Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5312. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jn1316\2ndyearlab\JN_Benzene_opt.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ------------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------- Benzene opt freq ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.82663 0.88235 0. C 3.22179 0.88235 0. C 3.91932 2.0901 0. C 3.22167 3.29861 -0.0012 C 1.82684 3.29853 -0.00168 C 1.12924 2.09033 -0.00068 H 1.27687 -0.06996 0.00045 H 3.77129 -0.07016 0.00132 H 5.019 2.09018 0.00063 H 3.77187 4.25076 -0.00126 H 1.27672 4.25082 -0.00263 H 0.02964 2.09051 -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 1.826625 0.882353 0.000000 2 6 0 3.221785 0.882353 0.000000 3 6 0 3.919323 2.090104 0.000000 4 6 0 3.221669 3.298613 -0.001199 5 6 0 1.826844 3.298535 -0.001678 6 6 0 1.129243 2.090329 -0.000682 7 1 0 1.276866 -0.069964 0.000450 8 1 0 3.771293 -0.070160 0.001315 9 1 0 5.019003 2.090184 0.000634 10 1 0 3.771869 4.250756 -0.001258 11 1 0 1.276722 4.250816 -0.002631 12 1 0 0.029639 2.090512 -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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364940. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.257521848 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 -- -10.18846 -0.84759 -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 0.08635 0.14124 0.14126 Alpha virt. eigenvalues -- 0.16237 0.17955 0.17957 0.18678 0.29985 Alpha virt. eigenvalues -- 0.29991 0.31903 0.31911 0.46638 0.52634 Alpha virt. eigenvalues -- 0.54779 0.55107 0.56220 0.59295 0.60075 Alpha virt. eigenvalues -- 0.60076 0.60078 0.60087 0.62381 0.62384 Alpha virt. eigenvalues -- 0.66651 0.66653 0.74179 0.81174 0.81176 Alpha virt. eigenvalues -- 0.82131 0.83689 0.83693 0.91678 0.93739 Alpha virt. eigenvalues -- 0.93747 0.95809 1.08052 1.08056 1.12983 Alpha virt. eigenvalues -- 1.12991 1.20096 1.26111 1.30052 1.40786 Alpha virt. eigenvalues -- 1.40786 1.42578 1.42586 1.42911 1.42917 Alpha virt. eigenvalues -- 1.74099 1.76077 1.80541 1.87578 1.90670 Alpha virt. eigenvalues -- 1.90674 1.97189 1.97195 1.97920 1.97926 Alpha virt. eigenvalues -- 2.02762 2.07654 2.07664 2.29598 2.29613 Alpha virt. eigenvalues -- 2.34416 2.34426 2.35487 2.39938 2.40317 Alpha virt. eigenvalues -- 2.40330 2.44634 2.44640 2.48721 2.48733 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 4.13214 4.16285 Alpha virt. eigenvalues -- 4.16291 4.43750 4.43753 4.82376 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18956 -10.18929 -10.18929 -10.18874 -10.18873 1 1 C 1S 0.37674 0.58216 -0.08724 0.55049 -0.08436 2 2S 0.01832 0.02880 -0.00432 0.02764 -0.00424 3 2PX -0.00002 0.00005 0.00029 -0.00001 -0.00024 4 2PY -0.00013 0.00000 -0.00004 0.00019 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00229 -0.00579 0.00089 -0.01038 0.00164 7 3PX 0.00004 -0.00028 -0.00143 -0.00004 0.00153 8 3PY 0.00033 -0.00042 0.00027 -0.00216 0.00016 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00374 -0.00563 0.00085 -0.00483 0.00071 11 4YY -0.00364 -0.00553 0.00082 -0.00491 0.00078 12 4ZZ -0.00378 -0.00565 0.00085 -0.00522 0.00080 13 4XY 0.00002 0.00002 0.00004 -0.00003 -0.00013 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.38675 0.23337 -0.52510 -0.18016 0.54294 17 2S 0.01880 0.01153 -0.02598 -0.00903 0.02728 18 2PX 0.00010 0.00017 0.00007 0.00018 -0.00010 19 2PY -0.00009 