Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3332. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Oct-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ej410\Desktop\3rd year computational lab\3rdyearlab\Be nzene\EKJ_benzene_6-31G_NBO.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; 99/5=1,9=1/99; ---------------------- Benzene_6-31G(d,p)_NBO ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.17672 -1.38375 0.00001 C 1.11011 -0.84472 -0.00036 C 1.28685 0.53875 0.00019 C 0.17645 1.38387 -0.00008 C -1.11003 0.84489 -0.00019 C -1.28666 -0.53902 0.00025 H -0.31585 -2.47453 0.00002 H 1.98496 -1.51096 0.00022 H 2.30111 0.96369 0.00054 H 0.31606 2.47465 0.00031 H -1.98536 1.51068 -0.00041 H -2.30095 -0.96369 0.00036 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176717 -1.383752 0.000005 2 6 0 1.110106 -0.844719 -0.000364 3 6 0 1.286853 0.538749 0.000194 4 6 0 0.176454 1.383870 -0.000075 5 6 0 -1.110031 0.844894 -0.000185 6 6 0 -1.286660 -0.539018 0.000252 7 1 0 -0.315850 -2.474525 0.000015 8 1 0 1.984957 -1.510960 0.000218 9 1 0 2.301110 0.963694 0.000537 10 1 0 0.316060 2.474652 0.000306 11 1 0 -1.985358 1.510684 -0.000405 12 1 0 -2.300948 -0.963691 0.000364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394713 0.000000 4 C 2.790065 2.416261 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394826 0.000000 6 C 1.394829 2.416183 2.790081 2.416237 1.395138 7 H 1.099611 2.165553 3.412987 3.889675 3.413102 8 H 2.165414 1.099655 2.165331 3.413316 3.889601 9 H 3.413229 2.165375 1.099680 2.165805 3.413209 10 H 3.889744 3.413024 2.165678 1.099680 2.165605 11 H 3.413055 3.889707 3.413506 2.165528 1.099761 12 H 2.165366 3.413128 3.889684 3.412999 2.165471 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494428 0.000000 9 H 3.889761 4.320860 2.494768 0.000000 10 H 3.413344 4.989355 4.320917 2.494678 0.000000 11 H 2.165516 4.320781 4.989362 4.321227 2.495147 12 H 1.099603 2.494641 4.320704 4.989364 4.320988 11 12 11 H 0.000000 12 H 2.494420 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 -0.178274 -1.383552 0.000005 2 6 0 1.109155 -0.845968 -0.000364 3 6 0 1.287458 0.537301 0.000194 4 6 0 0.178011 1.383671 -0.000075 5 6 0 -1.109080 0.846143 -0.000185 6 6 0 -1.287266 -0.537570 0.000252 7 1 0 -0.318634 -2.474168 0.000015 8 1 0 1.983255 -1.513193 0.000218 9 1 0 2.302193 0.961104 0.000537 10 1 0 0.318845 2.474295 0.000306 11 1 0 -1.983657 1.512917 -0.000405 12 1 0 -2.302031 -0.961101 0.000364 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6865645 5.6862625 2.8432069 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 203.0307350903 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= 5.18D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367172. 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) = -232.257529418 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0105 ********************************************************************** 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 -- -10.18956 -10.18929 -10.18929 -10.18874 -10.18873 Alpha occ. eigenvalues -- -10.18847 -0.84760 -0.73971 -0.73968 -0.59596 Alpha occ. eigenvalues -- -0.59592 -0.51587 -0.45422 -0.43943 -0.41518 Alpha occ. eigenvalues -- -0.41516 -0.36088 -0.33865 -0.33858 -0.24752 Alpha occ. eigenvalues -- -0.24749 Alpha virt. eigenvalues -- 0.00263 0.00268 0.08634 0.14124 0.14126 Alpha virt. eigenvalues -- 0.16237 0.17955 0.17957 0.18678 0.29985 Alpha virt. eigenvalues -- 0.29990 0.31903 0.31911 0.46638 0.52632 Alpha virt. eigenvalues -- 0.54779 0.55100 0.56220 0.59294 0.60075 Alpha virt. eigenvalues -- 0.60077 0.60078 0.60087 0.62381 0.62384 Alpha virt. eigenvalues -- 0.66652 0.66653 0.74180 0.81174 0.81176 Alpha virt. eigenvalues -- 0.82131 0.83689 0.83693 0.91675 0.93739 Alpha virt. eigenvalues -- 0.93747 0.95809 1.08052 1.08056 1.12986 Alpha virt. eigenvalues -- 1.12991 1.20096 1.26111 1.30052 1.40786 Alpha virt. eigenvalues -- 1.40786 1.42579 1.42584 1.42911 1.42917 Alpha virt. eigenvalues -- 1.74099 1.76077 1.80538 1.87578 1.90670 Alpha virt. eigenvalues -- 1.90674 1.97189 1.97195 1.97920 1.97926 Alpha virt. eigenvalues -- 2.02762 2.07655 2.07664 2.29598 2.29613 Alpha virt. eigenvalues -- 2.34416 2.34426 2.35487 2.39938 2.40316 Alpha virt. eigenvalues -- 2.40330 2.44633 2.44640 2.48721 2.48732 Alpha virt. eigenvalues -- 2.50794 2.58529 2.58532 2.60303 2.65982 Alpha virt. eigenvalues -- 2.75511 2.80092 2.80098 3.03107 3.03117 Alpha virt. eigenvalues -- 3.18483 3.20473 3.21851 3.21860 3.37152 Alpha virt. eigenvalues -- 3.48283 3.48286 3.93324 4.13212 4.16286 Alpha virt. eigenvalues -- 4.16291 4.43750 4.43752 4.82376 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.804136 0.549906 -0.036556 -0.040333 -0.036557 0.550222 2 C 0.549906 4.804062 0.550255 -0.036548 -0.040330 -0.036550 3 C -0.036556 0.550255 4.804236 0.549784 -0.036547 -0.040326 4 C -0.040333 -0.036548 0.549784 4.804309 0.550211 -0.036550 5 C -0.036557 -0.040330 -0.036547 0.550211 4.804143 0.549899 6 C 0.550222 -0.036550 -0.040326 -0.036550 0.549899 4.804117 7 H 0.366791 -0.041294 0.004699 0.000582 0.004699 -0.041299 8 H -0.041301 0.366785 -0.041303 0.004698 0.000583 0.004699 9 H 0.004697 -0.041286 0.366785 -0.041286 0.004694 0.000582 10 H 0.000583 0.004696 -0.041288 0.366780 -0.041278 0.004695 11 H 0.004698 0.000582 0.004694 -0.041292 0.366775 -0.041292 12 H -0.041296 0.004699 0.000582 0.004698 -0.041298 0.366792 7 8 9 10 11 12 1 C 0.366791 -0.041301 0.004697 0.000583 0.004698 -0.041296 2 C -0.041294 0.366785 -0.041286 0.004696 0.000582 0.004699 3 C 0.004699 -0.041303 0.366785 -0.041288 0.004694 0.000582 4 C 0.000582 0.004698 -0.041286 0.366780 -0.041292 0.004698 5 C 0.004699 0.000583 0.004694 -0.041278 0.366775 -0.041298 6 C -0.041299 0.004699 0.000582 0.004695 -0.041292 0.366792 7 H 0.633831 -0.006332 -0.000180 0.000015 -0.000180 -0.006332 8 H -0.006332 0.633863 -0.006334 -0.000180 0.000015 -0.000180 9 H -0.000180 -0.006334 0.633800 -0.006321 -0.000180 0.000015 10 H 0.000015 -0.000180 -0.006321 0.633792 -0.006327 -0.000180 11 H -0.000180 0.000015 -0.000180 -0.006327 0.633842 -0.006332 12 H -0.006332 -0.000180 0.000015 -0.000180 -0.006332 0.633831 Mulliken charges: 1 1 