Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/47900/Gau-20242.inp -scrdir=/home/scan-user-1/run/47900/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 20243. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 1-Nov-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.230175.cx1b/rwf --------------------------------------------------------- # freq b3lyp/6-311g(d,p) geom=connectivity pop=(full,nbo) --------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 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=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------- benfreqcons ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 1.39396 0. C -1.2072 0.69698 0. C -1.2072 -0.69698 0. C 0. -1.39396 0. C 1.2072 -0.69698 0. C 1.2072 0.69698 0. H 0. 2.47837 0. H -2.14633 1.23918 0. H -2.14633 -1.23918 0. H 0. -2.47837 0. H 2.14633 -1.23918 0. H 2.14633 1.23918 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 1.393957 0.000000 2 6 0 -1.207202 0.696978 0.000000 3 6 0 -1.207202 -0.696978 0.000000 4 6 0 0.000000 -1.393957 0.000000 5 6 0 1.207202 -0.696978 0.000000 6 6 0 1.207202 0.696978 0.000000 7 1 0 0.000000 2.478368 0.000000 8 1 0 -2.146329 1.239184 0.000000 9 1 0 -2.146329 -1.239184 0.000000 10 1 0 0.000000 -2.478368 0.000000 11 1 0 2.146329 -1.239184 0.000000 12 1 0 2.146329 1.239184 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393957 0.000000 3 C 2.414404 1.393957 0.000000 4 C 2.787914 2.414404 1.393957 0.000000 5 C 2.414404 2.787914 2.414404 1.393957 0.000000 6 C 1.393957 2.414404 2.787914 2.414404 1.393957 7 H 1.084411 2.151903 3.397081 3.872325 3.397081 8 H 2.151903 1.084411 2.151903 3.397081 3.872325 9 H 3.397081 2.151903 1.084411 2.151903 3.397081 10 H 3.872325 3.397081 2.151903 1.084411 2.151903 11 H 3.397081 3.872325 3.397081 2.151903 1.084411 12 H 2.151903 3.397081 3.872325 3.397081 2.151903 6 7 8 9 10 6 C 0.000000 7 H 2.151903 0.000000 8 H 3.397081 2.478368 0.000000 9 H 3.872325 4.292659 2.478368 0.000000 10 H 3.397081 4.956736 4.292659 2.478368 0.000000 11 H 2.151903 4.292659 4.956736 4.292659 2.478368 12 H 1.084411 2.478368 4.292659 4.956736 4.292659 11 12 11 H 0.000000 12 H 2.478368 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 1.393957 0.000000 2 6 0 1.207202 0.696978 0.000000 3 6 0 1.207202 -0.696978 0.000000 4 6 0 0.000000 -1.393957 0.000000 5 6 0 -1.207202 -0.696978 0.000000 6 6 0 -1.207202 0.696978 0.000000 7 1 0 0.000000 2.478368 0.000000 8 1 0 2.146329 1.239184 0.000000 9 1 0 2.146329 -1.239184 0.000000 10 1 0 0.000000 -2.478368 0.000000 11 1 0 -2.146329 -1.239184 0.000000 12 1 0 -2.146329 1.239184 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7089952 5.7089952 2.8544976 Standard basis: 6-311G(d,p) (5D, 7F) There are 31 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 11 symmetry adapted basis functions of B3G symmetry. There are 7 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of B1U symmetry. There are 31 symmetry adapted basis functions of B2U symmetry. There are 23 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 144 basis functions, 240 primitive gaussians, 150 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.5893535741 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 144 RedAO= T NBF= 31 23 7 11 7 11 31 23 NBsUse= 144 1.00D-06 NBFU= 31 23 7 11 7 11 31 23 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (A1G) (B2G) (E1U) (E1U) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (A1G) (B2U) (E1U) (E1U) (A2U) (B1U) (E2G) (E2G) (A1G) (E1G) (E1G) (A2G) (E2U) (E2U) (E2G) (E2G) (E1U) (E1U) (B2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A2G) (E1U) (E1U) (A2U) (B1G) (E2G) (E2G) (E1G) (E1G) (E2U) (E2U) (A1G) (B1U) (B2U) (E1U) (E1U) (A1G) (E2U) (E2U) (B2G) (E2G) (E2G) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) (B2U) (E1U) (E1U) (E1G) (E1G) (B1U) (A2G) (E2G) (E2G) (E2U) (E2U) (A1G) (E1U) (E1U) (B2G) (A1U) (E2G) (E2G) (A2U) (E1U) (E1U) (A1G) (B1U) (E1U) (E1U) (E1G) (E1G) (E2G) (E2G) (B1U) (E2U) (E2U) (E2G) (E2G) (A2G) (B2U) (B2G) (E2G) (E2G) (E1U) (E1U) (A1G) (B1U) (E2G) (E2G) (B1U) (E1U) (E1U) (A2G) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state of the initial guess is 1-A1G. 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. Keep R1 ints in memory in canonical form, NReq=66045061. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.308548857 A.U. after 10 cycles Convg = 0.5949D-08 -V/T = 2.0045 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 144 NOA= 21 NOB= 21 NVA= 123 NVB= 123 **** Warning!!: The largest alpha MO coefficient is 0.17920087D+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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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 canonical form, NReq=64959799. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. 9 vectors produced by pass 0 Test12= 2.87D-14 1.11D-08 XBig12= 9.08D+01 5.84D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.87D-14 1.11D-08 XBig12= 3.47D+01 2.01D+00. 9 vectors produced by pass 2 Test12= 2.87D-14 1.11D-08 XBig12= 2.52D+00 4.92D-01. 9 vectors produced by pass 3 Test12= 2.87D-14 1.11D-08 XBig12= 4.47D-02 4.75D-02. 9 vectors produced by pass 4 Test12= 2.87D-14 1.11D-08 XBig12= 4.65D-04 5.42D-03. 9 vectors produced by pass 5 Test12= 2.87D-14 1.11D-08 XBig12= 2.78D-06 3.82D-04. 8 vectors produced by pass 6 Test12= 2.87D-14 1.11D-08 XBig12= 1.30D-08 2.63D-05. 5 vectors produced by pass 7 Test12= 2.87D-14 1.11D-08 XBig12= 1.10D-10 2.26D-06. 4 vectors produced by pass 8 Test12= 2.87D-14 1.11D-08 XBig12= 9.52D-13 1.85D-07. 1 vectors produced by pass 9 Test12= 2.87D-14 1.11D-08 XBig12= 4.23D-15 1.53D-08. Inverted reduced A of dimension 72 with in-core refinement. Isotropic polarizability for W= 0.000000 59.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (E2G) (E2G) (B1U) (B2G) (E2G) (E2G) (E1U) (E1U) (A1G) (B2U) (A2U) (E1U) (E1U) (B1U) (E2G) (E2G) (E1G) (E1G) (A1G) (E2U) (E2U) (A2G) (E1U) (E1U) (B2G) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A2G) (E1U) (E1U) (A2U) (E2G) (E2G) (B1G) (E1G) (E1G) (E2U) (E2U) (B1U) (A1G) (B2U) (E1U) (E1U) (A1G) (B2G) (E2U) (E2U) (E2G) (E2G) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) (B2U) (E1U) (E1U) (B1U) (A2G) (E1G) (E1G) (E2G) (E2G) (E2U) (E2U) (A1G) (E1U) (E1U) (B2G) (A1U) (E2G) (E2G) (A2U) (A1G) (E1U) (E1U) (B1U) (E1U) (E1U) (E2G) (E2G) (B1U) (E1G) (E1G) (E2U) (E2U) (E2G) (E2G) (A2G) (B2G) (B2U) (E2G) (E2G) (A1G) (E1U) (E1U) (B1U) (E2G) (E2G) (B1U) (E1U) (E1U) (A2G) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.17465 -10.17441 -10.17441 -10.17386 -10.17386 Alpha occ. eigenvalues -- -10.17359 -0.85614 -0.74803 -0.74803 -0.60499 Alpha occ. eigenvalues -- -0.60499 -0.52669 -0.46365 -0.44969 -0.42475 Alpha occ. eigenvalues -- -0.42475 -0.36972 -0.34765 -0.34765 -0.25637 Alpha occ. eigenvalues -- -0.25637 Alpha virt. eigenvalues -- -0.00942 -0.00942 0.04233 0.07701 0.07701 Alpha virt. eigenvalues -- 0.11088 0.11088 0.13665 0.14817 0.26841 Alpha virt. eigenvalues -- 0.26841 0.28452 0.28452 0.30484 0.34301 Alpha virt. eigenvalues -- 0.39009 0.40404 0.40404 0.42542 0.44063 Alpha virt. eigenvalues -- 0.44063 0.44628 0.44628 0.45075 0.52520 Alpha virt. eigenvalues -- 0.52520 0.53464 0.60162 0.60162 0.60328 Alpha virt. eigenvalues -- 0.60639 0.60639 0.65057 0.68529 0.72650 Alpha virt. eigenvalues -- 0.72650 0.73686 0.73686 0.80035 0.84081 Alpha virt. eigenvalues -- 0.85479 0.85479 0.93653 1.00810 1.00810 Alpha virt. eigenvalues -- 1.01459 1.08082 1.08082 1.14209 1.14209 Alpha virt. eigenvalues -- 1.23771 1.26533 1.40534 1.44661 1.44661 Alpha virt. eigenvalues -- 1.48712 1.54969 1.55474 1.55474 1.57988 Alpha virt. eigenvalues -- 1.57988 1.64370 1.64370 1.71068 1.74098 Alpha virt. eigenvalues -- 1.74098 1.77521 1.77521 1.84876 1.89962 Alpha virt. eigenvalues -- 1.89962 1.90526 1.91455 1.92005 1.92005 Alpha virt. eigenvalues -- 1.98678 1.98678 2.08042 2.08042 2.19078 Alpha virt. eigenvalues -- 2.29094 2.29094 2.31724 2.34739 2.38650 Alpha virt. eigenvalues -- 2.38650 2.55510 2.58710 2.59830 2.59830 Alpha virt. eigenvalues -- 2.62733 2.63190 2.63190 2.64560 2.64560 Alpha virt. eigenvalues -- 2.69841 2.71244 2.71244 2.83881 2.83881 Alpha virt. eigenvalues -- 2.90471 2.90471 2.91106 3.04493 3.06451 Alpha virt. eigenvalues -- 3.32268 3.32268 3.46017 3.46612 3.46612 Alpha virt. eigenvalues -- 3.67755 3.96091 3.96091 4.07931 4.11138 Alpha virt. eigenvalues -- 4.11138 4.83610 23.51555 23.94620 23.94620 Alpha virt. eigenvalues -- 24.09449 24.09449 24.19885 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (E1U)--O (E1U)--O (E2G)--O (E2G)--O Eigenvalues -- -10.17465 -10.17441 -10.17441 -10.17386 -10.17386 1 1 C 1S 0.22974 0.32496 0.00000 0.32501 0.00000 2 2S 0.18933 0.26746 0.00000 0.26736 0.00000 3 2PX 0.00000 0.00000 0.00087 0.00000 0.00059 4 2PY -0.00031 -0.00004 0.00000 0.00034 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00682 0.01118 0.00000 0.01121 0.00000 7 3PX 0.00000 0.00000 -0.00390 0.00000 -0.00204 8 3PY 0.00180 -0.00002 0.00000 -0.00126 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00189 -0.00256 0.00000 -0.00669 0.00000 11 4PX 0.00000 0.00000 0.00018 0.00000 0.00054 12 4PY -0.00018 0.00203 0.00000 0.00466 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5D 0 -0.00033 -0.00079 0.00000 -0.00153 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 -0.00092 -0.00025 0.00000 0.00050 0.00000 18 5D-2 0.00000 0.00000 0.00197 0.00000 0.00106 19 2 C 1S 0.22974 0.16248 0.28142 -0.16251 0.28147 20 2S 0.18933 0.13373 0.23163 -0.13368 0.23154 21 2PX -0.00027 -0.00039 0.00019 -0.00040 0.00011 22 2PY -0.00015 0.00064 -0.00039 0.00035 0.00040 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.00682 0.00559 0.00968 -0.00560 0.00971 25 3PX 0.00156 0.00168 -0.00099 0.00143 -0.00043 26 3PY 0.00090 -0.00293 0.00168 -0.00121 -0.00143 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4S -0.00189 -0.00128 -0.00222 0.00334 -0.00579 29 4PX -0.00016 0.00080 0.00156 -0.00225 0.00336 30 4PY -0.00009 0.00064 0.00080 -0.00076 0.00225 31 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 5D 0 -0.00033 -0.00039 -0.00068 0.00077 -0.00133 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00046 -0.00142 0.00096 -0.00067 -0.00068 36 5D-2 0.00080 0.00096 -0.00031 0.00068 -0.00011 37 3 C 1S 0.22974 -0.16248 0.28142 -0.16251 -0.28147 38 2S 0.18933 -0.13373 0.23163 -0.13368 -0.23154 39 2PX -0.00027 0.00039 0.00019 -0.00040 -0.00011 40 2PY 0.00015 0.00064 0.00039 -0.00035 0.00040 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00682 -0.00559 0.00968 -0.00560 -0.00971 43 3PX 0.00156 -0.00168 -0.00099 0.00143 0.00043 44 3PY -0.00090 -0.00293 -0.00168 0.00121 -0.00143 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4S -0.00189 0.00128 -0.00222 0.00334 0.00579 47 4PX -0.00016 -0.00080 0.00156 -0.00225 -0.00336 48 4PY 0.00009 0.00064 -0.00080 0.00076 0.00225 49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 5D 0 -0.00033 0.00039 -0.00068 0.00077 0.00133 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00046 0.00142 0.00096 -0.00067 0.00068 54 5D-2 -0.00080 0.00096 0.00031 -0.00068 -0.00011 55 4 C 1S 0.22974 -0.32496 0.00000 0.32501 0.00000 56 2S 0.18933 -0.26746 0.00000 0.26736 0.00000 57 2PX 0.00000 0.00000 0.00087 0.00000 -0.00059 58 2PY 0.00031 -0.00004 0.00000 -0.00034 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00682 -0.01118 0.00000 0.01121 0.00000 61 3PX 0.00000 0.00000 -0.00390 0.00000 0.00204 62 3PY -0.00180 -0.00002 0.00000 0.00126 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S -0.00189 0.00256 0.00000 -0.00669 0.00000 65 4PX 0.00000 0.00000 0.00018 0.00000 -0.00054 66 4PY 0.00018 0.00203 0.00000 -0.00466 0.00000 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5D 0 -0.00033 0.00079 0.00000 -0.00153 0.00000 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 5D+2 -0.00092 0.00025 0.00000 0.00050 0.00000 72 5D-2 0.00000 0.00000 -0.00197 0.00000 0.00106 73 5 C 1S 0.22974 -0.16248 -0.28142 -0.16251 0.28147 74 2S 0.18933 -0.13373 -0.23163 -0.13368 0.23154 75 2PX 0.00027 -0.00039 0.00019 0.00040 -0.00011 76 2PY 0.00015 0.00064 -0.00039 -0.00035 -0.00040 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00682 -0.00559 -0.00968 -0.00560 0.00971 79 3PX -0.00156 0.00168 -0.00099 -0.00143 0.00043 80 3PY 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0.00000 0.00000 0.00000 0.00000 139 12 H 1S 0.00000 0.00000 0.00000 -0.00003 -0.00042 140 2S 0.00000 0.00000 -0.00003 -0.00048 -0.00191 141 3S 0.00000 0.00000 -0.00042 -0.00191 -0.00270 142 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4PY 0.00000 0.00000 0.00000 -0.00002 -0.00010 144 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 4PX 0.00104 137 4PY 0.00000 0.00055 138 4PZ 0.00000 0.00000 0.00046 139 12 H 1S 0.00000 0.00000 0.00000 0.08196 140 2S 0.00000 -0.00002 0.00000 0.08062 0.15962 141 3S 0.00000 -0.00010 0.00000 0.01736 0.05248 142 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 141 3S 0.03226 142 4PX 0.00000 0.00104 143 4PY 0.00000 0.00000 0.00055 144 4PZ 0.00000 0.00000 0.00000 0.00046 Gross orbital populations: 1 1 1 C 1S 1.10327 2 2S 0.88540 3 2PX 0.24258 4 2PY 0.23437 5 2PZ 0.17334 6 3S 0.77093 7 3PX 0.52885 8 3PY 0.51780 9 3PZ 0.41993 10 4S 0.40243 11 4PX 0.15663 12 4PY 0.21413 13 4PZ 0.38653 14 5D 0 0.00378 15 5D+1 0.01069 16 5D-1 0.00347 17 5D+2 0.02338 18 5D-2 0.01701 19 2 C 1S 1.10327 20 2S 0.88540 21 2PX 0.23642 22 2PY 0.24053 23 2PZ 0.17334 24 3S 0.77093 25 3PX 0.52056 26 3PY 0.52609 27 3PZ 0.41993 28 4S 0.40243 29 4PX 0.19975 30 4PY 0.17101 31 4PZ 0.38653 32 5D 0 0.00378 33 5D+1 0.00528 34 5D-1 0.00889 35 5D+2 0.01860 36 5D-2 0.02179 37 3 C 1S 1.10327 38 2S 0.88540 39 2PX 0.23642 40 2PY 0.24053 41 2PZ 0.17334 42 3S 0.77093 43 3PX 0.52056 44 3PY 0.52609 45 3PZ 0.41993 46 4S 0.40243 47 4PX 0.19975 48 4PY 0.17101 49 4PZ 0.38653 50 5D 0 0.00378 51 5D+1 0.00528 52 5D-1 0.00889 53 5D+2 0.01860 54 5D-2 0.02179 55 4 C 1S 1.10327 56 2S 0.88540 57 2PX 0.24258 58 2PY 0.23437 59 2PZ 0.17334 60 3S 0.77093 61 3PX 0.52885 62 3PY 0.51780 63 3PZ 0.41993 64 4S 0.40243 65 4PX 0.15663 66 4PY 0.21413 67 4PZ 0.38653 68 5D 0 0.00378 69 5D+1 0.01069 70 5D-1 0.00347 71 5D+2 0.02338 72 5D-2 0.01701 73 5 C 1S 1.10327 74 2S 0.88540 75 2PX 0.23642 76 2PY 0.24053 77 2PZ 0.17334 78 3S 0.77093 79 3PX 0.52056 80 3PY 0.52609 81 3PZ 0.41993 82 4S 0.40243 83 4PX 0.19975 84 4PY 0.17101 85 4PZ 0.38653 86 5D 0 0.00378 87 5D+1 0.00528 88 5D-1 0.00889 89 5D+2 0.01860 90 5D-2 0.02179 91 6 C 1S 1.10327 92 2S 0.88540 93 2PX 0.23642 94 2PY 0.24053 95 2PZ 0.17334 96 3S 0.77093 97 3PX 0.52056 98 3PY 0.52609 99 3PZ 0.41993 100 4S 0.40243 101 4PX 0.19975 102 4PY 0.17101 103 4PZ 0.38653 104 5D 0 0.00378 105 5D+1 0.00528 106 5D-1 0.00889 107 5D+2 0.01860 108 5D-2 0.02179 109 7 H 1S 0.27850 110 2S 0.48948 111 3S 0.11233 112 4PX 0.00439 113 4PY 0.01474 114 4PZ 0.00604 115 8 H 1S 0.27850 116 2S 0.48948 117 3S 0.11233 118 4PX 0.01215 119 4PY 0.00698 120 4PZ 0.00604 121 9 H 1S 0.27850 122 2S 0.48948 123 3S 0.11233 124 4PX 0.01215 125 4PY 0.00698 126 4PZ 0.00604 127 10 H 1S 0.27850 128 2S 0.48948 129 3S 0.11233 130 4PX 0.00439 131 4PY 0.01474 132 4PZ 0.00604 133 11 H 1S 0.27850 134 2S 0.48948 135 3S 0.11233 136 4PX 0.01215 137 4PY 0.00698 138 4PZ 0.00604 139 12 H 1S 0.27850 140 2S 0.48948 141 3S 0.11233 142 4PX 0.01215 143 4PY 0.00698 144 4PZ 0.00604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.855216 0.523584 -0.058741 -0.035986 -0.058741 0.523584 2 C 0.523584 4.855216 0.523584 -0.058741 -0.035986 -0.058741 3 C -0.058741 0.523584 4.855216 0.523584 -0.058741 -0.035986 4 C -0.035986 -0.058741 0.523584 4.855216 0.523584 -0.058741 5 C -0.058741 -0.035986 -0.058741 0.523584 4.855216 0.523584 6 C 0.523584 -0.058741 -0.035986 -0.058741 0.523584 4.855216 7 H 0.415424 -0.042150 0.007510 -0.000545 0.007510 -0.042150 8 H -0.042150 0.415424 -0.042150 0.007510 -0.000545 0.007510 9 H 0.007510 -0.042150 0.415424 -0.042150 0.007510 -0.000545 10 H -0.000545 0.007510 -0.042150 0.415424 -0.042150 0.007510 11 H 0.007510 -0.000545 0.007510 -0.042150 0.415424 -0.042150 12 H -0.042150 0.007510 -0.000545 0.007510 -0.042150 0.415424 7 8 9 10 11 12 1 C 0.415424 -0.042150 0.007510 -0.000545 0.007510 -0.042150 2 C -0.042150 0.415424 -0.042150 0.007510 -0.000545 0.007510 3 C 0.007510 -0.042150 0.415424 -0.042150 0.007510 -0.000545 4 C -0.000545 0.007510 -0.042150 0.415424 -0.042150 0.007510 5 C 0.007510 -0.000545 0.007510 -0.042150 0.415424 -0.042150 6 C -0.042150 0.007510 -0.000545 0.007510 -0.042150 0.415424 7 H 0.576805 -0.008136 -0.000363 0.000078 -0.000363 -0.008136 8 H -0.008136 0.576805 -0.008136 -0.000363 0.000078 -0.000363 9 H -0.000363 -0.008136 0.576805 -0.008136 -0.000363 0.000078 10 H 0.000078 -0.000363 -0.008136 0.576805 -0.008136 -0.000363 11 H -0.000363 0.000078 -0.000363 -0.008136 0.576805 -0.008136 12 H -0.008136 -0.000363 0.000078 -0.000363 -0.008136 0.576805 Mulliken atomic charges: 1 1 C -0.094515 2 C -0.094515 3 C -0.094515 4 C -0.094515 5 C -0.094515 6 C -0.094515 7 H 0.094515 8 H 0.094515 9 H 0.094515 10 H 0.094515 11 H 0.094515 12 H 0.094515 Sum of Mulliken atomic 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 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.027821 2 C -0.027827 3 C -0.027826 4 C -0.027821 5 C -0.027826 6 C -0.027827 7 H 0.027828 8 H 0.027828 9 H 0.027828 10 H 0.027828 11 H 0.027828 12 H 0.027828 Sum of APT charges= 0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000007 2 C 0.000002 3 C 0.000002 4 C 0.000007 5 C 0.000002 6 C 0.000002 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00002 Electronic spatial extent (au): = 458.2355 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= -31.8553 YY= -31.8553 ZZ= -39.6207 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5885 YY= 2.5885 ZZ= -5.1769 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= -272.7914 YYYY= -272.7914 ZZZZ= -44.9277 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.9305 XXZZ= -62.8466 YYZZ= -62.8466 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.035893535741D+02 E-N=-9.458303464905D+02 KE= 2.312605992205D+02 Symmetry AG KE= 7.450366534010D+01 Symmetry B1G KE= 3.769493046967D+01 Symmetry B2G KE= 2.254193689936D+00 Symmetry B3G KE= 2.254193689936D+00 Symmetry AU KE= 8.005623021727D-17 Symmetry B1U KE= 1.884694551520D+00 Symmetry B2U KE= 7.210659671011D+01 Symmetry B3U KE= 4.056232476924D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -10.174649 15.953749 2 (E1U)--O -10.174413 15.951843 3 (E1U)--O -10.174413 15.951843 4 (E2G)--O -10.173859 15.955138 5 (E2G)--O -10.173859 15.955138 6 (B1U)--O -10.173590 15.956225 7 (A1G)--O -0.856144 1.493196 8 (E1U)--O -0.748030 1.608774 9 (E1U)--O -0.748030 1.608774 10 (E2G)--O -0.604987 1.476653 11 (E2G)--O -0.604987 1.476653 12 (A1G)--O -0.526692 0.957423 13 (B1U)--O -0.463647 1.306203 14 (B2U)--O -0.449694 1.490292 15 (E1U)--O -0.424750 1.230253 16 (E1U)--O -0.424750 1.230253 17 (A2U)--O -0.369719 0.942347 18 (E2G)--O -0.347650 1.415675 19 (E2G)--O -0.347650 1.415675 20 (E1G)--O -0.256370 1.127097 21 (E1G)--O -0.256370 1.127097 22 (E2U)--V -0.009425 1.344704 23 (E2U)--V -0.009425 1.344704 24 (A1G)--V 0.042334 0.607116 25 (E1U)--V 0.077010 0.586845 26 (E1U)--V 0.077010 0.586845 27 (E2G)--V 0.110875 0.694262 28 (E2G)--V 0.110875 0.694262 29 (B1U)--V 0.136654 0.736740 30 (B2G)--V 0.148171 1.612200 31 (E2G)--V 0.268407 1.320984 32 (E2G)--V 0.268407 1.320984 33 (E1U)--V 0.284519 1.359009 34 (E1U)--V 0.284519 1.359009 35 (A1G)--V 0.304836 1.047655 36 (B2U)--V 0.343013 0.955687 37 (A2U)--V 0.390087 1.281565 38 (E1U)--V 0.404037 1.332541 39 (E1U)--V 0.404037 1.332541 40 (B1U)--V 0.425421 2.069653 41 (E2G)--V 0.440633 1.653536 42 (E2G)--V 0.440633 1.653536 43 (E1G)--V 0.446280 1.298295 44 (E1G)--V 0.446280 1.298295 45 (A1G)--V 0.450749 1.657006 46 (E2U)--V 0.525196 1.535047 47 (E2U)--V 0.525196 1.535047 48 (A2G)--V 0.534643 1.696488 49 (E1U)--V 0.601616 1.787662 50 (E1U)--V 0.601616 1.787662 51 (B2G)--V 0.603282 1.664041 52 (E2G)--V 0.606393 2.146909 53 (E2G)--V 0.606393 2.146909 54 (B1U)--V 0.650574 1.785129 55 (A1G)--V 0.685287 1.891282 56 (E1U)--V 0.726496 2.153605 57 (E1U)--V 0.726496 2.153605 58 (E2G)--V 0.736861 1.967558 59 (E2G)--V 0.736861 1.967558 60 (B1U)--V 0.800353 2.837194 61 (A2G)--V 0.840809 2.610269 62 (E1U)--V 0.854789 1.850145 63 (E1U)--V 0.854789 1.850145 64 (A2U)--V 0.936531 1.791720 65 (E2G)--V 1.008096 1.859310 66 (E2G)--V 1.008096 1.859310 67 (B1G)--V 1.014595 1.973783 68 (E1G)--V 1.080820 1.937441 69 (E1G)--V 1.080820 1.937441 70 (E2U)--V 1.142092 2.048393 71 (E2U)--V 1.142092 2.048393 72 (B1U)--V 1.237708 2.545391 73 (A1G)--V 1.265330 2.147697 74 (B2U)--V 1.405337 2.359954 75 (E1U)--V 1.446615 2.568761 76 (E1U)--V 1.446615 2.568761 77 (A1G)--V 1.487115 2.590146 78 (B2G)--V 1.549685 2.293340 79 (E2U)--V 1.554744 2.522062 80 (E2U)--V 1.554744 2.522062 81 (E2G)--V 1.579881 2.722428 82 (E2G)--V 1.579881 2.722428 83 (E1U)--V 1.643701 