 1) C 1 - C 6 / 63. RY*( 2) C 5 1.41 1.40 0.040 3. BD ( 1) C 1 - C 6 /106. BD*( 1) C 1 - C 2 2.50 1.27 0.050 3. BD ( 1) C 1 - C 6 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.033 3. BD ( 1) C 1 - C 6 /111. BD*( 1) C 2 - H 8 2.32 1.17 0.047 3. BD ( 1) C 1 - C 6 /117. BD*( 1) C 5 - C 6 2.50 1.27 0.050 3. BD ( 1) C 1 - C 6 /119. BD*( 1) C 5 - H 11 2.32 1.17 0.047 3. BD ( 1) C 1 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.033 4. BD ( 1) C 1 - H 7 / 32. RY*( 1) C 2 1.11 1.79 0.040 4. BD ( 1) C 1 - H 7 / 72. RY*( 1) C 6 1.11 1.79 0.040 4. BD ( 1) C 1 - H 7 /106. BD*( 1) C 1 - C 2 0.78 1.10 0.026 4. BD ( 1) C 1 - H 7 /108. BD*( 1) C 1 - C 6 0.78 1.10 0.026 4. BD ( 1) C 1 - H 7 /110. BD*( 1) C 2 - C 3 3.56 1.10 0.056 4. BD ( 1) C 1 - H 7 /117. BD*( 1) C 5 - C 6 3.56 1.10 0.056 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 0.72 1.96 0.034 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 1.41 1.40 0.040 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 0.72 1.96 0.034 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 1.41 1.40 0.040 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 2.50 1.27 0.050 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 7 2.32 1.17 0.047 5. BD ( 1) C 2 - C 3 /111. BD*( 1) C 2 - H 8 1.13 1.17 0.033 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 3 - C 4 2.50 1.27 0.050 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.033 5. BD ( 1) C 2 - C 3 /116. BD*( 1) C 4 - H 10 2.32 1.17 0.047 6. BD ( 1) C 2 - H 8 / 22. RY*( 1) C 1 1.11 1.79 0.040 6. BD ( 1) C 2 - H 8 / 42. RY*( 1) C 3 1.11 1.79 0.040 6. BD ( 1) C 2 - H 8 /106. BD*( 1) C 1 - C 2 0.78 1.10 0.026 6. BD ( 1) C 2 - H 8 /108. BD*( 1) C 1 - C 6 3.56 1.10 0.056 6. BD ( 1) C 2 - H 8 /110. BD*( 1) C 2 - C 3 0.78 1.10 0.026 6. BD ( 1) C 2 - H 8 /112. BD*( 1) C 3 - C 4 3.56 1.10 0.056 7. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.72 1.96 0.034 7. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.41 1.40 0.040 7. BD ( 1) C 3 - C 4 / 62. RY*( 1) C 5 0.72 1.96 0.034 7. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 5 1.41 1.40 0.040 7. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - C 3 2.50 1.27 0.050 7. BD ( 1) C 3 - C 4 /111. BD*( 1) C 2 - H 8 2.32 1.17 0.047 7. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.033 7. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 2.50 1.27 0.050 7. BD ( 1) C 3 - C 4 /116. BD*( 1) C 4 - H 10 1.13 1.17 0.033 7. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 11 2.32 1.17 0.047 8. BD ( 2) C 3 - C 4 / 35. RY*( 4) C 2 1.48 1.00 0.038 8. BD ( 2) C 3 - C 4 / 65. RY*( 4) C 5 1.48 1.00 0.038 8. BD ( 2) C 3 - C 4 /107. BD*( 2) C 1 - C 2 20.43 0.28 0.068 8. BD ( 2) C 3 - C 4 /118. BD*( 2) C 5 - C 6 20.43 0.28 0.068 9. BD ( 1) C 3 - H 9 / 32. RY*( 1) C 2 1.11 1.79 0.040 9. BD ( 1) C 3 - H 9 / 52. RY*( 1) C 4 1.11 1.79 0.040 9. BD ( 1) C 3 - H 9 /106. BD*( 1) C 1 - C 2 3.56 1.10 0.056 9. BD ( 1) C 3 - H 9 /110. BD*( 1) C 2 - C 3 0.78 1.10 0.026 9. BD ( 1) C 3 - H 9 /112. BD*( 1) C 3 - C 4 0.78 1.10 0.026 9. BD ( 1) C 3 - H 9 /115. BD*( 1) C 4 - C 5 3.56 1.10 0.056 10. BD ( 1) C 4 - C 5 / 42. RY*( 1) C 3 0.72 1.96 0.034 10. BD ( 1) C 4 - C 5 / 43. RY*( 2) C 3 1.41 1.40 0.040 10. BD ( 1) C 4 - C 5 / 72. RY*( 1) C 6 0.72 1.96 0.034 10. BD ( 1) C 4 - C 5 / 73. RY*( 2) C 6 1.41 1.40 0.040 10. BD ( 1) C 4 - C 5 /112. BD*( 1) C 3 - C 4 2.50 1.27 0.050 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 9 2.32 1.17 0.047 10. BD ( 1) C 4 - C 5 /116. BD*( 1) C 4 - H 10 1.13 1.17 0.033 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 5 - C 6 2.50 1.27 0.050 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.033 10. BD ( 1) C 4 - C 5 /120. BD*( 1) C 6 - H 12 2.32 1.17 0.047 11. BD ( 1) C 4 - H 10 / 42. RY*( 1) C 3 1.11 1.79 0.040 11. BD ( 1) C 4 - H 10 / 62. RY*( 1) C 5 1.11 1.79 0.040 11. BD ( 1) C 4 - H 10 /110. BD*( 1) C 2 - C 3 3.56 1.10 0.056 11. BD ( 1) C 4 - H 10 /112. BD*( 1) C 3 - C 4 0.78 1.10 0.026 11. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 0.78 1.10 0.026 11. BD ( 1) C 4 - H 10 /117. BD*( 1) C 5 - C 6 3.56 1.10 0.056 12. BD ( 1) C 5 - C 6 / 22. RY*( 1) C 1 0.72 1.96 0.034 12. BD ( 1) C 5 - C 6 / 23. RY*( 2) C 1 1.41 1.40 0.040 12. BD ( 1) C 5 - C 6 / 52. RY*( 1) C 4 0.72 1.96 0.034 12. BD ( 1) C 5 - C 6 / 53. RY*( 2) C 4 1.41 1.40 0.040 12. BD ( 1) C 5 - C 6 /108. BD*( 1) C 1 - C 6 2.50 1.27 0.050 12. BD ( 1) C 5 - C 6 /109. BD*( 1) C 1 - H 7 2.32 1.17 0.047 12. BD ( 1) C 5 - C 6 /115. BD*( 1) C 4 - C 5 2.50 1.27 0.050 12. BD ( 1) C 5 - C 6 /116. BD*( 1) C 4 - H 10 2.32 1.17 0.047 12. BD ( 1) C 5 - C 6 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.033 12. BD ( 1) C 5 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.033 13. BD ( 2) C 5 - C 6 / 25. RY*( 4) C 1 1.48 1.00 0.038 13. BD ( 2) C 5 - C 6 / 55. RY*( 4) C 4 1.48 1.00 0.038 13. BD ( 2) C 5 - C 6 /107. BD*( 2) C 1 - C 2 20.43 0.28 0.068 13. BD ( 2) C 5 - C 6 /113. BD*( 2) C 3 - C 4 20.43 0.28 0.068 14. BD ( 1) C 5 - H 11 / 52. RY*( 1) C 4 1.11 1.79 0.040 14. BD ( 1) C 5 - H 11 / 72. RY*( 1) C 6 1.11 1.79 0.040 14. BD ( 1) C 5 - H 11 /108. BD*( 1) C 1 - C 6 3.56 1.10 0.056 14. BD ( 1) C 5 - H 11 /112. BD*( 1) C 3 - C 4 3.56 1.10 0.056 14. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 0.78 1.10 0.026 14. BD ( 1) C 5 - H 11 /117. BD*( 1) C 5 - C 6 0.78 1.10 0.026 15. BD ( 1) C 6 - H 12 / 22. RY*( 1) C 1 1.11 1.79 0.040 15. BD ( 1) C 6 - H 12 / 62. RY*( 1) C 5 1.11 1.79 0.040 15. BD ( 1) C 6 - H 12 /106. BD*( 1) C 1 - C 2 3.56 1.10 0.056 15. BD ( 1) C 6 - H 12 /108. BD*( 1) C 1 - C 6 0.78 1.10 0.026 15. BD ( 1) C 6 - H 12 /115. BD*( 1) C 4 - C 5 3.56 1.10 0.056 15. BD ( 1) C 6 - H 12 /117. BD*( 1) C 5 - C 6 0.78 1.10 0.026 16. CR ( 1) C 1 / 33. RY*( 2) C 2 1.62 10.76 0.118 16. CR ( 1) C 1 / 73. RY*( 2) C 6 1.62 10.76 0.118 16. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 16. CR ( 1) C 1 /111. BD*( 1) C 2 - H 8 0.66 10.53 0.075 16. CR ( 1) C 1 /117. BD*( 1) C 5 - C 6 0.72 10.63 0.078 16. CR ( 1) C 1 /120. BD*( 1) C 6 - H 12 0.66 10.53 0.075 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.62 10.76 0.118 17. CR ( 1) C 2 / 43. RY*( 2) C 3 1.62 10.76 0.118 17. CR ( 1) C 2 /108. BD*( 1) C 1 - C 6 0.72 10.63 0.078 17. CR ( 1) C 2 /109. BD*( 1) C 1 - H 7 0.66 10.53 0.075 17. CR ( 1) C 2 /112. BD*( 1) C 3 - C 4 0.72 10.63 0.078 17. CR ( 1) C 2 /114. BD*( 1) C 3 - H 9 0.66 10.53 0.075 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.62 10.76 0.118 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.62 10.76 0.118 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 18. CR ( 1) C 3 /111. BD*( 1) C 2 - H 8 0.66 10.53 0.075 18. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 18. CR ( 1) C 3 /116. BD*( 1) C 4 - H 10 0.66 10.53 0.075 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.62 10.76 0.118 19. CR ( 1) C 4 / 63. RY*( 2) C 5 1.62 10.76 0.118 19. CR ( 1) C 4 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 19. CR ( 1) C 4 /114. BD*( 1) C 3 - H 9 0.66 10.53 0.075 19. CR ( 1) C 4 /117. BD*( 1) C 5 - C 6 0.72 10.63 0.078 19. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.66 10.53 0.075 20. CR ( 1) C 5 / 53. RY*( 2) C 4 1.62 10.76 0.118 20. CR ( 1) C 5 / 73. RY*( 2) C 6 1.62 10.76 0.118 20. CR ( 1) C 5 /108. BD*( 1) C 1 - C 6 0.72 10.63 0.078 20. CR ( 1) C 5 /112. BD*( 1) C 3 - C 4 0.72 10.63 0.078 20. CR ( 1) C 5 /116. BD*( 1) C 4 - H 10 0.66 10.53 0.075 20. CR ( 1) C 5 /120. BD*( 1) C 6 - H 12 0.66 10.53 0.075 21. CR ( 1) C 6 / 23. RY*( 2) C 1 1.62 10.76 0.118 21. CR ( 1) C 6 / 63. RY*( 2) C 5 1.62 10.76 0.118 21. CR ( 1) C 6 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 21. CR ( 1) C 6 /109. BD*( 1) C 1 - H 7 0.66 10.53 0.075 21. CR ( 1) C 6 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 21. CR ( 1) C 6 /119. BD*( 1) C 5 - H 11 0.66 10.53 0.075 107. BD*( 2) C 1 - C 2 / 25. RY*( 4) C 1 1.70 0.72 0.077 107. BD*( 2) C 1 - C 2 / 35. RY*( 4) C 2 1.70 0.72 0.077 113. BD*( 2) C 3 - C 4 / 45. RY*( 4) C 3 1.70 0.72 0.077 113. BD*( 2) C 3 - C 4 / 55. RY*( 4) C 4 1.70 0.72 0.077 118. BD*( 2) C 5 - C 6 / 65. RY*( 4) C 5 1.70 0.72 0.077 118. BD*( 2) C 5 - C 6 / 75. RY*( 4) C 6 1.70 0.72 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H6) 1. BD ( 1) C 1 - C 2 1.98097 -0.68192 108(g),110(g),114(v),120(v) 43(v),73(v),109(g),111(g) 42(v),72(v) 2. BD ( 2) C 1 - C 2 1.66514 -0.23791 113(v),118(v),45(v),75(v) 3. BD ( 1) C 1 - C 6 1.98097 -0.68192 106(g),117(g),111(v),119(v) 33(v),63(v),109(g),120(g) 32(v),62(v) 4. BD ( 1) C 1 - H 7 1.98305 -0.51235 110(v),117(v),32(v),72(v) 106(g),108(g) 5. BD ( 1) C 2 - C 3 1.98097 -0.68192 106(g),112(g),109(v),116(v) 23(v),53(v),111(g),114(g) 22(v),52(v) 6. BD ( 1) C 2 - H 8 1.98305 -0.51235 108(v),112(v),22(v),42(v) 106(g),110(g) 7. BD ( 1) C 3 - C 4 1.98097 -0.68192 110(g),115(g),111(v),119(v) 33(v),63(v),114(g),116(g) 32(v),62(v) 8. BD ( 2) C 3 - C 4 1.66514 -0.23791 107(v),118(v),35(v),65(v) 9. BD ( 1) C 3 - H 9 1.98305 -0.51235 106(v),115(v),32(v),52(v) 110(g),112(g) 10. BD ( 1) C 4 - C 5 1.98097 -0.68192 112(g),117(g),114(v),120(v) 43(v),73(v),116(g),119(g) 42(v),72(v) 11. BD ( 1) C 4 - H 10 1.98305 -0.51235 110(v),117(v),42(v),62(v) 112(g),115(g) 12. BD ( 1) C 5 - C 6 1.98097 -0.68192 108(g),115(g),109(v),116(v) 23(v),53(v),119(g),120(g) 22(v),52(v) 13. BD ( 2) C 5 - C 6 1.66514 -0.23791 107(v),113(v),25(v),55(v) 14. BD ( 1) C 5 - H 11 1.98305 -0.51235 108(v),112(v),52(v),72(v) 115(g),117(g) 15. BD ( 1) C 6 - H 12 1.98305 -0.51235 106(v),115(v),22(v),62(v) 108(g),117(g) 16. CR ( 1) C 1 1.99911 -10.04057 33(v),73(v),110(v),117(v) 111(v),120(v) 17. CR ( 1) C 2 1.99911 -10.04057 23(v),43(v),108(v),112(v) 109(v),114(v) 18. CR ( 1) C 3 1.99911 -10.04057 33(v),53(v),106(v),115(v) 111(v),116(v) 19. CR ( 1) C 4 1.99911 -10.04057 43(v),63(v),110(v),117(v) 114(v),119(v) 20. CR ( 1) C 5 1.99911 -10.04057 53(v),73(v),108(v),112(v) 116(v),120(v) 21. CR ( 1) C 6 1.99911 -10.04057 23(v),63(v),106(v),115(v) 109(v),119(v) 22. RY*( 1) C 1 0.00482 1.27865 23. RY*( 2) C 1 0.00273 0.71508 24. RY*( 3) C 1 0.00061 1.93047 25. RY*( 4) C 1 0.00040 0.76551 26. RY*( 5) C 1 0.00023 1.11040 27. RY*( 6) C 1 0.00010 2.42553 28. RY*( 7) C 1 0.00005 3.50285 29. RY*( 8) C 1 0.00001 2.57135 30. RY*( 9) C 1 0.00000 1.79046 31. RY*( 10) C 1 0.00001 2.85291 32. RY*( 1) C 2 0.00482 1.27865 33. RY*( 2) C 2 0.00273 0.71508 34. RY*( 3) C 2 0.00061 1.93047 35. RY*( 4) C 2 0.00040 0.76551 36. RY*( 5) C 2 0.00023 1.11040 37. RY*( 6) C 