C -0.084989 2 C -0.084976 3 C -0.085015 4 C -0.085052 5 C -0.084993 6 C -0.084989 7 H 0.085001 8 H 0.084988 9 H 0.085013 10 H 0.085014 11 H 0.084997 12 H 0.085001 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000012 2 C 0.000011 3 C -0.000002 4 C -0.000038 5 C 0.000004 6 C 0.000013 Electronic spatial extent (au): = 459.1157 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0006 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.5323 YY= -31.5326 ZZ= -38.6019 XY= 0.0010 XZ= 0.0015 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3566 YY= 2.3563 ZZ= -4.7130 XY= 0.0010 XZ= 0.0015 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0039 YYY= -0.0029 ZZZ= 0.0008 XYY= 0.0042 XXY= 0.0018 XXZ= 0.0032 XZZ= -0.0002 YZZ= -0.0010 YYZ= 0.0024 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -271.8262 YYYY= -271.8134 ZZZZ= -39.9819 XXXY= 0.0041 XXXZ= 0.0078 YYYX= 0.0063 YYYZ= 0.0023 ZZZX= 0.0014 ZZZY= 0.0000 XXYY= -90.6083 XXZZ= -60.7751 YYZZ= -60.7730 XXYZ= -0.0027 YYXZ= 0.0040 ZZXY= 0.0002 N-N= 2.030307350903D+02 E-N=-9.433547362021D+02 KE= 2.298533246422D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Benzene_6-31G(d,p)_NBO Storage needed: 43764 in NPA, 58119 in NBO ( 268434640 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99908 -10.04179 2 C 1 S Val( 2S) 0.96451 -0.16774 3 C 1 S Ryd( 3S) 0.00061 1.20514 4 C 1 S Ryd( 4S) 0.00003 4.05075 5 C 1 px Val( 2p) 1.06707 -0.03056 6 C 1 px Ryd( 3p) 0.00450 0.70276 7 C 1 py Val( 2p) 1.19741 -0.05261 8 C 1 py Ryd( 3p) 0.00531 1.11579 9 C 1 pz Val( 2p) 0.99847 -0.09709 10 C 1 pz Ryd( 3p) 0.00057 0.62579 11 C 1 dxy Ryd( 3d) 0.00063 2.46008 12 C 1 dxz Ryd( 3d) 0.00051 1.95219 13 C 1 dyz Ryd( 3d) 0.00032 1.90259 14 C 1 dx2y2 Ryd( 3d) 0.00075 2.56425 15 C 1 dz2 Ryd( 3d) 0.00037 2.35310 16 C 2 S Cor( 1S) 1.99908 -10.04177 17 C 2 S Val( 2S) 0.96448 -0.16772 18 C 2 S Ryd( 3S) 0.00061 1.20513 19 C 2 S Ryd( 4S) 0.00003 4.05075 20 C 2 px Val( 2p) 1.14997 -0.04460 21 C 2 px Ryd( 3p) 0.00502 0.96556 22 C 2 py Val( 2p) 1.11460 -0.03860 23 C 2 py Ryd( 3p) 0.00480 0.85302 24 C 2 pz Val( 2p) 0.99848 -0.09709 25 C 2 pz Ryd( 3p) 0.00057 0.62580 26 C 2 dxy Ryd( 3d) 0.00074 2.56369 27 C 2 dxz Ryd( 3d) 0.00039 1.92050 28 C 2 dyz Ryd( 3d) 0.00044 1.93431 29 C 2 dx2y2 Ryd( 3d) 0.00063 2.46070 30 C 2 dz2 Ryd( 3d) 0.00037 2.35309 31 C 3 S Cor( 1S) 1.99908 -10.04184 32 C 3 S Val( 2S) 0.96456 -0.16781 33 C 3 S Ryd( 3S) 0.00061 1.20484 34 C 3 S Ryd( 4S) 0.00003 4.05107 35 C 3 px Val( 2p) 1.17951 -0.04962 36 C 3 px Ryd( 3p) 0.00520 1.05934 37 C 3 py Val( 2p) 1.08493 -0.03360 38 C 3 py Ryd( 3p) 0.00461 0.75912 39 C 3 pz Val( 2p) 0.99848 -0.09710 40 C 3 pz Ryd( 3p) 0.00057 0.62579 41 C 3 dxy Ryd( 3d) 0.00069 2.51275 42 C 3 dxz Ryd( 3d) 0.00035 1.90917 43 C 3 dyz Ryd( 3d) 0.00049 1.94549 44 C 3 dx2y2 Ryd( 3d) 0.00069 2.51129 45 C 3 dz2 Ryd( 3d) 0.00037 2.35302 46 C 4 S Cor( 1S) 1.99908 -10.04187 47 C 4 S Val( 2S) 0.96459 -0.16784 48 C 4 S Ryd( 3S) 0.00061 1.20474 49 C 4 S Ryd( 4S) 0.00003 4.05119 50 C 4 px Val( 2p) 1.06707 -0.03059 51 C 4 px Ryd( 3p) 0.00450 0.70278 52 C 4 py Val( 2p) 1.19734 -0.05263 53 C 4 py Ryd( 3p) 0.00531 1.11568 54 C 4 pz Val( 2p) 0.99847 -0.09711 55 C 4 pz Ryd( 3p) 0.00057 0.62580 56 C 4 dxy Ryd( 3d) 0.00063 2.46001 57 C 4 dxz Ryd( 3d) 0.00051 1.95214 58 C 4 dyz Ryd( 3d) 0.00032 1.90246 59 C 4 dx2y2 Ryd( 3d) 0.00075 2.56389 60 C 4 dz2 Ryd( 3d) 0.00037 2.35297 61 C 5 S Cor( 1S) 1.99908 -10.04181 62 C 5 S Val( 2S) 0.96452 -0.16777 63 C 5 S Ryd( 3S) 0.00061 1.20495 64 C 5 S Ryd( 4S) 0.00003 4.05098 65 C 5 px Val( 2p) 1.15014 -0.04465 66 C 5 px Ryd( 3p) 0.00502 0.96583 67 C 5 py Val( 2p) 1.11439 -0.03859 68 C 5 py Ryd( 3p) 0.00480 0.85270 69 C 5 pz Val( 2p) 0.99849 -0.09710 70 C 5 pz Ryd( 3p) 0.00057 0.62579 71 C 5 dxy Ryd( 3d) 0.00074 2.56338 72 C 5 dxz Ryd( 3d) 0.00039 1.92065 73 C 5 dyz Ryd( 3d) 0.00044 1.93407 74 C 5 dx2y2 Ryd( 3d) 0.00063 2.46076 75 C 5 dz2 Ryd( 3d) 0.00037 2.35304 76 C 6 S Cor( 1S) 1.99908 -10.04178 77 C 6 S Val( 2S) 0.96450 -0.16774 78 C 6 S Ryd( 3S) 0.00061 1.20510 79 C 6 S Ryd( 4S) 0.00003 4.05077 80 C 6 px Val( 2p) 1.17965 -0.04960 81 C 6 px Ryd( 3p) 0.00520 1.05941 82 C 6 py Val( 2p) 1.08486 -0.03358 83 C 6 py Ryd( 3p) 0.00461 0.75914 84 C 6 pz Val( 2p) 0.99847 -0.09709 85 C 6 pz Ryd( 3p) 0.00057 0.62579 86 C 6 dxy Ryd( 3d) 0.00069 2.51278 87 C 6 dxz Ryd( 3d) 0.00035 1.90941 88 C 6 dyz Ryd( 3d) 0.00049 1.94537 89 C 6 dx2y2 Ryd( 3d) 0.00069 2.51157 90 C 6 dz2 Ryd( 3d) 0.00037 2.35309 91 H 7 S Val( 1S) 0.75841 0.08766 92 H 7 S Ryd( 2S) 0.00082 0.57905 93 H 7 px Ryd( 2p) 0.00007 2.54115 94 H 7 py Ryd( 2p) 0.00041 2.99530 95 H 7 pz Ryd( 2p) 0.00012 2.22914 96 H 8 S Val( 1S) 0.75841 0.08763 97 H 8 S Ryd( 2S) 0.00082 0.57910 98 H 8 px Ryd( 2p) 0.00029 2.83007 99 H 8 py Ryd( 2p) 0.00019 2.70630 100 H 8 pz Ryd( 2p) 0.00012 2.22912 101 H 9 S Val( 1S) 0.75840 0.08761 102 H 9 S Ryd( 2S) 0.00082 0.57907 103 H 9 px Ryd( 2p) 0.00037 2.93309 104 H 9 py Ryd( 2p) 0.00011 2.60313 105 H 9 pz Ryd( 2p) 0.00012 2.22909 106 H 10 S Val( 1S) 0.75840 0.08762 107 H 10 S Ryd( 2S) 0.00082 0.57907 108 H 10 px Ryd( 2p) 0.00007 2.54109 109 H 10 py Ryd( 2p) 0.00041 2.99510 110 H 10 pz Ryd( 2p) 0.00012 2.22909 111 H 11 S Val( 1S) 0.75840 0.08755 112 H 11 S Ryd( 2S) 0.00082 0.57915 113 H 11 px Ryd( 2p) 0.00029 2.83017 114 H 11 py Ryd( 2p) 0.00019 2.70590 115 H 11 pz Ryd( 2p) 0.00012 2.22906 116 H 12 S Val( 1S) 0.75841 0.08767 117 H 12 S Ryd( 2S) 0.00082 0.57905 118 H 12 px Ryd( 2p) 0.00037 2.93332 119 H 12 py Ryd( 2p) 0.00011 2.60315 120 H 12 pz Ryd( 2p) 0.00012 2.22914 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.24014 1.99908 4.22747 0.01360 6.24014 C 2 -0.24021 1.99908 4.22753 0.01360 6.24021 C 3 -0.24016 1.99908 4.22749 0.01360 6.24016 C 4 -0.24015 1.99908 4.22747 0.01360 6.24015 C 5 -0.24022 1.99908 4.22754 0.01360 6.24022 C 6 -0.24016 1.99908 4.22748 0.01360 6.24016 H 7 0.24017 0.00000 0.75841 0.00142 0.75983 H 8 0.24017 0.00000 0.75841 0.00142 0.75983 H 9 0.24018 0.00000 0.75840 0.00142 0.75982 H 10 0.24018 0.00000 0.75840 0.00142 0.75982 H 11 0.24018 0.00000 0.75840 0.00142 0.75982 H 12 0.24017 0.00000 0.75841 0.00142 0.75983 ======================================================================= * Total * 0.00000 11.99446 29.91541 0.09012 42.00000 Natural Population -------------------------------------------------------- Core 11.99446 ( 99.9539% of 12) Valence 29.91541 ( 99.7180% of 30) Natural Minimal Basis 41.90988 ( 99.7854% of 42) Natural Rydberg Basis 0.09012 ( 0.2146% 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 38.77297 3.22703 6 12 0 3 3 3 0.44 2(2) 1.90 38.77297 3.22703 6 12 0 3 3 3 0.44 3(1) 1.80 38.77297 3.22703 6 12 0 3 3 3 0.44 4(2) 1.80 38.77297 3.22703 6 12 0 3 3 3 0.44 5(1) 1.70 38.77297 3.22703 6 12 0 3 3 3 0.44 6(2) 1.70 38.77297 3.22703 6 12 0 3 3 3 0.44 7(1) 1.60 40.77276 1.22724 6 15 0 0 0 3 0.44 8(2) 1.60 40.10538 1.89462 6 14 0 1 1 3 0.44 9(3) 1.60 40.77276 1.22724 6 15 0 0 0 3 0.44 10(1) 1.50 40.77276 1.22724 6 15 0 0 0 3 0.44 11(2) 1.50 40.10538 1.89462 6 14 0 1 1 3 0.44 12(3) 1.50 40.77276 1.22724 6 15 0 0 0 3 0.44 13(1) 1.60 40.77276 1.22724 6 15 0 0 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99448 ( 99.954% of 12) Valence Lewis 28.77828 ( 95.928% of 30) ================== ============================ Total Lewis 40.77276 ( 97.078% of 42) ----------------------------------------------------- Valence non-Lewis 1.16681 ( 2.778% of 42) Rydberg non-Lewis 0.06043 ( 0.144% of 42) ================== ============================ Total non-Lewis 1.22724 ( 2.922% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98071) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0001 0.5947 -0.0084 0.0006 0.7493 0.0281 0.2883 -0.0231 -0.0003 0.0000 0.0130 0.0000 0.0000 0.0105 -0.0110 ( 50.00%) 0.7071* C 2 s( 35.37%)p 1.83( 64.59%)d 0.00( 0.04%) -0.0001 0.5947 -0.0084 0.0006 -0.7318 -0.0033 -0.3301 -0.0362 0.0000 0.0000 0.0107 0.0000 0.0000 0.0129 -0.0110 2. (1.98073) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.39%)p 1.82( 64.57%)d 0.00( 0.04%) -0.0001 0.5948 -0.0084 0.0006 -0.6517 -0.0331 0.4687 -0.0152 0.0002 0.0000 -0.0165 0.0000 0.0000 0.0028 -0.0110 ( 50.00%) 0.7071* C 6 s( 35.39%)p 1.82( 64.57%)d 0.00( 0.04%) -0.0001 0.5948 -0.0084 0.0006 0.6242 -0.0060 -0.5047 -0.0359 -0.0001 0.0000 -0.0156 0.0000 0.0000 0.0060 -0.0110 3. (1.66552) 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 0.0001 0.0000 0.0000 0.0004 0.0000 0.0001 0.0000 0.9997 -0.0122 0.0000 -0.0073 0.0185 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 0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.9997 -0.0122 0.0000 0.0198 -0.0022 0.0000 0.0000 4. (1.98287) BD ( 1) C 1 - H 7 ( 62.13%) 0.7882* C 1 s( 29.21%)p 2.42( 70.75%)d 0.00( 0.04%) 0.0003 -0.5403 -0.0136 0.0009 0.1073 -0.0022 0.8341 -0.0168 -0.0001 0.0000 -0.0042 0.0000 0.0000 0.0159 0.0104 ( 37.87%) 0.6154* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 -0.0029 -0.0226 0.0000 5. (1.98074) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.40%)p 1.82( 64.56%)d 0.00( 0.04%) -0.0001 0.5949 -0.0084 0.0006 0.1250 0.0341 0.7929 0.0128 0.0002 0.0000 0.0026 0.0000 0.0000 -0.0165 -0.0110 ( 50.00%) 0.7071* C 3 s( 35.40%)p 1.82( 64.56%)d 0.00( 0.04%) -0.0001 0.5949 -0.0084 0.0006 -0.0801 0.0297 -0.7987 -0.0210 -0.0004 0.0000 0.0058 0.0000 0.0000 -0.0157 -0.0110 6. (1.66561) 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 -0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.9997 -0.0122 0.0000 -0.0080 0.0183 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 0.0002 0.0000 0.0000 -0.0003 0.0000 -0.0003 0.0000 0.9997 -0.0122 0.0000 -0.0124 -0.0156 0.0000 0.0000 7. (1.98286) BD ( 1) C 2 - H 8 ( 62.13%) 0.7882* C 2 s( 29.21%)p 2.42( 70.76%)d 0.00( 0.04%) -0.0003 0.5403 0.0136 -0.0009 0.6685 -0.0134 -0.5102 0.0103 0.0003 0.0000 -0.0159 0.0000 0.0000 0.0043 -0.0104 ( 37.87%) 0.6154* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 -0.0181 0.0138 0.0000 8. (1.98071) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.37%)p 1.83( 64.59%)d 0.00( 0.04%) -0.0001 0.5946 -0.0083 0.0006 -0.6243 0.0060 0.5048 0.0359 -0.0001 0.0000 -0.0156 0.0000 0.0000 0.0060 -0.0110 ( 50.00%) 0.7071* C 4 s( 35.37%)p 1.83( 64.59%)d 0.00( 0.04%) -0.0001 0.5946 -0.0083 0.0006 0.6518 0.0330 -0.4688 0.0153 0.0002 0.0000 -0.0165 0.0000 0.0000 0.0028 -0.0110 9. (1.98288) BD ( 1) C 3 - H 9 ( 62.13%) 0.7882* C 3 s( 29.22%)p 2.42( 70.75%)d 0.00( 0.04%) -0.0003 0.5403 0.0136 -0.0009 0.7760 -0.0156 0.3241 -0.0065 0.0002 0.0000 0.0117 0.0000 0.0000 0.0116 -0.0104 ( 37.87%) 0.6154* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 -0.0211 -0.0088 0.0000 10. (1.98074) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.40%)p 1.82( 64.56%)d 0.00( 0.04%) -0.0001 0.5949 -0.0084 0.0006 -0.7491 -0.0281 -0.2883 0.0231 -0.0002 0.0000 0.0130 0.0000 0.0000 0.0105 -0.0110 ( 50.00%) 0.7071* C 5 s( 35.39%)p 1.82( 64.57%)d 0.00( 0.04%) -0.0001 0.5949 -0.0084 0.0006 0.7317 0.0033 0.3301 0.0362 -0.0001 0.0000 0.0107 0.0000 0.0000 0.0129 -0.0110 11. (1.66559) 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 -0.0003 0.0000 -0.0001 0.0000 0.9997 -0.0122 0.0000 -0.0118 -0.0161 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 0.0002 0.0000 0.9997 -0.0122 0.0000 0.0197 -0.0029 0.0000 0.0000 12. (1.98288) BD ( 1) C 4 - H 10 ( 62.13%) 0.7882* C 4 s( 29.22%)p 2.42( 70.75%)d 0.00( 0.04%) -0.0003 0.5403 0.0136 -0.0009 0.1076 -0.0022 0.8340 -0.0168 0.0001 0.0000 0.0042 0.0000 0.0000 -0.0159 -0.0104 ( 37.87%) 0.6154* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 -0.0029 -0.0226 0.0000 13. (1.98071) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0001 0.5947 -0.0084 0.0006 -0.1249 -0.0341 -0.7930 -0.0128 0.0002 0.0000 0.0026 0.0000 0.0000 -0.0165 -0.0110 ( 50.00%) 0.7071* C 6 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0001 0.5947 -0.0084 0.0006 0.0801 -0.0297 0.7988 0.0210 -0.0002 0.0000 0.0058 0.0000 0.0000 -0.0157 -0.0110 14. (1.98286) BD ( 1) C 5 - H 11 ( 62.13%) 0.7882* C 5 s( 29.21%)p 2.42( 70.75%)d 0.00( 0.04%) 0.0003 -0.5403 -0.0136 0.0009 0.6687 -0.0135 -0.5100 0.0103 0.0001 0.0000 0.0159 0.0000 0.0000 -0.0044 0.0104 ( 37.87%) 0.6154* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 -0.0182 0.0138 0.0000 15. (1.98287) BD ( 1) C 6 - H 12 ( 62.13%) 0.7882* C 6 s( 29.21%)p 2.42( 70.75%)d 0.00( 0.04%) 0.0003 -0.5403 -0.0136 0.0009 0.7761 -0.0156 0.3239 -0.0065 -0.0001 0.0000 -0.0117 0.0000 