2.553833 84 (E1U)--V 1.643701 2.553833 85 (A2U)--V 1.710680 2.477664 86 (E2G)--V 1.740981 2.790567 87 (E2G)--V 1.740981 2.790567 88 (E1G)--V 1.775211 2.591252 89 (E1G)--V 1.775211 2.591252 90 (B2U)--V 1.848757 2.627594 91 (E1U)--V 1.899618 3.439297 92 (E1U)--V 1.899618 3.439297 93 (B1U)--V 1.905264 3.385028 94 (A2G)--V 1.914546 3.108782 95 (E1G)--V 1.920046 3.203230 96 (E1G)--V 1.920046 3.203230 97 (E2G)--V 1.986775 3.841036 98 (E2G)--V 1.986775 3.841036 99 (E2U)--V 2.080419 2.954841 100 (E2U)--V 2.080419 2.954841 101 (A1G)--V 2.190778 4.367857 102 (E1U)--V 2.290939 4.698337 103 (E1U)--V 2.290939 4.698337 104 (B2G)--V 2.317240 3.500945 105 (A1U)--V 2.347394 3.385106 106 (E2G)--V 2.386496 3.812202 107 (E2G)--V 2.386496 3.812202 108 (A2U)--V 2.555102 6.245215 109 (A1G)--V 2.587096 4.076237 110 (E1U)--V 2.598300 4.104089 111 (E1U)--V 2.598300 4.104089 112 (B1U)--V 2.627325 3.874385 113 (E1U)--V 2.631902 4.043508 114 (E1U)--V 2.631902 4.043508 115 (E2G)--V 2.645596 3.879009 116 (E2G)--V 2.645596 3.879009 117 (B1U)--V 2.698412 4.303996 118 (E1G)--V 2.712443 6.089154 119 (E1G)--V 2.712443 6.089154 120 (E2U)--V 2.838807 6.319605 121 (E2U)--V 2.838807 6.319605 122 (E2G)--V 2.904706 5.005976 123 (E2G)--V 2.904706 5.005976 124 (A2G)--V 2.911056 4.687817 125 (B2G)--V 3.044931 6.310412 126 (B2U)--V 3.064511 7.102606 127 (E2G)--V 3.322680 7.182689 128 (E2G)--V 3.322680 7.182689 129 (A1G)--V 3.460169 6.788071 130 (E1U)--V 3.466119 6.948428 131 (E1U)--V 3.466119 6.948428 132 (B1U)--V 3.677548 5.678200 133 (E2G)--V 3.960914 6.717852 134 (E2G)--V 3.960914 6.717852 135 (B1U)--V 4.079314 7.030590 136 (E1U)--V 4.111379 7.096668 137 (E1U)--V 4.111379 7.096668 138 (A2G)--V 4.836095 7.763062 139 (A1G)--V 23.515550 60.227046 140 (E1U)--V 23.946197 60.389575 141 (E1U)--V 23.946197 60.389575 142 (E2G)--V 24.094494 60.397127 143 (E2G)--V 24.094494 60.397127 144 (B1U)--V 24.198854 60.409212 Total kinetic energy from orbitals= 2.312605992205D+02 Exact polarizability: 74.639 0.000 74.638 0.000 0.000 28.259 Approx polarizability: 123.371 0.000 123.371 0.000 0.000 42.948 ******************************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: benfreqcons Storage needed: 62868 in NPA, 83538 in NBO ( 917503184 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99911 -10.03233 2 C 1 S Val( 2S) 0.94689 -0.14795 3 C 1 S Ryd( 3S) 0.00134 0.93546 4 C 1 S Ryd( 4S) 0.00001 23.14606 5 C 1 px Val( 2p) 1.06905 -0.04494 6 C 1 px Ryd( 3p) 0.00359 0.98924 7 C 1 px Ryd( 4p) 0.00012 2.91393 8 C 1 py Val( 2p) 1.17077 -0.04800 9 C 1 py Ryd( 3p) 0.00684 1.29531 10 C 1 py Ryd( 4p) 0.00008 2.74549 11 C 1 pz Val( 2p) 0.99808 -0.10491 12 C 1 pz Ryd( 3p) 0.00082 0.63440 13 C 1 pz Ryd( 4p) 0.00004 2.56268 14 C 1 dxy Ryd( 3d) 0.00072 2.60891 15 C 1 dxz Ryd( 3d) 0.00051 1.67780 16 C 1 dyz Ryd( 3d) 0.00037 1.61252 17 C 1 dx2y2 Ryd( 3d) 0.00081 2.49911 18 C 1 dz2 Ryd( 3d) 0.00045 2.08453 19 C 2 S Cor( 1S) 1.99911 -10.03233 20 C 2 S Val( 2S) 0.94689 -0.14795 21 C 2 S Ryd( 3S) 0.00134 0.93546 22 C 2 S Ryd( 4S) 0.00001 23.14606 23 C 2 px Val( 2p) 1.14534 -0.04724 24 C 2 px Ryd( 3p) 0.00603 1.21879 25 C 2 px Ryd( 4p) 0.00009 2.78760 26 C 2 py Val( 2p) 1.09448 -0.04570 27 C 2 py Ryd( 3p) 0.00440 1.06575 28 C 2 py Ryd( 4p) 0.00011 2.87182 29 C 2 pz Val( 2p) 0.99808 -0.10491 30 C 2 pz Ryd( 3p) 0.00082 0.63440 31 C 2 pz Ryd( 4p) 0.00004 2.56268 32 C 2 dxy Ryd( 3d) 0.00078 2.52656 33 C 2 dxz Ryd( 3d) 0.00040 1.62884 34 C 2 dyz Ryd( 3d) 0.00048 1.66148 35 C 2 dx2y2 Ryd( 3d) 0.00074 2.58146 36 C 2 dz2 Ryd( 3d) 0.00045 2.08453 37 C 3 S Cor( 1S) 1.99911 -10.03233 38 C 3 S Val( 2S) 0.94689 -0.14795 39 C 3 S Ryd( 3S) 0.00134 0.93546 40 C 3 S Ryd( 4S) 0.00001 23.14606 41 C 3 px Val( 2p) 1.14534 -0.04724 42 C 3 px Ryd( 3p) 0.00603 1.21879 43 C 3 px Ryd( 4p) 0.00009 2.78760 44 C 3 py Val( 2p) 1.09448 -0.04570 45 C 3 py Ryd( 3p) 0.00440 1.06575 46 C 3 py Ryd( 4p) 0.00011 2.87182 47 C 3 pz Val( 2p) 0.99808 -0.10491 48 C 3 pz Ryd( 3p) 0.00082 0.63440 49 C 3 pz Ryd( 4p) 0.00004 2.56268 50 C 3 dxy Ryd( 3d) 0.00078 2.52656 51 C 3 dxz Ryd( 3d) 0.00040 1.62884 52 C 3 dyz Ryd( 3d) 0.00048 1.66148 53 C 3 dx2y2 Ryd( 3d) 0.00074 2.58146 54 C 3 dz2 Ryd( 3d) 0.00045 2.08453 55 C 4 S Cor( 1S) 1.99911 -10.03233 56 C 4 S Val( 2S) 0.94689 -0.14795 57 C 4 S Ryd( 3S) 0.00134 0.93546 58 C 4 S Ryd( 4S) 0.00001 23.14606 59 C 4 px Val( 2p) 1.06905 -0.04494 60 C 4 px Ryd( 3p) 0.00359 0.98924 61 C 4 px Ryd( 4p) 0.00012 2.91393 62 C 4 py Val( 2p) 1.17077 -0.04800 63 C 4 py Ryd( 3p) 0.00684 1.29531 64 C 4 py Ryd( 4p) 0.00008 2.74549 65 C 4 pz Val( 2p) 0.99808 -0.10491 66 C 4 pz Ryd( 3p) 0.00082 0.63440 67 C 4 pz Ryd( 4p) 0.00004 2.56268 68 C 4 dxy Ryd( 3d) 0.00072 2.60891 69 C 4 dxz Ryd( 3d) 0.00051 1.67780 70 C 4 dyz Ryd( 3d) 0.00037 1.61252 71 C 4 dx2y2 Ryd( 3d) 0.00081 2.49911 72 C 4 dz2 Ryd( 3d) 0.00045 2.08453 73 C 5 S Cor( 1S) 1.99911 -10.03233 74 C 5 S Val( 2S) 0.94689 -0.14795 75 C 5 S Ryd( 3S) 0.00134 0.93546 76 C 5 S Ryd( 4S) 0.00001 23.14606 77 C 5 px Val( 2p) 1.14534 -0.04724 78 C 5 px Ryd( 3p) 0.00603 1.21879 79 C 5 px Ryd( 4p) 0.00009 2.78760 80 C 5 py Val( 2p) 1.09448 -0.04570 81 C 5 py Ryd( 3p) 0.00440 1.06575 82 C 5 py Ryd( 4p) 0.00011 2.87182 83 C 5 pz Val( 2p) 0.99808 -0.10491 84 C 5 pz Ryd( 3p) 0.00082 0.63440 85 C 5 pz Ryd( 4p) 0.00004 2.56268 86 C 5 dxy Ryd( 3d) 0.00078 2.52656 87 C 5 dxz Ryd( 3d) 0.00040 1.62884 88 C 5 dyz Ryd( 3d) 0.00048 1.66148 89 C 5 dx2y2 Ryd( 3d) 0.00074 2.58146 90 C 5 dz2 Ryd( 3d) 0.00045 2.08453 91 C 6 S Cor( 1S) 1.99911 -10.03233 92 C 6 S Val( 2S) 0.94689 -0.14795 93 C 6 S Ryd( 3S) 0.00134 0.93546 94 C 6 S Ryd( 4S) 0.00001 23.14606 95 C 6 px Val( 2p) 1.14534 -0.04724 96 C 6 px Ryd( 3p) 0.00603 1.21879 97 C 6 px Ryd( 4p) 0.00009 2.78760 98 C 6 py Val( 2p) 1.09448 -0.04570 99 C 6 py Ryd( 3p) 0.00440 1.06575 100 C 6 py Ryd( 4p) 0.00011 2.87182 101 C 6 pz Val( 2p) 0.99808 -0.10491 102 C 6 pz Ryd( 3p) 0.00082 0.63440 103 C 6 pz Ryd( 4p) 0.00004 2.56268 104 C 6 dxy Ryd( 3d) 0.00078 2.52656 105 C 6 dxz Ryd( 3d) 0.00040 1.62884 106 C 6 dyz Ryd( 3d) 0.00048 1.66148 107 C 6 dx2y2 Ryd( 3d) 0.00074 2.58146 108 C 6 dz2 Ryd( 3d) 0.00045 2.08453 109 H 7 S Val( 1S) 0.79790 0.05608 110 H 7 S Ryd( 2S) 0.00157 0.42106 111 H 7 S Ryd( 3S) 0.00017 2.25162 112 H 7 px Ryd( 2p) 0.00011 1.97822 113 H 7 py Ryd( 2p) 0.00046 2.69615 114 H 7 pz Ryd( 2p) 0.00018 1.59559 115 H 8 S Val( 1S) 0.79790 0.05608 116 H 8 S Ryd( 2S) 0.00157 0.42106 117 H 8 S Ryd( 3S) 0.00017 2.25162 118 H 8 px Ryd( 2p) 0.00038 2.51667 119 H 8 py Ryd( 2p) 0.00020 2.15770 120 H 8 pz Ryd( 2p) 0.00018 1.59559 121 H 9 S Val( 1S) 0.79790 0.05608 122 H 9 S Ryd( 2S) 0.00157 0.42106 123 H 9 S Ryd( 3S) 0.00017 2.25162 124 H 9 px Ryd( 2p) 0.00038 2.51667 125 H 9 py Ryd( 2p) 0.00020 2.15770 126 H 9 pz Ryd( 2p) 0.00018 1.59559 127 H 10 S Val( 1S) 0.79790 0.05608 128 H 10 S Ryd( 2S) 0.00157 0.42106 129 H 10 S Ryd( 3S) 0.00017 2.25162 130 H 10 px Ryd( 2p) 0.00011 1.97822 131 H 10 py Ryd( 2p) 0.00046 2.69615 132 H 10 pz Ryd( 2p) 0.00018 1.59559 133 H 11 S Val( 1S) 0.79790 0.05608 134 H 11 S Ryd( 2S) 0.00157 0.42106 135 H 11 S Ryd( 3S) 0.00017 2.25162 136 H 11 px Ryd( 2p) 0.00038 2.51667 137 H 11 py Ryd( 2p) 0.00020 2.15770 138 H 11 pz Ryd( 2p) 0.00018 1.59559 139 H 12 S Val( 1S) 0.79790 0.05608 140 H 12 S Ryd( 2S) 0.00157 0.42106 141 H 12 S Ryd( 3S) 0.00017 2.25162 142 H 12 px Ryd( 2p) 0.00038 2.51667 143 H 12 py Ryd( 2p) 0.00020 2.15770 144 H 12 pz Ryd( 2p) 0.00018 1.59559 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.19959 1.99911 4.18479 0.01569 6.19959 C 2 -0.19959 1.99911 4.18479 0.01569 6.19959 C 3 -0.19959 1.99911 4.18479 0.01569 6.19959 C 4 -0.19959 1.99911 4.18479 0.01569 6.19959 C 5 -0.19959 1.99911 4.18479 0.01569 6.19959 C 6 -0.19959 1.99911 4.18479 0.01569 6.19959 H 7 0.19959 0.00000 0.79790 0.00251 0.80041 H 8 0.19959 0.00000 0.79790 0.00251 0.80041 H 9 0.19959 0.00000 0.79790 0.00251 0.80041 H 10 0.19959 0.00000 0.79790 0.00251 0.80041 H 11 0.19959 0.00000 0.79790 0.00251 0.80041 H 12 0.19959 0.00000 0.79790 0.00251 0.80041 ======================================================================= * Total * 0.00000 11.99465 29.89617 0.10918 42.00000 Natural Population -------------------------------------------------------- Core 11.99465 ( 99.9554% of 12) Valence 29.89617 ( 99.6539% of 30) Natural Minimal Basis 41.89082 ( 99.7401% of 42) Natural Rydberg Basis 0.10918 ( 0.2599% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.24)3p( 0.01) C 2 [core]2S( 0.95)2p( 3.24)3p( 0.01) C 3 [core]2S( 0.95)2p( 3.24)3p( 0.01) C 4 [core]2S( 0.95)2p( 3.24)3p( 0.01) C 5 [core]2S( 0.95)2p( 3.24)3p( 0.01) C 6 [core]2S( 0.95)2p( 3.24)3p( 0.01) H 7 1S( 0.80) H 8 1S( 0.80) H 9 1S( 0.80) H 10 1S( 0.80) H 11 1S( 0.80) H 12 1S( 0.80) 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 38.74344 3.25656 6 12 0 3 3 3 0.44 2(2) 1.90 38.74344 3.25656 6 12 0 3 3 3 0.44 3(1) 1.80 38.74344 3.25656 6 12 0 3 3 3 0.44 4(2) 1.80 38.74344 3.25656 6 12 0 3 3 3 0.44 5(1) 1.70 38.74344 3.25656 6 12 0 3 3 3 0.44 6(2) 1.70 38.74344 3.25656 6 12 0 3 3 3 0.44 7(1) 1.60 40.74112 1.25888 6 15 0 0 0 3 0.44 8(2) 1.60 40.07523 1.92477 6 14 0 1 1 3 0.44 9(3) 1.60 40.74112 1.25888 6 15 0 0 0 3 0.44 10(1) 1.50 40.74112 1.25888 6 15 0 0 0 3 0.44 11(2) 1.50 40.74112 1.25888 6 15 0 0 0 3 0.44 12(1) 1.60 40.74112 1.25888 6 15 0 0 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99467 ( 99.956% of 12) Valence Lewis 28.74645 ( 95.822% of 30) ================== ============================ Total Lewis 40.74112 ( 97.003% of 42) ----------------------------------------------------- Valence non-Lewis 1.18868 ( 2.830% of 42) Rydberg non-Lewis 0.07021 ( 0.167% of 42) ================== ============================ Total non-Lewis 1.25888 ( 2.997% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97919) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 36.09%)p 1.77( 63.86%)d 0.00( 0.04%) 0.0001 0.6006 0.0127 0.0003 0.7062 -0.0322 0.0009 -0.3717 -0.0280 -0.0002 0.0000 0.0000 0.0000 -0.0165 0.0000 0.0000 0.0066 -0.0114 ( 50.00%) 0.7071* C 2 s( 36.09%)p 1.77( 63.86%)d 0.00( 0.04%) 0.0001 0.6006 0.0127 0.0003 -0.6750 -0.0082 -0.0006 0.4257 -0.0419 0.0006 0.0000 0.0000 0.0000 -0.0140 0.0000 0.0000 0.0109 -0.0114 2. (1.66448) 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 0.0000 0.0000 0.9997 0.0107 0.0048 0.0000 0.0096 -0.0181 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 0.0000 0.0000 0.9997 0.0107 0.0048 0.0000 -0.0205 -0.0008 0.0000 0.0000 