Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6876. 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 03-May-2018 ****************************************** %chk=H:\.Year 2\Inorganic Lab 052018\Project\bd316benzeneopt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=u ltrafine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=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; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1/1,7; 99/9=1/99; --------------- Benzene 6-31G 1 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.47335 -0.01567 0. C -0.07819 -0.01567 0. C 0.61934 1.19208 0. C -0.07831 2.40059 -0.0012 C -1.47314 2.40051 -0.00168 C -2.17074 1.1923 -0.00068 H -2.02311 -0.96799 0.00045 H 0.47131 -0.96819 0.00132 H 1.71902 1.19216 0.00063 H 0.47189 3.35273 -0.00126 H -2.02326 3.35279 -0.00263 H -3.27034 1.19249 -0.00086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,9) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,10) 1.0997 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,11) 1.0998 estimate D2E/DX2 ! ! R12 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,9) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.0113 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.984 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A18 A(5,6,12) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.9619 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,4,10) -179.9964 estimate D2E/DX2 ! ! D15 D(9,3,4,5) -179.9846 estimate D2E/DX2 ! ! D16 D(9,3,4,10) -0.0151 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D18 D(3,4,5,11) -179.9995 estimate D2E/DX2 ! ! D19 D(10,4,5,6) -179.9563 estimate D2E/DX2 ! ! D20 D(10,4,5,11) 0.0311 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D22 D(4,5,6,12) 179.9881 estimate D2E/DX2 ! ! D23 D(11,5,6,1) 179.975 estimate D2E/DX2 ! ! D24 D(11,5,6,12) 0.0007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473354 -0.015674 0.000000 2 6 0 -0.078194 -0.015674 0.000000 3 6 0 0.619344 1.192077 0.000000 4 6 0 -0.078310 2.400586 -0.001199 5 6 0 -1.473135 2.400508 -0.001678 6 6 0 -2.170736 1.192302 -0.000682 7 1 0 -2.023113 -0.967991 0.000450 8 1 0 0.471314 -0.968187 0.001315 9 1 0 1.719024 1.192157 0.000634 10 1 0 0.471890 3.352729 -0.001258 11 1 0 -2.023257 3.352789 -0.002631 12 1 0 -3.270340 1.192485 -0.000862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 10 H 3.889745 3.413024 2.165678 1.099680 2.165606 11 H 3.413055 3.889707 3.413506 2.165528 1.099761 12 H 2.165365 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 2.494427 0.000000 9 H 3.889760 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 4.321228 2.495147 12 H 1.099604 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 -0.176717 -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 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6865650 5.6862639 2.8432074 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 203.0307482098 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=27367412. 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) = -232.257529420 A.U. after 10 cycles NFock= 10 Conv=0.74D-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 0.81175 Alpha virt. eigenvalues -- 0.82131 0.83689 0.83693 0.91674 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 2.07656 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 4.804135 0.549906 -0.036556 -0.040333 -0.036557 0.550222 2 C 0.549906 4.804062 0.550256 -0.036548 -0.040330 -0.036550 3 C -0.036556 0.550256 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 4.804142 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 0.366776 -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 0.366776 -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 -0.084977 3 C -0.085014 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 -0.000001 4 C -0.000038 5 C 0.000004 6 C 0.000013 Electronic spatial extent (au): = 459.1156 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= -0.0011 YYZ= 0.0024 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -271.8262 YYYY= -271.8133 ZZZZ= -39.9819 XXXY= 0.0041 XXXZ= 0.0078 YYYX= 0.0063 YYYZ= 0.0024 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= 2.030307482098D+02 E-N=-9.433547626509D+02 KE= 2.298533249832D+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 1 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) 1.99908 -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) 1.06703 -0.03055 6 C 1 px Ryd( 3p) 0.00450 0.70264 7 C 1 py Val( 2p) 1.19745 -0.05261 8 C 1 py Ryd( 3p) 0.00531 1.11591 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 2.45995 12 C 1 dxz Ryd( 3d) 0.00051 1.95220 13 C 1 dyz Ryd( 3d) 0.00032 1.90257 14 C 1 dx2y2 Ryd( 3d) 0.00075 2.56439 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) 1.15012 -0.04462 21 C 2 px Ryd( 3p) 0.00502 0.96603 22 C 2 py Val( 2p) 1.11445 -0.03858 23 C 2 py Ryd( 3p) 0.00480 0.85256 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 2.56355 27 C 2 dxz Ryd( 3d) 0.00039 1.92044 28 C 2 dyz Ryd( 3d) 0.00044 1.93437 29 C 2 dx2y2 Ryd( 3d) 0.00063 2.46084 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) 1.17941 -0.04960 36 C 3 px Ryd( 3p) 0.00520 1.05900 37 C 3 py Val( 2p) 1.08504 -0.03362 38 C 3 py Ryd( 3p) 0.00461 0.75946 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 2.51302 42 C 3 dxz Ryd( 3d) 0.00035 1.90921 43 C 3 dyz Ryd( 3d) 0.00049 1.94545 44 C 3 dx2y2 Ryd( 3d) 0.00069 2.51103 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) 1.06703 -0.03059 51 C 4 px Ryd( 3p) 0.00450 0.70266 52 C 4 py Val( 2p) 1.19738 -0.05263 53 C 4 py Ryd( 3p) 0.00531 1.11580 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 2.45988 57 C 4 dxz Ryd( 3d) 0.00051 1.95215 58 C 4 dyz Ryd( 3d) 0.00032 1.90245 59 C 4 dx2y2 Ryd( 3d) 0.00075 2.56403 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 4.05097 65 C 5 px Val( 2p) 1.15029 -0.04467 66 C 5 px Ryd( 3p) 0.00502 0.96629 67 C 5 py Val( 2p) 1.11424 -0.03857 68 C 5 py Ryd( 3p) 0.00480 0.85223 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 2.56324 72 C 5 dxz Ryd( 3d) 0.00039 1.92060 73 C 5 dyz Ryd( 3d) 0.00044 1.93412 74 C 5 dx2y2 Ryd( 3d) 0.00063 2.46089 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) 1.17954 -0.04958 81 C 6 px Ryd( 3p) 0.00520 1.05907 82 C 6 py Val( 2p) 1.08497 -0.03360 83 C 6 py Ryd( 3p) 0.00461 0.75948 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 2.51305 87 C 6 dxz Ryd( 3d) 0.00035 1.90945 88 C 6 dyz Ryd( 3d) 0.00049 1.94533 89 C 6 dx2y2 Ryd( 3d) 0.00069 2.51130 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 2.54102 94 H 7 py Ryd( 2p) 0.00041 2.99543 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 2.83058 99 H 8 py Ryd( 2p) 0.00019 2.70579 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 2.93272 104 H 9 py Ryd( 2p) 0.00011 2.60350 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 2.54096 109 H 10 py Ryd( 2p) 0.00041 2.99523 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 2.83068 114 H 11 py Ryd( 2p) 0.00019 2.70539 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 2.93294 119 H 12 py Ryd( 2p) 0.00011 2.60353 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 0.7489 0.0281 0.2892 -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 -0.7315 -0.0033 -0.3309 -0.0362 0.0000 0.0000 0.0107 0.0000 0.0000 0.0128 -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 -0.6523 -0.0330 0.4679 -0.0153 0.0002 0.0000 -0.0165 0.0000 0.0000 0.0029 -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 0.6248 -0.0059 -0.5040 -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 -0.0074 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 0.1064 -0.0021 0.8342 -0.0168 -0.0001 0.0000 -0.0041 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 0.1241 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 3 s( 35.40%)p 1.82( 64.56%)d 0.00( 0.04%) -0.0001 0.5949 -0.0084 0.0006 -0.0792 0.0297 -0.7988 -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 0.0182 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 -0.0123 -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 0.6691 -0.0135 -0.5095 0.0103 0.0003 0.0000 -0.0159 0.0000 0.0000 0.0044 -0.0104 ( 37.87%) 0.6154* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 -0.0182 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 -0.6249 0.0060 0.5041 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 0.6523 0.0330 -0.4680 0.0153 0.0002 0.0000 -0.0165 0.0000 0.0000 0.0029 -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 0.7756 -0.0156 0.3250 -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 -0.7488 -0.0282 -0.2891 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 0.7313 0.0033 0.3310 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 0.1066 -0.0022 0.8342 -0.0168 0.0001 0.0000 0.0041 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 -0.1240 -0.0341 -0.7932 -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 0.0792 -0.0298 0.7989 0.0209 -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 0.6693 -0.0135 -0.5092 0.0102 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 0.7757 -0.0156 0.3248 -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 -0.1213 -0.0315 -0.9533 0.0000 0.0001 -0.0663 -0.0001 0.0000 0.2555 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 0.9838 0.0052 -0.1252 0.0000 -0.0007 -0.1181 0.0002 -0.0001 -0.0309 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 -0.9782 0.1682 -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 -0.1698 -0.3145 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 0.0458 0.0014 -0.0001 -0.1723 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 -0.1201 -0.0034 0.0152 0.0000 0.0001 -0.9604 0.0000 -0.0005 -0.2497 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 0.7644 -0.0192 -0.5824 0.0000 0.0002 0.2545 0.0000 0.0000 -0.0703 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 -0.6009 0.0324 -0.7889 0.0000 -0.0004 -0.0328 0.0000 0.0000 -0.1176 0.0000 34. (0.00061) RY*( 3) C 2 s( 0.00%)p 1.00( 1.48%)d66.43( 98.52%) 0.0000 0.0000 0.0003 0.0001 0.0000 -0.0001 0.0000 -0.0001 -0.0089 0.1215 -0.0001 0.5663 0.8151 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 0.0002 -0.0068 -0.9339 -0.0003 0.3434 -0.0995 -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 -0.0156 0.0130 0.0123 0.0000 0.0005 -0.1718 -0.0005 -0.0001 0.0482 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 0.0734 -0.0212 0.0962 0.0000 0.0002 -0.2648 0.0000 0.0005 -0.9563 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 0.8863 0.0122 0.3716 0.0000 0.0002 -0.1882 -0.0001 0.0000 -0.1852 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 0.0157 -0.3834 -0.0375 0.9146 0.0000 0.0003 0.0859 -0.0001 0.0002 -0.0867 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 -0.3426 0.9312 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 0.0007 -0.0002 0.0000 0.0000 0.0000 -0.0004 0.0068 0.9335 0.0000 -0.3584 -0.0075 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 0.1261 0.0005 -0.0005 0.1262 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 0.0470 0.0246 -0.1115 0.0000 -0.0001 0.6968 -0.0004 0.0004 -0.7065 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 0.1221 0.0315 0.9532 0.0000 0.0001 -0.0664 0.0001 0.0000 0.2555 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 0.9837 0.0051 -0.1259 0.0000 0.0007 0.1183 0.0000 -0.0001 0.0303 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 0.9889 -0.0823 -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 -0.0874 0.3473 -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 -0.0027 -0.0032 -0.0211 -0.0197 0.0000 0.0004 0.0439 -0.0007 -0.0001 -0.1730 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 -0.1201 -0.0034 0.0156 0.0000 -0.0004 0.9607 0.0001 0.0005 0.2485 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 -0.7650 0.0193 0.5816 0.0000 0.0001 0.2545 -0.0001 0.0000 -0.0704 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 0.0246 -0.6002 0.0323 -0.7894 0.0000 0.0004 0.0322 0.0000 -0.0001 0.1177 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 -0.6346 -0.7633 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 -0.1881 0.3037 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 -0.1723 0.0007 0.0003 0.0466 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 -0.0161 0.0732 -0.0213 0.0963 0.0000 -0.0001 0.2641 0.0004 0.0000 0.9565 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 -0.8865 -0.0123 -0.3710 0.0000 0.0000 -0.1882 0.0001 0.0000 -0.1852 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 -0.3829 -0.0375 0.9148 0.0000 -0.0003 -0.0854 0.0000 -0.0001 0.0872 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.47%)d66.99( 98.53%) 0.0000 0.0000 0.0003 0.0001 0.0000 0.0000 0.0000 -0.0001 -0.0088 0.1210 -0.0002 0.4227 -0.8981 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 -0.2580 -0.2472 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 0.1276 -0.0002 0.0004 0.1246 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 0.0466 0.0246 -0.1117 0.0000 0.0002 -0.6957 0.0000 0.0005 0.7075 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 -0.0009 -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 0.7489 0.0281 0.2892 -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 -0.7315 -0.0033 -0.3309 -0.0362 0.0000 0.0000 0.0107 0.0000 0.0000 0.0128 -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 -0.6523 -0.0330 0.4679 -0.0153 0.0002 0.0000 -0.0165 0.0000 0.0000 0.0029 -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 0.6248 -0.0059 -0.5040 -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 0.0074 -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 -0.1064 0.0021 -0.8342 0.0168 0.0001 0.0000 0.0041 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 -0.1241 -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 3 s( 35.40%)p 1.82( 64.56%)d 0.00( 0.04%) 0.0001 -0.5949 0.0084 -0.0006 0.0792 -0.0297 0.7988 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 -0.0182 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 0.0123 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 -0.6691 0.0135 0.5095 -0.0103 -0.0003 0.0000 0.0159 0.0000 0.0000 -0.0044 0.0104 ( 62.13%) -0.7882* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 0.0182 -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 0.6249 -0.0060 -0.5041 -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 -0.6523 -0.0330 0.4680 -0.0153 -0.0002 0.0000 0.0165 0.0000 0.0000 -0.0029 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 -0.7756 0.0156 -0.3250 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 -0.7488 -0.0282 -0.2891 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 0.7313 0.0033 0.3310 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 -0.1066 0.0022 -0.8342 0.0168 -0.0001 0.0000 -0.0041 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 0.1240 0.0341 0.7932 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 -0.0792 0.0298 -0.7989 -0.0209 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 -0.6693 0.0135 0.5092 -0.0102 -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 -0.7757 0.0156 -0.3248 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 18.9 3.8 90.0 206.6 3.8 2. BD ( 1) C 1 - C 6 90.0 142.7 90.0 146.6 3.8 90.0 318.9 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 78.9 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 90.0 138.9 3.8 90.0 326.6 3.8 10. BD ( 1) C 4 - C 5 90.0 202.7 90.0 198.9 3.8 90.0 26.6 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 90.0 258.9 3.8 90.0 86.6 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 3.51010 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 2.98116 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 0.76402 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 2.42628 80. RY*( 9) C 6 0.00000 1.78443 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 0.58904 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004766787 -0.008465426 -0.000014773 2 6 0.004733003 -0.008618757 0.000121131 3 6 0.009679873 0.000386317 -0.000048270 4 6 0.005121028 0.008193019 0.000032795 5 6 -0.005014533 0.008471161 0.000011915 6 6 -0.009723514 0.000106751 -0.000055607 7 1 0.004336037 0.007506518 0.000001333 8 1 -0.004325352 0.007536992 -0.000045550 9 1 -0.008715021 -0.000004668 -0.000007809 10 1 -0.004388129 -0.007530346 -0.000016832 11 1 0.004399578 -0.007573341 0.000015660 12 1 0.008663817 -0.000008219 0.000006007 ------------------------------------------------------------------- Cartesian Forces: Max 0.009723514 RMS 0.005333617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008758511 RMS 0.002921684 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02155 0.02156 0.02157 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-1.35643363D-03 EMin= 2.15189816D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00786528 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00099 0.00000 0.00214 0.00214 2.63861 R2 2.63584 0.00112 0.00000 0.00242 0.00242 2.63827 R3 2.07796 -0.00867 0.00000 -0.02560 -0.02560 2.05236 R4 2.63562 0.00121 0.00000 0.00260 0.00260 2.63822 R5 2.07805 -0.00869 0.00000 -0.02567 -0.02567 2.05238 R6 2.63697 0.00078 0.00000 0.00167 0.00167 2.63865 R7 2.07809 -0.00872 0.00000 -0.02574 -0.02574 2.05235 R8 2.63584 0.00112 0.00000 0.00238 0.00238 2.63822 R9 2.07809 -0.00872 0.00000 -0.02575 -0.02575 2.05235 R10 2.63643 0.00101 0.00000 0.00217 0.00217 2.63860 R11 2.07825 -0.00876 0.00000 -0.02588 -0.02588 2.05237 R12 2.07795 -0.00866 0.00000 -0.02559 -0.02559 2.05236 A1 2.09437 -0.00001 0.00000 0.00000 0.00000 2.09436 A2 2.09435 0.00000 0.00000 -0.00001 -0.00001 2.09434 A3 2.09447 0.00001 0.00000 0.00001 0.00001 2.09448 A4 2.09455 -0.00003 0.00000 -0.00011 -0.00011 2.09443 A5 2.09406 0.00003 0.00000 0.00018 0.00018 2.09424 A6 2.09458 0.00000 0.00000 -0.00006 -0.00006 2.09451 A7 2.09429 0.00003 0.00000 0.00010 0.00010 2.09439 A8 2.09462 -0.00002 0.00000 -0.00008 -0.00008 2.09454 A9 2.09427 -0.00001 0.00000 -0.00002 -0.00002 2.09426 A10 2.09429 0.00003 0.00000 0.00007 0.00007 2.09436 A11 2.09407 0.00002 0.00000 0.00016 0.00016 2.09423 A12 2.09483 -0.00005 0.00000 -0.00024 -0.00024 2.09459 A13 2.09448 0.00000 0.00000 -0.00004 -0.00004 2.09444 A14 2.09459 -0.00002 0.00000 -0.00012 -0.00012 2.09447 A15 2.09411 0.00003 0.00000 0.00016 0.00016 2.09428 A16 2.09440 -0.00001 0.00000 -0.00001 -0.00001 2.09439 A17 2.09453 0.00000 0.00000 -0.00003 -0.00003 2.09450 A18 2.09426 0.00001 0.00000 0.00004 0.00004 2.09430 D1 0.00056 -0.00002 0.00000 -0.00067 -0.00067 -0.00010 D2 3.14078 0.00002 0.00000 0.00086 0.00086 -3.14155 D3 -3.14112 -0.00001 0.00000 -0.00065 -0.00065 3.14142 D4 -0.00091 0.00002 0.00000 0.00087 0.00087 -0.00003 D5 0.00026 -0.00001 0.00000 -0.00036 -0.00036 -0.00010 D6 3.14140 0.00001 0.00000 0.00024 0.00024 -3.14154 D7 -3.14124 -0.00001 0.00000 -0.00038 -0.00038 3.14157 D8 -0.00010 0.00001 0.00000 0.00022 0.00022 0.00012 D9 -0.00099 0.00003 0.00000 0.00120 0.00120 0.00021 D10 3.14093 0.00002 0.00000 0.00082 0.00082 -3.14144 D11 -3.14120 -0.00001 0.00000 -0.00033 -0.00033 -3.14153 D12 0.00072 -0.00002 0.00000 -0.00071 -0.00071 0.00001 D13 0.00060 -0.00002 0.00000 -0.00070 -0.00070 -0.00011 D14 -3.14153 0.00000 0.00000 -0.00016 -0.00016 3.14149 D15 -3.14132 -0.00001 0.00000 -0.00032 -0.00032 3.14154 D16 -0.00026 0.00000 0.00000 0.00022 0.00022 -0.00005 D17 0.00023 -0.00001 0.00000 -0.00032 -0.00032 -0.00009 D18 -3.14158 0.00000 0.00000 0.00009 0.00009 -3.14149 D19 -3.14083 -0.00002 0.00000 -0.00086 -0.00086 3.14150 D20 0.00054 -0.00001 0.00000 -0.00045 -0.00045 0.00009 D21 -0.00066 0.00002 0.00000 0.00085 0.00085 0.00019 D22 3.14138 0.00001 0.00000 0.00025 0.00025 -3.14155 D23 3.14116 0.00001 0.00000 0.00044 0.00044 -3.14159 D24 0.00001 0.00000 0.00000 -0.00016 -0.00016 -0.00014 Item Value Threshold Converged? Maximum Force 0.008759 0.000015 NO RMS Force 0.002922 0.000010 NO Maximum Displacement 0.023640 0.000060 NO RMS Displacement 0.007865 0.000040 NO Predicted change in Energy=-6.809316D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473946 -0.016755 0.000075 2 6 0 -0.077656 -0.016785 0.000585 3 6 0 0.620457 1.192222 -0.000089 4 6 0 -0.077635 2.401499 -0.001025 5 6 0 -1.473721 2.401527 -0.001418 6 6 0 -2.171938 1.192350 -0.000984 7 1 0 -2.016945 -0.957332 0.000435 8 1 0 0.465214 -0.957447 0.001373 9 1 0 1.706514 1.192317 0.000166 10 1 0 0.465598 3.341934 -0.001452 11 1 0 -2.016808 3.342056 -0.002241 12 1 0 -3.258003 1.192521 -0.001335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396290 0.000000 3 C 2.418295 1.396087 0.000000 4 C 2.792426 2.418285 1.396311 0.000000 5 C 2.418283 2.792352 2.418263 1.396086 0.000000 6 C 1.396112 2.418269 2.792395 2.418294 1.396287 7 H 1.086063 2.155335 3.402421 3.878489 3.402503 8 H 2.155283 1.086073 2.155268 3.402530 3.878425 9 H 3.402526 2.155270 1.086057 2.155298 3.402364 10 H 3.878482 3.402369 2.155282 1.086056 2.155301 11 H 3.402399 3.878419 3.402492 2.155235 1.086066 12 H 2.155275 3.402503 3.878460 3.402406 2.155309 6 7 8 9 10 6 C 0.000000 7 H 2.155263 0.000000 8 H 3.402382 2.482159 0.000000 9 H 3.878452 4.299435 2.482400 0.000000 10 H 3.402544 4.964545 4.299381 2.482081 0.000000 11 H 2.155297 4.299389 4.964491 4.299361 2.482405 12 H 1.086065 2.482357 4.299385 4.964517 4.299439 11 12 11 H 0.000000 12 H 2.482150 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 -1.335761 -0.406391 0.000004 2 6 0 -0.315820 -1.359989 0.000067 3 6 0 1.019810 -0.953600 -0.000055 4 6 0 1.335726 0.406504 0.000008 5 6 0 0.315934 1.359960 0.000061 6 6 0 -1.019889 0.953518 -0.000057 7 1 0 -2.374763 -0.722630 -0.000065 8 1 0 -0.561676 -2.417868 0.000078 9 1 0 1.813217 -1.695237 -0.000148 10 1 0 2.374802 0.722479 0.000009 11 1 0 0.561541 2.417890 0.000015 12 1 0 -1.813119 1.695355 -0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6908695 5.6907068 2.8453941 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 203.2654358703 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 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\Project\bd316benzeneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.839611 0.000000 0.000000 0.543189 Ang= 65.80 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=27367412. 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) = -232.258204122 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095713 0.000021611 -0.000002515 2 6 -0.000100313 -0.000021360 -0.000014047 3 6 -0.000058817 0.000103510 0.000010697 4 6 0.000064804 -0.000117791 -0.000000281 5 6 -0.000059543 -0.000070778 -0.000014946 6 6 0.000055199 0.000077269 0.000014711 7 1 -0.000099728 -0.000166339 0.000003632 8 1 0.000104352 -0.000157929 0.000000380 9 1 0.000197814 -0.000012399 0.000002713 10 1 0.000084721 0.000179909 -0.000001338 11 1 -0.000091439 0.000170462 0.000004228 12 1 -0.000192764 -0.000006164 -0.000003233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197814 RMS 0.000090931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198163 RMS 0.000081972 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.75D-04 DEPred=-6.81D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 6.33D-02 DXNew= 5.0454D-01 1.8981D-01 Trust test= 9.91D-01 RLast= 6.33D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02156 0.02156 0.02157 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33710 0.33718 Eigenvalues --- 0.33719 0.33723 0.33726 0.34631 0.42113 Eigenvalues --- 0.42129 0.46348 0.46443 0.46463 0.46468 RFO step: Lambda=-3.82630568D-07 EMin= 2.15190311D-02 Quartic linear search produced a step of -0.01935. Iteration 1 RMS(Cart)= 0.00030472 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63861 0.00010 -0.00004 0.00025 0.00021 2.63881 R2 2.63827 0.00018 -0.00005 0.00043 0.00039 2.63866 R3 2.05236 0.00019 0.00050 0.00004 0.00053 2.05289 R4 2.63822 0.00019 -0.00005 0.00046 0.00041 2.63863 R5 2.05238 0.00019 0.00050 0.00002 0.00052 2.05290 R6 2.63865 0.00009 -0.00003 0.00022 0.00019 2.63884 R7 2.05235 0.00020 0.00050 0.00004 0.00054 2.05289 R8 2.63822 0.00020 -0.00005 0.00046 0.00042 2.63863 R9 2.05235 0.00020 0.00050 0.00005 0.00054 2.05289 R10 2.63860 0.00010 -0.00004 0.00025 0.00021 2.63881 R11 2.05237 0.00019 0.00050 0.00003 0.00053 2.05290 R12 2.05236 0.00019 0.00050 0.00003 0.00053 2.05289 A1 2.09436 0.00001 0.00000 0.00003 0.00003 2.09440 A2 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A3 2.09448 -0.00001 0.00000 -0.00003 -0.00003 2.09445 A4 2.09443 -0.00001 0.00000 -0.00003 -0.00003 2.09440 A5 2.09424 0.00002 0.00000 0.00009 0.00009 2.09433 A6 2.09451 -0.00001 0.00000 -0.00006 -0.00006 2.09446 A7 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A8 2.09454 -0.00001 0.00000 -0.00008 -0.00008 2.09446 A9 2.09426 0.00001 0.00000 0.00008 0.00008 2.09433 A10 2.09436 0.00001 0.00000 0.00004 0.00003 2.09440 A11 2.09423 0.00001 0.00000 0.00009 0.00009 2.09432 A12 2.09459 -0.00002 0.00000 -0.00013 -0.00012 2.09447 A13 2.09444 -0.00001 0.00000 -0.00004 -0.00004 2.09440 A14 2.09447 0.00000 0.00000 -0.00002 -0.00002 2.09445 A15 2.09428 0.00001 0.00000 0.00006 0.00005 2.09433 A16 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A17 2.09450 -0.00001 0.00000 -0.00004 -0.00004 2.09446 A18 2.09430 0.00001 0.00000 0.00004 0.00004 2.09434 D1 -0.00010 0.00000 0.00001 0.00012 0.00013 0.00003 D2 -3.14155 0.00000 -0.00002 -0.00003 -0.00005 3.14158 D3 3.14142 0.00000 0.00001 0.00019 0.00020 -3.14157 D4 -0.00003 0.00000 -0.00002 0.00004 0.00002 -0.00001 D5 -0.00010 0.00000 0.00001 0.00010 0.00011 0.00001 D6 -3.14154 0.00000 0.00000 -0.00004 -0.00005 -3.14159 D7 3.14157 0.00000 0.00001 0.00003 0.00004 -3.14158 D8 0.00012 0.00000 0.00000 -0.00011 -0.00012 0.00000 D9 0.00021 -0.00001 -0.00002 -0.00023 -0.00025 -0.00005 D10 -3.14144 0.00000 -0.00002 -0.00014 -0.00016 3.14158 D11 -3.14153 0.00000 0.00001 -0.00008 -0.00007 3.14158 D12 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 D13 -0.00011 0.00000 0.00001 0.00012 0.00014 0.00003 D14 3.14149 0.00000 0.00000 0.00012 0.00012 -3.14158 D15 3.14154 0.00000 0.00001 0.00004 0.00004 3.14158 D16 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D17 -0.00009 0.00000 0.00001 0.00010 0.00010 0.00001 D18 -3.14149 0.00000 0.00000 -0.00012 -0.00012 3.14158 D19 3.14150 0.00000 0.00002 0.00010 0.00012 -3.14157 D20 0.00009 0.00000 0.00001 -0.00011 -0.00010 0.00000 D21 0.00019 -0.00001 -0.00002 -0.00021 -0.00023 -0.00003 D22 -3.14155 0.00000 0.00000 -0.00006 -0.00007 3.14157 D23 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D24 -0.00014 0.00000 0.00000 0.00015 0.00015 0.00001 Item Value Threshold Converged? Maximum Force 0.000198 0.000015 NO RMS Force 0.000082 0.000010 NO Maximum Displacement 0.000849 0.000060 NO RMS Displacement 0.000305 0.000040 NO Predicted change in Energy=-4.741875D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473996 -0.016889 0.000058 2 6 0 -0.077596 -0.016955 0.000490 3 6 0 0.620619 1.192240 -0.000034 4 6 0 -0.077530 2.401601 -0.001048 5 6 0 -1.473836 2.401667 -0.001503 6 6 0 -2.172097 1.192390 -0.000930 7 1 0 -2.017162 -0.957694 0.000488 8 1 0 0.465470 -0.957820 0.001269 9 1 0 1.706963 1.192258 0.000311 10 1 0 0.465756 3.342336 -0.001471 11 1 0 -2.017019 3.342465 -0.002276 12 1 0 -3.258442 1.192509 -0.001265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396400 0.000000 3 C 2.418554 1.396302 0.000000 4 C 2.792706 2.418556 1.396411 0.000000 5 C 2.418556 2.792709 2.418564 1.396305 0.000000 6 C 1.396317 2.418564 2.792716 2.418554 1.396396 7 H 1.086344 2.155667 3.402955 3.879050 3.403015 8 H 2.155663 1.086346 2.155652 3.403023 3.879055 9 H 3.403019 2.155655 1.086345 2.155673 3.402963 10 H 3.879050 3.402951 2.155666 1.086344 2.155661 11 H 3.402960 3.879056 3.403029 2.155654 1.086347 12 H 2.155664 3.403026 3.879061 3.402955 2.155663 6 7 8 9 10 6 C 0.000000 7 H 2.155659 0.000000 8 H 3.402965 2.482632 0.000000 9 H 3.879061 4.300163 2.482769 0.000000 10 H 3.403020 4.965394 4.300157 2.482626 0.000000 11 H 2.155661 4.300159 4.965402 4.300168 2.482776 12 H 1.086344 2.482770 4.300167 4.965405 4.300164 11 12 11 H 0.000000 12 H 2.482628 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 0.048094 -1.395525 0.000000 2 6 0 1.232633 -0.656066 -0.000013 3 6 0 1.184522 0.739407 0.000014 4 6 0 -0.048149 1.395523 -0.000002 5 6 0 -1.232607 0.656113 -0.000012 6 6 0 -1.184493 -0.739453 0.000010 7 1 0 0.085589 -2.481221 0.000001 8 1 0 2.191562 -1.166558 -0.000010 9 1 0 2.106011 1.314737 0.000012 10 1 0 -0.085505 2.481224 0.000004 11 1 0 -2.191601 1.166487 -0.000009 12 1 0 -2.106054 -1.314667 0.000021 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6893609 5.6893098 2.8446677 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 203.2377481173 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 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\Project\bd316benzeneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.793083 0.000000 0.000000 -0.609113 Ang= -75.05 deg. Keep R1 ints in memory in canonical form, NReq=27367412. 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. SCF Done: E(RB3LYP) = -232.258203596 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037745 -0.000000791 -0.000000634 2 6 -0.000040960 -0.000012527 0.000003620 3 6 -0.000020432 0.000058324 -0.000004092 4 6 0.000037806 -0.000042798 0.000001060 5 6 -0.000033884 -0.000029981 0.000002465 6 6 0.000020375 0.000028087 -0.000001684 7 1 -0.000003429 0.000002219 0.000000057 8 1 0.000003224 0.000003329 -0.000000534 9 1 -0.000000549 -0.000005196 0.000000629 10 1 -0.000005597 0.000002812 -0.000000304 11 1 0.000005482 0.000001299 -0.000000452 12 1 0.000000221 -0.000004777 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058324 RMS 0.000019573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047916 RMS 0.000009813 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 5.26D-07 DEPred=-4.74D-07 R=-1.11D+00 Trust test=-1.11D+00 RLast= 1.65D-03 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.02157 0.02163 0.15834 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.21993 0.22000 0.22004 0.33708 0.33717 Eigenvalues --- 0.33718 0.33722 0.33726 0.34807 0.42113 Eigenvalues --- 0.42130 0.44522 0.46452 0.46467 0.50637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.98256 0.01744 Iteration 1 RMS(Cart)= 0.00002442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63881 -0.00004 0.00000 -0.00007 -0.00007 2.63874 R2 2.63866 0.00000 -0.00001 0.00000 0.00000 2.63865 R3 2.05289 0.00000 -0.00001 0.00002 0.00001 2.05290 R4 2.63863 0.00001 -0.00001 0.00004 0.00003 2.63866 R5 2.05290 0.00000 -0.00001 0.00001 0.00000 2.05290 R6 2.63884 -0.00005 0.00000 -0.00010 -0.00010 2.63874 R7 2.05289 0.00000 -0.00001 0.00002 0.00001 2.05290 R8 2.63863 0.00001 -0.00001 0.00003 0.00002 