0.00022 0.00009 0.00014 0.00018 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00228 -0.00222 0.00513 0.00302 -0.01077 22 3PX -0.00025 -0.00074 -0.00063 -0.00123 0.00161 23 3PY 0.00028 -0.00118 -0.00024 -0.00082 -0.00188 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00377 -0.00226 0.00501 0.00150 -0.00485 26 4YY -0.00380 -0.00221 0.00506 0.00170 -0.00475 27 4ZZ -0.00388 -0.00227 0.00510 0.00171 -0.00514 28 4XY -0.00006 -0.00003 0.00004 -0.00005 0.00004 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.42168 -0.32993 -0.46295 -0.38376 -0.43278 32 2S 0.02054 -0.01634 -0.02293 -0.01932 -0.02176 33 2PX 0.00013 -0.00008 0.00009 0.00019 0.00009 34 2PY 0.00004 0.00022 -0.00017 -0.00011 0.00020 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00270 0.00328 0.00483 0.00836 0.00879 37 3PX -0.00032 0.00024 -0.00077 -0.00238 -0.00148 38 3PY -0.00005 -0.00120 0.00069 0.00023 -0.00164 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00408 0.00316 0.00438 0.00333 0.00389 41 4YY -0.00416 0.00316 0.00446 0.00342 0.00373 42 4ZZ -0.00421 0.00319 0.00449 0.00362 0.00409 43 4XY 0.00005 -0.00005 -0.00001 0.00010 -0.00003 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.43964 -0.55385 0.08859 0.57686 -0.08668 47 2S 0.02143 -0.02745 0.00439 0.02904 -0.00436 48 2PX 0.00002 0.00005 0.00030 0.00001 0.00023 49 2PY 0.00013 0.00002 -0.00004 -0.00021 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00288 0.00585 -0.00098 -0.01242 0.00184 52 3PX -0.00003 -0.00030 -0.00150 0.00018 -0.00148 53 3PY -0.00030 -0.00053 0.00030 0.00307 -0.00026 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00435 0.00533 -0.00086 -0.00502 0.00072 56 4YY -0.00423 0.00525 -0.00083 -0.00511 0.00080 57 4ZZ -0.00439 0.00536 -0.00086 -0.00544 0.00082 58 4XY 0.00002 -0.00002 -0.00004 -0.00003 -0.00013 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.41672 -0.17696 0.53995 -0.23983 0.52710 62 2S 0.02029 -0.00877 0.02674 -0.01208 0.02650 63 2PX -0.00011 0.00016 0.00008 -0.00020 0.00010 64 2PY 0.00007 0.00023 0.00007 -0.00012 -0.00018 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00263 0.00171 -0.00549 0.00540 -0.01079 67 3PX 0.00031 -0.00077 -0.00068 0.00196 -0.00165 68 3PY -0.00013 -0.00120 -0.00014 0.00022 0.00196 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00406 0.00173 -0.00514 0.00201 -0.00469 71 4YY -0.00409 0.00167 -0.00519 0.00221 -0.00459 72 4ZZ -0.00417 0.00171 -0.00523 0.00226 -0.00498 73 4XY -0.00006 0.00003 -0.00004 -0.00005 0.00004 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.38542 0.38078 0.43386 -0.33614 -0.45989 77 2S 0.01874 0.01883 0.02147 -0.01686 -0.02311 78 2PX -0.00012 -0.00009 0.00008 -0.00018 -0.00009 79 2PY -0.00006 0.00021 -0.00017 0.00013 -0.00019 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00229 -0.00368 -0.00430 0.00611 0.00925 82 3PX 0.00031 0.00023 -0.00067 0.00154 0.00160 83 3PY 0.00020 -0.00115 0.00075 -0.00063 0.00166 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00374 -0.00365 -0.00412 0.00293 0.00414 86 4YY -0.00381 -0.00365 -0.00420 0.00302 0.00398 87 4ZZ -0.00386 -0.00370 -0.00421 0.00319 0.00435 88 4XY 0.00004 0.00005 0.00001 0.00010 -0.00003 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00019 -0.00029 0.00004 -0.00027 0.00004 92 2S 0.00082 0.00084 -0.00012 0.00052 -0.00008 93 3PX 0.00000 -0.00002 -0.00001 -0.00003 -0.00003 94 3PY -0.00004 -0.00012 0.00002 -0.00020 0.00003 