2 0.00010 2.42553 38. RY*( 7) C 2 0.00005 3.50285 39. RY*( 8) C 2 0.00001 2.43728 40. RY*( 9) C 2 0.00000 1.79046 41. RY*( 10) C 2 0.00001 2.98698 42. RY*( 1) C 3 0.00482 1.27865 43. RY*( 2) C 3 0.00273 0.71508 44. RY*( 3) C 3 0.00061 1.93047 45. RY*( 4) C 3 0.00040 0.76551 46. RY*( 5) C 3 0.00023 1.11040 47. RY*( 6) C 3 0.00010 2.42553 48. RY*( 7) C 3 0.00005 3.50285 49. RY*( 8) C 3 0.00001 2.43728 50. RY*( 9) C 3 0.00000 1.79046 51. RY*( 10) C 3 0.00001 2.98698 52. RY*( 1) C 4 0.00482 1.27865 53. RY*( 2) C 4 0.00273 0.71508 54. RY*( 3) C 4 0.00061 1.93047 55. RY*( 4) C 4 0.00040 0.76551 56. RY*( 5) C 4 0.00023 1.11040 57. RY*( 6) C 4 0.00010 2.42553 58. RY*( 7) C 4 0.00005 3.50285 59. RY*( 8) C 4 0.00001 2.57135 60. RY*( 9) C 4 0.00000 1.79046 61. RY*( 10) C 4 0.00001 2.85291 62. RY*( 1) C 5 0.00482 1.27865 63. RY*( 2) C 5 0.00273 0.71508 64. RY*( 3) C 5 0.00061 1.93047 65. RY*( 4) C 5 0.00040 0.76551 66. RY*( 5) C 5 0.00023 1.11040 67. RY*( 6) C 5 0.00010 2.42553 68. RY*( 7) C 5 0.00005 3.50285 69. RY*( 8) C 5 0.00001 2.43711 70. RY*( 9) C 5 0.00000 1.79046 71. RY*( 10) C 5 0.00001 2.98715 72. RY*( 1) C 6 0.00482 1.27865 73. RY*( 2) C 6 0.00273 0.71508 74. RY*( 3) C 6 0.00061 1.93047 75. RY*( 4) C 6 0.00040 0.76551 76. RY*( 5) C 6 0.00023 1.11040 77. RY*( 6) C 6 0.00010 2.42553 78. RY*( 7) C 6 0.00005 3.50285 79. RY*( 8) C 6 0.00001 2.43711 80. RY*( 9) C 6 0.00000 1.79046 81. RY*( 10) C 6 0.00001 2.98715 82. RY*( 1) H 7 0.00083 0.57368 83. RY*( 2) H 7 0.00012 2.23655 84. RY*( 3) H 7 0.00006 2.54065 85. RY*( 4) H 7 0.00001 3.02222 86. RY*( 1) H 8 0.00083 0.57368 87. RY*( 2) H 8 0.00012 2.23655 88. RY*( 3) H 8 0.00006 2.54065 89. RY*( 4) H 8 0.00001 3.02222 90. RY*( 1) H 9 0.00083 0.57368 91. RY*( 2) H 9 0.00012 2.23655 92. RY*( 3) H 9 0.00006 2.54065 93. RY*( 4) H 9 0.00001 3.02222 94. RY*( 1) H 10 0.00083 0.57368 95. RY*( 2) H 10 0.00012 2.23655 96. RY*( 3) H 10 0.00006 2.54065 97. RY*( 4) H 10 0.00001 3.02222 98. RY*( 1) H 11 0.00083 0.57368 99. RY*( 2) H 11 0.00012 2.23655 100. RY*( 3) H 11 0.00006 2.54065 101. RY*( 4) H 11 0.00001 3.02222 102. RY*( 1) H 12 0.00083 0.57368 103. RY*( 2) H 12 0.00012 2.23655 104. RY*( 3) H 12 0.00006 2.54065 105. RY*( 4) H 12 0.00001 3.02222 106. BD*( 1) C 1 - C 2 0.01576 0.58817 107. BD*( 2) C 1 - C 2 0.33259 0.04292 113(v),118(v),25(g),35(g) 108. BD*( 1) C 1 - C 6 0.01576 0.58817 109. BD*( 1) C 1 - H 7 0.01225 0.48658 110. BD*( 1) C 2 - C 3 0.01576 0.58817 111. BD*( 1) C 2 - H 8 0.01225 0.48658 112. BD*( 1) C 3 - C 4 0.01576 0.58817 113. BD*( 2) C 3 - C 4 0.33259 0.04292 107(v),118(v),45(g),55(g) 114. BD*( 1) C 3 - H 9 0.01225 0.48658 115. BD*( 1) C 4 - C 5 0.01576 0.58817 116. BD*( 1) C 4 - H 10 0.01225 0.48658 117. BD*( 1) C 5 - C 6 0.01576 0.58817 118. BD*( 2) C 5 - C 6 0.33259 0.04292 107(v),113(v),65(g),75(g) 119. BD*( 1) C 5 - H 11 0.01225 0.48658 120. BD*( 1) C 6 - H 12 0.01225 0.48658 ------------------------------- Total Lewis 40.77420 ( 97.0814%) Valence non-Lewis 1.16586 ( 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 --- -17.2053 -14.9372 -14.9372 -0.0055 -0.0055 -0.0007 Low frequencies --- 414.1053 414.1053 620.9426 Diagonal vibrational polarizability: 0.2794684 0.2794895 4.1575246 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 -- 414.1053 414.1053 620.9426 Red. masses -- 2.9405 2.9405 6.0702 Frc consts -- 0.2971 0.2971 1.3790 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 0.24 0.00 0.00 0.00 -0.03 0.35 0.00 2 6 0.00 0.00 -0.12 0.00 0.00 0.21 -0.27 -0.03 0.00 3 6 0.00 0.00 -0.12 0.00 0.00 -0.21 -0.16 -0.08 0.00 4 6 0.00 0.00 0.24 0.00 0.00 0.00 0.03 -0.35 0.00 5 6 0.00 0.00 -0.12 0.00 0.00 0.21 0.27 0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.21 0.16 0.08 0.00 7 1 0.00 0.00 0.52 0.00 0.00 0.00 0.05 0.35 0.00 8 1 0.00 0.00 -0.27 0.00 0.00 0.45 -0.13 -0.27 0.00 9 1 0.00 0.00 -0.26 0.00 0.00 -0.46 0.02 0.24 0.00 10 1 0.00 0.00 0.52 0.00 0.00 0.00 -0.05 -0.35 0.00 11 1 0.00 0.00 -0.27 0.00 0.00 0.45 0.13 0.27 0.00 12 1 0.00 0.00 -0.26 0.00 0.00 -0.46 -0.02 -0.24 0.00 4 5 6 E2G A2U B2G Frequencies -- 620.9426 693.2463 718.2882 Red. masses -- 6.0702 1.0848 3.8712 Frc consts -- 1.3790 0.3072 1.1768 IR Inten -- 0.0000 74.2466 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.08 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 0.18 0.22 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 -0.28 0.21 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 -0.15 -0.08 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 -0.18 -0.22 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 0.28 -0.21 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 -0.22 0.08 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 0.30 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 -0.33 0.11 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 0.22 -0.08 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 -0.30 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 0.33 -0.11 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 E1G E1G E2U Frequencies -- 864.2787 864.2787 973.8297 Red. masses -- 1.2476 1.2476 1.3596 Frc consts -- 0.5491 0.5491 0.7597 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 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 2 6 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 -0.09 3 6 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.09 4 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 5 6 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 -0.09 6 6 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 0.09 7 1 0.00 0.00 -0.01 0.00 0.00 0.57 0.00 0.00 -0.01 8 1 0.00 0.00 -0.50 0.00 0.00 0.28 0.00 0.00 0.50 9 1 0.00 0.00 -0.49 0.00 0.00 -0.29 0.00 0.00 -0.49 10 1 0.00 0.00 0.01 0.00 0.00 -0.57 0.00 0.00 -0.01 11 1 0.00 0.00 0.50 0.00 0.00 -0.28 0.00 0.00 0.50 12 1 0.00 0.00 0.49 0.00 0.00 0.29 0.00 0.00 -0.49 10 11 12 E2U B2G B1U Frequencies -- 973.8297 1012.5241 1017.8570 Red. masses -- 1.3596 1.2236 6.5560 Frc consts -- 0.7597 0.7391 4.0019 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 0.05 0.00 0.00 0.06 -0.25 -0.15 0.00 3 6 0.00 0.00 0.05 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 0.05 0.00 0.00 -0.06 -0.25 -0.15 0.00 6 6 0.00 0.00 0.05 0.00 0.00 0.06 0.25 -0.15 0.00 7 1 0.00 0.00 0.57 0.00 0.00 0.40 0.00 0.29 0.00 8 1 0.00 0.00 -0.28 0.00 0.00 -0.40 -0.25 -0.14 0.00 9 1 0.00 0.00 -0.29 0.00 0.00 0.40 0.25 -0.14 0.00 10 1 0.00 0.00 0.57 0.00 0.00 -0.40 0.00 0.29 0.00 11 1 0.00 0.00 -0.28 0.00 0.00 0.40 -0.25 -0.14 0.00 12 1 0.00 0.00 -0.29 0.00 0.00 -0.40 0.25 -0.14 0.00 13 14 15 A1G E1U E1U Frequencies -- 1019.9023 1066.3435 1066.3435 Red. masses -- 6.0150 1.6850 1.6850 Frc consts -- 3.6864 1.1289 1.1289 IR Inten -- 0.0000 3.4014 3.4006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.28 0.00 -0.08 -0.02 0.00 -0.01 0.12 0.00 2 6 0.24 0.14 0.00 0.05 0.09 0.00 0.10 -0.02 0.00 3 6 0.24 -0.14 0.00 0.08 -0.08 0.00 -0.07 -0.05 0.00 4 6 0.00 -0.28 0.00 -0.08 -0.02 0.00 -0.01 0.12 