2.63866 R9 2.05289 0.00000 -0.00001 0.00002 0.00001 2.05290 R10 2.63881 -0.00003 0.00000 -0.00006 -0.00007 2.63874 R11 2.05290 0.00000 -0.00001 0.00001 0.00000 2.05290 R12 2.05289 0.00000 -0.00001 0.00002 0.00001 2.05290 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A2 2.09434 0.00001 0.00000 0.00003 0.00003 2.09437 A3 2.09445 0.00000 0.00000 -0.00003 -0.00003 2.09442 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09433 0.00000 0.00000 0.00003 0.00002 2.09435 A6 2.09446 0.00000 0.00000 -0.00002 -0.00002 2.09443 A7 2.09439 0.00000 0.00000 0.00001 0.00001 2.09439 A8 2.09446 -0.00001 0.00000 -0.00004 -0.00004 2.09442 A9 2.09433 0.00001 0.00000 0.00004 0.00004 2.09437 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A11 2.09432 0.00001 0.00000 0.00004 0.00004 2.09436 A12 2.09447 -0.00001 0.00000 -0.00004 -0.00003 2.09444 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09445 -0.00001 0.00000 -0.00004 -0.00004 2.09442 A15 2.09433 0.00001 0.00000 0.00004 0.00004 2.09437 A16 2.09439 0.00000 0.00000 0.00001 0.00001 2.09439 A17 2.09446 0.00000 0.00000 -0.00003 -0.00003 2.09443 A18 2.09434 0.00000 0.00000 0.00002 0.00002 2.09436 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D2 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00005 0.00000 0.00000 0.00005 0.00006 0.00001 D10 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D11 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D12 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D13 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D14 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D15 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D16 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D19 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D21 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D22 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D23 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D24 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000048 0.000015 NO RMS Force 0.000010 0.000010 YES Maximum Displacement 0.000058 0.000060 YES RMS Displacement 0.000024 0.000040 YES Predicted change in Energy=-6.235844D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473979 -0.016883 0.000059 2 6 0 -0.077617 -0.016948 0.000507 3 6 0 0.620600 1.192264 -0.000051 4 6 0 -0.077521 2.401580 -0.001044 5 6 0 -1.473840 2.401645 -0.001486 6 6 0 -2.172078 1.192395 -0.000939 7 1 0 -2.017176 -0.957674 0.000488 8 1 0 0.465475 -0.957800 0.001283 9 1 0 1.706948 1.192241 0.000294 10 1 0 0.465734 3.342337 -0.001473 11 1 0 -2.016989 3.342464 -0.002262 12 1 0 -3.258426 1.192485 -0.001286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396362 0.000000 3 C 2.418532 1.396317 0.000000 4 C 2.792679 2.418528 1.396359 0.000000 5 C 2.418528 2.792674 2.418528 1.396318 0.000000 6 C 1.396316 2.418528 2.792678 2.418532 1.396360 7 H 1.086348 2.155656 3.402954 3.879027 3.402975 8 H 2.155645 1.086348 2.155654 3.402982 3.879023 9 H 3.402980 2.155646 1.086348 2.155651 3.402950 10 H 3.879027 3.402944 2.155644 1.086348 2.155655 11 H 3.402951 3.879023 3.402975 2.155643 1.086348 12 H 2.155649 3.402980 3.879026 3.402949 2.155647 6 7 8 9 10 6 C 0.000000 7 H 2.155642 0.000000 8 H 3.402944 2.482651 0.000000 9 H 3.879026 4.300143 2.482727 0.000000 10 H 3.402985 4.965374 4.300138 2.482646 0.000000 11 H 2.155656 4.300139 4.965371 4.300136 2.482723 12 H 1.086348 2.482718 4.300136 4.965374 4.300143 11 12 11 H 0.000000 12 H 2.482655 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 -1.241728 -0.638652 0.000000 2 6 0 -0.067748 -1.394693 0.000003 3 6 0 1.173954 -0.756039 -0.000003 4 6 0 1.241716 0.638674 0.000000 5 6 0 0.067773 1.394692 0.000002 6 6 0 -1.173967 0.756018 -0.000002 7 1 0 -2.207772 -1.135553 -0.000001 8 1 0 -0.120509 -2.479759 0.000004 9 1 0 2.087306 -1.344205 -0.000004 10 1 0 2.207791 1.135516 0.000000 11 1 0 0.120468 2.479761 0.000002 12 1 0 -2.087284 1.344240 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6894666 5.6894447 2.8447278 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 203.2397223836 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 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\Project\bd316benzeneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.844532 0.000000 0.000000 0.535505 Ang= 64.76 deg. Keep R1 ints in memory in canonical form, NReq=27367412. 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. SCF Done: E(RB3LYP) = -232.258204072 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013282 -0.000009543 0.000000070 2 6 -0.000017217 -0.000012657 -0.000000652 3 6 0.000000934 0.000013495 0.000000720 4 6 0.000021289 -0.000010378 -0.000000106 5 6 -0.000017285 -0.000007166 -0.000000537 6 6 -0.000000912 0.000026293 0.000000443 7 1 0.000000169 0.000002340 0.000000047 8 1 0.000001662 0.000004111 0.000000012 9 1 -0.000002115 -0.000001729 -0.000000040 10 1 -0.000004542 0.000000151 -0.000000022 11 1 0.000002655 -0.000001685 0.000000120 12 1 0.000002079 -0.000003232 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026293 RMS 0.000008481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012993 RMS 0.000003815 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.76D-07 DEPred=-6.24D-09 R= 7.63D+01 Trust test= 7.63D+01 RLast= 2.19D-04 DXMaxT set to 1.50D-01 ITU= 0 -1 1 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.02157 0.02207 0.12205 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16777 Eigenvalues --- 0.21957 0.22000 0.22051 0.32740 0.33715 Eigenvalues --- 0.33718 0.33722 0.33726 0.33853 0.36517 Eigenvalues --- 0.42113 0.42130 0.46199 0.46463 0.54896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.43107 -0.42483 -0.00624 Iteration 1 RMS(Cart)= 0.00001667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63874 -0.00001 -0.00003 -0.00001 -0.00004 2.63870 R2 2.63865 0.00001 0.00000 0.00004 0.00004 2.63869 R3 2.05290 0.00000 0.00001 -0.00001 0.00000 2.05290 R4 2.63866 0.00001 0.00001 0.00002 0.00003 2.63869 R5 2.05290 0.00000 0.00000 -0.00001 -0.00001 2.05289 R6 2.63874 -0.00001 -0.00004 0.00000 -0.00005 2.63869 R7 2.05290 0.00000 0.00001 -0.00001 0.00000 2.05290 R8 2.63866 0.00001 0.00001 0.00003 0.00004 2.63870 R9 2.05290 0.00000 0.00001 -0.00001 0.00000 2.05290 R10 2.63874 -0.00001 -0.00003 -0.00002 -0.00005 2.63869 R11 2.05290 0.00000 0.00000 -0.00001 -0.00001 2.05289 R12 2.05290 0.00000 0.00001 -0.00001 0.00000 2.05290 A1 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09437 0.00000 0.00001 -0.00001 0.00001 2.09438 A3 2.09442 0.00000 -0.00001 0.00000 -0.00001 2.09441 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A5 2.09435 0.00000 0.00001 0.00004 0.00005 2.09440 A6 2.09443 0.00000 -0.00001 -0.00003 -0.00004 2.09439 A7 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09442 0.00000 -0.00002 0.00000 -0.00002 2.09440 A9 2.09437 0.00000 0.00002 0.00000 0.00002 2.09439 A10 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A11 2.09436 0.00000 0.00002 0.00003 0.00005 2.09441 A12 2.09444 -0.00001 -0.00002 -0.00004 -0.00005 2.09438 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A14 2.09442 0.00000 -0.00002 0.00001 -0.00001 2.09440 A15 2.09437 0.00000 0.00002 0.00000 0.00002 2.09439 A16 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.09443 0.00000 -0.00001 -0.00003 -0.00004 2.09439 A18 2.09436 0.00000 0.00001 0.00003 0.00004 2.09440 D1 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14159 D4 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 D5 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00000 D10 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D11 -3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D12 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D13 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 D14 3.14159 0.00000 -0.00001 0.00001 0.00001 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D17 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D18 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D19 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D20 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D21 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 D22 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000054 0.000060 YES RMS Displacement 0.000017 0.000040 YES Predicted change in Energy=-1.965796D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3964 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3963 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3963 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0863 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3964 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0863 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3963 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3964 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0863 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9999 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9988 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0013 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0001 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9977 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0022 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0015 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.9985 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9999 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.9978 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0023 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0001 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0012 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.9987 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.002 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.998 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0003 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0003 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0002 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0001 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9998 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0001 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0006 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0002 