0.0000 -0.0116 0.0104 ( 37.87%) 0.6154* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 -0.0211 -0.0088 0.0000 16. (1.99908) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99908) 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. (1.99908) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99908) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99908) 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. (1.99908) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00487) RY*( 1) C 1 s( 0.47%)p99.99( 92.46%)d15.19( 7.08%) 0.0000 -0.0124 0.0658 0.0129 -0.0041 -0.1224 -0.0315 -0.9532 0.0000 0.0001 -0.0669 -0.0001 0.0000 0.2554 0.0324 23. (0.00278) RY*( 2) C 1 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 0.0000 0.0000 0.0003 0.0000 -0.0403 0.9836 0.0052 -0.1263 0.0000 -0.0007 -0.1180 0.0002 -0.0001 -0.0312 0.0000 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.48%)d66.66( 98.52%) 0.0000 0.0000 0.0013 0.0004 0.0000 0.0003 0.0000 0.0002 -0.0088 0.1212 -0.0001 -0.9780 0.1693 -0.0002 0.0002 25. (0.00040) RY*( 4) C 1 s( 0.00%)p 1.00( 87.23%)d 0.15( 12.77%) 0.0000 0.0000 0.0004 0.0003 0.0000 -0.0007 0.0000 0.0000 -0.0068 -0.9339 0.0001 -0.1701 -0.3143 0.0001 0.0003 26. (0.00023) RY*( 5) C 1 s( 96.60%)p 0.00( 0.08%)d 0.03( 3.32%) 0.0000 0.0034 0.9779 0.0985 0.0027 0.0023 0.0211 0.0197 0.0000 0.0002 0.0462 0.0014 -0.0001 -0.1722 0.0374 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.54%)d64.10( 98.46%) 0.0000 0.0000 0.0009 0.0006 0.0265 -0.1200 -0.0034 0.0154 0.0000 0.0001 -0.9598 0.0000 -0.0005 -0.2519 0.0005 28. (0.00005) RY*( 7) C 1 s( 55.46%)p 0.01( 0.29%)d 0.80( 44.25%) 29. (0.00001) RY*( 8) C 1 s( 6.90%)p 1.04( 7.18%)d12.45( 85.92%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.33%)d 7.82( 88.67%) 31. (0.00000) RY*(10) C 1 s( 40.60%)p 0.00( 0.03%)d 1.46( 59.37%) 32. (0.00487) RY*( 1) C 2 s( 0.47%)p99.99( 92.46%)d15.18( 7.08%) 0.0000 -0.0124 0.0659 0.0129 0.0253 0.7638 -0.0193 -0.5833 0.0000 0.0002 0.2547 0.0000 0.0000 -0.0697 0.0324 33. (0.00278) RY*( 2) C 2 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 0.0000 0.0000 0.0004 0.0000 0.0246 -0.6018 0.0323 -0.7882 0.0000 -0.0004 -0.0326 0.0000 0.0000 -0.1176 0.0000 34. (0.00061) RY*( 3) C 2 s( 0.00%)p 1.00( 1.48%)d66.44( 98.52%) 0.0000 0.0000 0.0003 0.0001 0.0000 -0.0001 0.0000 -0.0001 -0.0089 0.1215 -0.0001 0.5672 0.8145 0.0005 0.0001 35. (0.00040) RY*( 4) C 2 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0006 -0.0001 0.0000 0.0004 0.0000 0.0001 -0.0068 -0.9339 -0.0003 0.3433 -0.0999 -0.0001 -0.0006 36. (0.00023) RY*( 5) C 2 s( 96.59%)p 0.00( 0.08%)d 0.03( 3.32%) 0.0000 0.0034 0.9779 0.0984 -0.0169 -0.0155 0.0130 0.0124 0.0000 0.0005 -0.1719 -0.0005 -0.0001 0.0478 0.0374 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 1.54%)d64.10( 98.46%) 0.0000 0.0000 0.0005 0.0009 -0.0162 0.0735 -0.0212 0.0961 0.0000 0.0002 -0.2627 0.0000 0.0005 -0.9569 0.0008 38. (0.00005) RY*( 7) C 2 s( 55.52%)p 0.01( 0.29%)d 0.80( 44.19%) 39. (0.00001) RY*( 8) C 2 s( 6.88%)p 1.05( 7.19%)d12.49( 85.93%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.34%)d 7.82( 88.66%) 41. (0.00000) RY*(10) C 2 s( 40.56%)p 0.00( 0.03%)d 1.46( 59.40%) 42. (0.00487) RY*( 1) C 3 s( 0.47%)p99.99( 92.46%)d15.18( 7.08%) 0.0000 -0.0124 0.0659 0.0129 0.0294 0.8867 0.0122 0.3706 0.0000 0.0002 -0.1878 -0.0001 0.0000 -0.1856 0.0324 43. (0.00278) RY*( 2) C 3 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 0.0000 0.0001 0.0008 0.0000 0.0156 -0.3824 -0.0375 0.9150 0.0000 0.0003 0.0861 -0.0001 0.0002 -0.0865 0.0000 44. (0.00061) RY*( 3) C 3 s( 0.00%)p 1.00( 1.55%)d63.57( 98.45%) 0.0000 0.0000 0.0006 0.0002 0.0000 0.0000 0.0000 -0.0002 0.0088 -0.1241 -0.0003 -0.3416 0.9316 0.0005 0.0002 45. (0.00040) RY*( 4) C 3 s( 0.00%)p 1.00( 87.15%)d 0.15( 12.85%) 0.0000 0.0000 0.0006 -0.0002 0.0000 0.0000 0.0000 -0.0004 0.0068 0.9335 0.0000 -0.3584 -0.0071 0.0002 -0.0007 46. (0.00023) RY*( 5) C 3 s( 96.59%)p 0.00( 0.08%)d 0.03( 3.33%) 0.0000 0.0034 0.9779 0.0984 -0.0196 -0.0180 -0.0083 -0.0083 0.0000 -0.0005 0.1258 0.0005 -0.0005 0.1265 0.0376 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.54%)d64.10( 98.46%) 0.0000 0.0000 0.0010 0.0016 -0.0103 0.0468 0.0246 -0.1116 0.0000 -0.0001 0.6984 -0.0004 0.0004 -0.7049 0.0012 48. (0.00005) RY*( 7) C 3 s( 55.48%)p 0.01( 0.29%)d 0.80( 44.23%) 49. (0.00001) RY*( 8) C 3 s( 6.96%)p 1.03( 7.18%)d12.34( 85.86%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.34%)d 7.82( 88.66%) 51. (0.00000) RY*(10) C 3 s( 40.53%)p 0.00( 0.03%)d 1.47( 59.44%) 52. (0.00487) RY*( 1) C 4 s( 0.47%)p99.99( 92.46%)d15.13( 7.08%) 0.0000 -0.0124 0.0660 0.0129 0.0040 0.1232 0.0315 0.9531 0.0000 0.0001 -0.0669 0.0001 0.0000 0.2554 0.0324 53. (0.00278) RY*( 2) C 4 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 0.0000 0.0001 0.0007 0.0000 -0.0403 0.9835 0.0052 -0.1271 0.0000 0.0007 0.1182 0.0000 -0.0001 0.0306 0.0000 54. (0.00061) RY*( 3) C 4 s( 0.00%)p 1.00( 1.53%)d64.43( 98.47%) 0.0000 0.0000 0.0007 0.0003 0.0000 0.0001 0.0000 0.0000 0.0088 -0.1233 0.0000 0.9888 -0.0834 -0.0004 0.0000 55. (0.00040) RY*( 4) C 4 s( 0.00%)p 1.00( 87.17%)d 0.15( 12.83%) 0.0000 0.0000 0.0003 -0.0001 0.0000 0.0007 0.0000 0.0000 -0.0068 -0.9336 -0.0004 -0.0871 0.3474 -0.0001 -0.0001 56. (0.00023) RY*( 5) C 4 s( 96.59%)p 0.00( 0.09%)d 0.03( 3.33%) 0.0000 0.0034 0.9779 0.0984 -0.0028 -0.0032 -0.0211 -0.0197 0.0000 0.0004 0.0443 -0.0007 -0.0001 -0.1729 0.0376 57. (0.00010) RY*( 6) C 4 s( 0.00%)p 1.00( 1.54%)d64.07( 98.46%) 0.0000 0.0000 0.0006 0.0013 0.0265 -0.1200 -0.0034 0.0157 0.0000 -0.0004 0.9601 0.0001 0.0005 0.2507 0.0011 58. (0.00005) RY*( 7) C 4 s( 55.48%)p 0.01( 0.29%)d 0.80( 44.24%) 59. (0.00001) RY*( 8) C 4 s( 6.89%)p 1.04( 7.19%)d12.47( 85.92%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 11.34%)d 7.82( 88.66%) 61. (0.00000) RY*(10) C 4 s( 40.60%)p 0.00( 0.03%)d 1.46( 59.37%) 62. (0.00487) RY*( 1) C 5 s( 0.47%)p99.99( 92.46%)d15.17( 7.08%) 0.0000 -0.0124 0.0659 0.0129 -0.0253 -0.7644 0.0193 0.5825 0.0000 0.0001 0.2547 -0.0001 0.0000 -0.0698 0.0324 63. (0.00278) RY*( 2) C 5 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 0.0000 0.0000 0.0003 0.0000 0.0247 -0.6011 0.0323 -0.7887 0.0000 0.0004 0.0320 0.0000 -0.0001 0.1178 0.0000 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.46%)d67.55( 98.54%) 0.0000 0.0000 0.0008 0.0002 0.0000 0.0001 0.0000 0.0000 0.0089 -0.1205 0.0000 -0.6355 -0.7626 0.0002 0.0001 65. (0.00040) RY*( 4) C 5 s( 0.00%)p 1.00( 87.24%)d 0.15( 12.76%) 0.0000 0.0000 0.0006 0.0001 0.0000 -0.0003 0.0000 -0.0002 -0.0068 -0.9340 0.0000 -0.1877 0.3039 0.0001 -0.0002 66. (0.00023) RY*( 5) C 5 s( 96.59%)p 0.00( 0.09%)d 0.03( 3.33%) 0.0000 0.0034 0.9779 0.0982 0.0170 0.0159 -0.0129 -0.0119 0.0000 0.0006 -0.1724 0.0007 0.0003 0.0462 0.0374 67. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.54%)d64.11( 98.46%) 0.0000 0.0000 0.0008 0.0006 -0.0162 0.0733 -0.0212 0.0963 0.0000 -0.0001 0.2620 0.0004 0.0000 0.9571 0.0004 68. (0.00005) RY*( 7) C 5 s( 55.51%)p 0.01( 0.29%)d 0.80( 44.20%) 69. (0.00001) RY*( 8) C 5 s( 6.95%)p 1.03( 7.19%)d12.36( 85.87%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.34%)d 7.82( 88.66%) 71. (0.00000) RY*(10) C 5 s( 40.51%)p 0.00( 0.03%)d 1.47( 59.46%) 72. (0.00487) RY*( 1) C 6 s( 0.47%)p99.99( 92.46%)d15.20( 7.08%) 0.0000 -0.0124 0.0658 0.0129 -0.0293 -0.8870 -0.0123 -0.3700 0.0000 0.0000 -0.1877 0.0001 0.0000 -0.1856 0.0324 73. (0.00278) RY*( 2) C 6 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 0.0000 0.0000 0.0003 0.0000 0.0157 -0.3818 -0.0375 0.9152 0.0000 -0.0003 -0.0856 0.0000 0.0000 0.0870 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.47%)d66.98( 98.53%) 0.0000 0.0000 0.0003 0.0001 0.0000 0.0000 0.0000 -0.0001 -0.0088 0.1210 -0.0002 0.4217 -0.8986 0.0005 0.0000 75. (0.00040) RY*( 4) C 6 s( 0.00%)p 1.00( 87.23%)d 0.15( 12.77%) 0.0000 0.0000 0.0005 0.0001 0.0000 0.0002 0.0000 -0.0003 -0.0068 -0.9340 -0.0002 -0.2583 -0.2469 0.0001 0.0003 76. (0.00023) RY*( 5) C 6 s( 96.59%)p 0.00( 0.08%)d 0.03( 3.32%) 0.0000 0.0034 0.9779 0.0985 0.0197 0.0184 0.0082 0.0074 0.0000 0.0005 0.1274 -0.0002 0.0004 0.1249 0.0375 77. (0.00010) RY*( 6) C 6 s( 0.00%)p 1.00( 1.54%)d64.11( 98.46%) 0.0000 0.0000 0.0006 0.0006 -0.0103 0.0465 0.0246 -0.1117 0.0000 0.0002 -0.6973 0.0000 0.0005 0.7060 0.0004 78. (0.00005) RY*( 7) C 6 s( 55.49%)p 0.01( 0.29%)d 0.80( 44.22%) 79. (0.00001) RY*( 8) C 6 s( 6.96%)p 1.03( 7.18%)d12.34( 85.86%) 80. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.34%)d 7.82( 88.66%) 81. (0.00000) RY*(10) C 6 s( 40.51%)p 0.00( 0.03%)d 1.47( 59.45%) 82. (0.00082) RY*( 1) H 7 s( 99.99%)p 0.00( 0.01%) -0.0017 1.0000 0.0010 0.0086 0.0000 83. (0.00012) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0008 -0.0001 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. (0.00082) RY*( 1) H 8 s( 99.99%)p 0.00( 0.01%) -0.0017 1.0000 -0.0069 0.0052 0.0002 87. (0.00012) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0003 0.0001 -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. (0.00082) RY*( 1) H 9 s( 99.99%)p 0.00( 0.01%) -0.0017 1.0000 -0.0079 -0.0035 0.0002 91. (0.00012) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0002 0.0005 -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. (0.00082) RY*( 1) H 10 s( 99.99%)p 0.00( 0.01%) -0.0017 1.0000 -0.0010 -0.0086 0.0002 95. (0.00012) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0006 0.0001 -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. (0.00082) RY*( 1) H 11 s( 99.99%)p 0.00( 0.01%) -0.0017 1.0000 0.0068 -0.0053 -0.0001 99. (0.00012) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0001 0.0005 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. (0.00082) RY*( 1) H 12 s( 99.99%)p 0.00( 0.01%) -0.0017 1.0000 0.0080 0.0033 0.0001 103. (0.00012) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0001 0.0003 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. (0.01578) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0001 0.5947 -0.0084 0.0006 0.7493 0.0281 0.2883 -0.0231 -0.0003 0.0000 0.0130 0.0000 0.0000 0.0105 -0.0110 ( 50.00%) -0.7071* C 2 s( 35.37%)p 1.83( 64.59%)d 0.00( 0.04%) -0.0001 0.5947 -0.0084 0.0006 -0.7318 -0.0033 -0.3301 -0.0362 0.0000 0.0000 0.0107 0.0000 0.0000 0.0129 -0.0110 107. (0.01577) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.39%)p 1.82( 64.57%)d 0.00( 0.04%) -0.0001 0.5948 -0.0084 0.0006 -0.6517 -0.0331 0.4687 -0.0152 0.0002 0.0000 -0.0165 0.0000 0.0000 0.0028 -0.0110 ( 50.00%) -0.7071* C 6 s( 35.39%)p 1.82( 64.57%)d 0.00( 0.04%) -0.0001 0.5948 -0.0084 0.0006 0.6242 -0.0060 -0.5047 -0.0359 -0.0001 0.0000 -0.0156 0.0000 0.0000 0.0060 -0.0110 108. (0.33221) 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 -0.0001 0.0000 0.0000 -0.0004 0.0000 -0.0001 0.0000 -0.9997 0.0122 0.0000 0.0073 -0.0185 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 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 -0.9997 0.0122 0.0000 -0.0198 0.0022 0.0000 0.0000 109. (0.01261) BD*( 1) C 1 - H 7 ( 37.87%) 0.6154* C 1 s( 29.21%)p 2.42( 70.75%)d 0.00( 0.04%) -0.0003 0.5403 0.0136 -0.0009 -0.1073 0.0022 -0.8341 0.0168 0.0001 0.0000 0.0042 0.0000 0.0000 -0.0159 -0.0104 ( 62.13%) -0.7882* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0029 0.0226 0.0000 110. (0.01576) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.40%)p 1.82( 64.56%)d 0.00( 0.04%) 0.0001 -0.5949 0.0084 -0.0006 -0.1250 -0.0341 -0.7929 -0.0128 -0.0002 0.0000 -0.0026 0.0000 0.0000 0.0165 0.0110 ( 50.00%) -0.7071* C 3 s( 35.40%)p 1.82( 64.56%)d 0.00( 0.04%) 0.0001 -0.5949 0.0084 -0.0006 0.0801 -0.0297 0.7987 0.0210 0.0004 0.0000 -0.0058 0.0000 0.0000 0.0157 0.0110 111. (0.33213) 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 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.9997 0.0122 0.0000 0.0080 -0.0183 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 -0.0002 0.0000 0.0000 0.0003 0.0000 0.0003 0.0000 -0.9997 0.0122 0.0000 0.0124 0.0156 0.0000 0.0000 112. (0.01262) BD*( 1) C 2 - H 8 ( 37.87%) 0.6154* C 2 s( 29.21%)p 2.42( 70.76%)d 0.00( 0.04%) 0.0003 -0.5403 -0.0136 0.0009 -0.6685 0.0134 0.5102 -0.0103 -0.0003 0.0000 0.0159 0.0000 0.0000 -0.0043 0.0104 ( 62.13%) -0.7882* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 0.0181 -0.0138 0.0000 113. (0.01578) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.37%)p 1.83( 64.59%)d 0.00( 0.04%) 0.0001 -0.5946 0.0083 -0.0006 0.6243 -0.0060 -0.5048 -0.0359 0.0001 0.0000 0.0156 0.0000 0.0000 -0.0060 0.0110 ( 50.00%) -0.7071* C 4 s( 35.37%)p 1.83( 64.59%)d 0.00( 0.04%) 0.0001 -0.5946 0.0083 -0.0006 -0.6518 -0.0330 0.4688 -0.0153 -0.0002 0.0000 0.0165 0.0000 0.0000 -0.0028 0.0110 114. (0.01261) BD*( 1) C 3 - H 9 ( 37.87%) 0.6154* C 3 s( 29.22%)p 2.42( 70.75%)d 0.00( 0.04%) 0.0003 -0.5403 -0.0136 0.0009 -0.7760 0.0156 -0.3241 0.0065 -0.0002 0.0000 -0.0117 0.0000 0.0000 -0.0116 0.0104 ( 62.13%) -0.7882* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 0.0211 0.0088 0.0000 115. (0.01576) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.40%)p 1.82( 64.56%)d 0.00( 0.04%) -0.0001 0.5949 -0.0084 0.0006 -0.7491 -0.0281 -0.2883 0.0231 -0.0002 0.0000 0.0130 0.0000 0.0000 0.0105 -0.0110 ( 50.00%) -0.7071* C 5 s( 35.39%)p 1.82( 64.57%)d 0.00( 0.04%) -0.0001 0.5949 -0.0084 0.0006 0.7317 0.0033 0.3301 0.0362 -0.0001 0.0000 0.0107 0.0000 0.0000 0.0129 -0.0110 116. (0.33216) 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 -0.0003 0.0000 -0.0001 0.0000 0.9997 -0.0122 0.0000 -0.0118 -0.0161 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 0.0002 0.0000 0.9997 -0.0122 0.0000 0.0197 -0.0029 0.0000 0.0000 117. (0.01261) BD*( 1) C 4 - H 10 ( 37.87%) 0.6154* C 4 s( 29.22%)p 2.42( 70.75%)d 0.00( 0.04%) 0.0003 -0.5403 -0.0136 0.0009 -0.1076 0.0022 -0.8340 0.0168 -0.0001 0.0000 -0.0042 0.0000 0.0000 0.0159 0.0104 ( 62.13%) -0.7882* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 0.0029 0.0226 0.0000 118. (0.01578) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) 0.0001 -0.5947 0.0084 -0.0006 0.1249 0.0341 0.7930 0.0128 -0.0002 0.0000 -0.0026 0.0000 0.0000 0.0165 0.0110 ( 50.00%) -0.7071* C 6 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) 0.0001 -0.5947 0.0084 -0.0006 -0.0801 0.0297 -0.7988 -0.0210 0.0002 0.0000 -0.0058 0.0000 0.0000 0.0157 0.0110 119. (0.01262) BD*( 1) C 5 - H 11 ( 37.87%) 0.6154* C 5 s( 29.21%)p 2.42( 70.75%)d 0.00( 0.04%) -0.0003 0.5403 0.0136 -0.0009 -0.6687 0.0135 0.5100 -0.0103 -0.0001 0.0000 -0.0159 0.0000 0.0000 0.0044 -0.0104 ( 62.13%) -0.7882* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0182 -0.0138 0.0000 120. (0.01261) BD*( 1) C 6 - H 12 ( 37.87%) 0.6154* C 6 s( 29.21%)p 2.42( 70.75%)d 0.00( 0.04%) -0.0003 0.5403 0.0136 -0.0009 -0.7761 0.0156 -0.3239 0.0065 0.0001 0.0000 0.0117 0.0000 0.0000 0.0116 -0.0104 ( 62.13%) -0.7882* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0211 0.0088 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 22.7 90.0 18.8 3.8 90.0 206.5 3.8 2. BD ( 1) C 1 - C 6 90.0 142.7 90.0 146.5 3.8 90.0 318.8 3.8 3. BD ( 2) C 1 - C 6 90.0 142.7 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 82.7 90.0 78.8 3.8 90.0 266.5 3.8 6. BD ( 2) C 2 - C 3 90.0 82.7 180.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 142.7 90.0 138.8 3.8 90.0 326.5 3.8 10. BD ( 1) C 4 - C 5 90.0 202.7 90.0 198.8 3.8 90.0 26.5 3.8 11. BD ( 2) C 4 - C 5 90.0 202.7 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 262.7 90.0 258.8 3.8 90.0 86.5 3.8 108. BD*( 2) C 1 - C 6 90.0 142.7 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 82.7 180.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 202.7 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 0.73 1.96 0.034 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 1.43 1.40 0.040 1. BD ( 1) C 1 - C 2 / 72. RY*( 1) C 6 0.73 1.96 0.034 1. BD ( 1) C 1 - C 2 / 73. RY*( 2) C 6 1.42 1.40 0.040 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 1 - C 6 2.55 1.27 0.051 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 7 1.06 1.15 0.031 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 2.55 1.27 0.051 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 8 1.06 1.15 0.031 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 9 2.36 1.15 0.047 1. BD ( 1) C 1 - C 2 /120. BD*( 1) C 6 - H 12 2.36 1.15 0.047 2. BD ( 1) C 1 - C 6 / 32. RY*( 1) C 2 0.73 1.96 0.034 2. BD ( 1) C 1 - C 6 / 33. RY*( 2) C 2 1.42 1.40 0.040 2. BD ( 1) C 1 - C 6 / 62. RY*( 1) C 5 0.73 1.96 0.034 2. BD ( 1) C 1 - C 6 / 63. RY*( 2) C 5 1.42 1.40 0.040 2. BD ( 1) C 1 - C 6 /106. BD*( 1) C 1 - C 2 2.54 1.27 0.051 2. BD ( 1) C 1 - C 6 /109. BD*( 1) C 1 - H 7 1.06 1.15 0.031 2. BD ( 1) C 1 - C 6 /112. BD*( 1) C 2 - H 8 2.35 1.15 0.046 2. BD ( 1) C 1 - C 6 /118. BD*( 1) C 5 - C 6 2.54 1.27 0.051 2. BD ( 1) C 1 - C 6 /119. BD*( 1) C 5 - H 11 2.35 1.15 0.046 2. BD ( 1) C 1 - C 6 /120. BD*( 1) C 6 - H 12 1.06 1.15 0.031 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 1.47 1.00 0.038 3. BD ( 2) C 1 - C 6 /111. BD*( 2) C 2 - C 3 20.45 0.28 0.068 3. BD ( 2) C 1 - C 6 /116. BD*( 2) C 4 - C 5 20.45 0.28 0.068 4. BD ( 1) C 1 - H 7 / 32. RY*( 1) C 2 1.12 1.78 0.040 4. BD ( 1) C 1 - H 7 / 72. RY*( 1) C 6 1.12 1.78 0.040 4. BD ( 1) C 1 - H 7 /106. BD*( 1) C 1 - C 2 0.73 1.10 0.025 4. BD ( 1) C 1 - H 7 /107. BD*( 1) C 1 - C 6 0.74 1.10 0.025 4. BD ( 1) C 1 - H 7 /110. BD*( 1) C 2 - C 3 3.59 1.10 0.056 4. BD ( 1) C 1 - H 7 /118. BD*( 1) C 5 - C 6 3.59 1.10 0.056 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 0.73 1.96 0.034 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 1.42 1.40 0.040 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 0.73 1.96 0.034 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 1.42 1.40 0.040 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 2.55 1.27 0.051 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 7 2.35 1.15 0.046 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 8 1.07 1.15 0.031 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 2.54 1.27 0.051 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 9 1.06 1.15 0.031 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 4 - H 10 2.35 1.15 0.046 6. BD ( 2) C 2 - C 3 / 25. RY*( 4) C 1 1.47 1.00 0.038 6. BD ( 2) C 2 - C 3 / 55. RY*( 4) C 4 1.47 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 20.43 0.28 0.068 7. BD ( 1) C 2 - H 8 / 22. RY*( 1) C 1 1.12 1.78 0.040 7. BD ( 1) C 2 - H 8 / 42. RY*( 1) C 3 1.12 1.78 0.040 7. BD ( 1) C 2 - H 8 /106. BD*( 1) C 1 - C 2 0.73 1.10 0.025 7. BD ( 1) C 2 - H 8 /107. BD*( 1) C 1 - C 6 3.59 1.10 0.056 7. BD ( 1) C 2 - H 8 /110. BD*( 1) C 2 - C 3 0.74 1.10 0.025 7. BD ( 1) C 2 - H 8 /113. BD*( 1) C 3 - C 4 3.59 1.10 0.056 8. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.73 1.96 0.034 8. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.42 1.40 0.040 8. BD ( 1) C 3 - C 4 / 62. RY*( 1) C 5 0.73 1.96 0.034 8. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 5 1.42 1.40 0.040 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - C 3 2.54 1.27 0.051 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 8 2.36 1.15 0.047 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 9 1.06 1.15 0.031 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 2.54 1.27 0.051 8. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - H 10 1.06 1.15 0.031 8. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 11 2.36 1.15 0.047 9. BD ( 1) C 3 - H 9 / 32. RY*( 1) C 2 1.12 1.78 0.040 9. BD ( 1) C 3 - H 9 / 52. RY*( 1) C 4 1.12 1.78 0.040 9. BD ( 1) C 3 - H 9 /106. BD*( 1) C 1 - C 2 3.59 1.10 0.056 9. BD ( 1) C 3 - H 9 /110. BD*( 1) C 2 - C 3 0.74 1.10 0.025 9. BD ( 1) C 3 - H 9 /113. BD*( 1) C 3 - C 4 0.73 1.10 0.025 9. BD ( 1) C 3 - H 9 /115. BD*( 1) C 4 - C 5 3.58 1.10 0.056 10. BD ( 1) C 4 - C 5 / 42. RY*( 1) C 3 0.73 1.96 0.034 10. BD ( 1) C 4 - C 5 / 43. RY*( 2) C 3 1.42 1.40 0.040 10. BD ( 1) C 4 - C 5 / 72. RY*( 1) C 6 0.73 1.96 0.034 10. BD ( 1) C 4 - C 5 / 73. RY*( 2) C 6 1.42 1.40 0.040 10. BD ( 1) C 4 - C 5 /113. BD*( 1) C 3 - C 4 2.54 1.27 0.051 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 9 2.35 1.15 0.046 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 10 1.06 1.15 0.031 10. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - C 6 2.55 1.27 0.051 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.06 1.15 0.031 10. BD ( 1) C 4 - C 5 /120. BD*( 1) C 6 - H 12 2.35 1.15 0.046 11. BD ( 2) C 4 - C 5 / 45. RY*( 4) C 3 1.47 1.00 0.038 11. BD ( 2) C 4 - C 5 / 75. RY*( 4) C 6 1.47 1.00 0.038 11. BD ( 2) C 4 - C 5 /108. BD*( 2) C 1 - C 6 20.45 0.28 0.068 11. BD ( 2) C 4 - C 5 /111. BD*( 2) C 2 - C 3 20.42 0.28 0.068 12. BD ( 1) C 4 - H 10 / 42. RY*( 1) C 3 1.12 1.78 0.040 12. BD ( 1) C 4 - H 10 / 62. RY*( 1) C 5 1.12 1.78 0.040 12. BD ( 1) C 4 - H 10 /110. BD*( 1) C 2 - C 3 3.58 1.10 0.056 12. BD ( 1) C 4 - H 10 /113. BD*( 1) C 3 - C 4 0.73 1.10 0.025 12. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 0.74 1.10 0.025 12. BD ( 1) C 4 - H 10 /118. BD*( 1) C 5 - C 6 3.59 1.10 0.056 13. BD ( 1) C 5 - C 6 / 22. RY*( 1) C 1 0.73 1.96 0.034 13. BD ( 1) C 5 - C 6 / 23. RY*( 2) C 1 1.42 1.40 0.040 13. BD ( 1) C 5 - C 6 / 52. RY*( 1) C 4 0.73 1.96 0.034 13. BD ( 1) C 5 - C 6 / 53. RY*( 2) C 4 1.42 1.40 0.040 13. BD ( 1) C 5 - C 6 /107. BD*( 1) C 1 - C 6 2.55 1.27 0.051 13. BD ( 1) C 5 - C 6 /109. BD*( 1) C 1 - H 7 2.36 1.15 0.047 13. BD ( 1) C 5 - C 6 /115. BD*( 1) C 4 - C 5 2.55 1.27 0.051 13. BD ( 1) C 5 - C 6 /117. BD*( 1) C 4 - H 10 2.36 1.15 0.047 13. BD ( 1) C 5 - C 6 /119. BD*( 1) C 5 - H 11 1.06 1.15 0.031 13. BD ( 1) C 5 - C 6 /120. BD*( 1) C 6 - H 12 1.06 1.15 0.031 14. BD ( 1) C 5 - H 11 / 52. RY*( 1) C 4 1.12 1.78 0.040 14. BD ( 1) C 5 - H 11 / 72. RY*( 1) C 6 1.12 1.78 0.040 14. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 6 3.59 1.10 0.056 14. BD ( 1) C 5 - H 11 /113. BD*( 1) C 3 - C 4 3.59 1.10 0.056 14. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 0.74 1.10 0.025 14. BD ( 1) C 5 - H 11 /118. BD*( 1) C 5 - C 6 0.73 1.10 0.025 15. BD ( 1) C 6 - H 12 / 22. RY*( 1) C 1 1.12 1.78 0.040 15. BD ( 1) C 6 - H 12 / 62. RY*( 1) C 5 1.12 1.78 0.040 15. BD ( 1) C 6 - H 12 /106. BD*( 1) C 1 - C 2 3.59 1.10 0.056 15. BD ( 1) C 6 - H 12 /107. BD*( 1) C 1 - C 6 0.74 1.10 0.025 15. BD ( 1) C 6 - H 12 /115. BD*( 1) C 4 - C 5 3.59 1.10 0.056 15. BD ( 1) C 6 - H 12 /118. BD*( 1) C 5 - C 6 0.73 1.10 0.025 16. CR ( 1) C 1 / 33. RY*( 2) C 2 1.66 10.75 0.119 16. CR ( 1) C 1 / 73. RY*( 2) C 6 1.66 10.75 0.119 16. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.079 16. CR ( 1) C 1 /112. BD*( 1) C 2 - H 8 0.67 10.51 0.075 16. CR ( 1) C 1 /118. BD*( 1) C 5 - C 6 0.72 10.63 0.079 16. CR ( 1) C 1 /120. BD*( 1) C 6 - H 12 0.67 10.51 0.075 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.66 10.75 0.119 17. CR ( 1) C 2 / 43. RY*( 2) C 3 1.67 10.75 0.120 17. CR ( 1) C 2 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.079 17. CR ( 1) C 2 /109. BD*( 1) C 1 - H 7 0.67 10.51 0.075 17. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.079 17. CR ( 1) C 2 /114. BD*( 1) C 3 - H 9 0.67 10.51 0.075 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.67 10.75 0.120 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.66 10.75 0.119 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.079 18. CR ( 1) C 3 /112. BD*( 1) C 2 - H 8 0.67 10.51 0.075 18. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.079 18. CR ( 1) C 3 /117. BD*( 1) C 4 - H 10 0.67 10.51 0.075 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.66 10.75 0.119 19. CR ( 1) C 4 / 63. RY*( 2) C 5 1.66 10.75 0.119 19. CR ( 1) C 4 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.079 19. CR ( 1) C 4 /114. BD*( 1) C 3 - H 9 0.67 10.51 0.075 19. CR ( 1) C 4 /118. BD*( 1) C 5 - C 6 0.72 10.63 0.079 19. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.67 10.51 0.075 20. CR ( 1) C 5 / 53. RY*( 2) C 4 1.67 10.75 0.120 20. CR ( 1) C 5 / 73. RY*( 2) C 6 1.66 10.75 0.119 20. CR ( 1) C 5 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.079 20. CR ( 1) C 5 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.079 20. CR ( 1) C 5 /117. BD*( 1) C 4 - H 10 0.67 10.51 0.075 20. CR ( 1) C 5 /120. BD*( 1) C 6 - H 12 0.67 10.51 0.075 21. CR ( 1) C 6 / 23. RY*( 2) C 1 1.66 10.75 0.119 21. CR ( 1) C 6 / 63. RY*( 2) C 5 1.66 10.75 0.119 21. CR ( 1) C 6 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.079 21. CR ( 1) C 6 /109. BD*( 1) C 1 - H 7 0.67 10.51 0.075 21. CR ( 1) C 6 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.079 21. CR ( 1) C 6 /119. BD*( 1) C 5 - H 11 0.67 10.51 0.075 108. BD*( 2) C 1 - C 6 / 25. RY*( 4) C 1 1.72 0.72 0.077 108. BD*( 2) C 1 - C 6 / 75. RY*( 4) C 6 1.72 0.72 0.077 111. 