Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6120. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\rkf16\2nd year labs\Inorganic comp\Benzene\rkf_ben_fre 2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------- ben_fre2 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.28199 -0.55299 0.00002 C -1.12014 0.83375 0.00002 C 0.16207 1.38701 -0.00002 C 1.28213 0.5528 -0.00001 C 1.12008 -0.83365 0.00001 C -0.16234 -1.38682 0.00001 H -2.27983 -0.98277 -0.00006 H -1.99202 1.48181 0.00002 H 0.28956 2.46578 -0.00003 H 2.27948 0.9836 -0.00002 H 1.9911 -1.48298 -0.00001 H -0.2872 -2.46606 -0.00003 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 -1.281985 -0.552989 0.000022 2 6 0 -1.120141 0.833749 0.000015 3 6 0 0.162072 1.387014 -0.000018 4 6 0 1.282128 0.552795 -0.000013 5 6 0 1.120082 -0.833645 0.000005 6 6 0 -0.162340 -1.386820 0.000009 7 1 0 -2.279826 -0.982774 -0.000060 8 1 0 -1.992017 1.481814 0.000022 9 1 0 0.289564 2.465776 -0.000027 10 1 0 2.279477 0.983598 -0.000021 11 1 0 1.991099 -1.482977 -0.000006 12 1 0 -0.287199 -2.466061 -0.000027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396150 0.000000 3 C 2.418452 1.396486 0.000000 4 C 2.792389 2.418642 1.396584 0.000000 5 C 2.418407 2.792633 2.418493 1.395878 0.000000 6 C 1.396023 2.418328 2.792740 2.418387 1.396642 7 H 1.086463 2.155139 3.402758 3.878851 3.403177 8 H 2.155126 1.086350 2.156174 3.403396 3.878983 9 H 3.403338 2.156567 1.086270 2.155152 3.402343 10 H 3.878803 3.402919 2.155493 1.086414 2.155590 11 H 3.402640 3.879051 3.403261 2.155692 1.086417 12 H 2.156257 3.403313 3.879179 3.402393 2.155278 6 7 8 9 10 6 C 0.000000 7 H 2.155690 0.000000 8 H 3.402467 2.481336 0.000000 9 H 3.879009 4.300496 2.484712 0.000000 10 H 3.403139 4.965266 4.300451 2.481251 0.000000 11 H 2.155585 4.300117 4.965400 4.299753 2.483376 12 H 1.086440 2.484090 4.300247 4.965448 4.299764 11 12 11 H 0.000000 12 H 2.481350 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.281772 0.553483 -0.000022 2 6 0 -1.120462 -0.833318 -0.000015 3 6 0 0.161538 -1.387076 0.000018 4 6 0 1.281915 -0.553289 0.000013 5 6 0 1.120403 0.833214 -0.000005 6 6 0 -0.161806 1.386882 -0.000009 7 1 0 -2.279447 0.983652 0.000060 8 1 0 -1.992587 -1.481047 -0.000022 9 1 0 0.288615 -2.465887 0.000027 10 1 0 2.279098 -0.984476 0.000021 11 1 0 1.991670 1.482210 0.000006 12 1 0 -0.286249 2.466171 0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6901041 5.6893866 2.8448727 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2440257622 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.19D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364940. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.258194692 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 **** Warning!!: The largest alpha MO coefficient is 0.10776542D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27303592. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 8.69D+01 4.66D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.35D+01 1.02D+00. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.02D-01 1.06D-01. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.15D-04 2.45D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 5.52D-08 5.75D-05. 23 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 2.08D-11 9.33D-07. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 7.19D-15 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 206 with 39 vectors. Isotropic polarizability for W= 0.000000 55.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18800 -10.18774 -10.18772 -10.18719 -10.18716 Alpha occ. eigenvalues -- -10.18691 -0.84673 -0.74006 -0.73996 -0.59741 Alpha occ. eigenvalues -- -0.59730 -0.51787 -0.45815 -0.43853 -0.41655 Alpha occ. eigenvalues -- -0.41650 -0.35995 -0.33967 -0.33952 -0.24696 Alpha occ. eigenvalues -- -0.24686 Alpha virt. eigenvalues -- 0.00258 0.00271 0.09106 0.14505 0.14510 Alpha virt. eigenvalues -- 0.16185 0.18177 0.18182 0.19062 0.30060 Alpha virt. eigenvalues -- 0.30072 0.31807 0.31826 0.46727 0.52703 Alpha virt. eigenvalues -- 0.54819 0.55042 0.56106 0.59187 0.60107 Alpha virt. eigenvalues -- 0.60129 0.60150 0.60155 0.62458 0.62468 Alpha virt. eigenvalues -- 0.66708 0.66712 0.74247 0.81967 0.81973 Alpha virt. eigenvalues -- 0.82614 0.84407 0.84419 0.92449 0.93685 Alpha virt. eigenvalues -- 0.93707 0.95835 1.07885 1.07898 1.12949 Alpha virt. eigenvalues -- 1.12958 1.20168 1.26172 1.30042 1.40666 Alpha virt. eigenvalues -- 1.40668 1.42829 1.42841 1.43137 1.43150 Alpha virt. eigenvalues -- 1.74987 1.75780 1.81458 1.88186 1.92326 Alpha virt. eigenvalues -- 1.92335 1.96895 1.96912 1.97790 1.97808 Alpha virt. eigenvalues -- 2.02383 2.07388 2.07422 2.29615 2.29663 Alpha virt. eigenvalues -- 2.35620 2.35635 2.36671 2.41070 2.41458 Alpha virt. eigenvalues -- 2.41479 2.44330 2.44338 2.49429 2.49454 Alpha virt. eigenvalues -- 2.52550 2.59356 2.59991 2.60002 2.65768 Alpha virt. eigenvalues -- 2.77143 2.81103 2.81104 3.04856 3.04885 Alpha virt. eigenvalues -- 3.19226 3.23452 3.24738 3.24745 3.39402 Alpha virt. eigenvalues -- 3.50846 3.50850 3.95212 4.13039 4.16182 Alpha virt. eigenvalues -- 4.16194 4.43893 4.43899 4.83055 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18800 -10.18774 -10.18772 -10.18719 -10.18716 1 1 C 1S 0.39390 0.18253 -0.53360 -0.12623 0.56951 2 2S 0.01918 0.00902 -0.02643 -0.00632 0.02865 3 2PX -0.00012 -0.00012 -0.00003 -0.00012 0.00014 4 2PY 0.00007 -0.00026 -0.00008 -0.00019 -0.00012 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00231 -0.00157 0.00512 0.00203 -0.01154 7 3PX 0.00035 0.00057 0.00043 0.00083 -0.00228 8 3PY -0.00021 0.00132 0.00030 0.00120 0.00137 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00383 -0.00177 0.00508 0.00105 -0.00508 11 4YY -0.00391 -0.00174 0.00517 0.00120 -0.00499 12 4ZZ -0.00395 -0.00178 0.00519 0.00121 -0.00540 13 4XY -0.00005 -0.00004 0.00003 -0.00010 0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.42956 -0.37115 -0.42516 -0.42674 -0.39437 17 2S 0.02095 -0.01840 -0.02110 -0.02149 -0.01987 18 2PX -0.00012 0.00013 -0.00013 -0.00020 -0.00001 19 2PY -0.00007 -0.00018 0.00016 0.00004 -0.00021 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00279 0.00358 0.00468 0.00905 0.00831 22 3PX 0.00031 -0.00051 0.00103 0.00237 0.00095 23 3PY 0.00014 0.00100 -0.00053 0.00049 0.00201 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00419 0.00358 0.00402 0.00369 0.00355 26 4YY -0.00422 0.00354 0.00409 0.00383 0.00338 27 4ZZ -0.00430 0.00360 0.00412 0.00404 0.00373 28 4XY 0.00007 -0.00005 -0.00003 0.00006 0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.44044 -0.54914 0.15449 0.55750 -0.13120 32 2S 0.02150 -0.02725 0.00767 0.02809 -0.00661 33 2PX 0.00003 -0.00007 -0.00029 -0.00008 -0.00021 34 2PY -0.00013 -0.00002 -0.00003 0.00018 -0.00007 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00302 0.00595 -0.00187 -0.01189 0.00261 37 3PX -0.00009 0.00030 0.00150 0.00070 0.00133 38 3PY 0.00027 0.00065 -0.00010 -0.00281 0.00071 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00436 0.00529 -0.00147 -0.00485 0.00117 41 4YY -0.00424 0.00520 -0.00147 -0.00495 0.00114 42 4ZZ -0.00440 0.00532 -0.00150 -0.00527 0.00124 43 4XY -0.00001 0.00000 -0.00005 -0.00002 -0.00013 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.39221 -0.12739 0.55183 -0.18049 0.55113 47 2S 0.01909 -0.00631 0.02733 -0.00909 0.02771 48 2PX 0.00014 -0.00011 -0.00003 0.00014 -0.00013 49 2PY -0.00004 -0.00026 -0.00008 0.00018 0.00013 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00230 0.00100 -0.00531 0.00396 -0.01085 52 3PX -0.00040 0.00061 0.00042 -0.00151 0.00202 53 3PY 0.00007 0.00131 0.00025 -0.00090 -0.00131 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00382 0.00125 -0.00526 0.00152 -0.00492 56 4YY -0.00389 0.00121 -0.00534 0.00167 -0.00482 57 4ZZ -0.00394 0.00124 -0.00537 0.00171 -0.00523 58 4XY -0.00005 0.00004 -0.00004 -0.00010 0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.37896 0.40329 0.41834 -0.39893 -0.40085 62 2S 0.01844 0.01995 0.02073 -0.02003 -0.02016 63 2PX 0.00011 0.00014 -0.00012 0.00019 0.00000 64 2PY 0.00008 -0.00017 0.00017 -0.00006 0.00021 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00227 -0.00369 -0.00437 0.00738 0.00788 67 3PX -0.00030 -0.00054 0.00094 -0.00181 -0.00074 68 3PY -0.00022 0.00093 -0.00058 -0.00002 -0.00187 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00370 -0.00390 -0.00397 0.00347 0.00363 71 4YY -0.00373 -0.00387 -0.00404 0.00361 0.00345 72 4ZZ -0.00381 -0.00393 -0.00406 0.00379 0.00380 73 4XY 0.00006 0.00005 0.00003 0.00006 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.39205 0.57774 -0.12805 0.53429 -0.15664 77 2S 0.01910 0.02863 -0.00636 0.02686 -0.00790 78 2PX -0.00001 -0.00007 -0.00029 0.00008 0.00022 79 2PY 0.00013 -0.00001 -0.00003 -0.00016 0.00008 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00253 -0.00599 0.00151 -0.01027 0.00336 82 3PX 0.00001 0.00027 0.00146 -0.00065 -0.00134 83 3PY -0.00031 0.00057 -0.00005 0.00209 -0.00099 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00389 -0.00559 0.00122 -0.00468 0.00139 86 4YY -0.00378 -0.00548 0.00122 -0.00477 0.00136 87 4ZZ -0.00393 -0.00561 0.00124 -0.00507 0.00148 88 4XY -0.00001 0.00000 0.00004 -0.00002 -0.00013 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00020 -0.00009 0.00027 0.00006 -0.00030 92 2S 0.00088 0.00031 -0.00081 -0.00017 0.00048 93 3PX -0.00003 -0.00002 0.00009 0.00003 -0.00019 94 3PY 0.00001 0.00002 -0.00004 -0.00004 0.00007 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00022 0.00019 0.00022 0.00023 0.00021 97 2S 0.00092 -0.00056 -0.00059 -0.00032 -0.00031 98 3PX -0.00003 0.00005 0.00007 0.00011 0.00013 99 3PY -0.00002 0.00005 0.00004 0.00011 0.00007 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00022 0.00028 -0.00008 -0.00030 0.00007 102 2S 0.00093 -0.00076 0.00020 0.00041 -0.00012 103 3PX 0.00001 -0.00001 0.00002 0.00001 -0.00004 104 3PY -0.00004 0.00011 -0.00003 -0.00020 0.00004 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00020 0.00006 -0.00028 0.00010 -0.00029 107 2S 0.00087 -0.00021 0.00084 -0.00011 0.00051 108 3PX 0.00003 -0.00002 0.00010 -0.00004 0.00018 109 3PY -0.00001 0.00002 -0.00004 0.00005 -0.00007 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00019 -0.00020 -0.00022 0.00020 0.00021 112 2S 0.00085 0.00064 0.00060 -0.00042 -0.00037 113 3PX 0.00002 0.00005 0.00007 -0.00010 -0.00013 114 3PY 0.00002 0.00005 0.00004 -0.00010 -0.00007 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00020 -0.00030 0.00007 -0.00028 0.00009 117 2S 0.00086 0.00084 -0.00016 0.00052 -0.00011 118 3PX 0.00000 -0.00001 0.00002 -0.00001 0.00004 119 3PY 0.00003 0.00011 -0.00002 0.00019 -0.00005 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18691 -0.84673 -0.74006 -0.73996 -0.59741 1 1 C 1S 0.41503 -0.09423 0.12543 0.03818 0.02596 2 2S 0.02146 0.18025 -0.24723 -0.07527 -0.05371 3 2PX 0.00020 0.05728 -0.00843 -0.05032 0.09446 4 2PY -0.00008 -0.02474 0.04022 -0.09833 0.17564 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00039 114 3PY 0.00000 0.00000 0.00000 0.00027 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 116 12 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 117 2S -0.00090 -0.00453 -0.00004 -0.00001 0.00000 118 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.22177 117 2S 0.12067 0.17049 118 3PX 0.00000 0.00000 0.00013 119 3PY 0.00000 0.00000 0.00000 0.00053 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71313 3 2PX 0.74798 4 2PY 0.75891 5 2PZ 0.56291 6 3S 0.50814 7 3PX 0.20680 8 3PY 0.17243 9 3PZ 0.42617 10 4XX 0.00009 11 4YY -0.00018 12 4ZZ -0.02442 13 4XY 0.01232 14 4XZ 0.00273 15 4YZ 0.00548 16 2 C 1S 1.99192 17 2S 0.71313 18 2PX 0.75106 19 2PY 0.75571 20 2PZ 0.56285 21 3S 0.50826 22 3PX 0.19681 23 3PY 0.18246 24 3PZ 0.42622 25 4XX -0.00050 26 4YY -0.00063 27 4ZZ -0.02442 28 4XY 0.01336 29 4XZ 0.00352 30 4YZ 0.00468 31 3 C 1S 1.99192 32 2S 0.71312 33 2PX 0.76099 34 2PY 0.74566 35 2PZ 0.56277 36 3S 0.50844 37 3PX 0.16542 38 3PY 0.21399 39 3PZ 0.42629 40 4XX 0.00040 41 4YY 0.00078 42 4ZZ -0.02442 43 4XY 0.01104 44 4XZ 0.00604 45 4YZ 0.00215 46 4 C 1S 1.99192 47 2S 0.71314 48 2PX 0.74786 49 2PY 0.75897 50 2PZ 0.56284 51 3S 0.50819 52 3PX 0.20685 53 3PY 0.17245 54 3PZ 0.42621 55 4XX 0.00007 56 4YY -0.00018 57 4ZZ -0.02442 58 4XY 0.01233 59 4XZ 0.00272 60 4YZ 0.00548 61 5 C 1S 1.99192 62 2S 0.71314 63 2PX 0.75100 64 2PY 0.75581 65 2PZ 0.56283 66 3S 0.50817 67 3PX 0.19693 68 3PY 0.18237 69 3PZ 0.42621 70 4XX -0.00053 71 4YY -0.00062 72 4ZZ -0.02442 73 4XY 0.01337 74 4XZ 0.00352 75 4YZ 0.00468 76 6 C 1S 1.99192 77 2S 0.71313 78 2PX 0.76108 79 2PY 0.74566 80 2PZ 0.56282 81 3S 0.50830 82 3PX 0.16541 83 3PY 0.21398 84 3PZ 0.42624 85 4XX 0.00040 86 4YY 0.00079 87 4ZZ -0.02442 88 4XY 0.01103 89 4XZ 0.00605 90 4YZ 0.00215 91 7 H 1S 0.53858 92 2S 0.36412 93 3PX 0.00720 94 3PY 0.00292 95 3PZ 0.00274 96 8 H 1S 0.53861 97 2S 0.36405 98 3PX 0.00596 99 3PY 0.00416 100 3PZ 0.00274 101 9 H 1S 0.53863 102 2S 0.36402 103 3PX 0.00203 104 3PY 0.00810 105 3PZ 0.00274 106 10 H 1S 0.53860 107 2S 0.36411 108 3PX 0.00720 109 3PY 0.00293 110 3PZ 0.00274 111 11 H 1S 0.53859 112 2S 0.36410 113 3PX 0.00595 114 3PY 0.00417 115 3PZ 0.00274 116 12 H 1S 0.53857 117 2S 0.36410 118 3PX 0.00203 119 3PY 0.00810 120 3PZ 0.00274 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803087 0.549417 -0.035802 -0.040491 -0.035819 0.549659 2 C 0.549417 4.803291 0.549479 -0.035797 -0.040492 -0.035824 3 C -0.035802 0.549479 4.803593 0.549316 -0.035829 -0.040499 4 C -0.040491 -0.035797 0.549316 4.803190 0.549720 -0.035830 5 C -0.035819 -0.040492 -0.035829 0.549720 4.803181 0.549315 6 C 0.549659 -0.035824 -0.040499 -0.035830 0.549315 4.803398 7 H 0.368528 -0.042248 0.004825 0.000599 0.004822 -0.042225 8 H -0.042235 0.368534 -0.042216 0.004816 0.000599 0.004827 9 H 0.004815 -0.042181 0.368536 -0.042235 0.004828 0.000600 10 H 0.000599 0.004824 -0.042241 0.368514 -0.042220 0.004824 11 H 0.004826 0.000599 0.004823 -0.042222 0.368502 -0.042228 12 H -0.042187 0.004819 0.000599 0.004829 -0.042234 0.368512 7 8 9 10 11 12 1 C 0.368528 -0.042235 0.004815 0.000599 0.004826 -0.042187 2 C -0.042248 0.368534 -0.042181 0.004824 0.000599 0.004819 3 C 0.004825 -0.042216 0.368536 -0.042241 0.004823 0.000599 4 C 0.000599 0.004816 -0.042235 0.368514 -0.042222 0.004829 5 C 0.004822 0.000599 0.004828 -0.042220 0.368502 -0.042234 6 C -0.042225 0.004827 0.000600 0.004824 -0.042228 0.368512 7 H 0.634534 -0.006468 -0.000189 0.000015 -0.000189 -0.006436 8 H -0.006468 0.634448 -0.006415 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006415 0.634396 -0.006460 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006460 0.634545 -0.006444 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006444 0.634518 -0.006456 12 H -0.006436 -0.000189 0.000015 -0.000189 -0.006456 0.634455 Mulliken charges: 1 1 C -0.084396 2 C -0.084420 3 C -0.084584 4 C -0.084409 5 C -0.084374 6 C -0.084529 7 H 0.084431 8 H 0.084472 9 H 0.084479 10 H 0.084423 11 H 0.084445 12 H 0.084462 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000035 2 C 0.000052 3 C -0.000105 4 C 0.000014 5 C 0.000071 6 C -0.000067 APT charges: 1 1 C -0.015049 2 C -0.015241 3 C -0.015319 4 C -0.015102 5 C -0.015252 6 C -0.015247 7 H 0.015140 8 H 0.015227 9 H 0.015298 10 H 0.015145 11 H 0.015174 12 H 0.015227 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000091 2 C -0.000014 3 C -0.000021 4 C 0.000044 5 C -0.000079 6 C -0.000020 Electronic spatial extent (au): = 458.1573 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0000 Z= 0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4737 YY= -31.4730 ZZ= -38.5346 XY= 0.0005 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3534 YY= 2.3541 ZZ= -4.7075 XY= 0.0005 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0157 YYY= 0.0058 ZZZ= 0.0001 XYY= 0.0204 XXY= -0.0074 XXZ= 0.0003 XZZ= -0.0001 YZZ= 0.0004 YYZ= 0.0003 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.7566 YYYY= -270.7071 ZZZZ= -39.9038 XXXY= 0.0092 XXXZ= -0.0014 YYYX= -0.0041 YYYZ= 0.0009 ZZZX= -0.0010 ZZZY= 0.0007 XXYY= -90.2491 XXZZ= -60.4296 YYZZ= -60.4251 XXYZ= 0.0006 YYXZ= -0.0004 ZZXY= 0.0001 N-N= 2.032440257622D+02 E-N=-9.438562550017D+02 KE= 2.299424769634D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187998 15.870361 2 O -10.187744 15.875501 3 O -10.187719 15.875487 4 O -10.187193 15.885378 5 O -10.187164 15.885372 6 O -10.186911 15.893461 7 O -0.846733 1.490375 8 O -0.740061 1.605545 9 O -0.739958 1.605151 10 O -0.597414 1.464627 11 O -0.597295 1.464260 12 O -0.517869 0.936636 13 O -0.458150 1.301729 14 O -0.438528 1.446405 15 O -0.416545 1.211800 16 O -0.416500 1.211780 17 O -0.359952 0.932356 18 O -0.339672 1.390004 19 O -0.339519 1.389924 20 O -0.246959 1.117599 21 O -0.246861 1.117485 22 V 0.002575 1.352505 23 V 0.002714 1.352442 24 V 0.091063 0.909072 25 V 0.145047 0.957022 26 V 0.145102 0.956985 27 V 0.161847 1.640333 28 V 0.181769 1.212913 29 V 0.181816 1.212706 30 V 0.190625 1.132010 31 V 0.300603 1.473405 32 V 0.300719 1.472923 33 V 0.318073 1.526014 34 V 0.318256 1.525100 35 V 0.467272 1.459025 36 V 0.527030 1.993638 37 V 0.548186 2.907447 38 V 0.550417 1.681252 39 V 0.561055 1.936231 40 V 0.591867 1.506298 41 V 0.601069 2.488055 42 V 0.601286 2.489012 43 V 0.601503 2.039979 44 V 0.601552 2.040294 45 V 0.624577 1.981620 46 V 0.624676 1.982037 47 V 0.667076 2.202775 48 V 0.667121 2.203135 49 V 0.742471 2.250174 50 V 0.819675 2.601180 51 V 0.819732 2.601458 52 V 0.826142 2.918869 53 V 0.844071 2.381067 54 V 0.844186 2.381547 55 V 0.924490 2.492955 56 V 0.936847 2.433877 57 V 0.937066 2.434716 58 V 0.958346 2.938925 59 V 1.078850 2.075060 60 V 1.078979 2.075309 61 V 1.129491 2.258251 62 V 1.129578 2.258419 63 V 1.201676 2.357780 64 V 1.261725 2.396418 65 V 1.300418 2.363382 66 V 1.406662 2.491225 67 V 1.406683 2.491290 68 V 1.428294 2.555548 69 V 1.428411 2.555493 70 V 1.431370 2.478644 71 V 1.431505 2.478894 72 V 1.749869 2.893747 73 V 1.757796 3.068527 74 V 1.814579 3.087716 75 V 1.881856 2.983350 76 V 1.923264 3.298890 77 V 1.923346 3.299217 78 V 1.968951 3.307362 79 V 1.969125 3.307712 80 V 1.977899 3.022401 81 V 1.978077 3.022546 82 V 2.023825 2.965949 83 V 2.073885 3.347227 84 V 2.074215 3.347414 85 V 2.296154 3.515285 86 V 2.296635 3.515407 87 V 2.356203 3.484171 88 V 2.356348 3.484193 89 V 2.366710 3.251416 90 V 2.410697 3.271767 91 V 2.414577 3.342190 92 V 2.414787 3.342888 93 V 2.443303 3.813204 94 V 2.443382 3.813521 95 V 