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0002 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0002 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0003 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -180.0003 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) -180.0 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 0.0001 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0002 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) -179.9998 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 179.9998 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0001 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0004 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) -179.9998 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 180.0001 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) -0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473979 -0.016883 0.000059 2 6 0 -0.077617 -0.016948 0.000507 3 6 0 0.620600 1.192264 -0.000051 4 6 0 -0.077521 2.401580 -0.001044 5 6 0 -1.473840 2.401645 -0.001486 6 6 0 -2.172078 1.192395 -0.000939 7 1 0 -2.017176 -0.957674 0.000488 8 1 0 0.465475 -0.957800 0.001283 9 1 0 1.706948 1.192241 0.000294 10 1 0 0.465734 3.342337 -0.001473 11 1 0 -2.016989 3.342464 -0.002262 12 1 0 -3.258426 1.192485 -0.001286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396362 0.000000 3 C 2.418532 1.396317 0.000000 4 C 2.792679 2.418528 1.396359 0.000000 5 C 2.418528 2.792674 2.418528 1.396318 0.000000 6 C 1.396316 2.418528 2.792678 2.418532 1.396360 7 H 1.086348 2.155656 3.402954 3.879027 3.402975 8 H 2.155645 1.086348 2.155654 3.402982 3.879023 9 H 3.402980 2.155646 1.086348 2.155651 3.402950 10 H 3.879027 3.402944 2.155644 1.086348 2.155655 11 H 3.402951 3.879023 3.402975 2.155643 1.086348 12 H 2.155649 3.402980 3.879026 3.402949 2.155647 6 7 8 9 10 6 C 0.000000 7 H 2.155642 0.000000 8 H 3.402944 2.482651 0.000000 9 H 3.879026 4.300143 2.482727 0.000000 10 H 3.402985 4.965374 4.300138 2.482646 0.000000 11 H 2.155656 4.300139 4.965371 4.300136 2.482723 12 H 1.086348 2.482718 4.300136 4.965374 4.300143 11 12 11 H 0.000000 12 H 2.482655 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 -1.241728 -0.638652 0.000000 2 6 0 -0.067748 -1.394693 0.000003 3 6 0 1.173954 -0.756039 -0.000003 4 6 0 1.241716 0.638674 0.000000 5 6 0 0.067773 1.394692 0.000002 6 6 0 -1.173967 0.756018 -0.000002 7 1 0 -2.207772 -1.135553 -0.000001 8 1 0 -0.120509 -2.479759 0.000004 9 1 0 2.087306 -1.344205 -0.000004 10 1 0 2.207791 1.135516 0.000000 11 1 0 0.120468 2.479761 0.000002 12 1 0 -2.087284 1.344240 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6894666 5.6894447 2.8447278 ********************************************************************** 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 -10.18774 -10.18718 -10.18718 Alpha occ. eigenvalues -- -10.18692 -0.84671 -0.74000 -0.74000 -0.59736 Alpha occ. eigenvalues -- -0.59736 -0.51787 -0.45817 -0.43851 -0.41653 Alpha occ. eigenvalues -- -0.41653 -0.35994 -0.33960 -0.33960 -0.24690 Alpha occ. eigenvalues -- -0.24690 Alpha virt. eigenvalues -- 0.00264 0.00264 0.09108 0.14509 0.14509 Alpha virt. eigenvalues -- 0.16182 0.18179 0.18179 0.19063 0.30065 Alpha virt. eigenvalues -- 0.30065 0.31814 0.31814 0.46729 0.52701 Alpha virt. eigenvalues -- 0.54814 0.55038 0.56101 0.59186 0.60116 Alpha virt. eigenvalues -- 0.60116 0.60154 0.60154 0.62462 0.62463 Alpha virt. eigenvalues -- 0.66710 0.66710 0.74247 0.81973 0.81973 Alpha virt. eigenvalues -- 0.82614 0.84417 0.84417 0.92450 0.93694 Alpha virt. eigenvalues -- 0.93694 0.95831 1.07890 1.07890 1.12952 Alpha virt. eigenvalues -- 1.12952 1.20165 1.26173 1.30043 1.40666 Alpha virt. eigenvalues -- 1.40666 1.42834 1.42834 1.43144 1.43144 Alpha virt. eigenvalues -- 1.74990 1.75775 1.81458 1.88184 1.92334 Alpha virt. eigenvalues -- 1.92335 1.96897 1.96897 1.97796 1.97796 Alpha virt. eigenvalues -- 2.02378 2.07399 2.07399 2.29635 2.29635 Alpha virt. eigenvalues -- 2.35628 2.35628 2.36675 2.41072 2.41472 Alpha virt. eigenvalues -- 2.41473 2.44332 2.44332 2.49442 2.49442 Alpha virt. eigenvalues -- 2.52555 2.59352 2.60000 2.60000 2.65760 Alpha virt. eigenvalues -- 2.77145 2.81101 2.81101 3.04871 3.04871 Alpha virt. eigenvalues -- 3.19223 3.23462 3.24751 3.24751 3.39403 Alpha virt. eigenvalues -- 3.50853 3.50853 3.95208 4.13034 4.16187 Alpha virt. eigenvalues -- 4.16187 4.43895 4.43895 4.83051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803313 0.549447 -0.035811 -0.040486 -0.035812 0.549482 2 C 0.549447 4.803313 0.549482 -0.035812 -0.040486 -0.035812 3 C -0.035811 0.549482 4.803308 0.549447 -0.035812 -0.040486 4 C -0.040486 -0.035812 0.549447 4.803313 0.549482 -0.035811 5 C -0.035812 -0.040486 -0.035812 0.549482 4.803313 0.549447 6 C 0.549482 -0.035812 -0.040486 -0.035811 0.549447 4.803308 7 H 0.368528 -0.042223 0.004823 0.000599 0.004823 -0.042223 8 H -0.042224 0.368528 -0.042223 0.004823 0.000599 0.004823 9 H 0.004823 -0.042224 0.368527 -0.042224 0.004823 0.000599 10 H 0.000599 0.004823 -0.042224 0.368528 -0.042223 0.004823 11 H 0.004823 0.000599 0.004823 -0.042223 0.368528 -0.042223 12 H -0.042224 0.004823 0.000599 0.004823 -0.042224 0.368527 7 8 9 10 11 12 1 C 0.368528 -0.042224 0.004823 0.000599 0.004823 -0.042224 2 C -0.042223 0.368528 -0.042224 0.004823 0.000599 0.004823 3 C 0.004823 -0.042223 0.368527 -0.042224 0.004823 0.000599 4 C 0.000599 0.004823 -0.042224 0.368528 -0.042223 0.004823 5 C 0.004823 0.000599 0.004823 -0.042223 0.368528 -0.042224 6 C -0.042223 0.004823 0.000599 0.004823 -0.042223 0.368527 7 H 0.634471 -0.006446 -0.000189 0.000015 -0.000189 -0.006445 8 H -0.006446 0.634472 -0.006445 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006445 0.634474 -0.006446 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006446 0.634471 -0.006446 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006446 0.634472 -0.006446 12 H -0.006445 -0.000189 0.000015 -0.000189 -0.006446 0.634474 Mulliken charges: 1 1 C -0.084457 2 C -0.084458 3 C -0.084453 4 C -0.084458 5 C -0.084458 6 C -0.084453 7 H 0.084456 8 H 0.084456 9 H 0.084456 10 H 0.084456 11 H 0.084456 12 H 0.084455 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000001 2 C -0.000002 3 C 0.000003 4 C -0.000001 5 C -0.000002 6 C 0.000003 Electronic spatial extent (au): = 458.1730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4728 YY= -31.4728 ZZ= -38.5350 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3541 YY= 2.3540 ZZ= -4.7081 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= 0.0001 ZZZ= 0.0000 XYY= -0.0007 XXY= -0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.7416 YYYY= -270.7411 ZZZZ= -39.9047 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2472 XXZZ= -60.4292 YYZZ= -60.4290 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032397223836D+02 E-N=-9.438473455238D+02 KE= 2.299421355994D+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 1 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 -10.04031 2 C 1 S Val( 2S) 0.96408 -0.16559 3 C 1 S Ryd( 3S) 0.00055 1.21814 4 C 1 S Ryd( 4S) 0.00003 4.03457 5 C 1 px Val( 2p) 1.17101 -0.04454 6 C 1 px Ryd( 3p) 0.00504 1.03619 7 C 1 py Val( 2p) 1.09262 -0.03337 8 C 1 py Ryd( 3p) 0.00453 0.78704 9 C 1 pz Val( 2p) 0.99846 -0.09667 10 C 1 pz Ryd( 3p) 0.00061 0.62618 11 C 1 dxy Ryd( 3d) 0.00071 2.54117 12 C 1 dxz Ryd( 3d) 0.00035 1.91621 13 C 1 dyz Ryd( 3d) 0.00047 1.94290 14 C 1 dx2y2 Ryd( 3d) 0.00066 2.49991 15 C 1 dz2 Ryd( 3d) 0.00037 2.35750 16 C 2 S Cor( 1S) 1.99910 -10.04031 17 C 2 S Val( 2S) 0.96408 -0.16559 18 C 2 S Ryd( 3S) 0.00055 1.21813 19 C 2 S Ryd( 4S) 0.00003 4.03457 20 C 2 px Val( 2p) 1.06473 -0.02939 21 C 2 px Ryd( 3p) 0.00435 0.69842 22 C 2 py Val( 2p) 1.19890 -0.04851 23 C 2 py Ryd( 3p) 0.00522 1.12481 24 C 2 pz Val( 2p) 0.99846 -0.09667 25 C 2 pz Ryd( 3p) 0.00061 0.62618 26 C 2 dxy Ryd( 3d) 0.00061 2.45800 27 C 2 dxz Ryd( 3d) 0.00051 1.95237 28 C 2 dyz Ryd( 3d) 0.00030 1.90674 29 C 2 dx2y2 Ryd( 3d) 0.00076 2.58308 30 C 2 dz2 Ryd( 3d) 0.00037 2.35750 31 C 3 S Cor( 1S) 1.99910 -10.04031 32 C 3 S Val( 2S) 0.96408 -0.16559 33 C 3 S Ryd( 3S) 0.00055 1.21814 34 C 3 S Ryd( 4S) 0.00003 4.03456 35 C 3 px Val( 2p) 1.15971 -0.04293 36 C 3 px Ryd( 3p) 0.00496 1.00024 37 C 3 py Val( 2p) 1.10393 -0.03498 38 C 3 py Ryd( 3p) 0.00460 0.82299 39 C 3 pz Val( 2p) 0.99846 -0.09667 40 C 3 pz Ryd( 3p) 0.00061 0.62618 41 C 3 dxy Ryd( 3d) 0.00073 2.56245 42 C 3 dxz Ryd( 3d) 0.00036 1.92008 43 C 3 dyz Ryd( 3d) 0.00045 1.93903 44 C 3 dx2y2 Ryd( 3d) 0.00064 2.47863 45 C 3 dz2 Ryd( 3d) 0.00037 2.35750 46 C 4 S Cor( 1S) 1.99910 -10.04031 47 C 4 S Val( 2S) 0.96408 -0.16559 48 C 4 S Ryd( 3S) 0.00055 1.21814 49 C 4 S Ryd( 4S) 0.00003 4.03457 50 C 4 px Val( 2p) 1.17103 -0.04454 51 C 4 px Ryd( 3p) 0.00504 1.03621 52 C 4 py Val( 2p) 1.09261 -0.03336 53 C 4 py Ryd( 3p) 0.00453 0.78701 54 C 4 pz Val( 2p) 0.99846 -0.09667 55 C 4 pz Ryd( 3p) 0.00061 0.62618 56 C 4 dxy Ryd( 3d) 0.00071 2.54114 57 C 4 dxz Ryd( 3d) 0.00035 1.91623 58 C 4 dyz Ryd( 3d) 0.00047 1.94288 59 C 4 dx2y2 Ryd( 3d) 0.00066 2.49994 60 C 4 dz2 Ryd( 3d) 0.00037 2.35750 61 C 5 S Cor( 1S) 1.99910 -10.04031 62 C 5 S Val( 2S) 0.96408 -0.16559 63 C 5 S Ryd( 3S) 0.00055 1.21813 64 C 5 S Ryd( 4S) 0.00003 4.03457 65 C 5 px Val( 2p) 1.06473 -0.02939 66 C 5 px Ryd( 3p) 0.00435 0.69842 67 C 5 py Val( 2p) 1.19891 -0.04851 68 C 5 py Ryd( 3p) 0.00522 1.12481 69 C 5 pz Val( 2p) 0.99846 -0.09667 70 C 5 pz Ryd( 3p) 0.00061 0.62618 71 C 5 dxy Ryd( 3d) 0.00061 2.45800 72 C 5 dxz Ryd( 3d) 0.00051 1.95237 73 C 5 dyz Ryd( 3d) 0.00030 1.90674 74 C 5 dx2y2 Ryd( 3d) 0.00076 2.58308 75 C 5 dz2 Ryd( 3d) 0.00037 2.35750 76 C 6 S Cor( 1S) 1.99910 -10.04031 77 C 6 S Val( 2S) 0.96408 -0.16559 78 C 6 S Ryd( 3S) 0.00055 1.21814 79 C 6 S Ryd( 4S) 0.00003 4.03456 80 C 6 px Val( 2p) 1.15969 -0.04292 81 C 6 px Ryd( 3p) 0.00496 1.00021 82 C 6 py Val( 2p) 1.10394 -0.03498 83 C 6 py Ryd( 3p) 0.00460 0.82302 84 C 6 pz Val( 2p) 0.99846 -0.09667 85 C 6 pz Ryd( 3p) 0.00061 0.62618 86 C 6 dxy Ryd( 3d) 0.00073 2.56248 87 C 6 dxz Ryd( 3d) 0.00036 1.92006 88 C 6 dyz Ryd( 3d) 0.00045 1.93905 89 C 6 dx2y2 Ryd( 3d) 0.00064 2.47861 90 C 6 dz2 Ryd( 3d) 0.00037 2.35750 91 H 7 S Val( 