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 1.71 0.72 0.077 116. BD*( 2) C 4 - C 5 / 55. RY*( 4) C 4 1.71 0.72 0.077 116. BD*( 2) C 4 - C 5 / 65. RY*( 4) C 5 1.72 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 1.98071 -0.68429 110(g),107(g),114(v),120(v) 43(v),73(v),109(g),112(g) 72(v),42(v) 2. BD ( 1) C 1 - C 6 1.98073 -0.68453 118(g),106(g),119(v),112(v) 63(v),33(v),120(g),109(g) 32(v),62(v) 3. BD ( 2) C 1 - C 6 1.66552 -0.23857 116(v),111(v),35(v),65(v) 4. BD ( 1) C 1 - H 7 1.98287 -0.50750 118(v),110(v),72(v),32(v) 107(g),106(g) 5. BD ( 1) C 2 - C 3 1.98074 -0.68464 106(g),113(g),109(v),117(v) 23(v),53(v),112(g),114(g) 52(v),22(v) 6. BD ( 2) C 2 - C 3 1.66561 -0.23860 108(v),116(v),55(v),25(v) 7. BD ( 1) C 2 - H 8 1.98286 -0.50746 113(v),107(v),42(v),22(v) 110(g),106(g) 8. BD ( 1) C 3 - C 4 1.98071 -0.68410 110(g),115(g),112(v),119(v) 33(v),63(v),114(g),117(g) 32(v),62(v) 9. BD ( 1) C 3 - H 9 1.98288 -0.50749 106(v),115(v),32(v),52(v) 110(g),113(g) 10. BD ( 1) C 4 - C 5 1.98074 -0.68458 118(g),113(g),120(v),114(v) 73(v),43(v),117(g),119(g) 42(v),72(v) 11. BD ( 2) C 4 - C 5 1.66559 -0.23858 108(v),111(v),45(v),75(v) 12. BD ( 1) C 4 - H 10 1.98288 -0.50749 118(v),110(v),62(v),42(v) 115(g),113(g) 13. BD ( 1) C 5 - C 6 1.98071 -0.68431 115(g),107(g),117(v),109(v) 53(v),23(v),120(g),119(g) 22(v),52(v) 14. BD ( 1) C 5 - H 11 1.98286 -0.50743 113(v),107(v),52(v),72(v) 115(g),118(g) 15. BD ( 1) C 6 - H 12 1.98287 -0.50750 106(v),115(v),22(v),62(v) 107(g),118(g) 16. CR ( 1) C 1 1.99908 -10.04218 73(v),33(v),118(v),110(v) 120(v),112(v) 17. CR ( 1) C 2 1.99908 -10.04216 43(v),23(v),113(v),107(v) 114(v),109(v) 18. CR ( 1) C 3 1.99908 -10.04223 33(v),53(v),106(v),115(v) 112(v),117(v) 19. CR ( 1) C 4 1.99908 -10.04225 63(v),43(v),118(v),110(v) 119(v),114(v) 20. CR ( 1) C 5 1.99908 -10.04220 53(v),73(v),113(v),107(v) 117(v),120(v) 21. CR ( 1) C 6 1.99908 -10.04217 23(v),63(v),106(v),115(v) 109(v),119(v) 22. RY*( 1) C 1 0.00487 1.27367 23. RY*( 2) C 1 0.00278 0.71130 24. RY*( 3) C 1 0.00061 1.93269 25. RY*( 4) C 1 0.00040 0.76408 26. RY*( 5) C 1 0.00023 1.10879 27. RY*( 6) C 1 0.00010 2.42267 28. RY*( 7) C 1 0.00005 3.50975 29. RY*( 8) C 1 0.00001 2.42546 30. RY*( 9) C 1 0.00000 1.78448 31. RY*( 10) C 1 0.00000 2.98107 32. RY*( 1) C 2 0.00487 1.27371 33. RY*( 2) C 2 0.00278 0.71133 34. RY*( 3) C 2 0.00061 1.93268 35. RY*( 4) C 2 0.00040 0.76424 36. RY*( 5) C 2 0.00023 1.10897 37. RY*( 6) C 2 0.00010 2.42267 38. RY*( 7) C 2 0.00005 3.51091 39. RY*( 8) C 2 0.00001 2.42479 40. RY*( 9) C 2 0.00000 1.78436 41. RY*( 10) C 2 0.00000 2.98038 42. RY*( 1) C 3 0.00487 1.27362 43. RY*( 2) C 3 0.00278 0.71127 44. RY*( 3) C 3 0.00061 1.93166 45. RY*( 4) C 3 0.00040 0.76509 46. RY*( 5) C 3 0.00023 1.10869 47. RY*( 6) C 3 0.00010 2.42257 48. RY*( 7) C 3 0.00005 3.51011 49. RY*( 8) C 3 0.00001 2.42607 50. RY*( 9) C 3 0.00000 1.78438 51. RY*( 10) C 3 0.00000 2.97994 52. RY*( 1) C 4 0.00487 1.27362 53. RY*( 2) C 4 0.00278 0.71129 54. RY*( 3) C 4 0.00061 1.93190 55. RY*( 4) C 4 0.00040 0.76483 56. RY*( 5) C 4 0.00023 1.10860 57. RY*( 6) C 4 0.00010 2.42249 58. RY*( 7) C 4 0.00005 3.50991 59. RY*( 8) C 4 0.00001 2.42502 60. RY*( 9) C 4 0.00000 1.78435 61. RY*( 10) C 4 0.00000 2.98115 62. RY*( 1) C 5 0.00487 1.27367 63. RY*( 2) C 5 0.00278 0.71129 64. RY*( 3) C 5 0.00061 1.93296 65. RY*( 4) C 5 0.00040 0.76392 66. RY*( 5) C 5 0.00023 1.10901 67. RY*( 6) C 5 0.00010 2.42260 68. RY*( 7) C 5 0.00005 3.51061 69. RY*( 8) C 5 0.00001 2.42571 70. RY*( 9) C 5 0.00000 1.78431 71. RY*( 10) C 5 0.00000 2.97957 72. RY*( 1) C 6 0.00487 1.27367 73. RY*( 2) C 6 0.00278 0.71130 74. RY*( 3) C 6 0.00061 1.93279 75. RY*( 4) C 6 0.00040 0.76403 76. RY*( 5) C 6 0.00023 1.10876 77. RY*( 6) C 6 0.00010 2.42267 78. RY*( 7) C 6 0.00005 3.51039 79. RY*( 8) C 6 0.00001 2.42629 80. RY*( 9) C 6 0.00000 1.78444 81. RY*( 10) C 6 0.00000 2.97960 82. RY*( 1) H 7 0.00082 0.58066 83. RY*( 2) H 7 0.00012 2.22914 84. RY*( 3) H 7 0.00006 2.53350 85. RY*( 4) H 7 0.00001 2.99554 86. RY*( 1) H 8 0.00082 0.58072 87. RY*( 2) H 8 0.00012 2.22912 88. RY*( 3) H 8 0.00006 2.53350 89. RY*( 4) H 8 0.00001 2.99546 90. RY*( 1) H 9 0.00082 0.58068 91. RY*( 2) H 9 0.00012 2.22909 92. RY*( 3) H 9 0.00006 2.53341 93. RY*( 4) H 9 0.00001 2.99540 94. RY*( 1) H 10 0.00082 0.58068 95. RY*( 2) H 10 0.00012 2.22909 96. RY*( 3) H 10 0.00006 2.53339 97. RY*( 4) H 10 0.00001 2.99539 98. RY*( 1) H 11 0.00082 0.58076 99. RY*( 2) H 11 0.00012 2.22906 100. RY*( 3) H 11 0.00006 2.53341 101. RY*( 4) H 11 0.00001 2.99525 102. RY*( 1) H 12 0.00082 0.58066 103. RY*( 2) H 12 0.00012 2.22914 104. RY*( 3) H 12 0.00006 2.53350 105. RY*( 4) H 12 0.00001 2.99555 106. BD*( 1) C 1 - C 2 0.01578 0.58944 107. BD*( 1) C 1 - C 6 0.01577 0.58989 108. BD*( 2) C 1 - C 6 0.33221 0.04303 116(v),111(v),75(g),25(g) 109. BD*( 1) C 1 - H 7 0.01261 0.46434 110. BD*( 1) C 2 - C 3 0.01576 0.59006 111. BD*( 2) C 2 - C 3 0.33213 0.04306 108(v),116(v),35(g),45(g) 112. BD*( 1) C 2 - H 8 0.01262 0.46427 113. BD*( 1) C 3 - C 4 0.01578 0.58905 114. BD*( 1) C 3 - H 9 0.01261 0.46423 115. BD*( 1) C 4 - C 5 0.01576 0.58990 116. BD*( 2) C 4 - C 5 0.33216 0.04302 108(v),111(v),65(g),55(g) 117. BD*( 1) C 4 - H 10 0.01261 0.46424 118. BD*( 1) C 5 - C 6 0.01578 0.58947 119. BD*( 1) C 5 - H 11 0.01262 0.46410 120. BD*( 1) C 6 - H 12 0.01261 0.46435 ------------------------------- Total Lewis 40.77276 ( 97.0780%) Valence non-Lewis 1.16681 ( 2.7781%) Rydberg non-Lewis 0.06043 ( 0.1439%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-289|SP|RB3LYP|6-31G(d,p)|C6H6|EJ410|20-Oct- 2014|0||# b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ult rafine||Benzene_6-31G(d,p)_NBO||0,1|C,0,-0.176717,-1.383752,0.000005|C ,0,1.110106,-0.844719,-0.000364|C,0,1.286853,0.538749,0.000194|C,0,0.1 76454,1.38387,-0.000075|C,0,-1.110031,0.844894,-0.000185|C,0,-1.28666, -0.539018,0.000252|H,0,-0.31585,-2.474525,0.000015|H,0,1.984957,-1.510 96,0.000218|H,0,2.30111,0.963694,0.000537|H,0,0.31606,2.474652,0.00030 6|H,0,-1.985358,1.510684,-0.000405|H,0,-2.300948,-0.963691,0.000364||V ersion=EM64W-G09RevD.01|State=1-A|HF=-232.2575294|RMSD=7.501e-009|Dipo le=-0.0000001,-0.000067,0.0002452|Quadrupole=1.7521007,1.7518722,-3.50 39728,0.0007496,0.0010902,-0.0000341|PG=C01 [X(C6H6)]||@ The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 13:34:00 2014.