2.494290 4.090412 96 V 2.494538 4.091278 97 V 2.525498 3.848307 98 V 2.593561 3.752811 99 V 2.599911 3.593824 100 V 2.600020 3.593993 101 V 2.657683 3.925928 102 V 2.771433 3.825836 103 V 2.811034 4.249256 104 V 2.811043 4.248597 105 V 3.048555 4.436208 106 V 3.048852 4.437388 107 V 3.192261 5.012461 108 V 3.234522 4.847641 109 V 3.247381 4.867417 110 V 3.247446 4.867547 111 V 3.394024 4.945612 112 V 3.508461 5.395603 113 V 3.508499 5.395866 114 V 3.952116 5.924117 115 V 4.130389 10.116302 116 V 4.161816 10.149318 117 V 4.161940 10.149824 118 V 4.438935 9.909061 119 V 4.438991 9.908687 120 V 4.830554 10.081679 Total kinetic energy from orbitals= 2.299424769634D+02 Exact polarizability: 71.794 0.000 71.794 0.000 0.000 21.426 Approx polarizability: 119.440 0.005 119.459 0.001 -0.001 32.013 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: ben_fre2 Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99910 -10.04022 2 C 1 S Val( 2S) 0.96394 -0.16546 3 C 1 S Ryd( 3S) 0.00056 1.21860 4 C 1 S Ryd( 4S) 0.00003 4.03410 5 C 1 px Val( 2p) 1.17817 -0.04557 6 C 1 px Ryd( 3p) 0.00509 1.05888 7 C 1 py Val( 2p) 1.08567 -0.03237 8 C 1 py Ryd( 3p) 0.00449 0.76450 9 C 1 pz Val( 2p) 0.99849 -0.09665 10 C 1 pz Ryd( 3p) 0.00061 0.62618 11 C 1 dxy Ryd( 3d) 0.00069 2.52426 12 C 1 dxz Ryd( 3d) 0.00033 1.91391 13 C 1 dyz Ryd( 3d) 0.00048 1.94540 14 C 1 dx2y2 Ryd( 3d) 0.00068 2.51723 15 C 1 dz2 Ryd( 3d) 0.00037 2.35764 16 C 2 S Cor( 1S) 1.99910 -10.04032 17 C 2 S Val( 2S) 0.96406 -0.16558 18 C 2 S Ryd( 3S) 0.00055 1.21828 19 C 2 S Ryd( 4S) 0.00003 4.03448 20 C 2 px Val( 2p) 1.15127 -0.04172 21 C 2 px Ryd( 3p) 0.00491 0.97385 22 C 2 py Val( 2p) 1.11237 -0.03618 23 C 2 py Ryd( 3p) 0.00466 0.84940 24 C 2 pz Val( 2p) 0.99847 -0.09668 25 C 2 pz Ryd( 3p) 0.00061 0.62618 26 C 2 dxy Ryd( 3d) 0.00075 2.57352 27 C 2 dxz Ryd( 3d) 0.00038 1.92293 28 C 2 dyz Ryd( 3d) 0.00044 1.93618 29 C 2 dx2y2 Ryd( 3d) 0.00062 2.46758 30 C 2 dz2 Ryd( 3d) 0.00037 2.35758 31 C 3 S Cor( 1S) 1.99910 -10.04040 32 C 3 S Val( 2S) 0.96419 -0.16569 33 C 3 S Ryd( 3S) 0.00055 1.21795 34 C 3 S Ryd( 4S) 0.00003 4.03480 35 C 3 px Val( 2p) 1.06612 -0.02960 36 C 3 px Ryd( 3p) 0.00436 0.70333 37 C 3 py Val( 2p) 1.19733 -0.04827 38 C 3 py Ryd( 3p) 0.00520 1.11978 39 C 3 pz Val( 2p) 0.99844 -0.09670 40 C 3 pz Ryd( 3p) 0.00061 0.62618 41 C 3 dxy Ryd( 3d) 0.00062 2.46374 42 C 3 dxz Ryd( 3d) 0.00051 1.95172 43 C 3 dyz Ryd( 3d) 0.00030 1.90723 44 C 3 dx2y2 Ryd( 3d) 0.00075 2.57700 45 C 3 dz2 Ryd( 3d) 0.00037 2.35744 46 C 4 S Cor( 1S) 1.99910 -10.04025 47 C 4 S Val( 2S) 0.96404 -0.16555 48 C 4 S Ryd( 3S) 0.00056 1.21803 49 C 4 S Ryd( 4S) 0.00003 4.03461 50 C 4 px Val( 2p) 1.17797 -0.04557 51 C 4 px Ryd( 3p) 0.00508 1.05828 52 C 4 py Val( 2p) 1.08578 -0.03236 53 C 4 py Ryd( 3p) 0.00449 0.76500 54 C 4 pz Val( 2p) 0.99846 -0.09666 55 C 4 pz Ryd( 3p) 0.00061 0.62619 56 C 4 dxy Ryd( 3d) 0.00069 2.52472 57 C 4 dxz Ryd( 3d) 0.00033 1.91368 58 C 4 dyz Ryd( 3d) 0.00048 1.94552 59 C 4 dx2y2 Ryd( 3d) 0.00068 2.51654 60 C 4 dz2 Ryd( 3d) 0.00037 2.35748 61 C 5 S Cor( 1S) 1.99910 -10.04027 62 C 5 S Val( 2S) 0.96405 -0.16556 63 C 5 S Ryd( 3S) 0.00055 1.21808 64 C 5 S Ryd( 4S) 0.00003 4.03459 65 C 5 px Val( 2p) 1.15106 -0.04172 66 C 5 px Ryd( 3p) 0.00491 0.97285 67 C 5 py Val( 2p) 1.11262 -0.03618 68 C 5 py Ryd( 3p) 0.00466 0.85040 69 C 5 pz Val( 2p) 0.99843 -0.09666 70 C 5 pz Ryd( 3p) 0.00061 0.62619 71 C 5 dxy Ryd( 3d) 0.00075 2.57397 72 C 5 dxz Ryd( 3d) 0.00038 1.92277 73 C 5 dyz Ryd( 3d) 0.00044 1.93642 74 C 5 dx2y2 Ryd( 3d) 0.00062 2.46723 75 C 5 dz2 Ryd( 3d) 0.00037 2.35752 76 C 6 S Cor( 1S) 1.99910 -10.04032 77 C 6 S Val( 2S) 0.96409 -0.16559 78 C 6 S Ryd( 3S) 0.00055 1.21831 79 C 6 S Ryd( 4S) 0.00003 4.03443 80 C 6 px Val( 2p) 1.06612 -0.02958 81 C 6 px Ryd( 3p) 0.00436 0.70292 82 C 6 py Val( 2p) 1.19745 -0.04831 83 C 6 py Ryd( 3p) 0.00521 1.12029 84 C 6 pz Val( 2p) 0.99844 -0.09667 85 C 6 pz Ryd( 3p) 0.00061 0.62617 86 C 6 dxy Ryd( 3d) 0.00062 2.46326 87 C 6 dxz Ryd( 3d) 0.00051 1.95180 88 C 6 dyz Ryd( 3d) 0.00030 1.90730 89 C 6 dx2y2 Ryd( 3d) 0.00075 2.57774 90 C 6 dz2 Ryd( 3d) 0.00037 2.35753 91 H 7 S Val( 1S) 0.75997 0.09797 92 H 7 S Ryd( 2S) 0.00083 0.57244 93 H 7 px Ryd( 2p) 0.00036 2.95235 94 H 7 py Ryd( 2p) 0.00012 2.61703 95 H 7 pz Ryd( 2p) 0.00012 2.23633 96 H 8 S Val( 1S) 0.75997 0.09806 97 H 8 S Ryd( 2S) 0.00083 0.57232 98 H 8 px Ryd( 2p) 0.00029 2.85538 99 H 8 py Ryd( 2p) 0.00019 2.71414 100 H 8 pz Ryd( 2p) 0.00012 2.23637 101 H 9 S Val( 1S) 0.75997 0.09812 102 H 9 S Ryd( 2S) 0.00083 0.57222 103 H 9 px Ryd( 2p) 0.00007 2.54706 104 H 9 py Ryd( 2p) 0.00041 3.02256 105 H 9 pz Ryd( 2p) 0.00012 2.23639 106 H 10 S Val( 1S) 0.75999 0.09800 107 H 10 S Ryd( 2S) 0.00083 0.57239 108 H 10 px Ryd( 2p) 0.00036 2.95205 109 H 10 py Ryd( 2p) 0.00012 2.61740 110 H 10 pz Ryd( 2p) 0.00012 2.23634 111 H 11 S Val( 1S) 0.75999 0.09800 112 H 11 S Ryd( 2S) 0.00083 0.57237 113 H 11 px Ryd( 2p) 0.00029 2.85465 114 H 11 py Ryd( 2p) 0.00019 2.71477 115 H 11 pz Ryd( 2p) 0.00012 2.23634 116 H 12 S Val( 1S) 0.75997 0.09799 117 H 12 S Ryd( 2S) 0.00083 0.57235 118 H 12 px Ryd( 2p) 0.00007 2.54679 119 H 12 py Ryd( 2p) 0.00041 3.02253 120 H 12 pz Ryd( 2p) 0.00012 2.23632 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23870 1.99910 4.22628 0.01332 6.23870 C 2 -0.23859 1.99910 4.22617 0.01331 6.23859 C 3 -0.23849 1.99910 4.22608 0.01331 6.23849 C 4 -0.23866 1.99910 4.22624 0.01331 6.23866 C 5 -0.23858 1.99910 4.22616 0.01331 6.23858 C 6 -0.23852 1.99910 4.22610 0.01332 6.23852 H 7 0.23859 0.00000 0.75997 0.00144 0.76141 H 8 0.23860 0.00000 0.75997 0.00143 0.76140 H 9 0.23859 0.00000 0.75997 0.00143 0.76141 H 10 0.23857 0.00000 0.75999 0.00144 0.76143 H 11 0.23858 0.00000 0.75999 0.00144 0.76142 H 12 0.23860 0.00000 0.75997 0.00143 0.76140 ======================================================================= * Total * 0.00000 11.99462 29.91689 0.08849 42.00000 Natural Population -------------------------------------------------------- Core 11.99462 ( 99.9552% of 12) Valence 29.91689 ( 99.7230% of 30) Natural Minimal Basis 41.91151 ( 99.7893% of 42) Natural Rydberg Basis 0.08849 ( 0.2107% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 2 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 3 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 5 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.26)3p( 0.01) H 7 1S( 0.76) H 8 1S( 0.76) H 9 1S( 0.76) H 10 1S( 0.76) H 11 1S( 0.76) H 12 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 38.77578 3.22422 6 12 0 3 3 3 0.44 2(2) 1.90 38.77578 3.22422 6 12 0 3 3 3 0.44 3(1) 1.80 38.77578 3.22422 6 12 0 3 3 3 0.44 4(2) 1.80 38.77578 3.22422 6 12 0 3 3 3 0.44 5(1) 1.70 38.77578 3.22422 6 12 0 3 3 3 0.44 6(2) 1.70 38.77578 3.22422 6 12 0 3 3 3 0.44 7(1) 1.60 40.77508 1.22492 6 15 0 0 0 3 0.44 8(2) 1.60 40.10830 1.89170 6 14 0 1 1 3 0.44 9(3) 1.60 40.77508 1.22492 6 15 0 0 0 3 0.44 10(1) 1.50 40.77508 1.22492 6 15 0 0 0 3 0.44 11(2) 1.50 40.10830 1.89170 6 14 0 1 1 3 0.44 12(3) 1.50 40.77508 1.22492 6 15 0 0 0 3 0.44 13(1) 1.60 40.77508 1.22492 6 15 0 0 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99464 ( 99.955% of 12) Valence Lewis 28.78044 ( 95.935% of 30) ================== ============================ Total Lewis 40.77508 ( 97.084% of 42) ----------------------------------------------------- Valence non-Lewis 1.16497 ( 2.774% of 42) Rydberg non-Lewis 0.05994 ( 0.143% of 42) ================== ============================ Total non-Lewis 1.22492 ( 2.916% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98096) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.0726 -0.0296 -0.8006 -0.0199 0.0000 0.0000 -0.0053 0.0000 0.0000 -0.0157 -0.0109 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.1131 -0.0334 0.7959 0.0126 0.0000 0.0000 -0.0023 0.0000 0.0000 -0.0164 -0.0109 2. (1.98099) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) -0.0001 0.5934 -0.0079 0.0006 0.6323 -0.0058 0.4963 0.0352 0.0000 0.0000 0.0154 0.0000 0.0000 0.0062 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.22%)p 1.84( 64.74%)d 0.00( 0.04%) -0.0001 0.5934 -0.0079 0.0006 -0.6571 -0.0321 -0.4630 0.0157 0.0000 0.0000 0.0163 0.0000 0.0000 0.0033 -0.0109 3. (1.66543) BD ( 2) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0194 0.0021 0.0000 0.0000 ( 50.00%) 0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0076 -0.0180 0.0000 0.0000 4. (1.98303) BD ( 1) C 1 - H 7 ( 62.04%) 0.7877* C 1 s( 29.56%)p 2.38( 70.41%)d 0.00( 0.04%) 0.0003 -0.5435 -0.0127 0.0010 0.7703 -0.0135 -0.3324 0.0058 0.0000 0.0000 0.0121 0.0000 0.0000 -0.0114 0.0105 ( 37.96%) 0.6161* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0209 0.0090 0.0000 5. (1.98099) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.7295 0.0024 -0.3378 -0.0356 0.0000 0.0000 -0.0110 0.0000 0.0000 0.0124 -0.0109 ( 50.00%) 0.7071* C 3 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.7460 -0.0276 0.2995 -0.0227 0.0000 0.0000 -0.0131 0.0000 0.0000 0.0102 -0.0109 6. (1.66531) BD ( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0193 0.0024 0.0000 0.0000 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0115 0.0157 0.0000 0.0000 7. (1.98306) BD ( 1) C 2 - H 8 ( 62.04%) 0.7877* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 0.6733 -0.0118 0.5004 -0.0087 0.0000 0.0000 -0.0159 0.0000 0.0000 -0.0048 0.0105 ( 37.96%) 0.6161* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0183 -0.0136 0.0000 8. (1.98096) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.18%)p 1.84( 64.78%)d 0.00( 0.04%) -0.0001 0.5931 -0.0078 0.0006 0.6570 0.0321 0.4635 -0.0157 0.0000 0.0000 0.0163 0.0000 0.0000 0.0033 -0.0109 ( 50.00%) 0.7071* C 4 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5931 -0.0078 0.0006 -0.6326 0.0058 -0.4963 -0.0352 0.0000 0.0000 0.0154 0.0000 0.0000 0.0062 -0.0109 9. (1.98309) BD ( 1) C 3 - H 9 ( 62.04%) 0.7877* C 3 s( 29.58%)p 2.38( 70.38%)d 0.00( 0.04%) 0.0003 -0.5438 -0.0126 0.0010 -0.0975 0.0018 0.8331 -0.0145 0.0000 0.0000 0.0039 0.0000 0.0000 0.0162 0.0105 ( 37.96%) 0.6161* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0027 -0.0226 0.0000 10. (1.98100) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.22%)p 1.84( 64.74%)d 0.00( 0.04%) -0.0001 0.5934 -0.0079 0.0006 -0.0724 0.0296 0.8005 0.0200 0.0000 0.0000 -0.0053 0.0000 0.0000 -0.0157 -0.0109 ( 50.00%) 0.7071* C 5 s( 35.22%)p 1.84( 64.74%)d 0.00( 0.04%) -0.0001 0.5934 -0.0079 0.0006 0.1136 0.0334 -0.7958 -0.0126 0.0000 0.0000 -0.0023 0.0000 0.0000 -0.0164 -0.0109 11. (1.66552) BD ( 2) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0118 0.0156 0.0000 0.0000 ( 50.00%) 0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0079 -0.0179 0.0000 0.0000 12. (1.98305) BD ( 1) C 4 - H 10 ( 62.04%) 0.7876* C 4 s( 29.56%)p 2.38( 70.40%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 0.7701 -0.0134 -0.3328 0.0058 0.0000 0.0000 -0.0121 0.0000 0.0000 0.0114 -0.0105 ( 37.96%) 0.6161* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0209 0.0090 0.0000 13. (1.98095) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.18%)p 1.84( 64.78%)d 0.00( 0.04%) -0.0001 0.5931 -0.0078 0.0006 -0.7298 -0.0024 0.3375 0.0356 0.0000 0.0000 -0.0110 0.0000 0.0000 0.0124 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.18%)p 1.84( 64.79%)d 0.00( 0.04%) -0.0001 0.5930 -0.0078 0.0006 0.7461 0.0276 -0.2999 0.0226 0.0000 0.0000 -0.0131 0.0000 0.0000 0.0102 -0.0109 14. (1.98306) BD ( 1) C 5 - H 11 ( 62.04%) 0.7876* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 0.6729 -0.0117 0.5009 -0.0088 0.0000 0.0000 0.0159 0.0000 0.0000 0.0048 -0.0105 ( 37.96%) 0.6161* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0183 -0.0136 0.0000 15. (1.98307) BD ( 1) C 6 - H 12 ( 62.04%) 0.7877* C 6 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.0967 0.0016 0.8333 -0.0145 0.0000 0.0000 -0.0038 0.0000 0.0000 -0.0162 -0.0105 ( 37.96%) 0.6161* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0026 -0.0226 0.0000 16. (1.99911) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99911) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99911) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99911) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99911) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99911) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00483) RY*( 1) C 1 s( 0.43%)p99.99( 92.53%)d16.28( 7.04%) 0.0000 -0.0134 0.0633 0.0116 -0.0277 -0.8829 0.0120 0.3805 0.0000 0.0000 0.1918 0.0000 0.0000 -0.1806 0.0306 23. (0.00273) RY*( 2) C 1 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 -0.0001 0.0000 -0.0156 0.3924 -0.0362 0.9103 0.0000 0.0000 -0.0862 0.0000 0.0000 -0.0920 0.0000 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.58%)d62.40( 98.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1253 0.0000 0.4335 0.8924 0.0000 0.0000 25. (0.00040) RY*( 4) C 1 s( 0.00%)p 1.00( 87.24%)d 0.15( 12.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9340 0.0000 0.2517 -0.2534 0.0000 0.0000 26. (0.00023) RY*( 5) C 1 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1063 0.0185 0.0156 -0.0079 -0.0069 0.0000 0.0000 -0.1320 0.0000 0.0000 0.1208 0.0359 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.63%)d60.19( 98.36%) 28. (0.00005) RY*( 7) C 1 s( 55.20%)p 0.01( 0.29%)d 0.81( 44.51%) 29. (0.00001) RY*( 8) C 1 s( 6.72%)p 1.06( 7.12%)d12.82( 86.16%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.22%)d 7.92( 88.78%) 31. (0.00001) RY*(10) C 1 s( 41.08%)p 0.00( 0.03%)d 1.43( 58.89%) 32. (0.00482) RY*( 1) C 2 s( 0.43%)p99.99( 92.53%)d16.21( 7.04%) 0.0000 -0.0135 0.0634 0.0115 -0.0242 -0.7719 -0.0180 -0.5732 0.0000 0.0000 -0.2524 0.0000 0.0000 -0.0757 0.0305 33. (0.00273) RY*( 2) C 2 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0005 0.0000 -0.0235 0.5910 0.0317 -0.7958 0.0000 0.0000 0.0360 0.0000 0.0000 -0.1209 0.0000 34. (0.00061) RY*( 3) C 2 s( 0.00%)p 1.00( 1.49%)d65.94( 98.51%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1219 0.0000 0.6266 -0.7697 0.0000 0.0000 35. (0.00040) RY*( 4) C 2 s( 0.00%)p 1.00( 87.33%)d 0.15( 12.67%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9345 0.0000 0.1888 0.3017 0.0000 0.0000 36. (0.00023) RY*( 5) C 2 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1063 0.0161 0.0134 0.0119 0.0108 0.0000 0.0001 0.1720 0.0000 0.0001 0.0494 0.0359 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 1.64%)d60.13( 98.36%) 38. (0.00005) RY*( 7) C 2 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 39. (0.00001) RY*( 8) C 2 s( 6.80%)p 1.05( 7.12%)d12.66( 86.08%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 41. (0.00001) RY*(10) C 2 s( 41.08%)p 0.00( 0.03%)d 1.43( 58.89%) 42. (0.00482) RY*( 1) C 3 s( 0.43%)p99.99( 92.53%)d16.21( 7.04%) 0.0000 -0.0135 0.0634 0.0115 0.0035 0.1119 -0.0299 -0.9549 0.0000 0.0000 0.0606 0.0000 0.0000 0.2564 0.0305 43. (0.00273) RY*( 2) C 3 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 -0.0392 0.9845 -0.0046 0.1153 0.0000 0.0000 -0.1229 0.0000 0.0000 0.0288 0.0000 44. (0.00061) RY*( 3) C 3 s( 0.00%)p 1.00( 1.62%)d60.80( 98.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1269 0.0000 0.9894 0.0702 0.0000 0.0000 45. (0.00040) RY*( 4) C 3 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9338 0.0000 0.0953 0.3447 0.0000 0.0000 46. (0.00023) RY*( 5) C 3 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1068 -0.0024 -0.0018 0.0199 0.0171 0.0000 0.0000 -0.0392 0.0000 0.0000 -0.1745 0.0363 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.64%)d60.06( 98.36%) 48. (0.00005) RY*( 7) C 3 s( 55.05%)p 0.01( 0.29%)d 0.81( 44.65%) 49. (0.00001) RY*( 8) C 3 s( 6.74%)p 1.06( 7.12%)d12.78( 86.14%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 51. (0.00000) RY*(10) C 3 s( 41.20%)p 0.00( 0.03%)d 1.43( 58.77%) 52. (0.00483) RY*( 1) C 4 s( 0.43%)p99.99( 92.53%)d16.36( 7.04%) 0.0000 -0.0135 0.0632 0.0115 0.0277 0.8825 -0.0119 -0.3817 0.0000 0.0000 0.1918 0.0000 0.0000 -0.1807 0.0305 53. (0.00273) RY*( 2) C 4 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0001 0.0007 0.0000 0.0156 -0.3934 0.0362 -0.9098 0.0000 0.0000 -0.0868 0.0000 0.0000 -0.0914 0.0000 54. (0.00061) RY*( 3) C 4 s( 0.00%)p 1.00( 1.71%)d57.51( 98.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1304 0.0000 0.3508 0.9273 0.0000 0.0000 55. (0.00040) RY*( 4) C 4 s( 0.00%)p 1.00( 87.11%)d 0.15( 12.89%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9333 0.0000 -0.3590 0.0046 0.0000 0.0000 56. (0.00023) RY*( 5) C 4 s( 96.59%)p 0.00( 0.07%)d 0.03( 3.35%) 0.0000 0.0032 0.9770 0.1067 -0.0184 -0.0153 0.0081 0.0070 0.0000 0.0001 -0.1282 0.0000 0.0000 0.1252 0.0364 57. (0.00010) RY*( 6) C 4 s( 0.00%)p 1.00( 1.64%)d60.16( 98.36%) 58. (0.00005) RY*( 7) C 4 s( 55.19%)p 0.01( 0.29%)d 0.81( 44.52%) 59. (0.00001) RY*( 8) C 4 s( 6.72%)p 1.06( 7.12%)d12.83( 86.16%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 61. (0.00000) RY*(10) C 4 s( 41.10%)p 0.00( 0.03%)d 1.43( 58.87%) 62. (0.00483) RY*( 1) C 5 s( 0.43%)p99.99( 92.53%)d16.35( 7.04%) 0.0000 -0.0135 0.0632 0.0115 0.0242 0.7710 0.0180 0.5745 0.0000 0.0000 -0.2524 0.0000 0.0000 -0.0757 0.0305 63. (0.00273) RY*( 2) C 5 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0001 0.0009 0.0001 0.0235 -0.5922 -0.0317 0.7949 0.0000 0.0000 0.0368 0.0000 0.0000 -0.1206 0.0000 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.72%)d57.26( 98.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1307 0.0000 -0.5545 0.8218 0.0000 0.0000 65. (0.00040) RY*( 4) C 5 s( 0.00%)p 1.00( 87.11%)d 0.15( 12.89%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9333 0.0000 -0.3484 -0.0867 0.0000 0.0000 66. (0.00023) RY*( 5) C 5 s( 96.59%)p 0.00( 0.07%)d 0.03( 3.34%) 0.0000 0.0032 0.9770 0.1067 -0.0160 -0.0131 -0.0121 -0.0106 0.0000 0.0000 0.1707 0.0000 0.0000 0.0541 0.0363 67. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.63%)d60.17( 98.36%) 68. (0.00005) RY*( 7) C 5 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 69. (0.00001) RY*( 8) C 5 s( 6.73%)p 1.06( 7.12%)d12.79( 86.15%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 71. (0.00000) RY*(10) C 5 s( 41.15%)p 0.00( 0.03%)d 1.43( 58.82%) 72. (0.00483) RY*( 1) C 6 s( 0.43%)p99.99( 92.53%)d16.27( 7.03%) 0.0000 -0.0135 0.0633 0.0116 -0.0035 -0.1106 0.0300 0.9551 0.0000 0.0000 0.0605 0.0000 0.0000 0.2564 0.0306 73. (0.00273) RY*( 2) C 6 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0001 0.0008 0.0001 -0.0392 0.9846 -0.0045 0.1141 0.0000 0.0000 0.1226 0.0000 0.0000 -0.0293 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.71%)d57.43( 98.