1S) 0.75998 0.09806 92 H 7 S Ryd( 2S) 0.00083 0.57232 93 H 7 px Ryd( 2p) 0.00034 2.92687 94 H 7 py Ryd( 2p) 0.00014 2.64266 95 H 7 pz Ryd( 2p) 0.00012 2.23637 96 H 8 S Val( 1S) 0.75998 0.09806 97 H 8 S Ryd( 2S) 0.00083 0.57232 98 H 8 px Ryd( 2p) 0.00006 2.54157 99 H 8 py Ryd( 2p) 0.00042 3.02797 100 H 8 pz Ryd( 2p) 0.00012 2.23637 101 H 9 S Val( 1S) 0.75998 0.09806 102 H 9 S Ryd( 2S) 0.00083 0.57232 103 H 9 px Ryd( 2p) 0.00031 2.88587 104 H 9 py Ryd( 2p) 0.00017 2.68367 105 H 9 pz Ryd( 2p) 0.00012 2.23637 106 H 10 S Val( 1S) 0.75998 0.09806 107 H 10 S Ryd( 2S) 0.00083 0.57232 108 H 10 px Ryd( 2p) 0.00034 2.92690 109 H 10 py Ryd( 2p) 0.00014 2.64264 110 H 10 pz Ryd( 2p) 0.00012 2.23637 111 H 11 S Val( 1S) 0.75998 0.09806 112 H 11 S Ryd( 2S) 0.00083 0.57232 113 H 11 px Ryd( 2p) 0.00006 2.54156 114 H 11 py Ryd( 2p) 0.00042 3.02797 115 H 11 pz Ryd( 2p) 0.00012 2.23637 116 H 12 S Val( 1S) 0.75998 0.09806 117 H 12 S Ryd( 2S) 0.00083 0.57232 118 H 12 px Ryd( 2p) 0.00031 2.88584 119 H 12 py Ryd( 2p) 0.00017 2.68370 120 H 12 pz Ryd( 2p) 0.00012 2.23637 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23859 1.99910 4.22617 0.01331 6.23859 C 2 -0.23859 1.99910 4.22617 0.01331 6.23859 C 3 -0.23859 1.99910 4.22617 0.01331 6.23859 C 4 -0.23859 1.99910 4.22617 0.01331 6.23859 C 5 -0.23859 1.99910 4.22617 0.01331 6.23859 C 6 -0.23859 1.99910 4.22617 0.01331 6.23859 H 7 0.23859 0.00000 0.75998 0.00144 0.76141 H 8 0.23859 0.00000 0.75998 0.00144 0.76141 H 9 0.23859 0.00000 0.75998 0.00144 0.76141 H 10 0.23859 0.00000 0.75998 0.00144 0.76141 H 11 0.23859 0.00000 0.75998 0.00144 0.76141 H 12 0.23859 0.00000 0.75998 0.00144 0.76141 ======================================================================= * Total * 0.00000 11.99462 29.91690 0.08847 42.00000 Natural Population -------------------------------------------------------- Core 11.99462 ( 99.9552% of 12) Valence 29.91690 ( 99.7230% of 30) Natural Minimal Basis 41.91153 ( 99.7893% of 42) Natural Rydberg Basis 0.08847 ( 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 40.77442 1.22558 6 15 0 0 0 3 0.44 8(2) 1.60 40.10813 1.89187 6 14 0 1 1 3 0.44 9(3) 1.60 40.77442 1.22558 6 15 0 0 0 3 0.44 10(1) 1.50 40.77442 1.22558 6 15 0 0 0 3 0.44 11(2) 1.50 40.77418 1.22582 6 15 0 0 0 3 0.44 12(3) 1.50 40.10813 1.89187 6 14 0 1 1 3 0.44 13(4) 1.50 40.77442 1.22558 6 15 0 0 0 3 0.44 14(1) 1.60 40.77442 1.22558 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 28.77978 ( 95.933% of 30) ================== ============================ Total Lewis 40.77442 ( 97.082% of 42) ----------------------------------------------------- Valence non-Lewis 1.16564 ( 2.775% of 42) Rydberg non-Lewis 0.05993 ( 0.143% of 42) ================== ============================ Total non-Lewis 1.22558 ( 2.918% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98098) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.6646 -0.0034 -0.4525 -0.0355 0.0000 0.0000 -0.0144 0.0000 0.0000 0.0082 -0.0109 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.6868 -0.0309 0.4178 -0.0178 0.0000 0.0000 -0.0157 0.0000 0.0000 0.0054 -0.0109 2. (1.98098) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.0184 0.0309 -0.8037 -0.0179 0.0000 0.0000 -0.0031 0.0000 0.0000 0.0163 0.0109 ( 50.00%) 0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 0.0596 0.0325 0.8017 0.0148 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0166 0.0109 3. (1.66518) 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 0.0107 0.0163 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 0.0091 -0.0173 0.0000 0.0000 4. (1.98306) BD ( 1) C 1 - H 7 ( 62.04%) 0.7877* C 1 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.7460 -0.0130 0.3837 -0.0067 0.0000 0.0000 -0.0135 0.0000 0.0000 -0.0097 0.0105 ( 37.96%) 0.6161* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0203 -0.0104 0.0000 5. (1.98098) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.7241 0.0291 0.3493 -0.0207 0.0000 0.0000 0.0143 0.0000 0.0000 0.0084 -0.0109 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.7053 0.0000 -0.3859 -0.0357 0.0000 0.0000 0.0125 0.0000 0.0000 0.0108 -0.0109 6. (1.66518) 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 0.0104 0.0165 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 -0.0195 0.0011 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 0.0407 -0.0007 0.8379 -0.0146 0.0000 0.0000 -0.0016 0.0000 0.0000 0.0166 0.0105 ( 37.96%) 0.6161* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0011 -0.0228 0.0000 8. (1.98098) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.0596 -0.0325 -0.8017 -0.0148 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0166 0.0109 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 0.0184 -0.0309 0.8037 0.0179 0.0000 0.0000 -0.0031 0.0000 0.0000 0.0163 0.0109 9. (1.98306) BD ( 1) C 3 - H 9 ( 62.04%) 0.7877* C 3 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 0.7053 -0.0123 -0.4542 0.0079 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0069 -0.0105 ( 37.96%) 0.6161* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0192 0.0123 0.0000 10. (1.98098) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.6645 0.0034 0.4525 0.0355 0.0000 0.0000 -0.0144 0.0000 0.0000 0.0082 -0.0109 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.6868 0.0309 -0.4178 0.0178 0.0000 0.0000 -0.0157 0.0000 0.0000 0.0054 -0.0109 11. (1.66518) 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 -0.0195 0.0008 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 0.0088 -0.0174 0.0000 0.0000 12. (1.98306) BD ( 1) C 4 - H 10 ( 62.04%) 0.7877* C 4 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.7460 -0.0130 0.3837 -0.0067 0.0000 0.0000 0.0135 0.0000 0.0000 0.0097 -0.0105 ( 37.96%) 0.6161* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0203 -0.0104 0.0000 13. (1.98098) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.7241 -0.0291 -0.3493 0.0207 0.0000 0.0000 0.0143 0.0000 0.0000 0.0084 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.7053 0.0000 0.3859 0.0357 0.0000 0.0000 0.0125 0.0000 0.0000 0.0108 -0.0109 14. (1.98306) BD ( 1) C 5 - H 11 ( 62.04%) 0.7877* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 0.0407 -0.0007 0.8379 -0.0146 0.0000 0.0000 0.0016 0.0000 0.0000 -0.0166 -0.0105 ( 37.96%) 0.6161* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0011 -0.0228 0.0000 15. (1.98306) BD ( 1) C 6 - H 12 ( 62.04%) 0.7877* C 6 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 0.7053 -0.0123 -0.4542 0.0079 0.0000 0.0000 0.0152 0.0000 0.0000 -0.0069 0.0105 ( 37.96%) 0.6161* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0191 0.0123 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 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99911) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99911) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 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 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99911) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00482) RY*( 1) C 1 s( 0.43%)p99.99( 92.53%)d16.29( 7.04%) 0.0000 -0.0135 0.0633 0.0115 -0.0268 -0.8550 -0.0138 -0.4398 0.0000 0.0000 -0.2143 0.0000 0.0000 -0.1532 0.0305 23. (0.00273) RY*( 2) C 1 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 0.0180 -0.4534 -0.0351 0.8815 0.0000 0.0000 -0.0734 0.0000 0.0000 0.1026 0.0000 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.60%)d61.44( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1263 0.0000 -0.4136 0.9016 0.0000 0.0000 25. (0.00040) RY*( 4) C 1 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 0.3560 0.0326 0.0000 0.0000 26. (0.00023) RY*( 5) C 1 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.34%) 0.0000 0.0032 0.9770 0.1066 0.0178 0.0151 0.0092 0.0078 0.0000 0.0000 0.1455 0.0000 0.0000 0.1042 0.0362 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.64%)d60.13( 98.36%) 28. (0.00005) RY*( 7) C 1 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 29. (0.00001) RY*( 8) C 1 s( 6.79%)p 1.05( 7.12%)d12.68( 86.09%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 31. (0.00000) RY*(10) C 1 s( 41.09%)p 0.00( 0.03%)d 1.43( 58.88%) 32. (0.00482) RY*( 1) C 2 s( 0.43%)p99.99( 92.53%)d16.29( 7.04%) 0.0000 -0.0135 0.0633 0.0115 -0.0015 -0.0467 -0.0301 -0.9603 0.0000 0.0000 -0.0255 0.0000 0.0000 0.2622 0.0305 33. (0.00273) RY*( 2) C 2 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 -0.0394 0.9901 0.0019 -0.0481 0.0000 0.0000 -0.1255 0.0000 0.0000 -0.0122 0.0000 34. (0.00061) RY*( 3) C 2 s( 0.00%)p 1.00( 1.60%)d61.47( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1262 0.0000 0.9920 -0.0036 0.0000 0.0000 35. (0.00040) RY*( 4) C 2 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 -0.1176 0.3376 0.0000 0.0000 36. (0.00023) RY*( 5) C 2 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.34%) 0.0000 0.0032 0.9770 0.1066 0.0010 0.0009 0.0200 0.0170 0.0000 0.0000 0.0172 0.0000 0.0000 -0.1782 0.0362 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 1.64%)d60.12( 98.36%) 38. (0.00005) RY*( 7) C 2 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 39. (0.00001) RY*( 8) C 2 s( 6.79%)p 1.05( 7.12%)d12.68( 86.09%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 41. (0.00000) RY*(10) C 2 s( 41.09%)p 0.00( 0.03%)d 1.43( 58.88%) 42. (0.00482) RY*( 1) C 3 s( 0.43%)p99.99( 92.53%)d16.29( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0254 0.8084 -0.0163 -0.5205 0.0000 0.0000 0.2399 0.0000 0.0000 -0.1090 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 -0.0214 0.5367 -0.0332 0.8334 0.0000 0.0000 0.0521 0.0000 0.0000 0.1148 0.0000 44. (0.00061) RY*( 3) C 3 s( 0.00%)p 1.00( 1.60%)d61.49( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1262 0.0000 0.5740 0.8090 0.0000 0.0000 45. (0.00040) RY*( 4) C 3 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 -0.2063 0.2920 0.0000 0.0000 46. (0.00023) RY*( 5) C 3 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.34%) 0.0000 0.0032 0.9770 0.1066 -0.0168 -0.0143 0.0108 0.0092 0.0000 0.0000 -0.1630 0.0000 0.0000 0.0739 0.0362 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.64%)d60.12( 98.36%) 48. (0.00005) RY*( 7) C 3 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 49. (0.00001) RY*( 8) C 