0.00 5 6 -0.24 -0.14 0.00 0.05 0.09 0.00 0.10 -0.02 0.00 6 6 -0.24 0.14 0.00 0.08 -0.08 0.00 -0.07 -0.05 0.00 7 1 0.00 0.30 0.00 -0.54 -0.02 0.00 -0.09 0.12 0.00 8 1 0.26 0.15 0.00 -0.09 0.35 0.00 0.28 -0.33 0.00 9 1 0.26 -0.15 0.00 0.01 -0.23 0.00 -0.29 -0.42 0.00 10 1 0.00 -0.30 0.00 -0.54 -0.02 0.00 -0.09 0.12 0.00 11 1 -0.26 -0.15 0.00 -0.09 0.35 0.00 0.28 -0.33 0.00 12 1 -0.26 0.15 0.00 0.01 -0.23 0.00 -0.29 -0.42 0.00 16 17 18 B2U E2G E2G Frequencies -- 1179.2742 1202.2413 1202.2413 Red. masses -- 1.0793 1.1341 1.1341 Frc consts -- 0.8843 0.9658 0.9658 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 0.05 0.00 0.00 0.03 0.00 0.00 2 6 -0.02 0.03 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 3 6 -0.02 -0.03 0.00 0.02 0.05 0.00 -0.02 -0.03 0.00 4 6 0.03 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 5 6 -0.02 0.03 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 6 6 -0.02 -0.03 0.00 -0.02 -0.05 0.00 0.02 0.03 0.00 7 1 0.41 0.00 0.00 0.50 0.00 0.00 0.27 0.00 0.00 8 1 -0.20 0.35 0.00 -0.01 0.02 0.00 -0.29 0.50 0.00 9 1 -0.20 -0.35 0.00 0.24 0.42 0.00 -0.15 -0.26 0.00 10 1 0.41 0.00 0.00 -0.50 0.00 0.00 -0.27 0.00 0.00 11 1 -0.20 0.35 0.00 0.01 -0.02 0.00 0.29 -0.50 0.00 12 1 -0.20 -0.35 0.00 -0.24 -0.42 0.00 0.15 0.26 0.00 19 20 21 B2U A2G E1U Frequencies -- 1355.9955 1380.2626 1524.3635 Red. masses -- 6.7096 1.2476 2.0370 Frc consts -- 7.2689 1.4003 2.7888 IR Inten -- 0.0000 0.0000 6.6150 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 0.10 -0.07 0.00 2 6 -0.15 0.25 0.00 -0.03 0.05 0.00 -0.10 -0.01 0.00 3 6 -0.15 -0.25 0.00 0.03 0.05 0.00 0.05 0.14 0.00 4 6 0.29 0.00 0.00 0.06 0.00 0.00 0.10 -0.07 0.00 5 6 -0.15 0.25 0.00 0.03 -0.05 0.00 -0.10 -0.01 0.00 6 6 -0.15 -0.25 0.00 -0.03 -0.05 0.00 0.05 0.14 0.00 7 1 -0.28 0.00 0.00 0.40 0.00 0.00 -0.36 -0.08 0.00 8 1 0.14 -0.25 0.00 0.20 -0.35 0.00 -0.02 -0.19 0.00 9 1 0.14 0.25 0.00 -0.20 -0.35 0.00 -0.28 -0.44 0.00 10 1 -0.28 0.00 0.00 -0.40 0.00 0.00 -0.36 -0.08 0.00 11 1 0.14 -0.25 0.00 -0.20 0.35 0.00 -0.02 -0.19 0.00 12 1 0.14 0.25 0.00 0.20 0.35 0.00 -0.28 -0.44 0.00 22 23 24 E1U E2G E2G Frequencies -- 1524.3635 1653.0147 1653.0147 Red. masses -- 2.0370 5.4003 5.4003 Frc consts -- 2.7888 8.6940 8.6940 IR Inten -- 6.6148 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.06 0.00 0.31 0.06 0.00 -0.13 0.14 0.00 2 6 -0.05 0.14 0.00 -0.15 -0.04 0.00 0.15 -0.30 0.00 3 6 0.10 -0.02 0.00 0.21 0.18 0.00 0.00 0.23 0.00 4 6 -0.11 -0.06 0.00 -0.31 -0.06 0.00 0.13 -0.14 0.00 5 6 -0.05 0.14 0.00 0.15 0.04 0.00 -0.15 0.30 0.00 6 6 0.10 -0.02 0.00 -0.21 -0.18 0.00 0.00 -0.23 0.00 7 1 0.39 -0.08 0.00 -0.38 0.07 0.00 0.16 0.15 0.00 8 1 0.29 -0.43 0.00 -0.12 -0.13 0.00 -0.22 0.35 0.00 9 1 0.04 -0.16 0.00 -0.08 -0.34 0.00 -0.24 -0.15 0.00 10 1 0.39 -0.08 0.00 0.38 -0.07 0.00 -0.16 -0.15 0.00 11 1 0.29 -0.43 0.00 0.12 0.13 0.00 0.22 -0.35 0.00 12 1 0.04 -0.16 0.00 0.08 0.34 0.00 0.24 0.15 0.00 25 26 27 B1U E2G E2G Frequencies -- 3174.3940 3183.9572 3183.9572 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4321 6.4960 6.4960 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 2 6 0.03 0.02 0.00 0.03 0.02 0.00 -0.03 -0.02 0.00 3 6 -0.03 0.02 0.00 0.01 -0.01 0.00 0.04 -0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 0.01 0.00 5 6 0.03 0.02 0.00 -0.03 -0.02 0.00 0.03 0.02 0.00 6 6 -0.03 0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.00 7 1 0.00 0.41 0.00 0.00 0.55 0.00 0.00 0.16 0.00 8 1 -0.35 -0.20 0.00 -0.36 -0.21 0.00 0.34 0.20 