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1305 0.0000 0.9784 0.1600 0.0000 0.0000 75. (0.00040) RY*( 4) C 6 s( 0.00%)p 1.00( 87.12%)d 0.15( 12.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9334 0.0000 0.1756 -0.3129 0.0000 0.0000 76. (0.00023) RY*( 5) C 6 s( 96.61%)p 0.00( 0.07%)d 0.03( 3.32%) 0.0000 0.0032 0.9771 0.1066 0.0022 0.0013 -0.0199 -0.0171 0.0000 0.0000 -0.0429 0.0000 0.0000 -0.1735 0.0361 77. (0.00010) RY*( 6) C 6 s( 0.00%)p 1.00( 1.64%)d60.16( 98.36%) 78. (0.00005) RY*( 7) C 6 s( 55.04%)p 0.01( 0.29%)d 0.81( 44.66%) 79. (0.00001) RY*( 8) C 6 s( 6.75%)p 1.05( 7.12%)d12.77( 86.14%) 80. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.20%)d 7.93( 88.80%) 81. (0.00000) RY*(10) C 6 s( 41.20%)p 0.00( 0.03%)d 1.43( 58.77%) 82. (0.00083) RY*( 1) H 7 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0072 -0.0036 0.0000 83. (0.00012) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 84. (0.00006) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 85. (0.00001) RY*( 4) H 7 s( 0.06%)p99.99( 99.94%) 86. (0.00083) RY*( 1) H 8 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0060 0.0053 0.0000 87. (0.00012) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 88. (0.00006) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 89. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 90. (0.00083) RY*( 1) H 9 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0004 0.0080 0.0000 91. (0.00012) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 92. (0.00006) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 93. (0.00001) RY*( 4) H 9 s( 0.06%)p99.99( 99.94%) 94. (0.00083) RY*( 1) H 10 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0074 0.0029 0.0000 95. (0.00012) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 96. (0.00006) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 97. (0.00001) RY*( 4) H 10 s( 0.06%)p99.99( 99.94%) 98. (0.00083) RY*( 1) H 11 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0065 -0.0045 0.0000 99. (0.00012) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 100. (0.00006) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 101. (0.00001) RY*( 4) H 11 s( 0.06%)p99.99( 99.94%) 102. (0.00083) RY*( 1) H 12 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0021 -0.0077 0.0000 103. (0.00012) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 104. (0.00006) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 105. (0.00001) RY*( 4) H 12 s( 0.06%)p99.99( 99.94%) 106. (0.01574) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5933 0.0079 -0.0006 -0.0726 0.0296 0.8006 0.0199 0.0000 0.0000 0.0053 0.0000 0.0000 0.0157 0.0109 ( 50.00%) -0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5933 0.0079 -0.0006 0.1131 0.0334 -0.7959 -0.0126 0.0000 0.0000 0.0023 0.0000 0.0000 0.0164 0.0109 107. (0.01576) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0001 -0.5934 0.0079 -0.0006 -0.6323 0.0058 -0.4963 -0.0352 0.0000 0.0000 -0.0154 0.0000 0.0000 -0.0062 0.0109 ( 50.00%) -0.7071* C 6 s( 35.22%)p 1.84( 64.74%)d 0.00( 0.04%) 0.0001 -0.5934 0.0079 -0.0006 0.6571 0.0321 0.4630 -0.0157 0.0000 0.0000 -0.0163 0.0000 0.0000 -0.0033 0.0109 108. (0.33233) BD*( 2) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0133 0.0000 -0.0194 -0.0021 0.0000 0.0000 ( 50.00%) -0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0133 0.0000 0.0076 0.0180 0.0000 0.0000 109. (0.01228) BD*( 1) C 1 - H 7 ( 37.96%) 0.6161* C 1 s( 29.56%)p 2.38( 70.41%)d 0.00( 0.04%) -0.0003 0.5435 0.0127 -0.0010 -0.7703 0.0135 0.3324 -0.0058 0.0000 0.0000 -0.0121 0.0000 0.0000 0.0114 -0.0105 ( 62.04%) -0.7877* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0209 -0.0090 0.0000 110. (0.01575) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.7295 -0.0024 0.3378 0.0356 0.0000 0.0000 0.0110 0.0000 0.0000 -0.0124 0.0109 ( 50.00%) -0.7071* C 3 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0001 -0.5933 0.0079 -0.0006 0.7460 0.0276 -0.2995 0.0227 0.0000 0.0000 0.0131 0.0000 0.0000 -0.0102 0.0109 111. (0.33242) BD*( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0133 0.0000 -0.0193 -0.0024 0.0000 0.0000 ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0133 0.0000 0.0115 -0.0157 0.0000 0.0000 112. (0.01225) BD*( 1) C 2 - H 8 ( 37.96%) 0.6161* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 -0.6733 0.0118 -0.5004 0.0087 0.0000 0.0000 0.0159 0.0000 0.0000 0.0048 -0.0105 ( 62.04%) -0.7877* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0183 0.0136 0.0000 113. (0.01574) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.18%)p 1.84( 64.78%)d 0.00( 0.04%) -0.0001 0.5931 -0.0078 0.0006 0.6570 0.0321 0.4635 -0.0157 0.0000 0.0000 0.0163 0.0000 0.0000 0.0033 -0.0109 ( 50.00%) -0.7071* C 4 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5931 -0.0078 0.0006 -0.6326 0.0058 -0.4963 -0.0352 0.0000 0.0000 0.0154 0.0000 0.0000 0.0062 -0.0109 114. (0.01223) BD*( 1) C 3 - H 9 ( 37.96%) 0.6161* C 3 s( 29.58%)p 2.38( 70.38%)d 0.00( 0.04%) -0.0003 0.5438 0.0126 -0.0010 0.0975 -0.0018 -0.8331 0.0145 0.0000 0.0000 -0.0039 0.0000 0.0000 -0.0162 -0.0105 ( 62.04%) -0.7877* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0027 0.0226 0.0000 115. (0.01575) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.22%)p 1.84( 64.74%)d 0.00( 0.04%) 0.0001 -0.5934 0.0079 -0.0006 0.0724 -0.0296 -0.8005 -0.0200 0.0000 0.0000 0.0053 0.0000 0.0000 0.0157 0.0109 ( 50.00%) -0.7071* C 5 s( 35.22%)p 1.84( 64.74%)d 0.00( 0.04%) 0.0001 -0.5934 0.0079 -0.0006 -0.1136 -0.0334 0.7958 0.0126 0.0000 0.0000 0.0023 0.0000 0.0000 0.0164 0.0109 116. (0.33219) BD*( 2) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0133 0.0000 0.0118 -0.0156 0.0000 0.0000 ( 50.00%) -0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0133 0.0000 0.0079 0.0179 0.0000 0.0000 117. (0.01226) BD*( 1) C 4 - H 10 ( 37.96%) 0.6161* C 4 s( 29.56%)p 2.38( 70.40%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 -0.7701 0.0134 0.3328 -0.0058 0.0000 0.0000 0.0121 0.0000 0.0000 -0.0114 0.0105 ( 62.04%) -0.7876* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0209 -0.0090 0.0000 118. (0.01576) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.18%)p 1.84( 64.78%)d 0.00( 0.04%) 0.0001 -0.5931 0.0078 -0.0006 0.7298 0.0024 -0.3375 -0.0356 0.0000 0.0000 0.0110 0.0000 0.0000 -0.0124 0.0109 ( 50.00%) -0.7071* C 6 s( 35.18%)p 1.84( 64.79%)d 0.00( 0.04%) 0.0001 -0.5930 0.0078 -0.0006 -0.7461 -0.0276 0.2999 -0.0226 0.0000 0.0000 0.0131 0.0000 0.0000 -0.0102 0.0109 119. (0.01226) BD*( 1) C 5 - H 11 ( 37.96%) 0.6161* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 -0.6729 0.0117 -0.5009 0.0088 0.0000 0.0000 -0.0159 0.0000 0.0000 -0.0048 0.0105 ( 62.04%) -0.7876* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0183 0.0136 0.0000 120. (0.01225) BD*( 1) C 6 - H 12 ( 37.96%) 0.6161* C 6 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.0967 -0.0016 -0.8333 0.0145 0.0000 0.0000 0.0038 0.0000 0.0000 0.0162 0.0105 ( 62.04%) -0.7877* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0026 0.0226 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 276.6 90.0 273.0 3.6 90.0 100.3 3.6 2. BD ( 1) C 1 - C 6 90.0 36.7 90.0 40.3 3.7 90.0 213.0 3.7 3. BD ( 2) C 1 - C 6 90.0 36.7 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 336.6 90.0 333.0 3.7 90.0 160.3 3.7 6. BD ( 2) C 2 - C 3 90.0 336.6 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 36.7 90.0 33.0 3.6 90.0 220.3 3.6 10. BD ( 1) C 4 - C 5 90.0 96.6 90.0 93.0 3.7 90.0 280.3 3.7 11. BD ( 2) C 4 - C 5 90.0 96.6 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 156.6 90.0 153.0 3.6 90.0 340.3 3.6 108. BD*( 2) C 1 - C 6 90.0 36.7 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 336.6 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 96.6 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 42. RY*( 1) C 3 0.71 1.96 0.034 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 1.41 1.40 0.040 1. BD ( 1) C 1 - C 2 / 72. RY*( 1) C 6 0.71 1.96 0.034 1. BD ( 1) C 1 - C 2 / 73. RY*( 2) C 6 1.41 1.40 0.040 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 1 - C 6 2.50 1.27 0.050 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.032 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 2.49 1.27 0.050 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 8 1.13 1.17 0.032 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 9 2.32 1.17 0.047 1. BD ( 1) C 1 - C 2 /120. BD*( 1) C 6 - H 12 2.32 1.17 0.047 2. BD ( 1) C 1 - C 6 / 32. RY*( 1) C 2 0.72 1.96 0.034 2. BD ( 1) C 1 - C 6 / 33. RY*( 2) C 2 1.41 1.40 0.040 2. BD ( 1) C 1 - C 6 / 62. RY*( 1) C 5 0.72 1.96 0.034 2. BD ( 1) C 1 - C 6 / 63. RY*( 2) C 5 1.40 1.40 0.040 2. BD ( 1) C 1 - C 6 /106. BD*( 1) C 1 - C 2 2.50 1.27 0.050 2. BD ( 1) C 1 - C 6 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.033 2. BD ( 1) C 1 - C 6 /112. BD*( 1) C 2 - H 8 2.31 1.17 0.046 2. BD ( 1) C 1 - C 6 /118. BD*( 1) C 5 - C 6 2.49 1.27 0.050 2. BD ( 1) C 1 - C 6 /119. BD*( 1) C 5 - H 11 2.31 1.17 0.046 2. BD ( 1) C 1 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.033 3. BD ( 2) C 1 - C 6 / 35. RY*( 4) C 2 1.47 1.00 0.038 3. BD ( 2) C 1 - C 6 / 65. RY*( 4) C 5 1.48 1.00 0.038 3. BD ( 2) C 1 - C 6 /111. BD*( 2) C 2 - C 3 20.44 0.28 0.068 3. BD ( 2) C 1 - C 