3 s( 6.78%)p 1.05( 7.12%)d12.70( 86.10%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 51. (0.00000) RY*(10) C 3 s( 41.10%)p 0.00( 0.03%)d 1.43( 58.87%) 52. (0.00482) RY*( 1) C 4 s( 0.43%)p99.99( 92.53%)d16.29( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0268 0.8550 0.0138 0.4397 0.0000 0.0000 -0.2143 0.0000 0.0000 -0.1532 0.0305 53. (0.00273) RY*( 2) C 4 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 0.0180 -0.4533 -0.0351 0.8815 0.0000 0.0000 0.0733 0.0000 0.0000 -0.1026 0.0000 54. (0.00061) RY*( 3) C 4 s( 0.00%)p 1.00( 1.60%)d61.49( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1262 0.0000 -0.4929 0.8608 0.0000 0.0000 55. (0.00040) RY*( 4) C 4 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 -0.2336 -0.2706 0.0000 0.0000 56. (0.00023) RY*( 5) C 4 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.34%) 0.0000 0.0032 0.9770 0.1066 -0.0178 -0.0151 -0.0092 -0.0077 0.0000 0.0000 0.1457 0.0000 0.0000 0.1040 0.0362 57. (0.00010) RY*( 6) C 4 s( 0.00%)p 1.00( 1.64%)d60.13( 98.36%) 58. (0.00005) RY*( 7) C 4 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 59. (0.00001) RY*( 8) C 4 s( 6.79%)p 1.05( 7.12%)d12.68( 86.09%) 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( 41.09%)p 0.00( 0.03%)d 1.43( 58.88%) 62. (0.00482) RY*( 1) C 5 s( 0.43%)p99.99( 92.53%)d16.29( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0015 0.0466 0.0301 0.9603 0.0000 0.0000 -0.0255 0.0000 0.0000 0.2622 0.0305 63. (0.00273) RY*( 2) C 5 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 -0.0394 0.9901 0.0019 -0.0481 0.0000 0.0000 0.1255 0.0000 0.0000 0.0123 0.0000 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.60%)d61.46( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1262 0.0000 0.9876 -0.0926 0.0000 0.0000 65. (0.00040) RY*( 4) C 5 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 -0.1497 -0.3246 0.0000 0.0000 66. (0.00023) RY*( 5) C 5 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.34%) 0.0000 0.0032 0.9770 0.1066 -0.0010 -0.0008 -0.0200 -0.0170 0.0000 0.0000 0.0175 0.0000 0.0000 -0.1782 0.0362 67. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.64%)d60.12( 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( 6.74%)p 1.06( 7.12%)d12.78( 86.14%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 71. (0.00000) RY*(10) C 5 s( 41.14%)p 0.00( 0.03%)d 1.43( 58.83%) 72. (0.00482) RY*( 1) C 6 s( 0.43%)p99.99( 92.53%)d16.29( 7.04%) 0.0000 -0.0135 0.0633 0.0115 -0.0254 -0.8083 0.0163 0.5206 0.0000 0.0000 0.2399 0.0000 0.0000 -0.1090 0.0305 73. (0.00273) RY*( 2) C 6 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 -0.0214 0.5367 -0.0332 0.8333 0.0000 0.0000 -0.0522 0.0000 0.0000 -0.1148 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.60%)d61.45( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1263 0.0000 0.4991 0.8573 0.0000 0.0000 75. (0.00040) RY*( 4) C 6 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 0.3512 -0.0670 0.0000 0.0000 76. (0.00023) RY*( 5) C 6 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.34%) 0.0000 0.0032 0.9770 0.1066 0.0168 0.0143 -0.0108 -0.0092 0.0000 0.0000 -0.1629 0.0000 0.0000 0.0741 0.0362 77. (0.00010) RY*( 6) C 6 s( 0.00%)p 1.00( 1.64%)d60.12( 98.36%) 78. (0.00005) RY*( 7) C 6 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 79. (0.00001) RY*( 8) C 6 s( 6.78%)p 1.05( 7.12%)d12.70( 86.10%) 80. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 81. (0.00000) RY*(10) C 6 s( 41.10%)p 0.00( 0.03%)d 1.43( 58.87%) 82. (0.00083) RY*( 1) H 7 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0070 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 0.0004 0.0079 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 -0.0067 0.0043 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 -0.0070 -0.0036 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 -0.0004 -0.0079 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 0.0067 -0.0043 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. (0.01575) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.6646 0.0034 0.4525 0.0355 0.0000 0.0000 0.0144 0.0000 0.0000 -0.0082 0.0109 ( 50.00%) -0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 0.6868 0.0309 -0.4178 0.0178 0.0000 0.0000 0.0157 0.0000 0.0000 -0.0054 0.0109 107. (0.01575) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.0184 0.0309 -0.8037 -0.0179 0.0000 0.0000 -0.0031 0.0000 0.0000 0.0163 0.0109 ( 50.00%) -0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 0.0596 0.0325 0.8017 0.0148 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0166 0.0109 108. (0.33255) 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 0.0107 0.0163 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 0.0091 -0.0173 0.0000 0.0000 109. (0.01225) BD*( 1) C 1 - H 7 ( 37.96%) 0.6161* C 1 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.7460 0.0130 -0.3837 0.0067 0.0000 0.0000 0.0135 0.0000 0.0000 0.0097 -0.0105 ( 62.04%) -0.7877* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0203 0.0104 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 -0.5933 0.0079 -0.0006 -0.7241 -0.0291 -0.3493 0.0207 0.0000 0.0000 -0.0143 0.0000 0.0000 -0.0084 0.0109 ( 50.00%) -0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 0.7053 0.0000 0.3859 0.0357 0.0000 0.0000 -0.0125 0.0000 0.0000 -0.0108 0.0109 111. (0.33255) 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 0.0104 0.0165 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 -0.0195 0.0011 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 -0.0407 0.0007 -0.8379 0.0146 0.0000 0.0000 0.0016 0.0000 0.0000 -0.0166 -0.0105 ( 62.04%) -0.7877* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0011 0.0228 0.0000 113. (0.01575) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.0596 0.0325 0.8017 0.0148 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0166 -0.0109 ( 50.00%) -0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.0184 0.0309 -0.8037 -0.0179 0.0000 0.0000 0.0031 0.0000 0.0000 -0.0163 -0.0109 114. (0.01225) BD*( 1) C 3 - H 9 ( 37.96%) 0.6161* C 3 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 -0.7053 0.0123 0.4542 -0.0079 0.0000 0.0000 0.0152 0.0000 0.0000 -0.0069 0.0105 ( 62.04%) -0.7877* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0192 -0.0123 0.0000 115. (0.01575) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 0.6645 -0.0034 -0.4525 -0.0355 0.0000 0.0000 0.0144 0.0000 0.0000 -0.0082 0.0109 ( 50.00%) -0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.6868 -0.0309 0.4178 -0.0178 0.0000 0.0000 0.0157 0.0000 0.0000 -0.0054 0.0109 116. (0.33255) 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 0.0195 -0.0008 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 -0.0088 0.0174 0.0000 0.0000 117. (0.01225) BD*( 1) C 4 - H 10 ( 37.96%) 0.6161* C 4 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 -0.7460 0.0130 -0.3837 0.0067 0.0000 0.0000 -0.0135 0.0000 0.0000 -0.0097 0.0105 ( 62.04%) -0.7877* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0203 0.0104 0.0000 118. (0.01575) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 0.7241 0.0291 0.3493 -0.0207 0.0000 0.0000 -0.0143 0.0000 0.0000 -0.0084 0.0109 ( 50.00%) -0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.7053 0.0000 -0.3859 -0.0357 0.0000 0.0000 -0.0125 0.0000 0.0000 -0.0108 0.0109 119. (0.01225) BD*( 1) C 5 - H 11 ( 37.96%) 0.6161* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 -0.0407 0.0007 -0.8379 0.0146 0.0000 0.0000 -0.0016 0.0000 0.0000 0.0166 0.0105 ( 62.04%) -0.7877* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0011 0.0228 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 0.5436 0.0126 -0.0010 -0.7053 0.0123 0.4542 -0.0079 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0069 -0.0105 ( 62.04%) -0.7877* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0191 -0.0123 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 90.0 327.2 90.0 323.6 3.7 90.0 150.9 3.7 2. BD ( 1) C 1 - C 6 90.0 87.2 90.0 90.9 3.7 90.0 263.6 3.7 3. BD ( 2) C 1 - C 6 90.0 87.2 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 27.2 90.0 23.6 3.7 90.0 210.9 3.7 6. BD ( 2) C 2 - C 3 90.0 27.2 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 87.2 90.0 83.6 3.7 90.0 270.9 3.7 10. BD ( 1) C 4 - C 5 90.0 147.2 90.0 143.6 3.7 90.0 330.9 3.7 11. BD ( 2) C 4 - C 5 90.0 147.2 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 207.2 90.0 203.6 3.7 90.0 30.9 3.7 108. BD*( 2) C 1 - C 6 90.0 87.2 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 27.2 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 147.2 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 42. RY*( 1) C 3 0.72 1.96 0.034 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 1.41 1.40 0.040 1. BD ( 1) C 1 - C 2 / 72. RY*( 1) C 6 0.72 1.96 0.034 1. BD ( 1) C 1 - C 2 / 73. RY*( 2) C 6 1.41 1.40 0.040 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 1 - C 6 2.49 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 2.31 1.17 0.046 1. BD ( 1) C 1 - C 2 /120. BD*( 1) C 6 - H 12 2.31 1.17 0.046 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 1.41 1.40 0.040 2. BD ( 1) C 1 - C 6 /106. BD*( 1) C 1 - C 2 2.49 1.27 0.050 2. BD ( 1) C 1 - C 6 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.032 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 0.032 3. BD ( 2) C 1 - C 6 / 35. RY*( 4) C 2 1.48 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 20.42 0.28 0.068 3. BD ( 2) C 1 - C 6 /116. BD*( 2) C 4 - C 5 20.42 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 3.56 1.10 0.056 4. BD ( 1) C 1 - H 7 /118. BD*( 1) C 5 - C 6 3.56 1.10 0.056 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 0.72 1.96 0.034 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 1.41 1.40 0.040 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 0.72 1.96 0.034 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 1.41 1.40 0.040 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 2.49 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 0.032 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 20.42 0.28 0.068 6. BD ( 2) C 2 - C 3 /116. BD*( 2) C 4 - C 5 20.42 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 3.56 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 3.56 1.10 0.056 8. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.72 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 0.72 1.96 0.034 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 2.31 1.17 0.046 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 2.49 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 2.31 1.17 0.046 9. BD ( 1) C 3 - H 9 / 32. RY*( 1) C 2 1.11 1.79 0.040 9. BD ( 1) C 3 - H 9 / 52. RY*( 1) C 4 1.11 1.79 0.040 9. BD ( 1) C 3 - H 9 /106. BD*( 1) C 1 - C 2 3.56 1.10 0.056 9. BD ( 1) C 3 - H 9 /110. BD*( 1) C 2 - C 3 0.78 1.10 0.026 9. BD ( 1) C 3 - H 9 /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 2.49 1.27 0.050 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 9 2.31 1.17 0.046 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 10 1.13 1.17 0.032 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 0.032 10. BD ( 1) C 4 - C 5 /120. BD*( 1) C 6 - H 12 2.31 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 20.42 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 1.11 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 0.78 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 3.56 1.10 0.056 13. BD ( 1) C 5 - C 6 / 22. RY*( 1) C 1 0.72 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 0.72 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 2.31 1.17 0.046 13. BD ( 1) C 5 - C 6 /115. BD*( 1) C 4 - C 5 2.49 1.27 0.050 13. BD ( 1) C 5 - C 6 /117. BD*( 1) C 4 - H 10 2.31 1.17 0.046 13. BD ( 1) C 5 - C 6 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.032 13. BD ( 1) C 5 - C 6 /120. BD*( 1) C 6 - H 12 1.13 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 3.56 1.10 0.056 14. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 0.78 1.10 0.026 14. BD ( 1) C 5 - H 11 /118. BD*( 1) C 5 - C 6 0.78 1.10 0.026 15. BD ( 1) C 6 - H 12 / 22. RY*( 1) C 1 1.11 1.79 0.040 15. BD ( 1) C 6 - H 12 / 62. RY*( 1) C 5 1.11 1.79 0.040 15. BD ( 1) C 6 - H 12 /106. BD*( 1) C 1 - C 2 3.56 1.10 0.056 15. BD ( 1) C 6 - H 12 /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 0.78 1.10 0.026 16. CR ( 1) C 1 / 33. RY*( 2) C 2 1.62 10.76 0.118 16. CR ( 1) C 1 / 73. RY*( 2) C 6 1.62 10.76 0.118 16. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 16. CR ( 1) C 1 /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 0.66 10.53 0.075 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.62 10.76 0.118 17. CR ( 1) C 2 / 43. RY*( 2) C 3 1.62 10.76 0.118 17. CR ( 1) C 2 /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 0.66 10.53 0.075 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.62 10.76 0.118 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.62 10.76 0.118 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 18. CR ( 1) C 3 /112. BD*( 1) C 2 - H 8 0.66 10.53 0.075 18. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 18. CR ( 1) C 3 /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 0.66 10.53 0.075 20. CR ( 1) C 5 / 53. RY*( 2) C 4 1.62 10.76 0.118 20. CR ( 1) C 5 / 73. RY*( 2) C 6 1.62 10.76 0.118 20. CR ( 1) C 5 /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 0.66 10.53 0.075 20. CR ( 1) C 5 /120. BD*( 1) C 6 - H 12 0.66 10.53 0.075 21. CR ( 1) C 6 / 23. RY*( 2) C 1 1.62 10.76 0.118 21. CR ( 1) C 6 / 63. RY*( 2) C 5 1.62 10.76 0.118 21. CR ( 1) C 6 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 21. CR ( 1) C 6 /109. BD*( 1) C 1 - H 7 0.66 10.53 0.075 21. CR ( 1) C 6 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 21. CR ( 1) C 6 /119. BD*( 1) C 5 - H 11 0.66 10.53 0.075 108. BD*( 2) C 1 - C 6 / 25. RY*( 4) C 1 1.70 0.72 0.077 108. BD*( 2) C 1 - C 6 / 75. RY*( 4) C 6 1.70 0.72 0.077 111. BD*( 2) C 2 - C 3 / 35. RY*( 4) C 2 1.70 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 1.70 0.72 0.077 116. BD*( 2) C 4 - C 5 / 65. RY*( 4) C 5 1.70 0.72 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H6) 1. BD ( 1) C 1 - C 2 1.98098 -0.68187 107(g),110(g),114(v),120(v) 43(v),73(v),109(g),112(g) 42(v),72(v) 2. BD ( 1) C 1 - C 6 1.98098 -0.68191 106(g),118(g),112(v),119(v) 33(v),63(v),109(g),120(g) 32(v),62(v) 3. BD ( 2) C 1 - C 6 1.66518 -0.23791 111(v),116(v),35(v),65(v) 4. BD ( 1) C 1 - H 7 1.98306 -0.51227 118(v),110(v),72(v),32(v) 107(g),106(g) 5. BD ( 1) C 2 - C 3 1.98098 -0.68191 106(g),113(g),109(v),117(v) 23(v),53(v),112(g),114(g) 22(v),52(v) 6. BD ( 2) C 2 - C 3 1.66518 -0.23791 116(v),108(v),25(v),55(v) 7. BD ( 1) C 2 - H 8 1.98306 -0.51227 113(v),107(v),42(v),22(v) 110(g),106(g) 8. BD ( 1) C 3 - C 4 1.98098 -0.68187 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 1.98306 -0.51227 106(v),115(v),32(v),52(v) 110(g),113(g) 10. BD ( 1) C 4 - C 5 1.98098 -0.68191 113(g),118(g),114(v),120(v) 43(v),73(v),117(g),119(g) 42(v),72(v) 11. BD ( 2) C 4 - C 5 1.66518 -0.23791 111(v),108(v),45(v),75(v) 12. BD ( 1) C 4 - H 10 1.98306 -0.51227 118(v),110(v),62(v),42(v) 115(g),113(g) 13. BD ( 1) C 5 - C 6 1.98098 -0.68187 107(g),115(g),109(v),117(v) 23(v),53(v),119(g),120(g) 22(v),52(v) 14. BD ( 1) C 5 - H 11 1.98306 -0.51227 113(v),107(v),52(v),72(v) 115(g),118(g) 15. BD ( 1) C 6 - H 12 1.98306 -0.51227 106(v),115(v),22(v),62(v) 107(g),118(g) 16. CR ( 1) C 1 1.99911 -10.04069 73(v),33(v),110(v),118(v) 120(v),112(v) 17. CR ( 1) C 2 1.99911 -10.04069 43(v),23(v),107(v),113(v) 114(v),109(v) 18. CR ( 1) C 3 1.99911 -10.04069 33(v),53(v),106(v),115(v) 112(v),117(v) 19. CR ( 1) C 4 1.99911 -10.04069 63(v),43(v),110(v),118(v) 119(v),114(v) 20. CR ( 1) C 5 1.99911 -10.04069 53(v),73(v),107(v),113(v) 117(v),120(v) 21. CR ( 1) C 6 1.99911 -10.04069 23(v),63(v),106(v),115(v) 109(v),119(v) 22. RY*( 1) C 1 0.00482 1.27841 23. RY*( 2) C 1 0.00273 0.71501 24. RY*( 3) C 1 0.00061 1.93046 25. RY*( 4) C 1 0.00040 0.76546 26. RY*( 5) C 1 0.00023 1.11016 27. RY*( 6) C 1 0.00010 2.42525 28. RY*( 7) C 1 0.00005 3.50319 29. RY*( 8) C 1 0.00001 2.43673 30. RY*( 9) C 1 0.00000 1.79023 31. RY*( 10) C 1 0.00000 2.98681 32. RY*( 1) C 2 0.00482 1.27841 33. RY*( 2) C 2 0.00273 0.71501 34. RY*( 3) C 2 0.00061 1.93047 35. RY*( 4) C 2 0.00040 0.76545 36. RY*( 5) C 2 0.00023 1.11016 37. RY*( 6) C 2 0.00010 2.42525 38. RY*( 7) C 2 0.00005 3.50318 39. RY*( 8) C 2 0.00001 2.43674 40. RY*( 9) C 2 0.00000 1.79023 41. RY*( 10) C 2 0.00000 2.98681 42. RY*( 1) C 3 0.00482 1.27841 43. RY*( 2) C 3 0.00273 0.71501 44. RY*( 3) C 3 0.00061 1.93048 45. RY*( 4) C 3 0.00040 0.76544 46. RY*( 5) C 3 0.00023 1.11017 47. RY*( 6) C 3 0.00010 2.42525 48. RY*( 7) C 3 0.00005 3.50317 49. RY*( 8) C 3 0.00001 2.43661 50. RY*( 9) C 3 0.00000 1.79023 51. RY*( 10) C 3 0.00000 2.98694 52. RY*( 1) C 4 0.00482 1.27841 53. RY*( 2) C 4 0.00273 0.71501 54. RY*( 3) C 4 0.00061 1.93048 55. RY*( 4) C 4 0.00040 0.76544 56. RY*( 5) C 4 0.00023 1.11016 57. RY*( 6) C 4 0.00010 2.42525 58. RY*( 7) C 4 0.00005 3.50319 59. RY*( 8) C 4 0.00001 2.43673 60. RY*( 9) C 4 0.00000 1.79023 61. RY*( 10) C 4 0.00000 2.98681 62. RY*( 1) C 5 0.00482 1.27841 63. RY*( 2) C 5 0.00273 0.71501 64. RY*( 3) C 5 0.00061 1.93047 65. RY*( 4) C 5 0.00040 0.76545 66. RY*( 5) C 5 0.00023 1.11016 67. RY*( 6) C 5 0.00010 2.42525 68. RY*( 7) C 5 0.00005 3.50318 69. RY*( 8) C 5 0.00001 2.43592 70. RY*( 9) C 5 0.00000 1.79023 71. RY*( 10) C 5 0.00000 2.98763 72. RY*( 1) C 6 0.00482 1.27841 73. RY*( 2) C 6 0.00273 0.71501 74. RY*( 3) C 6 0.00061 1.93046 75. RY*( 4) C 6 0.00040 0.76545 76. RY*( 5) C 6 0.00023 1.11017 77. RY*( 6) C 6 0.00010 2.42525 78. RY*( 7) C 6 0.00005 3.50317 79. RY*( 8) C 6 0.00001 2.43661 80. RY*( 9) C 6 0.00000 1.79023 81. RY*( 10) C 6 0.00000 2.98694 82. RY*( 1) H 7 0.00083 0.57381 83. RY*( 2) H 7 0.00012 2.23637 84. RY*( 3) H 7 0.00006 2.54041 85. RY*( 4) H 7 0.00001 3.02163 86. RY*( 1) H 8 0.00083 0.57381 87. RY*( 2) H 8 0.00012 2.23637 88. RY*( 3) H 8 0.00006 2.54041 89. RY*( 4) H 8 0.00001 3.02162 90. RY*( 1) H 9 0.00083 0.57381 91. RY*( 2) H 9 0.00012 2.23637 92. RY*( 3) H 9 0.00006 2.54041 93. RY*( 4) H 9 0.00001 3.02163 94. RY*( 1) H 10 0.00083 0.57381 95. RY*( 2) H 10 0.00012 2.23637 96. RY*( 3) H 10 0.00006 2.54041 97. RY*( 4) H 10 0.00001 3.02163 98. RY*( 1) H 11 0.00083 0.57381 99. RY*( 2) H 11 0.00012 2.23637 100. RY*( 3) H 11 0.00006 2.54041 101. RY*( 4) H 11 0.00001 3.02162 102. RY*( 1) H 12 0.00083 0.57381 103. RY*( 2) H 12 0.00012 2.23637 104. RY*( 3) H 12 0.00006 2.54041 105. RY*( 4) H 12 0.00001 3.02163 106. BD*( 1) C 1 - C 2 0.01575 0.58793 107. BD*( 1) C 1 - C 6 0.01575 0.58799 108. BD*( 2) C 1 - C 6 0.33255 0.04286 111(v),116(v),25(g),75(g) 109. BD*( 1) C 1 - H 7 0.01225 0.48611 110. BD*( 1) C 2 - C 3 0.01575 0.58799 111. BD*( 2) C 2 - C 3 0.33255 0.04286 116(v),108(v),45(g),35(g) 112. BD*( 1) C 2 - H 8 0.01225 0.48611 113. BD*( 1) C 3 - C 4 0.01575 0.58793 114. BD*( 1) C 3 - H 9 0.01225 0.48611 115. BD*( 1) C 4 - C 5 0.01575 0.58799 116. BD*( 2) C 4 - C 5 0.33255 0.04286 111(v),108(v),55(g),65(g) 117. BD*( 1) C 4 - H 10 0.01225 0.48611 118. BD*( 1) C 5 - C 6 0.01575 0.58793 119. BD*( 1) C 5 - H 11 0.01225 0.48611 120. BD*( 1) C 6 - H 12 0.01225 0.48611 ------------------------------- Total Lewis 40.77442 ( 97.0820%) Valence non-Lewis 1.16564 ( 2.7753%) Rydberg non-Lewis 0.05993 ( 0.1427%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-104|FOpt|RB3LYP|6-31G(d,p)|C6H6|BD316|03-Ma y-2018|0||# opt=tight b3lyp/6-31g(d,p) pop=nbo geom=connectivity integ ral=grid=ultrafine||Benzene 6-31G 1||0,1|C,-1.4739785737,-0.0168828243 ,0.0000592014|C,-0.0776171426,-0.0169477009,0.0005066626|C,0.620599848 6,1.1922644488,-0.0000507872|C,-0.0775214857,2.4015799264,-0.001043934 |C,-1.4738395639,2.4016447547,-0.0014864222|C,-2.1720781999,1.19239508 37,-0.0009392896|H,-2.0171759607,-0.957673788,0.000487701|H,0.46547475 35,-0.9578000564,0.0012829368|H,1.7069475702,1.1922408286,0.0002942492 |H,0.4657338978,3.3423374705,-0.0014730705|H,-2.0169888222,3.342464088 4,-0.0022621422|H,-3.2584258415,1.1924850086,-0.0012861051||Version=EM 64W-G09RevD.01|State=1-A|HF=-232.2582041|RMSD=6.869e-009|RMSF=8.481e-0 06|Dipole=-0.0000004,-0.0000002,-0.0000004|Quadrupole=1.7501773,1.7501 885,-3.5003658,0.0000262,0.0016732,-0.0033618|PG=C01 [X(C6H6)]||@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 2 minutes 43.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 17:08:59 2018.