3. (1.97919) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 36.09%)p 1.77( 63.86%)d 0.00( 0.04%) 0.0001 0.6006 0.0127 0.0003 -0.7062 0.0322 -0.0009 -0.3717 -0.0280 -0.0002 0.0000 0.0000 0.0000 0.0165 0.0000 0.0000 0.0066 -0.0114 ( 50.00%) 0.7071* C 6 s( 36.09%)p 1.77( 63.86%)d 0.00( 0.04%) 0.0001 0.6006 0.0127 0.0003 0.6750 0.0082 0.0006 0.4257 -0.0419 0.0006 0.0000 0.0000 0.0000 0.0140 0.0000 0.0000 0.0109 -0.0114 4. (1.97964) BD ( 1) C 1 - H 7 ( 60.12%) 0.7754* C 1 s( 27.79%)p 2.60( 72.16%)d 0.00( 0.05%) -0.0004 0.5267 -0.0226 -0.0006 0.0000 0.0000 0.0000 0.8493 0.0155 -0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0189 -0.0122 ( 39.88%) 0.6315* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0004 0.0011 0.0000 -0.0218 0.0000 5. (1.97919) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 36.09%)p 1.77( 63.86%)d 0.00( 0.04%) 0.0001 0.6006 0.0127 0.0003 0.0312 -0.0404 0.0003 -0.7974 0.0139 -0.0008 0.0000 0.0000 0.0000 0.0025 0.0000 0.0000 -0.0176 -0.0114 ( 50.00%) 0.7071* C 3 s( 36.09%)p 1.77( 63.86%)d 0.00( 0.04%) 0.0001 0.6006 0.0127 0.0003 0.0312 -0.0404 0.0003 0.7974 -0.0139 0.0008 0.0000 0.0000 0.0000 -0.0025 0.0000 0.0000 -0.0176 -0.0114 6. (1.97964) BD ( 1) C 2 - H 8 ( 60.12%) 0.7754* C 2 s( 27.79%)p 2.60( 72.16%)d 0.00( 0.05%) -0.0004 0.5267 -0.0226 -0.0006 0.7355 0.0135 -0.0043 0.4246 0.0078 -0.0025 0.0000 0.0000 0.0000 0.0164 0.0000 0.0000 0.0095 -0.0122 ( 39.88%) 0.6315* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0004 0.0011 -0.0189 -0.0109 0.0000 7. (1.97919) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 36.09%)p 1.77( 63.86%)d 0.00( 0.04%) 0.0001 0.6006 0.0127 0.0003 -0.6750 -0.0082 -0.0006 -0.4257 0.0419 -0.0006 0.0000 0.0000 0.0000 0.0140 0.0000 0.0000 0.0109 -0.0114 ( 50.00%) 0.7071* C 4 s( 36.09%)p 1.77( 63.86%)d 0.00( 0.04%) 0.0001 0.6006 0.0127 0.0003 0.7062 -0.0322 0.0009 0.3717 0.0280 0.0002 0.0000 0.0000 0.0000 0.0165 0.0000 0.0000 0.0066 -0.0114 8. (1.66448) 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 0.0000 0.0000 0.9997 0.0107 0.0048 0.0000 -0.0205 0.0008 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 0.0000 0.0000 0.9997 0.0107 0.0048 0.0000 0.0096 0.0181 0.0000 0.0000 9. (1.97964) BD ( 1) C 3 - H 9 ( 60.12%) 0.7754* C 3 s( 27.79%)p 2.60( 72.16%)d 0.00( 0.05%) -0.0004 0.5267 -0.0226 -0.0006 0.7355 0.0135 -0.0043 -0.4246 -0.0078 0.0025 0.0000 0.0000 0.0000 -0.0164 0.0000 0.0000 0.0095 -0.0122 ( 39.88%) 0.6315* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0004 0.0011 -0.0189 0.0109 0.0000 10. (1.97919) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 36.09%)p 1.77( 63.86%)d 0.00( 0.04%) 0.0001 0.6006 0.0127 0.0003 -0.7062 0.0322 -0.0009 0.3717 0.0280 0.0002 0.0000 0.0000 0.0000 -0.0165 0.0000 0.0000 0.0066 -0.0114 ( 50.00%) 0.7071* C 5 s( 36.09%)p 1.77( 63.86%)d 0.00( 0.04%) 0.0001 0.6006 0.0127 0.0003 0.6750 0.0082 0.0006 -0.4257 0.0419 -0.0006 0.0000 0.0000 0.0000 -0.0140 0.0000 0.0000 0.0109 -0.0114 11. (1.97964) BD ( 1) C 4 - H 10 ( 60.12%) 0.7754* C 4 s( 27.79%)p 2.60( 72.16%)d 0.00( 0.05%) 0.0004 -0.5267 0.0226 0.0006 0.0000 0.0000 0.0000 0.8493 0.0155 -0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.0122 ( 39.88%) 0.6315* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0004 -0.0011 0.0000 -0.0218 0.0000 12. (1.97919) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 36.09%)p 1.77( 63.86%)d 0.00( 0.04%) 0.0001 0.6006 0.0127 0.0003 -0.0312 0.0404 -0.0003 0.7974 -0.0139 0.0008 0.0000 0.0000 0.0000 0.0025 0.0000 0.0000 -0.0176 -0.0114 ( 50.00%) 0.7071* C 6 s( 36.09%)p 1.77( 63.86%)d 0.00( 0.04%) 0.0001 0.6006 0.0127 0.0003 -0.0312 0.0404 -0.0003 -0.7974 0.0139 -0.0008 0.0000 0.0000 0.0000 -0.0025 0.0000 0.0000 -0.0176 -0.0114 13. (1.66448) 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 0.0000 0.0000 0.9997 0.0107 0.0048 0.0000 0.0109 0.0174 0.0000 0.0000 ( 50.00%) 0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0107 0.0048 0.0000 0.0109 -0.0174 0.0000 0.0000 14. (1.97964) BD ( 1) C 5 - H 11 ( 60.12%) 0.7754* C 5 s( 27.79%)p 2.60( 72.16%)d 0.00( 0.05%) 0.0004 -0.5267 0.0226 0.0006 0.7355 0.0135 -0.0043 0.4246 0.0078 -0.0025 0.0000 0.0000 0.0000 -0.0164 0.0000 0.0000 -0.0095 0.0122 ( 39.88%) 0.6315* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0004 -0.0011 -0.0189 -0.0109 0.0000 15. (1.97964) BD ( 1) C 6 - H 12 ( 60.12%) 0.7754* C 6 s( 27.79%)p 2.60( 72.16%)d 0.00( 0.05%) 0.0004 -0.5267 0.0226 0.0006 0.7355 0.0135 -0.0043 -0.4246 -0.0078 0.0025 0.0000 0.0000 0.0000 0.0164 0.0000 0.0000 -0.0095 0.0122 ( 39.88%) 0.6315* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0004 -0.0011 -0.0189 0.0109 0.0000 16. (1.99911) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 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 0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 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 0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 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 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 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 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00586) RY*( 1) C 1 s( 0.94%)p99.39( 93.77%)d 5.60( 5.28%) 0.0000 0.0229 0.0943 0.0031 0.0000 0.0000 0.0000 -0.0348 0.9664 0.0502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2228 -0.0563 23. (0.00178) RY*( 2) C 1 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) 0.0000 0.0000 0.0000 0.0000 0.0425 0.9728 -0.2095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0887 0.0000 0.0000 0.0000 0.0000 24. (0.00074) RY*( 3) C 1 s( 0.00%)p 1.00( 82.24%)d 0.22( 17.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0017 0.8972 0.1322 0.0000 -0.2599 0.3317 0.0000 0.0000 25. (0.00059) RY*( 4) C 1 s( 0.00%)p 1.00( 5.96%)d15.77( 94.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 0.2413 0.0355 0.0000 0.9656 0.0894 0.0000 0.0000 26. (0.00035) RY*( 5) C 1 s( 93.31%)p 0.02( 2.02%)d 0.05( 4.66%) 0.0000 -0.0083 0.9611 -0.0964 0.0000 0.0000 0.0000 0.0330 -0.0802 0.1128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1222 -0.1780 27. (0.00013) RY*( 6) C 1 s( 0.00%)p 1.00( 0.85%)d99.99( 99.15%) 0.0000 0.0000 0.0000 0.0000 0.0271 0.0841 -0.0255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9958 0.0000 0.0000 0.0000 0.0000 28. (0.00008) RY*( 7) C 1 s( 16.30%)p 2.16( 35.18%)d 2.98( 48.52%) 29. (0.00004) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00002) RY*( 9) C 1 s( 9.88%)p 2.22( 21.91%)d 6.90( 68.21%) 31. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 32. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 12.06%)d 7.29( 87.94%) 33. (0.00000) RY*(12) C 1 s( 79.01%)p 0.17( 13.25%)d 0.10( 7.74%) 34. (0.00000) RY*(13) C 1 s( 0.58%)p58.78( 33.92%)d99.99( 65.50%) 35. (0.00586) RY*( 1) C 2 s( 0.94%)p99.39( 93.77%)d 5.60( 5.28%) 0.0000 0.0229 0.0943 0.0031 -0.0302 0.8370 0.0435 -0.0174 0.4832 0.0251 0.0000 0.0000 0.0000 0.1930 0.0000 0.0000 0.1114 -0.0563 36. (0.00178) RY*( 2) C 2 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) 0.0000 0.0000 0.0000 0.0000 -0.0213 -0.4864 0.1048 0.0368 0.8425 -0.1814 0.0000 0.0000 0.0000 -0.0444 0.0000 0.0000 0.0768 0.0000 37. (0.00074) RY*( 3) C 2 s( 0.00%)p 1.00( 82.24%)d 0.22( 17.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0017 0.8972 0.1322 0.0000 0.4172 -0.0592 0.0000 0.0000 38. (0.00059) RY*( 4) C 2 s( 0.00%)p 1.00( 5.96%)d15.77( 94.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 0.2413 0.0355 0.0000 -0.4053 0.8810 0.0000 0.0000 39. (0.00035) RY*( 5) C 2 s( 93.31%)p 0.02( 2.02%)d 0.05( 4.66%) 0.0000 -0.0083 0.9611 -0.0964 0.0286 -0.0695 0.0977 0.0165 -0.0401 0.0564 0.0000 0.0000 0.0000 -0.1058 0.0000 0.0000 -0.0611 -0.1780 40. (0.00013) RY*( 6) C 2 s( 0.00%)p 1.00( 0.85%)d99.99( 99.15%) 0.0000 0.0000 0.0000 0.0000 0.0135 0.0421 -0.0128 -0.0235 -0.0729 0.0221 0.0000 0.0000 0.0000 -0.4979 0.0000 0.0000 0.8624 0.0000 41. (0.00008) RY*( 7) C 2 s( 16.30%)p 2.16( 35.18%)d 2.98( 48.52%) 42. (0.00004) RY*( 8) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 43. (0.00002) RY*( 9) C 2 s( 9.88%)p 2.22( 21.91%)d 6.90( 68.21%) 44. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 12.07%)d 7.28( 87.93%) 45. (0.00000) RY*(11) C 2 s( 57.60%)p 0.01( 0.45%)d 0.73( 41.95%) 46. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 47. (0.00000) RY*(13) C 2 s( 21.99%)p 2.12( 46.72%)d 1.42( 31.29%) 48. (0.00586) RY*( 1) C 3 s( 0.94%)p99.39( 93.77%)d 5.60( 5.28%) 0.0000 0.0229 0.0943 0.0031 -0.0302 0.8370 0.0435 0.0174 -0.4832 -0.0251 0.0000 0.0000 0.0000 -0.1930 0.0000 0.0000 0.1114 -0.0563 49. (0.00178) RY*( 2) C 3 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) 0.0000 0.0000 0.0000 0.0000 0.0213 0.4864 -0.1048 0.0368 0.8425 -0.1814 0.0000 0.0000 0.0000 -0.0444 0.0000 0.0000 -0.0768 0.0000 50. (0.00074) RY*( 3) C 3 s( 0.00%)p 1.00( 82.24%)d 0.22( 17.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0017 0.8972 0.1322 0.0000 0.4172 0.0592 0.0000 0.0000 51. (0.00059) RY*( 4) C 3 s( 0.00%)p 1.00( 5.96%)d15.77( 94.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 -0.2413 -0.0355 0.0000 0.4053 0.8810 0.0000 0.0000 52. (0.00035) RY*( 5) C 3 s( 93.31%)p 0.02( 2.02%)d 0.05( 4.66%) 0.0000 -0.0083 0.9611 -0.0964 0.0286 -0.0695 0.0977 -0.0165 0.0401 -0.0564 0.0000 0.0000 0.0000 0.1058 0.0000 0.0000 -0.0611 -0.1780 53. (0.00013) RY*( 6) C 3 s( 0.00%)p 1.00( 0.85%)d99.99( 99.15%) 0.0000 0.0000 0.0000 0.0000 0.0135 0.0421 -0.0128 0.0235 0.0729 -0.0221 0.0000 0.0000 0.0000 0.4979 0.0000 0.0000 0.8624 0.0000 54. (0.00008) RY*( 7) C 3 s( 16.30%)p 2.16( 35.18%)d 2.98( 48.52%) 55. (0.00004) RY*( 8) C 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 56. (0.00002) RY*( 9) C 3 s( 9.88%)p 2.22( 21.91%)d 6.90( 68.21%) 57. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 12.07%)d 7.28( 87.93%) 58. (0.00000) RY*(11) C 3 s( 57.60%)p 0.01( 0.45%)d 0.73( 41.95%) 59. (0.00000) RY*(12) C 3 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 60. (0.00000) RY*(13) C 3 s( 21.99%)p 2.12( 46.72%)d 1.42( 31.29%) 61. (0.00586) RY*( 1) C 4 s( 0.94%)p99.39( 93.77%)d 5.60( 5.28%) 0.0000 0.0229 0.0943 0.0031 0.0000 0.0000 0.0000 0.0348 -0.9664 -0.0502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2228 -0.0563 62. (0.00178) RY*( 2) C 4 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) 0.0000 0.0000 0.0000 0.0000 0.0425 0.9728 -0.2095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0887 0.0000 0.0000 0.0000 0.0000 63. (0.00074) RY*( 3) C 4 s( 0.00%)p 1.00( 82.24%)d 0.22( 17.