6 /116. BD*( 2) C 4 - C 5 20.39 0.28 0.068 4. BD ( 1) C 1 - H 7 / 32. RY*( 1) C 2 1.11 1.79 0.040 4. BD ( 1) C 1 - H 7 / 72. RY*( 1) C 6 1.11 1.79 0.040 4. BD ( 1) C 1 - H 7 /106. BD*( 1) C 1 - C 2 0.78 1.10 0.026 4. BD ( 1) C 1 - H 7 /107. BD*( 1) C 1 - C 6 0.78 1.10 0.026 4. BD ( 1) C 1 - H 7 /110. BD*( 1) C 2 - C 3 3.57 1.10 0.056 4. BD ( 1) C 1 - H 7 /118. BD*( 1) C 5 - C 6 3.57 1.10 0.056 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 0.72 1.96 0.034 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 1.41 1.40 0.040 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 0.72 1.96 0.034 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 1.40 1.40 0.040 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 2.49 1.27 0.050 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 7 2.31 1.17 0.046 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 8 1.13 1.17 0.032 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 2.49 1.27 0.050 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.033 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 4 - H 10 2.31 1.17 0.046 6. BD ( 2) C 2 - C 3 / 25. RY*( 4) C 1 1.48 1.00 0.038 6. BD ( 2) C 2 - C 3 / 55. RY*( 4) C 4 1.48 1.00 0.038 6. BD ( 2) C 2 - C 3 /108. BD*( 2) C 1 - C 6 20.44 0.28 0.068 6. BD ( 2) C 2 - C 3 /116. BD*( 2) C 4 - C 5 20.40 0.28 0.068 7. BD ( 1) C 2 - H 8 / 22. RY*( 1) C 1 1.11 1.79 0.040 7. BD ( 1) C 2 - H 8 / 42. RY*( 1) C 3 1.11 1.79 0.040 7. BD ( 1) C 2 - H 8 /106. BD*( 1) C 1 - C 2 0.78 1.10 0.026 7. BD ( 1) C 2 - H 8 /107. BD*( 1) C 1 - C 6 3.57 1.10 0.056 7. BD ( 1) C 2 - H 8 /110. BD*( 1) C 2 - C 3 0.78 1.10 0.026 7. BD ( 1) C 2 - H 8 /113. BD*( 1) C 3 - C 4 3.55 1.10 0.056 8. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.71 1.96 0.034 8. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.41 1.40 0.040 8. BD ( 1) C 3 - C 4 / 62. RY*( 1) C 5 0.71 1.96 0.033 8. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 5 1.41 1.40 0.040 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - C 3 2.49 1.27 0.050 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 8 2.32 1.17 0.047 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.032 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 2.50 1.27 0.050 8. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - H 10 1.13 1.17 0.032 8. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 11 2.32 1.17 0.047 9. BD ( 1) C 3 - H 9 / 32. RY*( 1) C 2 1.11 1.79 0.040 9. BD ( 1) C 3 - H 9 / 52. RY*( 1) C 4 1.11 1.79 0.040 9. BD ( 1) C 3 - H 9 /106. BD*( 1) C 1 - C 2 3.55 1.10 0.056 9. BD ( 1) C 3 - H 9 /110. BD*( 1) C 2 - C 3 0.78 1.10 0.026 9. BD ( 1) C 3 - H 9 /113. BD*( 1) C 3 - C 4 0.78 1.10 0.026 9. BD ( 1) C 3 - H 9 /115. BD*( 1) C 4 - C 5 3.56 1.10 0.056 10. BD ( 1) C 4 - C 5 / 42. RY*( 1) C 3 0.72 1.96 0.034 10. BD ( 1) C 4 - C 5 / 43. RY*( 2) C 3 1.41 1.40 0.040 10. BD ( 1) C 4 - C 5 / 72. RY*( 1) C 6 0.72 1.96 0.034 10. BD ( 1) C 4 - C 5 / 73. RY*( 2) C 6 1.41 1.40 0.040 10. BD ( 1) C 4 - C 5 /113. BD*( 1) C 3 - C 4 2.50 1.27 0.050 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 9 2.30 1.17 0.046 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 10 1.13 1.17 0.033 10. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - C 6 2.49 1.27 0.050 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.033 10. BD ( 1) C 4 - C 5 /120. BD*( 1) C 6 - H 12 2.30 1.17 0.046 11. BD ( 2) C 4 - C 5 / 45. RY*( 4) C 3 1.48 1.00 0.038 11. BD ( 2) C 4 - C 5 / 75. RY*( 4) C 6 1.48 1.00 0.038 11. BD ( 2) C 4 - C 5 /108. BD*( 2) C 1 - C 6 20.39 0.28 0.068 11. BD ( 2) C 4 - C 5 /111. BD*( 2) C 2 - C 3 20.40 0.28 0.068 12. BD ( 1) C 4 - H 10 / 42. RY*( 1) C 3 1.11 1.79 0.040 12. BD ( 1) C 4 - H 10 / 62. RY*( 1) C 5 1.11 1.79 0.040 12. BD ( 1) C 4 - H 10 /110. BD*( 1) C 2 - C 3 3.56 1.10 0.056 12. BD ( 1) C 4 - H 10 /113. BD*( 1) C 3 - C 4 0.77 1.10 0.026 12. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 0.78 1.10 0.026 12. BD ( 1) C 4 - H 10 /118. BD*( 1) C 5 - C 6 3.57 1.10 0.056 13. BD ( 1) C 5 - C 6 / 22. RY*( 1) C 1 0.71 1.96 0.034 13. BD ( 1) C 5 - C 6 / 23. RY*( 2) C 1 1.41 1.40 0.040 13. BD ( 1) C 5 - C 6 / 52. RY*( 1) C 4 0.71 1.96 0.034 13. BD ( 1) C 5 - C 6 / 53. RY*( 2) C 4 1.41 1.40 0.040 13. BD ( 1) C 5 - C 6 /107. BD*( 1) C 1 - C 6 2.49 1.27 0.050 13. BD ( 1) C 5 - C 6 /109. BD*( 1) C 1 - H 7 2.32 1.17 0.047 13. BD ( 1) C 5 - C 6 /115. BD*( 1) C 4 - C 5 2.50 1.27 0.050 13. BD ( 1) C 5 - C 6 /117. BD*( 1) C 4 - H 10 2.32 1.17 0.047 13. BD ( 1) C 5 - C 6 /119. BD*( 1) C 5 - H 11 1.12 1.17 0.032 13. BD ( 1) C 5 - C 6 /120. BD*( 1) C 6 - H 12 1.12 1.17 0.032 14. BD ( 1) C 5 - H 11 / 52. RY*( 1) C 4 1.11 1.79 0.040 14. BD ( 1) C 5 - H 11 / 72. RY*( 1) C 6 1.11 1.79 0.040 14. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 6 3.56 1.10 0.056 14. BD ( 1) C 5 - H 11 /113. BD*( 1) C 3 - C 4 3.57 1.10 0.056 14. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 0.78 1.10 0.026 14. BD ( 1) C 5 - H 11 /118. BD*( 1) C 5 - C 6 0.77 1.10 0.026 15. BD ( 1) C 6 - H 12 / 22. RY*( 1) C 1 1.11 1.79 0.040 15. BD ( 1) C 6 - H 12 / 62. RY*( 1) C 5 1.11 1.79 0.040 15. BD ( 1) C 6 - H 12 /106. BD*( 1) C 1 - C 2 3.56 1.10 0.056 15. BD ( 1) C 6 - H 12 /107. BD*( 1) C 1 - C 6 0.78 1.10 0.026 15. BD ( 1) C 6 - H 12 /115. BD*( 1) C 4 - C 5 3.56 1.10 0.056 15. BD ( 1) C 6 - H 12 /118. BD*( 1) C 5 - C 6 0.77 1.10 0.026 16. CR ( 1) C 1 / 33. RY*( 2) C 2 1.62 10.76 0.118 16. CR ( 1) C 1 / 73. RY*( 2) C 6 1.62 10.76 0.118 16. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 16. CR ( 1) C 1 /112. BD*( 1) C 2 - H 8 0.66 10.53 0.075 16. CR ( 1) C 1 /118. BD*( 1) C 5 - C 6 0.72 10.63 0.078 16. CR ( 1) C 1 /120. BD*( 1) C 6 - H 12 0.67 10.53 0.075 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.62 10.76 0.118 17. CR ( 1) C 2 / 43. RY*( 2) C 3 1.62 10.76 0.118 17. CR ( 1) C 2 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.078 17. CR ( 1) C 2 /109. BD*( 1) C 1 - H 7 0.66 10.53 0.075 17. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.078 17. CR ( 1) C 2 /114. BD*( 1) C 3 - H 9 0.67 10.53 0.075 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.62 10.76 0.118 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.62 10.76 0.118 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 18. CR ( 1) C 3 /112. BD*( 1) C 2 - H 8 0.67 10.53 0.075 18. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 18. CR ( 1) C 3 /117. BD*( 1) C 4 - H 10 0.66 10.53 0.075 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.62 10.76 0.118 19. CR ( 1) C 4 / 63. RY*( 2) C 5 1.62 10.76 0.118 19. CR ( 1) C 4 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 19. CR ( 1) C 4 /114. BD*( 1) C 3 - H 9 0.66 10.53 0.075 19. CR ( 1) C 4 /118. BD*( 1) C 5 - C 6 0.72 10.63 0.078 19. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.67 10.53 0.075 20. CR ( 1) C 5 / 53. RY*( 2) C 4 1.62 10.76 0.118 20. CR ( 1) C 5 / 73. RY*( 2) C 6 1.62 10.76 0.118 20. CR ( 1) C 5 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.078 20. CR ( 1) C 5 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.078 20. CR ( 1) C 5 /117. BD*( 1) C 4 - H 10 0.67 10.53 0.075 20. CR ( 1) C 5 /120. BD*( 1) C 6 - H 12 0.66 10.53 0.075 21. CR ( 1) C 6 / 23. RY*( 2) C 1 1.62 10.76 0.118 21. CR ( 1) C 6 / 63. RY*( 2) C 5 1.62 10.76 0.118 21. CR ( 1) C 6 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 21. CR ( 1) C 6 /109. BD*( 1) C 1 - H 7 0.67 10.53 0.075 21. CR ( 1) C 6 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 21. CR ( 1) C 6 /119. BD*( 1) C 5 - H 11 0.66 10.53 0.075 108. BD*( 2) C 1 - C 6 / 25. RY*( 4) C 1 1.71 0.72 0.077 108. BD*( 2) C 1 - C 6 / 75. RY*( 4) C 6 1.69 0.72 0.076 111. BD*( 2) C 2 - C 3 / 35. RY*( 4) C 2 1.72 0.72 0.077 111. BD*( 2) C 2 - C 3 / 45. RY*( 4) C 3 1.70 0.72 0.077 116. BD*( 2) C 4 - C 5 / 55. RY*( 4) C 4 1.69 0.72 0.077 116. BD*( 2) C 4 - C 5 / 65. RY*( 4) C 5 1.69 0.72 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H6) 1. BD ( 1) C 1 - C 2 1.98096 -0.68200 107(g),110(g),120(v),114(v) 73(v),43(v),112(g),109(g) 42(v),72(v) 2. BD ( 1) C 1 - C 6 1.98099 -0.68217 106(g),118(g),112(v),119(v) 33(v),63(v),120(g),109(g) 62(v),32(v) 3. BD ( 2) C 1 - C 6 1.66543 -0.23797 111(v),116(v),65(v),35(v) 4. BD ( 1) C 1 - H 7 1.98303 -0.51217 110(v),118(v),72(v),32(v) 107(g),106(g) 5. BD ( 1) C 2 - C 3 1.98099 -0.68183 106(g),113(g),109(v),117(v) 23(v),53(v),114(g),112(g) 22(v),52(v) 6. BD ( 2) C 2 - C 3 1.66531 -0.23789 108(v),116(v),55(v),25(v) 7. BD ( 1) C 2 - H 8 1.98306 -0.51228 107(v),113(v),22(v),42(v) 106(g),110(g) 8. BD ( 1) C 3 - C 4 1.98096 -0.68166 115(g),110(g),119(v),112(v) 63(v),33(v),117(g),114(g) 32(v),62(v) 9. BD ( 1) C 3 - H 9 1.98309 -0.51235 115(v),106(v),32(v),52(v) 110(g),113(g) 10. BD ( 1) C 4 - C 5 1.98100 -0.68225 113(g),118(g),120(v),114(v) 43(v),73(v),117(g),119(g) 72(v),42(v) 11. BD ( 2) C 4 - C 5 1.66552 -0.23800 111(v),108(v),75(v),45(v) 12. BD ( 1) C 4 - H 10 1.98305 -0.51222 118(v),110(v),62(v),42(v) 115(g),113(g) 13. BD ( 1) C 5 - C 6 1.98095 -0.68159 115(g),107(g),117(v),109(v) 53(v),23(v),119(g),120(g) 22(v),52(v) 14. BD ( 1) C 5 - H 11 1.98306 -0.51224 113(v),107(v),52(v),72(v) 115(g),118(g) 15. BD ( 1) C 6 - H 12 1.98307 -0.51225 106(v),115(v),22(v),62(v) 107(g),118(g) 16. CR ( 1) C 1 1.99911 -10.04060 