0.00 9 1 0.35 -0.20 0.00 -0.11 0.07 0.00 -0.48 0.28 0.00 10 1 0.00 0.41 0.00 0.00 -0.55 0.00 0.00 -0.16 0.00 11 1 -0.35 -0.20 0.00 0.36 0.21 0.00 -0.34 -0.20 0.00 12 1 0.35 -0.20 0.00 0.11 -0.07 0.00 0.48 -0.28 0.00 28 29 30 E1U E1U A1G Frequencies -- 3199.6137 3199.6137 3210.2007 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.6066 6.6066 6.6773 IR Inten -- 46.5580 46.5533 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 2 6 0.03 0.02 0.00 0.03 0.02 0.00 -0.03 -0.02 0.00 3 6 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.03 0.02 0.00 4 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 5 6 0.03 0.02 0.00 0.03 0.02 0.00 0.03 0.02 0.00 6 6 -0.01 0.00 0.00 0.04 -0.03 0.00 0.03 -0.02 0.00 7 1 0.00 -0.55 0.00 0.00 0.17 0.00 0.00 0.41 0.00 8 1 -0.37 -0.21 0.00 -0.34 -0.20 0.00 0.35 0.20 0.00 9 1 0.12 -0.06 0.00 -0.48 0.28 0.00 0.35 -0.20 0.00 10 1 0.00 -0.55 0.00 0.00 0.17 0.00 0.00 -0.41 0.00 11 1 -0.37 -0.21 0.00 -0.34 -0.20 0.00 -0.35 -0.20 0.00 12 1 0.12 -0.06 0.00 -0.48 0.28 0.00 -0.35 0.20 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 78.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 317.13566 317.13566 634.27132 X 0.83849 0.54491 0.00000 Y -0.54491 0.83849 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.27311 0.27311 0.13656 Rotational constants (GHZ): 5.69075 5.69075 2.84538 Zero-point vibrational energy 264179.3 (Joules/Mol) 63.14036 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 595.80 595.80 893.40 893.40 997.43 (Kelvin) 1033.46 1243.50 1243.50 1401.12 1401.12 1456.79 1464.47 1467.41 1534.23 1534.23 1696.71 1729.75 1729.75 1950.97 1985.89 2193.22 2193.22 2378.32 2378.32 4567.24 4581.00 4581.00 4603.52 4603.52 4618.76 Zero-point correction= 0.100621 (Hartree/Particle) Thermal correction to Energy= 0.105011 Thermal correction to Enthalpy= 0.105956 Thermal correction to Gibbs Free Energy= 0.075504 Sum of electronic and zero-point Energies= -232.157581 Sum of electronic and thermal Energies= -232.153190 Sum of electronic and thermal Enthalpies= -232.152246 Sum of electronic and thermal Free Energies= -232.182698 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.896 17.152 64.091 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 20.721 Vibrational 64.118 11.191 4.390 Vibration 1 0.778 1.440 0.912 Vibration 2 0.778 1.440 0.912 Q Log10(Q) Ln(Q) Total Bot 0.186484D-34 -34.729359 -79.967304 Total V=0 0.357102D+12 11.552792 26.601287 Vib (Bot) 0.913281D-46 -46.039396 -106.009626 Vib (Bot) 1 0.425924D+00 -0.370668 -0.853495 Vib (Bot) 2 0.425924D+00 -0.370668 -0.853495 Vib (V=0) 0.174886D+01 0.242755 0.558965 Vib (V=0) 1 0.115682D+01 0.063265 0.145674 Vib (V=0) 2 0.115682D+01 0.063265 0.145674 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.753438D+04 3.877048 8.927232 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000054605 0.000000000 2 6 -0.000047290 -0.000027303 0.000000000 3 6 -0.000047290 0.000027303 0.000000000 4 6 0.000000000 0.000054605 0.000000000 5 6 0.000047290 0.000027303 0.000000000 6 6 0.000047290 -0.000027303 0.000000000 7 1 0.000000000 0.000193692 0.000000000 8 1 0.000167742 0.000096846 0.000000000 9 1 0.000167742 -0.000096846 0.000000000 10 1 0.000000000 -0.000193692 0.000000000 11 1 -0.000167742 -0.000096846 0.000000000 12 1 -0.000167742 0.000096846 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193692 RMS 0.000082157 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 --- 0.01478 0.01478 0.02874 0.03253 0.05067 Eigenvalues --- 0.05067 0.05397 0.06385 0.06385 0.07741 Eigenvalues --- 0.07741 0.10398 0.10398 0.17883 0.19014 Eigenvalues --- 0.19055 0.19055 0.19733 0.28166 0.39419 Eigenvalues --- 0.39419 0.68074 0.68074 0.82060 0.95100 Eigenvalues --- 1.03820 1.11327 1.11327 1.29131 1.29131 Angle between quadratic step and forces= 33.97 degrees. ClnCor: largest displacement from symmetrization is 6.95D-13 for atom 9. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 8. 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 2.63844 -0.00005 0.00000 0.00026 0.00026 2.63870 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 2.28495 -0.00005 0.00000 0.00023 0.00023 2.28518 Y2 1.31922 -0.00003 0.00000 0.00013 0.00013 1.31935 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 2.28495 -0.00005 0.00000 0.00023 0.00023 2.28518 Y3 -1.31922 0.00003 0.00000 -0.00013 -0.00013 -1.31935 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 -2.63844 0.00005 0.00000 -0.00026 -0.00026 -2.63870 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -2.28495 0.00005 0.00000 -0.00023 -0.00023 -2.28518 Y5 -1.31922 0.00003 0.00000 -0.00013 -0.00013 -1.31935 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -2.28495 0.00005 0.00000 -0.00023 -0.00023 -2.28518 Y6 1.31922 -0.00003 0.00000 0.00013 0.00013 1.31935 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 4.69080 0.00019 0.00000 0.00079 0.00079 4.69159 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 4.06235 0.00017 0.00000 0.00068 0.00068 4.06304 Y8 2.34540 0.00010 0.00000 0.00039 0.00039 2.34579 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 4.06235 0.00017 0.00000 0.00068 0.00068 4.06304 Y9 -2.34540 -0.00010 0.00000 -0.00039 -0.00039 -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 -4.69080 -0.00019 0.00000 -0.00079 -0.00079 -4.69159 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -4.06235 -0.00017 0.00000 -0.00068 -0.00068 -4.06304 Y11 -2.34540 -0.00010 0.00000 -0.00039 -0.00039 -2.34579 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -4.06235 -0.00017 0.00000 -0.00068 -0.00068 -4.06304 Y12 2.34540 0.00010 0.00000 0.00039 0.00039 2.34579 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.000790 0.001800 YES RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-4.164213D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-125|Freq|RB3LYP|6-31G(d,p)|C6H6|SK716|24-Ma y-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int egral=grid=ultrafine||C6H6 freq||0,1|C,0.,1.3962,0.|C,1.2091446688,0.6 981,0.|C,1.2091446688,-0.6981,0.|C,0.,-1.3962,0.|C,-1.2091446688,-0.69 81,0.|C,-1.2091446688,0.6981,0.|H,0.,2.482264,0.|H,2.1497036829,1.2411 32,0.|H,2.1497036829,-1.241132,0.|H,0.,-2.482264,0.|H,-2.1497036829,-1 .241132,0.|H,-2.1497036829,1.241132,0.||Version=EM64W-G09RevD.01|State =1-A1G|HF=-232.2582016|RMSD=5.550e-009|RMSF=8.216e-005|ZeroPoint=0.100 6206|Thermal=0.1050114|Dipole=0.,0.,0.|DipoleDeriv=-0.0672059,0.,0.,0. ,0.1301093,0.,0.,0.,-0.1086348,0.0807602,0.0854476,0.,0.0854261,-0.017 895,0.,0.,0.,-0.1086344,0.0807602,-0.0854476,0.,-0.0854261,-0.017895,0 .,0.,0.,-0.1086344,-0.0672059,0.,0.,0.,0.1301093,0.,0.,0.,-0.1086348,0 .0807602,0.0854476,0.,0.0854261,-0.017895,0.,0.,0.,-0.1086344,0.080760 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OTHER KNOWLEDGE, AND THE INCOMPLETENESS OF WHAT IS KNOWN RENDERS THE KNOWING FALSE. -- THE THOMAS COVENANT CHRONICLES Job cpu time: 0 days 0 hours 4 minutes 51.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 15:27:58 2018.