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0017 0.8972 0.1322 0.0000 -0.2599 -0.3317 0.0000 0.0000 64. (0.00059) RY*( 4) C 4 s( 0.00%)p 1.00( 5.96%)d15.77( 94.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 0.2413 0.0355 0.0000 0.9656 -0.0894 0.0000 0.0000 65. (0.00035) RY*( 5) C 4 s( 93.31%)p 0.02( 2.02%)d 0.05( 4.66%) 0.0000 -0.0083 0.9611 -0.0964 0.0000 0.0000 0.0000 -0.0330 0.0802 -0.1128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1222 -0.1780 66. (0.00013) RY*( 6) C 4 s( 0.00%)p 1.00( 0.85%)d99.99( 99.15%) 0.0000 0.0000 0.0000 0.0000 -0.0271 -0.0841 0.0255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9958 0.0000 0.0000 0.0000 0.0000 67. (0.00008) RY*( 7) C 4 s( 16.30%)p 2.16( 35.18%)d 2.98( 48.52%) 68. (0.00004) RY*( 8) C 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 69. (0.00002) RY*( 9) C 4 s( 9.88%)p 2.22( 21.91%)d 6.90( 68.21%) 70. (0.00000) RY*(10) C 4 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 71. (0.00000) RY*(11) C 4 s( 0.00%)p 1.00( 12.06%)d 7.29( 87.94%) 72. (0.00000) RY*(12) C 4 s( 79.01%)p 0.17( 13.25%)d 0.10( 7.74%) 73. (0.00000) RY*(13) C 4 s( 0.58%)p58.78( 33.92%)d99.99( 65.50%) 74. (0.00586) RY*( 1) C 5 s( 0.94%)p99.39( 93.77%)d 5.60( 5.28%) 0.0000 0.0229 0.0943 0.0031 0.0302 -0.8370 -0.0435 0.0174 -0.4832 -0.0251 0.0000 0.0000 0.0000 0.1930 0.0000 0.0000 0.1114 -0.0563 75. (0.00178) RY*( 2) C 5 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) 0.0000 0.0000 0.0000 0.0000 -0.0213 -0.4864 0.1048 0.0368 0.8425 -0.1814 0.0000 0.0000 0.0000 0.0444 0.0000 0.0000 -0.0768 0.0000 76. (0.00074) RY*( 3) C 5 s( 0.00%)p 1.00( 82.24%)d 0.22( 17.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0017 0.8972 0.1322 0.0000 -0.1573 -0.3909 0.0000 0.0000 77. (0.00059) RY*( 4) C 5 s( 0.00%)p 1.00( 5.96%)d15.77( 94.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 0.2413 0.0355 0.0000 -0.5603 0.7915 0.0000 0.0000 78. (0.00035) RY*( 5) C 5 s( 93.31%)p 0.02( 2.02%)d 0.05( 4.66%) 0.0000 -0.0083 0.9611 -0.0964 -0.0286 0.0695 -0.0977 -0.0165 0.0401 -0.0564 0.0000 0.0000 0.0000 -0.1058 0.0000 0.0000 -0.0611 -0.1780 79. (0.00013) RY*( 6) C 5 s( 0.00%)p 1.00( 0.85%)d99.99( 99.15%) 0.0000 0.0000 0.0000 0.0000 -0.0135 -0.0421 0.0128 0.0235 0.0729 -0.0221 0.0000 0.0000 0.0000 -0.4979 0.0000 0.0000 0.8624 0.0000 80. (0.00008) RY*( 7) C 5 s( 16.30%)p 2.16( 35.18%)d 2.98( 48.52%) 81. (0.00004) RY*( 8) C 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 82. (0.00002) RY*( 9) C 5 s( 9.88%)p 2.22( 21.91%)d 6.90( 68.21%) 83. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 12.02%)d 7.32( 87.98%) 84. (0.00000) RY*(11) C 5 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 85. (0.00000) RY*(12) C 5 s( 60.29%)p 0.01( 0.60%)d 0.65( 39.10%) 86. (0.00000) RY*(13) C 5 s( 19.30%)p 2.41( 46.57%)d 1.77( 34.14%) 87. (0.00586) RY*( 1) C 6 s( 0.94%)p99.39( 93.77%)d 5.60( 5.28%) 0.0000 0.0229 0.0943 0.0031 0.0302 -0.8370 -0.0435 -0.0174 0.4832 0.0251 0.0000 0.0000 0.0000 -0.1930 0.0000 0.0000 0.1114 -0.0563 88. (0.00178) RY*( 2) C 6 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) 0.0000 0.0000 0.0000 0.0000 0.0213 0.4864 -0.1048 0.0368 0.8425 -0.1814 0.0000 0.0000 0.0000 0.0444 0.0000 0.0000 0.0768 0.0000 89. (0.00074) RY*( 3) C 6 s( 0.00%)p 1.00( 82.24%)d 0.22( 17.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0017 0.8972 0.1322 0.0000 -0.1573 0.3909 0.0000 0.0000 90. (0.00059) RY*( 4) C 6 s( 0.00%)p 1.00( 5.96%)d15.77( 94.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 -0.2413 -0.0355 0.0000 0.5603 0.7915 0.0000 0.0000 91. (0.00035) RY*( 5) C 6 s( 93.31%)p 0.02( 2.02%)d 0.05( 4.66%) 0.0000 -0.0083 0.9611 -0.0964 -0.0286 0.0695 -0.0977 0.0165 -0.0401 0.0564 0.0000 0.0000 0.0000 0.1058 0.0000 0.0000 -0.0611 -0.1780 92. (0.00013) RY*( 6) C 6 s( 0.00%)p 1.00( 0.85%)d99.99( 99.15%) 0.0000 0.0000 0.0000 0.0000 -0.0135 -0.0421 0.0128 -0.0235 -0.0729 0.0221 0.0000 0.0000 0.0000 0.4979 0.0000 0.0000 0.8624 0.0000 93. (0.00008) RY*( 7) C 6 s( 16.30%)p 2.16( 35.18%)d 2.98( 48.52%) 94. (0.00004) RY*( 8) C 6 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 95. (0.00002) RY*( 9) C 6 s( 9.88%)p 2.22( 21.91%)d 6.90( 68.21%) 96. (0.00000) RY*(10) C 6 s( 0.00%)p 1.00( 12.02%)d 7.32( 87.98%) 97. (0.00000) RY*(11) C 6 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 98. (0.00000) RY*(12) C 6 s( 60.29%)p 0.01( 0.60%)d 0.65( 39.10%) 99. (0.00000) RY*(13) C 6 s( 19.30%)p 2.41( 46.57%)d 1.77( 34.14%) 100. (0.00160) RY*( 1) H 7 s( 98.38%)p 0.02( 1.62%) 0.0024 0.9919 0.0013 0.0000 0.1272 0.0000 101. (0.00017) RY*( 2) H 7 s( 99.35%)p 0.01( 0.65%) 0.0007 -0.0116 0.9967 0.0000 0.0805 0.0000 102. (0.00018) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 103. (0.00011) RY*( 4) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 104. (0.00003) RY*( 5) H 7 s( 2.31%)p42.22( 97.69%) 105. (0.00160) RY*( 1) H 8 s( 98.38%)p 0.02( 1.62%) 0.0024 0.9919 0.0013 0.1102 0.0636 0.0000 106. (0.00017) RY*( 2) H 8 s( 99.35%)p 0.01( 0.65%) 0.0007 -0.0116 0.9967 0.0697 0.0402 0.0000 107. (0.00018) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 108. (0.00011) RY*( 4) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5000 0.8660 0.0000 109. (0.00003) RY*( 5) H 8 s( 2.31%)p42.22( 97.69%) 110. (0.00160) RY*( 1) H 9 s( 98.38%)p 0.02( 1.62%) 0.0024 0.9919 0.0013 0.1102 -0.0636 0.0000 111. (0.00017) RY*( 2) H 9 s( 99.35%)p 0.01( 0.65%) 0.0007 -0.0116 0.9967 0.0697 -0.0402 0.0000 112. (0.00018) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 113. (0.00011) RY*( 4) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5000 0.8660 0.0000 114. (0.00003) RY*( 5) H 9 s( 2.31%)p42.22( 97.69%) 115. (0.00160) RY*( 1) H 10 s( 98.38%)p 0.02( 1.62%) 0.0024 0.9919 0.0013 0.0000 -0.1272 0.0000 116. (0.00017) RY*( 2) H 10 s( 99.35%)p 0.01( 0.65%) 0.0007 -0.0116 0.9967 0.0000 -0.0805 0.0000 117. (0.00018) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 118. (0.00011) RY*( 4) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 119. (0.00003) RY*( 5) H 10 s( 2.31%)p42.22( 97.69%) 120. (0.00160) RY*( 1) H 11 s( 98.38%)p 0.02( 1.62%) 0.0024 0.9919 0.0013 -0.1102 -0.0636 0.0000 121. (0.00017) RY*( 2) H 11 s( 99.35%)p 0.01( 0.65%) 0.0007 -0.0116 0.9967 -0.0697 -0.0402 0.0000 122. (0.00018) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 123. (0.00011) RY*( 4) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5000 0.8660 0.0000 124. (0.00003) RY*( 5) H 11 s( 2.31%)p42.22( 97.69%) 125. (0.00160) RY*( 1) H 12 s( 98.38%)p 0.02( 1.62%) 0.0024 0.9919 0.0013 -0.1102 0.0636 0.0000 126. (0.00017) RY*( 2) H 12 s( 99.35%)p 0.01( 0.65%) 0.0007 -0.0116 0.9967 -0.0697 0.0402 0.0000 127. (0.00018) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 128. (0.00011) RY*( 4) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5000 0.8660 0.0000 129. (0.00003) RY*( 5) H 12 s( 2.31%)p42.22( 97.69%) 130. (0.01710) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 36.09%)p 1.77( 63.86%)d 0.00( 0.04%) 0.0001 0.6006 0.0127 0.0003 0.7062 -0.0322 0.0009 -0.3717 -0.0280 -0.0002 0.0000 0.0000 0.0000 -0.0165 0.0000 0.0000 0.0066 -0.0114 ( 50.00%) -0.7071* C 2 s( 36.09%)p 1.77( 63.86%)d 0.00( 0.04%) 0.0001 0.6006 0.0127 0.0003 -0.6750 -0.0082 -0.0006 0.4257 -0.0419 0.0006 0.0000 0.0000 0.0000 -0.0140 0.0000 0.0000 0.0109 -0.0114 131. (0.33249) 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 0.0000 0.0000 0.9997 0.0107 0.0048 0.0000 0.0096 -0.0181 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 0.0000 0.0000 0.9997 0.0107 0.0048 0.0000 -0.0205 -0.0008 0.0000 0.0000 132. (0.01710) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 36.09%)p 1.77( 63.86%)d 0.00( 0.04%) 0.0001 0.6006 0.0127 0.0003 -0.7062 0.0322 -0.0009 -0.3717 -0.0280 -0.0002 0.0000 0.0000 0.0000 0.0165 0.0000 0.0000 0.0066 -0.0114 ( 50.00%) -0.7071* C 6 s( 36.09%)p 1.77( 63.86%)d 0.00( 0.04%) 0.0001 0.6006 0.0127 0.0003 0.6750 0.0082 0.0006 0.4257 -0.0419 0.0006 0.0000 0.0000 0.0000 0.0140 0.0000 0.0000 0.0109 -0.0114 133. (0.01477) BD*( 1) C 1 - H 7 ( 39.88%) 0.6315* C 1 s( 27.79%)p 2.60( 72.16%)d 0.00( 0.05%) 0.0004 -0.5267 0.0226 0.0006 0.0000 0.0000 0.0000 -0.8493 -0.0155 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.0122 ( 60.12%) -0.7754* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0004 -0.0011 0.0000 0.0218 0.0000 134. (0.01710) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 36.09%)p 1.77( 63.86%)d 0.00( 0.04%) 0.0001 0.6006 0.0127 0.0003 0.0312 -0.0404 0.0003 -0.7974 0.0139 -0.0008 0.0000 0.0000 0.0000 0.0025 0.0000 0.0000 -0.0176 -0.0114 ( 50.00%) -0.7071* C 3 s( 36.09%)p 1.77( 63.86%)d 0.00( 0.04%) 0.0001 0.6006 0.0127 0.0003 0.0312 -0.0404 0.0003 0.7974 -0.0139 0.0008 0.0000 0.0000 0.0000 -0.0025 0.0000 0.0000 -0.0176 -0.0114 135. (0.01477) BD*( 1) C 2 - H 8 ( 39.88%) 0.6315* C 2 s( 27.79%)p 2.60( 72.16%)d 0.00( 0.05%) 0.0004 -0.5267 0.0226 0.0006 -0.7355 -0.0135 0.0043 -0.4246 -0.0078 0.0025 0.0000 0.0000 0.0000 -0.0164 0.0000 0.0000 -0.0095 0.0122 ( 60.12%) -0.7754* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0004 -0.0011 0.0189 0.0109 0.0000 136. (0.01710) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 36.09%)p 1.77( 63.86%)d 0.00( 0.04%) 0.0001 0.6006 0.0127 0.0003 -0.6750 -0.0082 -0.0006 -0.4257 0.0419 -0.0006 0.0000 0.0000 0.0000 0.0140 0.0000 0.0000 0.0109 -0.0114 ( 50.00%) -0.7071* C 4 s( 36.09%)p 1.77( 63.86%)d 0.00( 0.04%) 0.0001 0.6006 0.0127 0.0003 0.7062 -0.0322 0.0009 0.3717 0.0280 0.0002 0.0000 0.0000 0.0000 0.0165 0.0000 0.0000 0.0066 -0.0114 137. (0.33249) 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 0.0000 0.0000 0.9997 0.0107 0.0048 0.0000 -0.0205 0.0008 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 0.0000 0.0000 0.9997 0.0107 0.0048 0.0000 0.0096 0.0181 0.0000 0.0000 138. (0.01477) BD*( 1) C 3 - H 9 ( 39.88%) 0.6315* C 3 s( 27.79%)p 2.60( 72.16%)d 0.00( 0.05%) 0.0004 -0.5267 0.0226 0.0006 -0.7355 -0.0135 0.0043 0.4246 0.0078 -0.0025 0.0000 0.0000 0.0000 0.0164 0.0000 0.0000 -0.0095 0.0122 ( 60.12%) -0.7754* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0004 -0.0011 0.0189 -0.0109 0.0000 139. (0.01710) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 36.09%)p 1.77( 63.86%)d 0.00( 0.04%) 0.0001 0.6006 0.0127 0.0003 -0.7062 0.0322 -0.0009 0.3717 0.0280 0.0002 0.0000 0.0000 0.0000 -0.0165 0.0000 0.0000 0.0066 -0.0114 ( 50.00%) -0.7071* C 5 s( 36.09%)p 1.77( 63.86%)d 0.00( 0.04%) 0.0001 0.6006 0.0127 0.0003 0.6750 0.0082 0.0006 -0.4257 0.0419 -0.0006 0.0000 0.0000 0.0000 -0.0140 0.0000 0.0000 0.0109 -0.0114 140. (0.01477) BD*( 1) C 4 - H 10 ( 39.88%) 0.6315* C 4 s( 27.79%)p 2.60( 72.16%)d 0.00( 0.05%) -0.0004 0.5267 -0.0226 -0.0006 0.0000 0.0000 0.0000 -0.8493 -0.0155 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0189 -0.0122 ( 60.12%) -0.7754* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0004 0.0011 0.0000 0.0218 0.0000 141. (0.01710) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 36.09%)p 1.77( 63.86%)d 0.00( 0.04%) -0.0001 -0.6006 -0.0127 -0.0003 0.0312 -0.0404 0.0003 -0.7974 0.0139 -0.0008 0.0000 0.0000 0.0000 -0.0025 0.0000 0.0000 0.0176 0.0114 ( 50.00%) -0.7071* C 6 s( 36.09%)p 1.77( 63.86%)d 0.00( 0.04%) -0.0001 -0.6006 -0.0127 -0.0003 0.0312 -0.0404 0.0003 0.7974 -0.0139 0.0008 0.0000 0.0000 0.0000 0.0025 0.0000 0.0000 0.0176 0.0114 142. (0.33249) 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 0.0000 0.0000 0.9997 0.0107 0.0048 0.0000 0.0109 0.0174 0.0000 0.0000 ( 50.00%) -0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0107 0.0048 0.0000 0.0109 -0.0174 0.0000 0.0000 143. (0.01477) BD*( 1) C 5 - H 11 ( 39.88%) 0.6315* C 5 s( 27.79%)p 2.60( 72.16%)d 0.00( 0.05%) -0.0004 0.5267 -0.0226 -0.0006 -0.7355 -0.0135 0.0043 -0.4246 -0.0078 0.0025 0.0000 0.0000 0.0000 0.0164 0.0000 0.0000 0.0095 -0.0122 ( 60.12%) -0.7754* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0004 0.0011 0.0189 0.0109 0.0000 144. (0.01477) BD*( 1) C 6 - H 12 ( 39.88%) 0.6315* C 6 s( 27.79%)p 2.60( 72.16%)d 0.00( 0.05%) -0.0004 0.5267 -0.0226 -0.0006 -0.7355 -0.0135 0.0043 0.4246 0.0078 -0.0025 0.0000 0.0000 0.0000 -0.0164 0.0000 0.0000 0.0095 -0.0122 ( 60.12%) -0.7754* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0004 0.0011 0.0189 -0.0109 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 ======================================================================================== 2. BD ( 2) C 1 - C 2 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 2) C 3 - C 4 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 2) C 5 - C 6 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 131. BD*( 2) C 1 - C 2 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 137. BD*( 2) C 3 - C 4 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 142. 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 / 48. RY*( 1) C 3 0.91 2.02 0.038 1. BD ( 1) C 1 - C 2 / 49. RY*( 2) C 3 1.29 2.18 0.048 1. BD ( 1) C 1 - C 2 / 87. RY*( 1) C 6 0.91 2.02 0.038 1. BD ( 1) C 1 - C 2 / 88. RY*( 2) C 6 1.29 2.18 0.048 1. BD ( 1) C 1 - C 2 /132. BD*( 1) C 1 - C 6 3.05 1.27 0.056 1. BD ( 1) C 1 - C 2 /133. BD*( 1) C 1 - H 7 1.12 1.14 0.032 1. BD ( 1) C 1 - C 2 /134. BD*( 1) C 2 - C 3 3.05 1.27 0.056 1. BD ( 1) C 1 - C 2 /135. BD*( 1) C 2 - H 8 1.12 1.14 0.032 1. BD ( 1) C 1 - C 2 /138. BD*( 1) C 3 - H 9 2.43 1.14 0.047 1. BD ( 1) C 1 - C 2 /144. BD*( 1) C 6 - H 12 2.43 1.14 0.047 2. BD ( 2) C 1 - C 2 / 50. RY*( 3) C 3 0.85 0.94 0.028 2. BD ( 2) C 1 - C 2 / 51. RY*( 4) C 3 0.64 1.85 0.034 2. BD ( 2) C 1 - C 2 / 89. RY*( 3) C 6 0.85 0.94 0.028 2. BD ( 2) C 1 - C 2 / 90. RY*( 4) C 6 0.64 1.85 0.034 2. BD ( 2) C 1 - C 2 /137. BD*( 2) C 3 - C 4 20.66 0.28 0.068 2. BD ( 2) C 1 - C 2 /142. BD*( 2) C 5 - C 6 20.66 0.28 0.068 3. BD ( 1) C 1 - C 6 / 35. RY*( 1) C 2 0.91 2.02 0.038 3. BD ( 1) C 1 - C 6 / 36. RY*( 2) C 2 1.29 2.18 0.048 3. BD ( 1) C 1 - C 6 / 74. RY*( 1) C 5 0.91 2.02 0.038 3. BD ( 1) C 1 - C 6 / 75. RY*( 2) C 5 1.29 2.18 0.048 3. BD ( 1) C 1 - C 6 /130. BD*( 1) C 1 - C 2 3.05 1.27 0.056 3. BD ( 1) C 1 - C 6 /133. BD*( 1) C 1 - H 7 1.12 1.14 0.032 3. BD ( 1) C 1 - C 6 /135. BD*( 1) C 2 - H 8 2.43 1.14 0.047 3. BD ( 1) C 1 - C 6 /141. BD*( 1) C 5 - C 6 3.05 1.27 0.056 3. BD ( 1) C 1 - C 6 /143. BD*( 1) C 5 - H 11 2.43 1.14 0.047 3. BD ( 1) C 1 - C 6 /144. BD*( 1) C 6 - H 12 1.12 1.14 0.032 4. BD ( 1) C 1 - H 7 / 35. RY*( 1) C 2 1.52 1.84 0.047 4. BD ( 1) C 1 - H 7 / 87. RY*( 1) C 6 1.52 1.84 0.047 4. BD ( 1) C 1 - H 7 /130. BD*( 1) C 1 - C 2 0.62 1.09 0.023 4. BD ( 1) C 1 - H 7 /132. BD*( 1) C 1 - C 6 0.62 1.09 0.023 4. BD ( 1) C 1 - H 7 /134. BD*( 1) C 2 - C 3 3.85 1.09 0.058 4. BD ( 1) C 1 - H 7 /135. BD*( 1) C 2 - H 8 0.65 0.96 0.022 4. BD ( 1) C 1 - H 7 /141. BD*( 1) C 5 - C 6 3.85 1.09 0.058 4. BD ( 1) C 1 - H 7 /144. BD*( 1) C 6 - H 12 0.65 0.96 0.022 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 0.91 2.02 0.038 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 1.29 2.18 0.048 5. BD ( 1) C 2 - C 3 / 61. RY*( 1) C 4 0.91 2.02 0.038 5. BD ( 1) C 2 - C 3 / 62. RY*( 2) C 4 1.29 2.18 0.048 5. BD ( 1) C 2 - C 3 /130. BD*( 1) C 1 - C 2 3.05 1.27 0.056 5. BD ( 1) C 2 - C 3 /133. BD*( 1) C 1 - H 7 2.43 1.14 0.047 5. BD ( 1) C 2 - C 3 /135. BD*( 1) C 2 - H 8 1.12 1.14 0.032 5. BD ( 1) C 2 - C 3 /136. BD*( 1) C 3 - C 4 3.05 1.27 0.056 5. BD ( 1) C 2 - C 3 /138. BD*( 1) C 3 - H 9 1.12 1.14 0.032 5. BD ( 1) C 2 - C 3 /140. BD*( 1) C 4 - H 10 2.43 1.14 0.047 6. BD ( 1) C 2 - H 8 / 22. RY*( 1) C 1 1.52 1.84 0.047 6. BD ( 1) C 2 - H 8 / 48. RY*( 1) C 3 1.52 1.84 0.047 6. BD ( 1) C 2 - H 8 /130. BD*( 1) C 1 - C 2 0.62 1.09 0.023 6. BD ( 1) C 2 - H 8 /132. BD*( 1) C 1 - C 6 3.85 1.09 0.058 6. BD ( 1) C 2 - H 8 /133. BD*( 1) C 1 - H 7 0.65 0.96 0.022 6. BD ( 1) C 2 - H 8 /134. BD*( 1) C 2 - C 3 0.62 1.09 0.023 6. BD ( 1) C 2 - H 8 /136. BD*( 1) C 3 - C 4 3.85 1.09 0.058 6. BD ( 1) C 2 - H 8 /138. BD*( 1) C 3 - H 9 0.65 0.96 0.022 7. BD ( 1) C 3 - C 4 / 35. RY*( 1) C 2 0.91 2.02 0.038 7. BD ( 1) C 3 - C 4 / 36. RY*( 2) C 2 1.29 2.18 0.048 7. BD ( 1) C 3 - C 4 / 74. RY*( 1) C 5 0.91 2.02 0.038 7. BD ( 1) C 3 - C 4 / 75. RY*( 2) C 5 1.29 2.18 0.048 7. BD ( 1) C 3 - C 4 /134. BD*( 1) C 2 - C 3 3.05 1.27 0.056 7. BD ( 1) C 3 - C 4 /135. BD*( 1) C 2 - H 8 2.43 1.14 0.047 7. BD ( 1) C 3 - C 4 /138. BD*( 1) C 3 - H 9 1.12 1.14 0.032 7. BD ( 1) C 3 - C 4 /139. BD*( 1) C 4 - C 5 3.05 1.27 0.056 7. BD ( 1) C 3 - C 4 /140. BD*( 1) C 4 - H 10 1.12 1.14 0.032 7. BD ( 1) C 3 - C 4 /143. BD*( 1) C 5 - H 11 2.43 1.14 0.047 8. BD ( 2) C 3 - C 4 / 37. RY*( 3) C 2 0.85 0.94 0.028 8. BD ( 2) C 3 - C 4 / 38. RY*( 4) C 2 0.64 1.85 0.034 8. BD ( 2) C 3 - C 4 / 76. RY*( 3) C 5 0.85 0.94 0.028 8. BD ( 2) C 3 - C 4 / 77. RY*( 4) C 5 0.64 1.85 0.034 8. BD ( 2) C 3 - C 4 /131. BD*( 2) C 1 - C 2 20.66 0.28 0.068 8. BD ( 2) C 3 - C 4 /142. BD*( 2) C 5 - C 6 20.66 0.28 0.068 9. BD ( 1) C 3 - H 9 / 35. RY*( 1) C 2 1.52 1.84 0.047 9. BD ( 1) C 3 - H 9 / 61. RY*( 1) C 4 1.52 1.84 0.047 9. BD ( 1) C 3 - H 9 /130. BD*( 1) C 1 - C 2 3.85 1.09 0.058 9. BD ( 1) C 3 - H 9 /134. BD*( 1) C 2 - C 3 0.62 1.09 0.023 9. BD ( 1) C 3 - H 9 /135. BD*( 1) C 2 - H 8 0.65 0.96 0.022 9. BD ( 1) C 3 - H 9 /136. BD*( 1) C 3 - C 4 0.62 1.09 0.023 9. BD ( 1) C 3 - H 9 /139. BD*( 1) C 4 - C 5 3.85 1.09 0.058 9. BD ( 1) C 3 - H 9 /140. BD*( 1) C 4 - H 10 0.65 0.96 0.022 10. BD ( 1) C 4 - C 5 / 48. RY*( 1) C 3 0.91 2.02 0.038 10. BD ( 1) C 4 - C 5 / 49. RY*( 2) C 3 1.29 2.18 0.048 10. BD ( 1) C 4 - C 5 / 87. RY*( 1) C 6 0.91 2.02 0.038 10. BD ( 1) C 4 - C 5 / 88. RY*( 2) C 6 1.29 2.18 0.048 10. BD ( 1) C 4 - C 5 /136. BD*( 1) C 3 - C 4 3.05 1.27 0.056 10. BD ( 1) C 4 - C 5 /138. BD*( 1) C 3 - H 9 2.43 1.14 0.047 10. BD ( 1) C 4 - C 5 /140. BD*( 1) C 4 - H 10 1.12 1.14 0.032 10. BD ( 1) C 4 - C 5 /141. BD*( 1) C 5 - C 6 3.05 1.27 0.056 10. BD ( 1) C 4 - C 5 /143. BD*( 1) C 5 - H 11 1.12 1.14 0.032 10. BD ( 1) C 4 - C 5 /144. BD*( 1) C 6 - H 12 2.43 1.14 0.047 11. BD ( 1) C 4 - H 10 / 48. RY*( 1) C 3 1.52 1.84 0.047 11. BD ( 1) C 4 - H 10 / 74. RY*( 1) C 5 1.52 1.84 0.047 11. BD ( 1) C 4 - H 10 /134. BD*( 1) C 2 - C 3 3.85 1.09 0.058 11. BD ( 1) C 4 - H 10 /136. BD*( 1) C 3 - C 4 0.62 1.09 0.023 11. BD ( 1) C 4 - H 10 /138. BD*( 1) C 3 - H 9 0.65 0.96 0.022 11. BD ( 1) C 4 - H 10 /139. BD*( 1) C 4 - C 5 0.62 1.09 0.023 11. BD ( 1) C 4 - H 10 /141. BD*( 1) C 5 - C 6 3.85 1.09 0.058 11. BD ( 1) C 4 - H 10 /143. BD*( 1) C 5 - H 11 0.65 0.96 0.022 12. BD ( 1) C 5 - C 6 / 22. RY*( 1) C 1 0.91 2.02 0.038 12. BD ( 1) C 5 - C 6 / 23. RY*( 2) C 1 1.29 2.18 0.048 12. BD ( 1) C 5 - C 6 / 61. RY*( 1) C 4 0.91 2.02 0.038 12. BD ( 1) C 5 - C 6 / 62. RY*( 2) C 4 1.29 2.18 0.048 12. BD ( 1) C 5 - C 6 /132. BD*( 1) C 1 - C 6 3.05 1.27 0.056 12. BD ( 1) C 5 - C 6 /133. BD*( 1) C 1 - H 7 2.43 1.14 0.047 12. BD ( 1) C 5 - C 6 /139. BD*( 1) C 4 - C 5 3.05 1.27 0.056 12. BD ( 1) C 5 - C 6 /140. BD*( 1) C 4 - H 10 2.43 1.14 0.047 12. BD ( 1) C 5 - C 6 /143. BD*( 1) C 5 - H 11 1.12 1.14 0.032 12. BD ( 1) C 5 - C 6 /144. BD*( 1) C 6 - H 12 1.12 1.14 0.032 13. BD ( 2) C 5 - C 6 / 24. RY*( 3) C 1 0.85 0.94 0.028 13. BD ( 2) C 5 - C 6 / 25. RY*( 4) C 1 0.64 1.85 0.034 13. BD ( 2) C 5 - C 6 / 63. RY*( 3) C 4 0.85 0.94 0.028 13. BD ( 2) C 5 - C 6 / 64. RY*( 4) C 4 0.64 1.85 0.034 13. BD ( 2) C 5 - C 6 /131. BD*( 2) C 1 - C 2 20.66 0.28 0.068 13. BD ( 2) C 5 - C 6 /137. BD*( 2) C 3 - C 4 20.66 0.28 0.068 14. BD ( 1) C 5 - H 11 / 61. RY*( 1) C 4 1.52 1.84 0.047 14. BD ( 1) C 5 - H 11 / 87. RY*( 1) C 6 1.52 1.84 0.047 14. BD ( 1) C 5 - H 11 /132. BD*( 1) C 1 - C 6 3.85 1.09 0.058 14. BD ( 1) C 5 - H 11 /136. BD*( 1) C 3 - C 4 3.85 1.09 0.058 14. BD ( 1) C 5 - H 11 /139. BD*( 1) C 4 - C 5 0.62 1.09 0.023 14. BD ( 1) C 5 - H 11 /140. BD*( 1) C 4 - H 10 0.65 0.96 0.022 14. BD ( 1) C 5 - H 11 /141. BD*( 1) C 5 - C 6 0.62 1.09 0.023 14. BD ( 1) C 5 - H 11 /144. BD*( 1) C 6 - H 12 0.65 0.96 0.022 15. BD ( 1) C 6 - H 12 / 22. RY*( 1) C 1 1.52 1.84 0.047 15. BD ( 1) C 6 - H 12 / 74. RY*( 1) C 5 1.52 1.84 0.047 15. BD ( 1) C 6 - H 12 /130. BD*( 1) C 1 - C 2 3.85 1.09 0.058 15. BD ( 1) C 6 - H 12 /132. BD*( 1) C 1 - C 6 0.62 1.09 0.023 15. BD ( 1) C 6 - H 12 /133. BD*( 1) C 1 - H 7 0.65 0.96 0.022 15. BD ( 1) C 6 - H 12 /139. BD*( 1) C 4 - C 5 3.85 1.09 0.058 15. BD ( 1) C 6 - H 12 /141. BD*( 1) C 5 - C 6 0.62 1.09 0.023 15. BD ( 1) C 6 - H 12 /143. BD*( 1) C 5 - H 11 0.65 0.96 0.022 16. CR ( 1) C 1 / 36. RY*( 2) C 2 1.43 11.52 0.114 16. CR ( 1) C 1 / 88. RY*( 2) C 6 1.43 11.52 0.114 16. CR ( 1) C 1 /101. RY*( 2) H 7 0.62 12.30 0.078 16. CR ( 1) C 1 /134. BD*( 1) C 2 - C 3 0.88 10.62 0.086 16. CR ( 1) C 1 /141. BD*( 1) C 5 - C 6 0.88 10.62 0.086 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.43 11.52 0.114 17. CR ( 1) C 2 / 49. RY*( 2) C 3 1.43 11.52 0.114 17. CR ( 1) C 2 /106. RY*( 2) H 8 0.62 12.30 0.078 17. CR ( 1) C 2 /132. BD*( 1) C 1 - C 6 0.88 10.62 0.086 17. CR ( 1) C 2 /136. BD*( 1) C 3 - C 4 0.88 10.62 0.086 18. CR ( 1) C 3 / 36. RY*( 2) C 2 1.43 11.52 0.114 18. CR ( 1) C 3 / 62. RY*( 2) C 4 1.43 11.52 0.114 18. CR ( 1) C 3 /111. RY*( 2) H 9 0.62 12.30 0.078 18. CR ( 1) C 3 /130. BD*( 1) C 1 - C 2 0.88 10.62 0.086 18. CR ( 1) C 3 /139. BD*( 1) C 4 - C 5 0.88 10.62 0.086 19. CR ( 1) C 4 / 49. RY*( 2) C 3 1.43 11.52 0.114 19. CR ( 1) C 4 / 75. RY*( 2) C 5 1.43 11.52 0.114 19. CR ( 1) C 4 /116. RY*( 2) H 10 0.62 12.30 0.078 19. CR ( 1) C 4 /134. BD*( 1) C 2 - C 3 0.88 10.62 0.086 19. CR ( 1) C 4 /141. BD*( 1) C 5 - C 6 0.88 10.62 0.086 20. CR ( 1) C 5 / 62. RY*( 2) C 4 1.43 11.52 0.114 20. CR ( 1) C 5 / 88. RY*( 2) C 6 1.43 11.52 0.114 20. CR ( 1) C 5 /121. RY*( 2) H 11 0.62 12.30 0.078 20. CR ( 1) C 5 /132. BD*( 1) C 1 - C 6 0.88 10.62 0.086 20. CR ( 1) C 5 /136. BD*( 1) C 3 - C 4 0.88 10.62 0.086 21. CR ( 1) C 6 / 23. RY*( 2) C 1 1.43 11.52 0.114 21. CR ( 1) C 6 / 75. RY*( 2) C 5 1.43 11.52 0.114 21. CR ( 1) C 6 /126. RY*( 2) H 12 0.62 12.30 0.078 21. CR ( 1) C 6 /130. BD*( 1) C 1 - C 2 0.88 10.62 0.086 21. CR ( 1) C 6 /139. BD*( 1) C 4 - C 5 0.88 10.62 0.086 131. BD*( 2) C 1 - C 2 / 24. RY*( 3) C 1 2.76 0.65 0.093 131. BD*( 2) C 1 - C 2 / 37. RY*( 3) C 2 2.76 0.65 0.093 137. BD*( 2) C 3 - C 4 / 50. RY*( 3) C 3 2.76 0.65 0.093 137. BD*( 2) C 3 - C 4 / 63. RY*( 3) C 4 2.76 0.65 0.093 142. BD*( 2) C 5 - C 6 / 76. RY*( 3) C 5 2.76 0.65 0.093 142. BD*( 2) C 5 - C 6 / 89. RY*( 3) C 6 2.76 0.65 0.093 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H6) 1. BD ( 1) C 1 - C 2 1.97919 -0.69114 132(g),134(g),138(v),144(v) 49(v),88(v),133(g),135(g) 48(v),87(v) 2. BD ( 2) C 1 - C 2 1.66448 -0.24693 137(v),142(v),50(v),89(v) 51(v),90(v) 3. BD ( 1) C 1 - C 6 1.97919 -0.69114 130(g),141(g),135(v),143(v) 36(v),75(v),133(g),144(g) 35(v),74(v) 4. BD ( 1) C 1 - H 7 1.97964 -0.51084 134(v),141(v),35(v),87(v) 135(v),144(v),130(g),132(g) 5. BD ( 1) C 2 - C 3 1.97919 -0.69114 130(g),136(g),133(v),140(v) 23(v),62(v),135(g),138(g) 22(v),61(v) 6. BD ( 1) C 2 - H 8 1.97964 -0.51084 132(v),136(v),22(v),48(v) 133(v),138(v),130(g),134(g) 7. BD ( 1) C 3 - C 4 1.97919 -0.69114 134(g),139(g),135(v),143(v) 36(v),75(v),138(g),140(g) 35(v),74(v) 8. BD ( 2) C 3 - C 4 1.66448 -0.24693 131(v),142(v),37(v),76(v) 38(v),77(v) 9. BD ( 1) C 3 - H 9 1.97964 -0.51084 130(v),139(v),35(v),61(v) 135(v),140(v),134(g),136(g) 10. BD ( 1) C 4 - C 5 1.97919 -0.69114 136(g),141(g),138(v),144(v) 49(v),88(v),140(g),143(g) 48(v),87(v) 11. BD ( 1) C 4 - H 10 1.97964 -0.51084 134(v),141(v),48(v),74(v) 138(v),143(v),136(g),139(g) 12. BD ( 1) C 5 - C 6 1.97919 -0.69114 132(g),139(g),133(v),140(v) 23(v),62(v),143(g),144(g) 22(v),61(v) 13. BD ( 2) C 5 - C 6 1.66448 -0.24693 131(v),137(v),24(v),63(v) 25(v),64(v) 14. BD ( 1) C 5 - H 11 1.97964 -0.51084 132(v),136(v),61(v),87(v) 140(v),144(v),139(g),141(g) 15. BD ( 1) C 6 - H 12 1.97964 -0.51084 130(v),139(v),22(v),74(v) 133(v),143(v),132(g),141(g) 16. CR ( 1) C 1 1.99911 -10.03251 36(v),88(v),134(v),141(v) 101(v) 17. CR ( 1) C 2 1.99911 -10.03251 23(v),49(v),132(v),136(v) 106(v) 18. CR ( 1) C 3 1.99911 -10.03251 36(v),62(v),130(v),139(v) 111(v) 19. CR ( 1) C 4 1.99911 -10.03251 49(v),75(v),134(v),141(v) 116(v) 20. CR ( 1) C 5 1.99911 -10.03251 62(v),88(v),132(v),136(v) 121(v) 21. CR ( 1) C 6 1.99911 -10.03251 23(v),75(v),130(v),139(v) 126(v) 22. RY*( 1) C 1 0.00586 1.32898 23. RY*( 2) C 1 0.00178 1.48755 24. RY*( 3) C 1 0.00074 0.68885 25. RY*( 4) C 1 0.00059 1.60639 26. RY*( 5) C 1 0.00035 0.98516 27. RY*( 6) C 1 0.00013 2.52640 28. RY*( 7) C 1 0.00008 5.27560 29. RY*( 8) C 1 0.00004 2.48350 30. RY*( 9) C 1 0.00002 4.47560 31. RY*( 10) C 1 0.00000 2.66842 32. RY*( 11) C 1 0.00000 1.52437 33. RY*( 12) C 1 0.00000 18.28306 34. RY*( 13) C 1 0.00000 2.35682 35. RY*( 1) C 2 0.00586 1.32898 36. RY*( 2) C 2 0.00178 1.48755 37. RY*( 3) C 2 0.00074 0.68885 38. RY*( 4) C 2 0.00059 1.60639 39. RY*( 5) C 2 0.00035 0.98516 40. RY*( 6) C 2 0.00013 2.52640 41. RY*( 7) C 2 0.00008 5.27560 42. RY*( 8) C 2 0.00004 2.48350 43. RY*( 9) C 2 0.00002 4.47560 44. RY*( 10) C 2 0.00000 1.52475 45. RY*( 11) C 2 0.00000 13.06959 46. RY*( 12) C 2 0.00000 2.66804 47. RY*( 13) C 2 0.00000 7.57029 48. RY*( 1) C 3 0.00586 1.32898 49. RY*( 2) C 3 0.00178 1.48755 50. RY*( 3) C 3 0.00074 0.68885 51. RY*( 4) C 3 0.00059 1.60639 52. RY*( 5) C 3 0.00035 0.98516 53. RY*( 6) C 3 0.00013 2.52640 54. RY*( 7) C 3 0.00008 5.27560 55. RY*( 8) C 3 0.00004 2.48350 56. RY*( 9) C 3 0.00002 4.47560 57. RY*( 10) C 3 0.00000 1.52475 58. RY*( 11) C 3 0.00000 13.06959 59. RY*( 12) C 3 0.00000 2.66804 60. RY*( 13) C 3 0.00000 7.57029 61. RY*( 1) C 4 0.00586 1.32898 62. RY*( 2) C 4 0.00178 1.48755 63. RY*( 3) C 4 0.00074 0.68885 64. RY*( 4) C 4 0.00059 1.60639 65. RY*( 5) C 4 0.00035 0.98516 66. RY*( 6) C 4 0.00013 2.52640 67. RY*( 7) C 4 0.00008 5.27560 68. RY*( 8) C 4 0.00004 2.48350 69. RY*( 9) C 4 0.00002 4.47560 70. RY*( 10) C 4 0.00000 2.66842 71. RY*( 11) C 4 0.00000 1.52437 72. RY*( 12) C 4 0.00000 18.28306 73. RY*( 13) C 4 0.00000 2.35682 74. RY*( 1) C 5 0.00586 1.32898 75. RY*( 2) C 5 0.00178 1.48755 76. RY*( 3) C 5 0.00074 0.68885 77. RY*( 4) C 5 0.00059 1.60639 78. RY*( 5) C 5 0.00035 0.98516 79. RY*( 6) C 5 0.00013 2.52640 80. RY*( 7) C 5 0.00008 5.27560 81. RY*( 8) C 5 0.00004 2.48350 82. RY*( 9) C 5 0.00002 4.47560 83. RY*( 10) C 5 0.00000 1.52253 84. RY*( 11) C 5 0.00000 2.67027 85. RY*( 12) C 5 0.00000 13.65706 86. RY*( 13) C 5 0.00000 6.98282 87. RY*( 1) C 6 0.00586 1.32898 88. RY*( 2) C 6 0.00178 1.48755 89. RY*( 3) C 6 0.00074 0.68885 90. RY*( 4) C 6 0.00059 1.60639 91. RY*( 5) C 6 0.00035 0.98516 92. RY*( 6) C 6 0.00013 2.52640 93. RY*( 7) C 6 0.00008 5.27560 94. RY*( 8) C 6 0.00004 2.48350 95. RY*( 9) C 6 0.00002 4.47560 96. RY*( 10) C 6 0.00000 1.52253 97. RY*( 11) C 6 0.00000 2.67027 98. RY*( 12) C 6 0.00000 13.65706 99. RY*( 13) C 6 0.00000 6.98282 100. RY*( 1) H 7 0.00160 0.46552 101. RY*( 2) H 7 0.00017 2.27014 102. RY*( 3) H 7 0.00018 1.59559 103. RY*( 4) H 7 0.00011 1.97822 104. RY*( 5) H 7 0.00003 2.63085 105. RY*( 1) H 8 0.00160 0.46552 106. RY*( 2) H 8 0.00017 2.27014 107. RY*( 3) H 8 0.00018 1.59559 108. RY*( 4) H 8 0.00011 1.97822 109. RY*( 5) H 8 0.00003 2.63085 110. RY*( 1) H 9 0.00160 0.46552 111. RY*( 2) H 9 0.00017 2.27014 112. RY*( 3) H 9 0.00018 1.59559 113. RY*( 4) H 9 0.00011 1.97822 114. RY*( 5) H 9 0.00003 2.63085 115. RY*( 1) H 10 0.00160 0.46552 116. RY*( 2) H 10 0.00017 2.27014 117. RY*( 3) H 10 0.00018 1.59559 118. RY*( 4) H 10 0.00011 1.97822 119. RY*( 5) H 10 0.00003 2.63085 120. RY*( 1) H 11 0.00160 0.46552 121. RY*( 2) H 11 0.00017 2.27014 122. RY*( 3) H 11 0.00018 1.59559 123. RY*( 4) H 11 0.00011 1.97822 124. RY*( 5) H 11 0.00003 2.63085 125. RY*( 1) H 12 0.00160 0.46552 126. RY*( 2) H 12 0.00017 2.27014 127. RY*( 3) H 12 0.00018 1.59559 128. RY*( 4) H 12 0.00011 1.97822 129. RY*( 5) H 12 0.00003 2.63085 130. BD*( 1) C 1 - C 2 0.01710 0.58356 131. BD*( 2) C 1 - C 2 0.33249 0.03587 137(v),142(v),24(g),37(g) 132. BD*( 1) C 1 - C 6 0.01710 0.58356 133. BD*( 1) C 1 - H 7 0.01477 0.45149 134. BD*( 1) C 2 - C 3 0.01710 0.58356 135. BD*( 1) C 2 - H 8 0.01477 0.45149 136. BD*( 1) C 3 - C 4 0.01710 0.58356 137. BD*( 2) C 3 - C 4 0.33249 0.03587 131(v),142(v),50(g),63(g) 138. BD*( 1) C 3 - H 9 0.01477 0.45149 139. BD*( 1) C 4 - C 5 0.01710 0.58356 140. BD*( 1) C 4 - H 10 0.01477 0.45149 141. BD*( 1) C 5 - C 6 0.01710 0.58356 142. BD*( 2) C 5 - C 6 0.33249 0.03587 131(v),137(v),76(g),89(g) 143. BD*( 1) C 5 - H 11 0.01477 0.45149 144. BD*( 1) C 6 - H 12 0.01477 0.45149 ------------------------------- Total Lewis 40.74112 ( 97.0027%) Valence non-Lewis 1.18868 ( 2.8302%) Rydberg non-Lewis 0.07021 ( 0.1672%) ------------------------------- 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. DSYEVD returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 25484834 trying DSYEV. Full mass-weighted force constant matrix: Low frequencies --- -0.0096 -0.0047 -0.0047 10.0410 10.0410 14.0914 Low frequencies --- 412.4836 412.4836 623.3059 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 -- 412.4836 412.4836 623.3059 Red. masses -- 2.8697 2.8697 6.0890 Frc consts -- 0.2877 0.2877 1.3938 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 0.18 0.00 0.00 -0.15 0.15 -0.07 0.00 2 6 0.00 0.00 0.04 0.00 0.00 0.23 0.27 0.21 0.00 3 6 0.00 0.00 -0.22 0.00 0.00 -0.08 -0.18 0.22 0.00 4 6 0.00 0.00 0.18 0.00 0.00 -0.15 -0.15 0.07 0.00 5 6 0.00 0.00 0.04 0.00 0.00 0.23 -0.27 -0.21 0.00 6 6 0.00 0.00 -0.22 0.00 0.00 -0.08 0.18 -0.22 0.00 7 1 0.00 0.00 0.40 0.00 0.00 -0.34 -0.22 -0.07 0.00 8 1 0.00 0.00 0.09 0.00 0.00 0.52 0.33 0.11 0.00 9 1 0.00 0.00 -0.49 0.00 0.00 -0.18 -0.31 0.01 0.00 10 1 0.00 0.00 0.40 0.00 0.00 -0.34 0.22 0.07 0.00 11 1 0.00 0.00 0.09 0.00 0.00 0.52 -0.33 -0.11 0.00 12 1 0.00 0.00 -0.49 0.00 0.00 -0.18 0.31 -0.01 0.00 4 5 6 E2G A2U B2G Frequencies -- 623.3059 687.1341 722.9800 Red. masses -- 6.0890 1.0848 3.5684 Frc consts -- 1.3938 0.3018 1.0989 IR Inten -- 0.0000 110.7418 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.35 0.00 0.00 0.00 0.03 0.00 0.00 0.20 2 6 -0.17 0.07 0.00 0.00 0.00 0.03 0.00 0.00 -0.20 3 6 -0.27 0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.20 4 6 -0.03 -0.35 0.00 0.00 0.00 0.03 0.00 0.00 -0.20 5 6 0.17 -0.07 0.00 0.00 0.00 0.03 0.00 0.00 0.20 6 6 0.27 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 -0.20 7 1 -0.04 0.35 0.00 0.00 0.00 -0.41 0.00 0.00 0.36 8 1 0.01 -0.24 0.00 0.00 0.00 -0.41 0.00 0.00 -0.36 9 1 -0.12 0.26 0.00 0.00 0.00 -0.41 0.00 0.00 0.36 10 1 0.04 -0.35 0.00 0.00 0.00 -0.41 0.00 0.00 -0.36 11 1 -0.01 0.24 0.00 0.00 0.00 -0.41 0.00 0.00 0.36 12 1 0.12 -0.26 0.00 0.00 0.00 -0.41 0.00 0.00 -0.36 7 8 9 E1G E1G E2U Frequencies -- 861.1923 861.1923 980.3667 Red. masses -- 1.2476 1.2476 1.3753 Frc consts -- 0.5451 0.5451 0.7788 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 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.03 2 6 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.07 3 6 0.00 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.10 4 6 0.00 0.00 0.02 0.00 0.00 0.08 0.00 0.00 -0.03 5 6 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 -0.07 6 6 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 0.10 7 1 0.00 0.00 0.11 0.00 0.00 0.56 0.00 0.00 0.15 8 1 0.00 0.00 -0.43 0.00 0.00 0.38 0.00 0.00 0.40 9 1 0.00 0.00 -0.54 0.00 0.00 -0.18 0.00 0.00 -0.55 10 1 0.00 0.00 -0.11 0.00 0.00 -0.56 0.00 0.00 0.15 11 1 0.00 0.00 0.43 0.00 0.00 -0.38 0.00 0.00 0.40 12 1 0.00 0.00 0.54 0.00 0.00 0.18 0.00 0.00 -0.55 10 11 12 E2U A1G B2G Frequencies -- 980.3667 1013.0127 1015.4615 Red. masses -- 1.3753 