33(v),73(v),110(v),118(v) 120(v),112(v) 17. CR ( 1) C 2 1.99911 -10.04070 23(v),43(v),107(v),113(v) 114(v),109(v) 18. CR ( 1) C 3 1.99911 -10.04077 53(v),33(v),115(v),106(v) 112(v),117(v) 19. CR ( 1) C 4 1.99911 -10.04063 63(v),43(v),118(v),110(v) 119(v),114(v) 20. CR ( 1) C 5 1.99911 -10.04065 53(v),73(v),113(v),107(v) 117(v),120(v) 21. CR ( 1) C 6 1.99911 -10.04070 23(v),63(v),106(v),115(v) 109(v),119(v) 22. RY*( 1) C 1 0.00483 1.27854 23. RY*( 2) C 1 0.00273 0.71502 24. RY*( 3) C 1 0.00061 1.93101 25. RY*( 4) C 1 0.00040 0.76509 26. RY*( 5) C 1 0.00023 1.11077 27. RY*( 6) C 1 0.00010 2.42542 28. RY*( 7) C 1 0.00005 3.50460 29. RY*( 8) C 1 0.00001 2.43551 30. RY*( 9) C 1 0.00000 1.79024 31. RY*( 10) C 1 0.00001 2.98637 32. RY*( 1) C 2 0.00482 1.27852 33. RY*( 2) C 2 0.00273 0.71497 34. RY*( 3) C 2 0.00061 1.93192 35. RY*( 4) C 2 0.00040 0.76389 36. RY*( 5) C 2 0.00023 1.11047 37. RY*( 6) C 2 0.00010 2.42529 38. RY*( 7) C 2 0.00005 3.50291 39. RY*( 8) C 2 0.00001 2.43690 40. RY*( 9) C 2 0.00000 1.79034 41. RY*( 10) C 2 0.00001 2.98666 42. RY*( 1) C 3 0.00482 1.27837 43. RY*( 2) C 3 0.00273 0.71499 44. RY*( 3) C 3 0.00061 1.93007 45. RY*( 4) C 3 0.00040 0.76554 46. RY*( 5) C 3 0.00023 1.10973 47. RY*( 6) C 3 0.00010 2.42512 48. RY*( 7) C 3 0.00005 3.50176 49. RY*( 8) C 3 0.00001 2.43628 50. RY*( 9) C 3 0.00000 1.79037 51. RY*( 10) C 3 0.00000 2.98886 52. RY*( 1) C 4 0.00483 1.27840 53. RY*( 2) C 4 0.00273 0.71505 54. RY*( 3) C 4 0.00061 1.92913 55. RY*( 4) C 4 0.00040 0.76693 56. RY*( 5) C 4 0.00023 1.11004 57. RY*( 6) C 4 0.00010 2.42530 58. RY*( 7) C 4 0.00005 3.50484 59. RY*( 8) C 4 0.00001 2.43534 60. RY*( 9) C 4 0.00000 1.79019 61. RY*( 10) C 4 0.00000 2.98673 62. RY*( 1) C 5 0.00483 1.27839 63. RY*( 2) C 5 0.00273 0.71498 64. RY*( 3) C 5 0.00061 1.92899 65. RY*( 4) C 5 0.00040 0.76689 66. RY*( 5) C 5 0.00023 1.11004 67. RY*( 6) C 5 0.00010 2.42533 68. RY*( 7) C 5 0.00005 3.50341 69. RY*( 8) C 5 0.00001 2.43587 70. RY*( 9) C 5 0.00000 1.79035 71. RY*( 10) C 5 0.00000 2.98766 72. RY*( 1) C 6 0.00483 1.27837 73. RY*( 2) C 6 0.00273 0.71496 74. RY*( 3) C 6 0.00061 1.92898 75. RY*( 4) C 6 0.00040 0.76673 76. RY*( 5) C 6 0.00023 1.11006 77. RY*( 6) C 6 0.00010 2.42528 78. RY*( 7) C 6 0.00005 3.50173 79. RY*( 8) C 6 0.00001 2.43646 80. RY*( 9) C 6 0.00000 1.79041 81. RY*( 10) C 6 0.00000 2.98866 82. RY*( 1) H 7 0.00083 0.57395 83. RY*( 2) H 7 0.00012 2.23633 84. RY*( 3) H 7 0.00006 2.54046 85. RY*( 4) H 7 0.00001 3.02141 86. RY*( 1) H 8 0.00083 0.57382 87. RY*( 2) H 8 0.00012 2.23637 88. RY*( 3) H 8 0.00006 2.54039 89. RY*( 4) H 8 0.00001 3.02162 90. RY*( 1) H 9 0.00083 0.57370 91. RY*( 2) H 9 0.00012 2.23639 92. RY*( 3) H 9 0.00006 2.54036 93. RY*( 4) H 9 0.00001 3.02177 94. RY*( 1) H 10 0.00083 0.57388 95. RY*( 2) H 10 0.00012 2.23634 96. RY*( 3) H 10 0.00006 2.54044 97. RY*( 4) H 10 0.00001 3.02151 98. RY*( 1) H 11 0.00083 0.57386 99. RY*( 2) H 11 0.00012 2.23634 100. RY*( 3) H 11 0.00006 2.54043 101. RY*( 4) H 11 0.00001 3.02150 102. RY*( 1) H 12 0.00083 0.57384 103. RY*( 2) H 12 0.00012 2.23632 104. RY*( 3) H 12 0.00006 2.54038 105. RY*( 4) H 12 0.00001 3.02145 106. BD*( 1) C 1 - C 2 0.01574 0.58823 107. BD*( 1) C 1 - C 6 0.01576 0.58843 108. BD*( 2) C 1 - C 6 0.33233 0.04295 116(v),111(v),25(g),75(g) 109. BD*( 1) C 1 - H 7 0.01228 0.48590 110. BD*( 1) C 2 - C 3 0.01575 0.58776 111. BD*( 2) C 2 - C 3 0.33242 0.04280 108(v),116(v),35(g),45(g) 112. BD*( 1) C 2 - H 8 0.01225 0.48610 113. BD*( 1) C 3 - C 4 0.01574 0.58760 114. BD*( 1) C 3 - H 9 0.01223 0.48625 115. BD*( 1) C 4 - C 5 0.01575 0.58863 116. BD*( 2) C 4 - C 5 0.33219 0.04299 108(v),111(v),55(g),65(g) 117. BD*( 1) C 4 - H 10 0.01226 0.48599 118. BD*( 1) C 5 - C 6 0.01576 0.58752 119. BD*( 1) C 5 - H 11 0.01226 0.48599 120. BD*( 1) C 6 - H 12 0.01225 0.48596 ------------------------------- Total Lewis 40.77508 ( 97.0835%) Valence non-Lewis 1.16497 ( 2.7737%) Rydberg non-Lewis 0.05994 ( 0.1427%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -19.0050 -15.9792 -0.0010 -0.0008 -0.0005 5.2394 Low frequencies --- 414.1209 414.7278 620.8903 Diagonal vibrational polarizability: 0.2794672 0.2796646 4.1356290 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 A A A Frequencies -- 414.1209 414.7278 620.8897 Red. masses -- 2.9478 2.9460 6.0750 Frc consts -- 0.2979 0.2985 1.3798 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.24 0.00 0.00 0.06 -0.25 0.20 0.00 2 6 0.00 0.00 -0.17 0.00 0.00 0.18 0.21 0.25 0.00 3 6 0.00 0.00 -0.07 0.00 0.00 -0.23 0.15 0.01 0.00 4 6 0.00 0.00 0.24 0.00 0.00 0.06 0.25 -0.20 0.00 5 6 0.00 0.00 -0.17 0.00 0.00 0.18 -0.21 -0.25 0.00 6 6 0.00 0.00 -0.07 0.00 0.00 -0.23 -0.15 -0.01 0.00 7 1 0.00 0.00 0.51 0.00 0.00 0.12 -0.33 0.02 0.00 8 1 0.00 0.00 -0.36 0.00 0.00 0.38 0.32 0.10 0.00 9 1 0.00 0.00 -0.15 0.00 0.00 -0.50 -0.22 -0.03 0.00 10 1 0.00 0.00 0.51 0.00 0.00 0.12 0.33 -0.02 0.00 11 1 0.00 0.00 -0.36 0.00 0.00 0.38 -0.32 -0.10 0.00 12 1 0.00 0.00 -0.15 0.00 0.00 -0.50 0.22 0.03 0.00 4 5 6 A A A Frequencies -- 620.9709 695.0169 718.3590 Red. masses -- 6.0758 1.0848 3.8804 Frc consts -- 1.3804 0.3087 1.1798 IR Inten -- 0.0000 74.2332 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.05 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 -0.22 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 -0.04 0.36 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 0.22 0.05 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 0.22 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 0.04 -0.36 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 -0.09 0.25 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 -0.02 -0.26 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 -0.04 0.36 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 0.09 -0.25 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 0.02 0.26 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 0.04 -0.36 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 A A A Frequencies -- 865.3687 865.6161 974.7435 Red. masses -- 1.2476 1.2476 1.3581 Frc consts -- 0.5505 0.5508 0.7602 IR Inten -- 0.0001 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 -0.10 2 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.08 3 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.02 4 6 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.10 5 6 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.08 6 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.02 7 1 0.00 0.00 0.57 0.00 0.00 0.01 0.00 0.00 0.54 8 1 0.00 0.00 0.30 0.00 0.00 -0.49 0.00 0.00 -0.42 9 1 0.00 0.00 -0.28 0.00 0.00 -0.50 0.00 0.00 -0.12 10 1 0.00 0.00 -0.57 0.00 0.00 -0.01 0.00 0.00 0.54 11 1 0.00 0.00 -0.29 0.00 0.00 0.49 0.00 0.00 -0.42 12 1 0.00 0.00 0.28 0.00 0.00 0.50 0.00 0.00 -0.12 10 11 12 A A A Frequencies -- 974.7707 1013.4149 1017.7533 Red. masses -- 1.3585 1.2227 6.5560 Frc consts -- 0.7605 0.7399 4.0010 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 -0.03 0.00 0.00 -0.06 0.27 -0.12 0.00 2 6 0.00 0.00 -0.07 0.00 0.00 0.06 -0.23 -0.17 0.00 3 6 0.00 0.00 0.10 0.00 0.00 -0.06 -0.03 0.29 0.00 4 6 0.00 0.00 -0.03 0.00 0.00 0.06 0.27 -0.12 0.00 5 6 0.00 0.00 -0.07 0.00 0.00 -0.06 -0.23 -0.17 0.00 6 6 0.00 0.00 0.10 0.00 0.00 0.06 -0.03 0.29 0.00 7 1 0.00 0.00 0.17 0.00 0.00 0.41 0.26 -0.11 0.00 8 1 0.00 0.00 0.39 0.00 0.00 -0.40 -0.23 -0.17 0.00 9 1 0.00 0.00 -0.56 0.00 0.00 0.40 -0.04 0.28 0.00 10 1 0.00 0.00 0.17 0.00 0.00 -0.40 0.27 -0.11 0.00 11 1 0.00 0.00 0.38 0.00 0.00 0.41 -0.23 -0.17 0.00 12 1 0.00 0.00 -0.55 0.00 0.00 -0.41 -0.03 0.28 0.00 13 14 15 A A A Frequencies -- 1019.6269 1065.9055 1066.7944 Red. masses -- 6.0146 1.6882 1.6866 Frc consts -- 3.6842 1.1301 1.1309 IR Inten -- 0.0000 3.3882 3.3880 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.11 0.00 -0.08 -0.05 0.00 0.08 -0.08 0.00 2 6 0.22 0.16 0.00 0.09 -0.02 0.00 0.05 0.09 0.00 3 6 -0.03 0.27 0.00 -0.02 0.12 0.00 -0.08 -0.02 0.00 4 6 -0.25 0.11 0.00 -0.08 -0.05 0.00 0.08 -0.07 0.00 5 6 -0.22 -0.16 0.00 0.09 -0.02 0.00 0.05 0.09 0.00 6 6 0.03 -0.27 0.00 -0.02 0.12 0.00 -0.08 -0.02 0.00 7 1 0.28 -0.12 0.00 -0.24 -0.42 0.00 0.01 -0.27 0.00 8 1 0.24 0.18 0.00 0.33 -0.33 0.00 -0.09 0.30 0.00 9 1 -0.04 0.30 0.00 -0.05 0.12 0.00 -0.54 -0.07 0.00 10 1 -0.28 0.12 0.00 -0.24 -0.42 0.00 0.01 -0.27 0.00 11 1 -0.24 -0.18 0.00 0.33 -0.32 0.00 -0.09 0.30 0.00 12 1 0.04 -0.30 0.00 -0.05 0.12 0.00 -0.54 -0.07 0.00 16 17 18 A A A Frequencies -- 1179.7286 1202.4490 1202.6658 Red. masses -- 1.0810 1.1351 1.1340 Frc consts -- 0.8864 0.9670 0.9664 IR Inten -- 0.0000 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.00 0.01 0.00 0.02 0.06 0.00 2 6 0.02 -0.03 0.00 -0.03 0.04 0.00 0.03 -0.03 0.00 3 6 -0.03 0.00 0.00 0.06 0.01 0.00 0.02 0.00 0.00 4 6 0.01 0.03 0.00 0.00 -0.01 0.00 -0.02 -0.06 0.00 5 6 0.02 -0.03 0.00 0.03 -0.04 0.00 -0.03 0.03 0.00 6 6 -0.03 0.00 0.00 -0.06 -0.01 0.00 -0.02 0.00 0.00 7 1 0.16 0.37 0.00 0.04 0.10 0.00 0.22 0.52 0.00 8 1 0.24 -0.33 0.00 -0.26 0.35 0.00 0.22 -0.30 0.00 9 1 -0.41 -0.05 0.00 0.53 0.06 0.00 0.19 0.02 0.00 10 1 0.16 0.38 0.00 -0.04 -0.10 0.00 -0.22 -0.52 0.00 11 1 0.24 -0.32 0.00 0.26 -0.35 0.00 -0.22 0.30 0.00 12 1 -0.40 -0.05 0.00 -0.54 -0.06 0.00 -0.19 -0.02 0.00 19 20 21 A A A Frequencies -- 1355.6196 1380.6253 1524.0240 Red. masses -- 6.6445 1.2476 2.0325 Frc consts -- 7.1943 1.4011 2.7814 IR Inten -- 0.0003 0.0000 6.6262 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.27 0.00 0.02 0.06 0.00 0.09 0.10 0.00 2 6 0.18 -0.23 0.00 -0.04 0.05 0.00 -0.11 0.07 0.00 3 6 -0.29 -0.03 0.00 -0.06 -0.01 0.00 0.01 -0.09 0.00 4 6 0.12 0.27 0.00 -0.02 -0.06 0.00 0.09 0.10 0.00 5 6 0.17 -0.24 0.00 0.04 -0.05 0.00 -0.12 0.07 0.00 6 6 -0.29 -0.03 0.00 0.06 0.01 0.00 0.01 -0.09 0.00 7 1 -0.11 -0.26 0.00 -0.16 -0.37 0.00 -0.13 -0.45 0.00 8 1 -0.17 0.23 0.00 0.24 -0.32 0.00 0.23 -0.41 0.00 9 1 0.29 0.03 0.00 0.40 0.05 0.00 0.01 -0.12 0.00 10 1 -0.11 -0.26 0.00 0.16 0.37 0.00 -0.13 -0.45 0.00 11 1 -0.17 0.23 0.00 -0.24 0.32 0.00 0.23 -0.41 0.00 12 1 0.29 0.03 0.00 -0.40 -0.05 0.00 0.01 -0.12 0.00 22 23 24 A A A Frequencies -- 1524.7381 1651.9913 1653.3804 Red. masses -- 2.0347 5.3742 5.3978 Frc consts -- 2.7870 8.6413 8.6939 IR Inten -- 6.5977 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 0.00 0.16 0.00 0.00 0.10 0.31 0.00 2 6 -0.02 -0.11 0.00 -0.23 0.14 0.00 0.04 -0.24 0.00 3 6 0.15 0.02 0.00 0.32 -0.01 0.00 0.09 0.15 0.00 4 6 -0.05 0.10 0.00 -0.16 0.00 0.00 -0.10 -0.31 0.00 5 6 -0.02 -0.11 0.00 0.23 -0.14 0.00 -0.04 0.24 0.00 6 6 0.15 0.02 0.00 -0.32 0.01 0.00 -0.09 -0.15 0.00 7 1 -0.20 -0.20 0.00 0.12 -0.14 0.00 -0.19 -0.36 0.00 8 1 -0.24 0.16 0.00 0.10 -0.32 0.00 -0.26 0.14 0.00 9 1 -0.53 -0.06 0.00 -0.38 -0.10 0.00 -0.15 0.14 0.00 10 1 -0.20 -0.20 0.00 -0.12 0.13 0.00 0.19 0.36 0.00 11 1 -0.24 0.16 0.00 -0.10 0.32 0.00 0.27 -0.14 0.00 12 1 -0.53 -0.06 0.00 0.38 0.10 0.00 0.16 -0.14 0.00 25 26 27 A A A Frequencies -- 3172.0740 3181.3546 3182.0084 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4227 6.4852 6.4881 IR Inten -- 0.0133 0.0151 0.0420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 2 6 0.03 0.02 0.00 -0.03 -0.02 0.00 0.02 0.02 0.00 3 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 4 6 -0.03 0.01 0.00 -0.04 0.02 0.00 -0.02 0.01 0.00 5 6 0.03 0.02 0.00 0.03 0.02 0.00 -0.02 -0.02 0.00 6 6 0.00 -0.04 0.00 0.00 0.00 0.00 -0.01 0.05 0.00 7 1 0.39 -0.17 0.00 -0.48 0.21 0.00 -0.22 0.10 0.00 8 1 -0.32 -0.23 0.00 0.38 0.28 0.00 -0.28 -0.21 0.00 9 1 -0.04 0.36 0.00 -0.01 0.03 0.00 -0.07 0.57 0.00 10 1 0.37 -0.16 0.00 0.46 -0.20 0.00 0.27 -0.12 0.00 11 1 -0.34 -0.25 0.00 -0.39 -0.29 0.00 0.23 0.18 0.00 12 1 -0.05 0.42 0.00 0.01 -0.03 0.00 0.06 -0.56 0.00 28 29 30 A A A Frequencies -- 3197.1123 3197.6149 3207.9873 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.5964 6.5983 6.6680 IR Inten -- 46.6814 46.4370 0.1114 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 2 6 0.04 0.03 0.00 0.02 0.01 0.00 -0.03 -0.02 0.00 3 6 0.00 0.00 0.00 -0.01 0.05 0.00 0.00 -0.04 0.00 4 6 0.04 -0.02 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 5 6 0.03 0.03 0.00 0.02 0.01 0.00 0.03 0.02 0.00 6 6 0.00 0.00 0.00 -0.01 0.05 0.00 0.00 0.04 0.00 7 1 -0.45 0.20 0.00 0.28 -0.12 0.00 0.36 -0.15 0.00 8 1 -0.40 -0.30 0.00 -0.21 -0.15 0.00 0.33 0.25 0.00 9 1 0.00 0.00 0.00 0.07 -0.57 0.00 -0.05 0.44 0.00 10 1 -0.46 0.20 0.00 0.23 -0.10 0.00 -0.38 0.16 0.00 11 1 -0.39 -0.29 0.00 -0.25 -0.18 0.00 -0.31 -0.23 0.00 12 1 0.00 0.00 0.00 0.07 -0.58 0.00 0.04 -0.38 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 78.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 317.17191 317.21191 634.38383 X 0.99954 -0.03025 -0.00001 Y 0.03025 0.99954 0.00001 Z 0.00001 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27308 0.27305 0.13653 Rotational constants (GHZ): 5.69010 5.68939 2.84487 Zero-point vibrational energy 264144.1 (Joules/Mol) 63.13197 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 595.83 596.70 893.32 893.44 999.97 (Kelvin) 1033.56 1245.07 1245.43 1402.44 1402.48 1458.08 1464.32 1467.01 1533.60 1534.88 1697.36 1730.05 1730.37 1950.43 1986.41 2192.73 2193.76 2376.84 2378.84 4563.90 4577.25 4578.19 4599.93 4600.65 4615.57 Zero-point correction= 0.100607 (Hartree/Particle) Thermal correction to Energy= 0.104996 Thermal correction to Enthalpy= 0.105940 Thermal correction to Gibbs Free Energy= 0.073145 Sum of electronic and zero-point Energies= -232.157587 Sum of electronic and thermal Energies= -232.153199 Sum of electronic and thermal Enthalpies= -232.152255 Sum of electronic and thermal Free Energies= -232.185049 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.886 17.140 69.022 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.660 Vibrational 64.108 11.179 4.383 Vibration 1 0.778 1.440 0.912 Vibration 2 0.778 1.438 0.910 Q Log10(Q) Ln(Q) Total Bot 0.226785D-33 -33.644385 -77.469059 Total V=0 0.428166D+13 12.631612 29.085362 Vib (Bot) 0.925298D-46 -46.033718 -105.996554 Vib (Bot) 1 0.425903D+00 -0.370690 -0.853545 Vib (Bot) 2 0.425084D+00 -0.371525 -0.855467 Vib (V=0) 0.174694D+01 0.242279 0.557867 Vib (V=0) 1 0.115681D+01 0.063260 0.145662 Vib (V=0) 2 0.115627D+01 0.063061 0.145204 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.904367D+05 4.956345 11.412405 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000326825 -0.000151709 -0.000006349 2 6 0.000186172 0.000250198 -0.000000592 3 6 0.000061154 -0.000251893 0.000003497 4 6 -0.000009798 0.000431256 0.000000474 5 6 -0.000195540 -0.000366515 -0.000000522 6 6 0.000436700 -0.000098529 -0.000000974 7 1 0.000081645 -0.000016255 0.000004373 8 1 0.000040703 0.000061083 -0.000000641 9 1 -0.000137610 0.000058297 -0.000000303 10 1 -0.000014427 -0.000066287 -0.000000505 11 1 0.000000382 0.000067938 0.000000357 12 1 -0.000122555 0.000082415 0.000001185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436700 RMS 0.000159783 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 --- 0.01481 0.01484 0.02889 0.03258 0.05072 Eigenvalues --- 0.05073 0.05403 0.06385 0.06393 0.07748 Eigenvalues --- 0.07757 0.10391 0.10393 0.17869 0.19003 Eigenvalues --- 0.19049 0.19073 0.19737 0.28171 0.39373 Eigenvalues --- 0.39386 0.67980 0.68010 0.81988 0.94998 Eigenvalues --- 1.03705 1.11172 1.11269 1.28907 1.29157 Angle between quadratic step and forces= 64.56 degrees. Linear search not attempted -- first point. TrRot= 0.000085 -0.000048 -0.000009 0.000001 -0.000002 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.42260 -0.00033 0.00000 -0.00033 -0.00024 -2.42284 Y1 -1.04500 -0.00015 0.00000 -0.00019 -0.00025 -1.04525 Z1 0.00004 -0.00001 0.00000 -0.00004 -0.00005 -0.00001 X2 -2.11676 0.00019 0.00000 0.00034 0.00042 -2.11634 Y2 1.57556 0.00025 0.00000 0.00004 -0.00002 1.57554 Z2 0.00003 0.00000 0.00000 -0.00003 -0.00004 -0.00002 X3 0.30627 0.00006 0.00000 0.00020 0.00028 0.30655 Y3 2.62108 -0.00025 0.00000 -0.00028 -0.00033 2.62075 Z3 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00002 X4 2.42287 -0.00001 0.00000 0.00018 0.00026 2.42313 Y4 1.04463 0.00043 0.00000 0.00049 0.00045 1.04508 Z4 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 X5 2.11665 -0.00020 0.00000 -0.00011 -0.00002 2.11663 Y5 -1.57536 -0.00037 0.00000 -0.00030 -0.00034 -1.57570 Z5 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00002 X6 -0.30678 0.00044 0.00000 0.00042 0.00052 -0.30626 Y6 -2.62071 -0.00010 0.00000 -0.00015 -0.00020 -2.62091 Z6 0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00001 X7 -4.30825 0.00008 0.00000 0.00025 0.00033 -4.30791 Y7 -1.85717 -0.00002 0.00000 -0.00095 -0.00101 -1.85818 Z7 -0.00011 0.00000 0.00000 0.00012 0.00010 -0.00001 X8 -3.76437 0.00004 0.00000 0.00133 0.00141 -3.76296 Y8 2.80022 0.00006 0.00000 0.00140 0.00134 2.80156 Z8 0.00004 0.00000 0.00000 -0.00004 -0.00006 -0.00001 X9 0.54720 -0.00014 0.00000 -0.00254 -0.00247 0.54473 Y9 4.65964 0.00006 0.00000 0.00019 0.00014 4.65978 Z9 -0.00005 0.00000 0.00000 0.00004 0.00003 -0.00002 X10 4.30759 -0.00001 0.00000 0.00053 0.00061 4.30820 Y10 1.85873 -0.00007 0.00000 -0.00067 -0.00071 1.85802 Z10 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 X11 3.76263 0.00000 0.00000 0.00053 0.00062 3.76325 Y11 -2.80242 0.00007 0.00000 0.00073 0.00069 -2.80173 Z11 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 X12 -0.54273 -0.00012 0.00000 -0.00181 -0.00171 -0.54444 Y12 -4.66018 0.00008 0.00000 0.00028 0.00023 -4.65995 Z12 -0.00005 0.00000 0.00000 0.00005 0.00004 -0.00001 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000160 0.000300 YES Maximum Displacement 0.002471 0.001800 NO RMS Displacement 0.000686 0.001200 YES Predicted change in Energy=-8.507365D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-139|Freq|RB3LYP|6-31G(d,p)|C6H6|RKF16|03-Ma y-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||be n_fre2||0,1|C,-1.281985,-0.552989,0.000022|C,-1.120141,0.833749,0.0000 15|C,0.162072,1.387014,-0.000018|C,1.282128,0.552795,-0.000013|C,1.120 082,-0.833645,0.000005|C,-0.16234,-1.38682,0.000009|H,-2.279826,-0.982 774,-0.00006|H,-1.992017,1.481814,0.000022|H,0.289564,2.465776,-0.0000 27|H,2.279477,0.983598,-0.000021|H,1.991099,-1.482977,-0.000006|H,-0.2 87199,-2.466061,-0.000027||Version=EM64W-G09RevD.01|State=1-A|HF=-232. 2581947|RMSD=5.677e-009|RMSF=1.598e-004|ZeroPoint=0.1006072|Thermal=0. 1049957|Dipole=0.0001451,0.0000051,-0.0000285|DipoleDeriv=0.0995459,0. 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Job cpu time: 0 days 0 hours 2 minutes 2.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 17:59:14 2018.