6.0239 1.2573 Frc consts -- 0.7788 3.6421 0.7639 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 0.28 0.00 0.00 0.00 -0.06 2 6 0.00 0.00 0.07 0.24 0.14 0.00 0.00 0.00 0.06 3 6 0.00 0.00 0.03 0.24 -0.14 0.00 0.00 0.00 -0.06 4 6 0.00 0.00 -0.10 0.00 -0.28 0.00 0.00 0.00 0.06 5 6 0.00 0.00 0.07 -0.24 -0.14 0.00 0.00 0.00 -0.06 6 6 0.00 0.00 0.03 -0.24 0.14 0.00 0.00 0.00 0.06 7 1 0.00 0.00 0.55 0.00 0.30 0.00 0.00 0.00 0.40 8 1 0.00 0.00 -0.40 0.26 0.15 0.00 0.00 0.00 -0.40 9 1 0.00 0.00 -0.14 0.26 -0.15 0.00 0.00 0.00 0.40 10 1 0.00 0.00 0.55 0.00 -0.30 0.00 0.00 0.00 -0.40 11 1 0.00 0.00 -0.40 -0.26 -0.15 0.00 0.00 0.00 0.40 12 1 0.00 0.00 -0.14 -0.26 0.15 0.00 0.00 0.00 -0.40 13 14 15 B1U E1U E1U Frequencies -- 1023.4434 1060.3396 1060.3396 Red. masses -- 6.5409 1.7007 1.7007 Frc consts -- 4.0366 1.1266 1.1266 IR Inten -- 0.0000 5.1896 5.1889 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.29 0.00 0.03 0.11 0.00 0.08 -0.05 0.00 2 6 -0.25 -0.14 0.00 0.05 -0.07 0.00 -0.10 -0.07 0.00 3 6 0.25 -0.14 0.00 -0.11 0.01 0.00 -0.03 0.09 0.00 4 6 0.00 0.29 0.00 0.03 0.11 0.00 0.08 -0.05 0.00 5 6 -0.25 -0.14 0.00 0.05 -0.07 0.00 -0.10 -0.07 0.00 6 6 0.25 -0.14 0.00 -0.11 0.01 0.00 -0.03 0.09 0.00 7 1 0.00 0.29 0.00 0.23 0.12 0.00 0.50 -0.05 0.00 8 1 -0.25 -0.14 0.00 0.28 -0.46 0.00 -0.08 -0.11 0.00 9 1 0.25 -0.14 0.00 -0.25 -0.22 0.00 0.16 0.42 0.00 10 1 0.00 0.29 0.00 0.23 0.12 0.00 0.50 -0.05 0.00 11 1 -0.25 -0.14 0.00 0.28 -0.46 0.00 -0.08 -0.11 0.00 12 1 0.25 -0.14 0.00 -0.25 -0.22 0.00 0.16 0.42 0.00 16 17 18 B2U E2G E2G Frequencies -- 1174.6557 1197.5691 1197.5691 Red. masses -- 1.1020 1.1361 1.1361 Frc consts -- 0.8959 0.9600 0.9600 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 2 6 -0.02 0.03 0.00 0.01 -0.01 0.00 -0.03 0.05 0.00 3 6 -0.02 -0.03 0.00 0.03 0.05 0.00 -0.01 -0.02 0.00 4 6 0.04 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 5 6 -0.02 0.03 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 6 6 -0.02 -0.03 0.00 -0.03 -0.05 0.00 0.01 0.02 0.00 7 1 0.41 0.00 0.00 0.45 0.00 0.00 0.35 0.00 0.00 8 1 -0.20 0.35 0.00 0.04 -0.07 0.00 -0.28 0.49 0.00 9 1 -0.20 -0.35 0.00 0.27 0.46 0.00 -0.11 -0.18 0.00 10 1 0.41 0.00 0.00 -0.45 0.00 0.00 -0.35 0.00 0.00 11 1 -0.20 0.35 0.00 -0.04 0.07 0.00 0.28 -0.49 0.00 12 1 -0.20 -0.35 0.00 -0.27 -0.46 0.00 0.11 0.18 0.00 19 20 21 B2U A2G E1U Frequencies -- 1334.6342 1381.9262 1513.0041 Red. masses -- 5.9467 1.2476 2.0156 Frc consts -- 6.2409 1.4037 2.7185 IR Inten -- 0.0000 0.0000 8.8654 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.00 0.00 -0.06 0.00 0.00 0.12 -0.05 0.00 2 6 -0.14 0.24 0.00 -0.03 0.05 0.00 -0.09 -0.03 0.00 3 6 -0.14 -0.24 0.00 0.03 0.05 0.00 0.03 0.14 0.00 4 6 0.27 0.00 0.00 0.06 0.00 0.00 0.12 -0.05 0.00 5 6 -0.14 0.24 0.00 0.03 -0.05 0.00 -0.09 -0.03 0.00 6 6 -0.14 -0.24 0.00 -0.03 -0.05 0.00 0.03 0.14 0.00 7 1 -0.30 0.00 0.00 0.40 0.00 0.00 -0.44 -0.07 0.00 8 1 0.15 -0.26 0.00 0.20 -0.35 0.00 -0.07 -0.10 0.00 9 1 0.15 0.26 0.00 -0.20 -0.35 0.00 -0.29 -0.40 0.00 10 1 -0.30 0.00 0.00 -0.40 0.00 0.00 -0.44 -0.07 0.00 11 1 0.15 -0.26 0.00 -0.20 0.35 0.00 -0.07 -0.10 0.00 12 1 0.15 0.26 0.00 0.20 0.35 0.00 -0.29 -0.40 0.00 22 23 24 E1U E2G E2G Frequencies -- 1513.0041 1637.1672 1637.1672 Red. masses -- 2.0156 5.3409 5.3409 Frc consts -- 2.7185 8.4343 8.4343 IR Inten -- 8.8661 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.08 0.00 0.23 0.11 0.00 0.24 -0.10 0.00 2 6 -0.07 0.13 0.00 -0.08 -0.16 0.00 -0.20 0.25 0.00 3 6 0.10 0.01 0.00 0.19 0.26 0.00 0.09 -0.14 0.00 4 6 -0.09 -0.08 0.00 -0.23 -0.11 0.00 -0.24 0.10 0.00 5 6 -0.07 0.13 0.00 0.08 0.16 0.00 0.20 -0.25 0.00 6 6 0.10 0.01 0.00 -0.19 -0.26 0.00 -0.09 0.14 0.00 7 1 0.31 -0.09 0.00 -0.28 0.12 0.00 -0.31 -0.11 0.00 8 1 0.28 -0.46 0.00 -0.20 0.03 0.00 0.16 -0.37 0.00 9 1 -0.02 -0.25 0.00 -0.17 -0.37 0.00 0.19 0.00 0.00 10 1 0.31 -0.09 0.00 0.28 -0.12 0.00 0.31 0.11 0.00 11 1 0.28 -0.46 0.00 0.20 -0.03 0.00 -0.16 0.37 0.00 12 1 -0.02 -0.25 0.00 0.17 0.37 0.00 -0.19 0.00 0.00 25 26 27 B1U E2G E2G Frequencies -- 3155.5713 3165.1992 3165.1992 Red. masses -- 1.0838 1.0875 1.0875 Frc consts -- 6.3585 6.4195 6.4195 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 0.01 0.00 0.00 -0.05 0.00 2 6 0.03 0.02 0.00 -0.04 -0.02 0.00 0.01 0.01 0.00 3 6 -0.03 0.02 0.00 0.03 -0.02 0.00 0.03 -0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 5 6 0.03 0.02 0.00 0.04 0.02 0.00 -0.01 -0.01 0.00 6 6 -0.03 0.02 0.00 -0.03 0.02 0.00 -0.03 0.02 0.00 7 1 0.00 0.41 0.00 0.00 -0.08 0.00 0.00 0.57 0.00 8 1 -0.35 -0.20 0.00 0.46 0.27 0.00 -0.18 -0.11 0.00 9 1 0.35 -0.20 0.00 -0.39 0.22 0.00 -0.31 0.18 0.00 10 1 0.00 0.41 0.00 0.00 0.08 0.00 0.00 -0.57 0.00 11 1 -0.35 -0.20 0.00 -0.46 -0.27 0.00 0.18 0.11 0.00 12 1 0.35 -0.20 0.00 0.39 -0.22 0.00 0.31 -0.18 0.00 28 29 30 E1U E1U A1G Frequencies -- 3180.9870 3180.9870 3191.5956 Red. masses -- 1.0950 1.0950 1.0994 Frc consts -- 6.5281 6.5281 6.5983 IR Inten -- 44.1610 44.1564 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 2 6 0.04 0.02 0.00 0.02 0.01 0.00 -0.03 -0.02 0.00 3 6 0.03 -0.02 0.00 -0.03 0.01 0.00 -0.03 0.02 0.00 4 6 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.04 0.00 5 6 0.04 0.02 0.00 0.02 0.01 0.00 0.03 0.02 0.00 6 6 0.03 -0.02 0.00 -0.03 0.01 0.00 0.03 -0.02 0.00 7 1 0.00 -0.08 0.00 0.00 -0.57 0.00 0.00 0.41 0.00 8 1 -0.46 -0.27 0.00 -0.19 -0.11 0.00 0.35 0.20 0.00 9 1 -0.39 0.23 0.00 0.31 -0.17 0.00 0.35 -0.20 0.00 10 1 0.00 -0.08 0.00 0.00 -0.57 0.00 0.00 -0.41 0.00 11 1 -0.46 -0.27 0.00 -0.19 -0.11 0.00 -0.35 -0.20 0.00 12 1 -0.39 0.23 0.00 0.31 -0.17 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 -- 316.12239 316.12239 632.24478 X 0.82807 0.56063 0.00000 Y -0.56063 0.82807 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.27399 0.27399 0.13699 Rotational constants (GHZ): 5.70900 5.70900 2.85450 Zero-point vibrational energy 262961.0 (Joules/Mol) 62.84918 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 593.47 593.47 896.80 896.80 988.63 (Kelvin) 1040.21 1239.06 1239.06 1410.53 1410.53 1457.50 1461.02 1472.50 1525.59 1525.59 1690.07 1723.03 1723.03 1920.24 1988.28 2176.87 2176.87 2355.52 2355.52 4540.16 4554.01 4554.01 4576.73 4576.73 4591.99 Zero-point correction= 0.100157 (Hartree/Particle) Thermal correction to Energy= 0.104552 Thermal correction to Enthalpy= 0.105496 Thermal correction to Gibbs Free Energy= 0.075042 Sum of electronic and zero-point Energies= -232.208392 Sum of electronic and thermal Energies= -232.203997 Sum of electronic and thermal Enthalpies= -232.203053 Sum of electronic and thermal Free Energies= -232.233507 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.607 17.185 64.095 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 20.712 Vibrational 63.830 11.223 4.404 Vibration 1 0.776 1.443 0.918 Vibration 2 0.776 1.443 0.918 Q Log10(Q) Ln(Q) Total Bot 0.304088D-34 -34.517001 -79.478332 Total V=0 0.356218D+12 11.551716 26.598809 Vib (Bot) 0.149640D-45 -45.824953 -105.515854 Vib (Bot) 1 0.428121D+00 -0.368433 -0.848349 Vib (Bot) 2 0.428121D+00 -0.368433 -0.848349 Vib (V=0) 0.175293D+01 0.243764 0.561287 Vib (V=0) 1 0.115825D+01 0.063801 0.146907 Vib (V=0) 2 0.115825D+01 0.063801 0.146907 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.749830D+04 3.874963 8.922432 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000050032 0.000000000 2 6 0.000043329 -0.000025016 0.000000000 3 6 0.000043329 0.000025016 0.000000000 4 6 0.000000000 0.000050032 0.000000000 5 6 -0.000043329 0.000025016 0.000000000 6 6 -0.000043329 -0.000025016 0.000000000 7 1 0.000000000 0.000014394 0.000000000 8 1 -0.000012465 0.000007197 0.000000000 9 1 -0.000012465 -0.000007197 0.000000000 10 1 0.000000000 -0.000014394 0.000000000 11 1 0.000012465 -0.000007197 0.000000000 12 1 0.000012465 0.000007197 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050032 RMS 0.000021254 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 --- 0.01449 0.01449 0.02824 0.03215 0.05061 Eigenvalues --- 0.05061 0.05373 0.06334 0.06334 0.07693 Eigenvalues --- 0.07693 0.10389 0.10389 0.17674 0.19043 Eigenvalues --- 0.19541 0.19541 0.19777 0.29037 0.38892 Eigenvalues --- 0.38892 0.67329 0.67329 0.79221 0.94865 Eigenvalues --- 1.02437 1.09508 1.09508 1.26786 1.26786 Angle between quadratic step and forces= 38.03 degrees. ClnCor: largest displacement from symmetrization is 1.80D-13 for atom 12. 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 2.63420 -0.00005 0.00000 -0.00007 -0.00007 2.63413 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -2.28128 0.00004 0.00000 0.00006 0.00006 -2.28122 Y2 1.31710 -0.00003 0.00000 -0.00004 -0.00004 1.31706 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -2.28128 0.00004 0.00000 0.00006 0.00006 -2.28122 Y3 -1.31710 0.00003 0.00000 0.00004 0.00004 -1.31706 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 -2.63420 0.00005 0.00000 0.00007 0.00007 -2.63413 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 2.28128 -0.00004 0.00000 -0.00006 -0.00006 2.28122 Y5 -1.31710 0.00003 0.00000 0.00004 0.00004 -1.31706 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 2.28128 -0.00004 0.00000 -0.00006 -0.00006 2.28122 Y6 1.31710 -0.00003 0.00000 -0.00004 -0.00004 1.31706 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 4.68344 0.00001 0.00000 -0.00003 -0.00003 4.68341 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -4.05597 -0.00001 0.00000 0.00002 0.00002 -4.05595 Y8 2.34172 0.00001 0.00000 -0.00001 -0.00001 2.34170 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -4.05597 -0.00001 0.00000 0.00002 0.00002 -4.05595 Y9 -2.34172 -0.00001 0.00000 0.00001 0.00001 -2.34170 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 -4.68344 -0.00001 0.00000 0.00003 0.00003 -4.68341 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 4.05597 0.00001 0.00000 -0.00002 -0.00002 4.05595 Y11 -2.34172 -0.00001 0.00000 0.00001 0.00001 -2.34170 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 4.05597 0.00001 0.00000 -0.00002 -0.00002 4.05595 Y12 2.34172 0.00001 0.00000 -0.00001 -0.00001 2.34170 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000071 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-9.422194D-09 Optimization completed. -- Stationary point found. 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.,-0.00001247,-0.00000720,0.\\\@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 2 minutes 4.1 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 1 13:30:25 2011.