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00019 -0.00012 0.00026 0.00008 -0.00027 97 2S 0.00084 0.00035 -0.00076 -0.00022 0.00045 98 3PX 0.00003 0.00003 -0.00009 -0.00003 0.00016 99 3PY -0.00002 -0.00004 0.00006 0.00006 -0.00011 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00021 0.00016 0.00023 0.00020 0.00022 102 2S 0.00088 -0.00046 -0.00064 -0.00024 -0.00035 103 3PX 0.00004 -0.00006 -0.00009 -0.00012 -0.00015 104 3PY 0.00002 -0.00003 -0.00003 -0.00008 -0.00004 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00022 0.00028 -0.00004 -0.00030 0.00004 107 2S 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0.75406 20 2PZ 0.56364 21 3S 0.50929 22 3PX 0.19927 23 3PY 0.18378 24 3PZ 0.42545 25 4XX -0.00042 26 4YY -0.00050 27 4ZZ -0.02439 28 4XY 0.01326 29 4XZ 0.00360 30 4YZ 0.00467 31 3 C 1S 1.99192 32 2S 0.71306 33 2PX 0.74345 34 2PY 0.75869 35 2PZ 0.56361 36 3S 0.50943 37 3PX 0.21180 38 3PY 0.17136 39 3PZ 0.42549 40 4XX 0.00017 41 4YY -0.00006 42 4ZZ -0.02439 43 4XY 0.01223 44 4XZ 0.00274 45 4YZ 0.00554 46 4 C 1S 1.99192 47 2S 0.71306 48 2PX 0.76146 49 2PY 0.74064 50 2PZ 0.56359 51 3S 0.50949 52 3PX 0.16372 53 3PY 0.21949 54 3PZ 0.42551 55 4XX 0.00043 56 4YY 0.00076 57 4ZZ -0.02439 58 4XY 0.01115 59 4XZ 0.00607 60 4YZ 0.00221 61 5 C 1S 1.99192 62 2S 0.71308 63 2PX 0.74826 64 2PY 0.75391 65 2PZ 0.56364 66 3S 0.50934 67 3PX 0.19918 68 3PY 0.18392 69 3PZ 0.42546 70 4XX -0.00041 71 4YY -0.00051 72 4ZZ -0.02439 73 4XY 0.01325 74 4XZ 0.00361 75 4YZ 0.00467 76 6 C 1S 1.99192 77 2S 0.71307 78 2PX 0.74362 79 2PY 0.75862 80 2PZ 0.56362 81 3S 0.50936 82 3PX 0.21172 83 3PY 0.17138 84 3PZ 0.42547 85 4XX 0.00018 86 4YY -0.00007 87 4ZZ -0.02439 88 4XY 0.01223 89 4XZ 0.00274 90 4YZ 0.00554 91 7 H 1S 0.53347 92 2S 0.36896 93 3PX 0.00194 94 3PY 0.00799 95 3PZ 0.00262 96 8 H 1S 0.53346 97 2S 0.36899 98 3PX 0.00580 99 3PY 0.00414 100 3PZ 0.00262 101 9 H 1S 0.53344 102 2S 0.36899 103 3PX 0.00716 104 3PY 0.00278 105 3PZ 0.00262 106 10 H 1S 0.53344 107 2S 0.36899 108 3PX 0.00194 109 3PY 0.00799 110 3PZ 0.00262 111 11 H 1S 0.53342 112 2S 0.36903 113 3PX 0.00580 114 3PY 0.00413 115 3PZ 0.00262 116 12 H 1S 0.53348 117 2S 0.36896 118 3PX 0.00716 119 3PY 0.00278 120 3PZ 0.00262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.804172 0.549915 -0.036559 -0.040334 -0.036564 0.550230 2 C 0.549915 4.804010 0.550243 -0.036555 -0.040335 -0.036553 3 C -0.036559 0.550243 4.804276 0.549791 -0.036550 -0.040335 4 C -0.040334 -0.036555 0.549791 4.804345 0.550220 -0.036553 5 C -0.036564 -0.040335 -0.036550 0.550220 4.804091 0.549886 6 C 0.550230 -0.036553 -0.040335 -0.036553 0.549886 4.804158 7 H 0.366796 -0.041291 0.004699 0.000582 0.004700 -0.041300 8 H -0.041304 0.366778 -0.041309 0.004698 0.000583 0.004699 9 H 0.004696 -0.041283 0.366790 -0.041285 0.004694 0.000582 10 H 0.000583 0.004696 -0.041288 0.366785 -0.041275 0.004695 11 H 0.004698 0.000582 0.004694 -0.041296 0.366769 -0.041298 12 H -0.041295 0.004699 0.000582 0.004697 -0.041295 0.366797 7 8 9 10 11 12 1 C 0.366796 -0.041304 0.004696 0.000583 0.004698 -0.041295 2 C -0.041291 0.366778 -0.041283 0.004696 0.000582 0.004699 3 C 0.004699 -0.041309 0.366790 -0.041288 0.004694 0.000582 4 C 0.000582 0.004698 -0.041285 0.366785 -0.041296 0.004697 5 C 0.004700 0.000583 0.004694 -0.041275 0.366769 -0.041295 6 C -0.041300 0.004699 0.000582 0.004695 -0.041298 0.366797 7 H 0.633826 -0.006332 -0.000180 0.000015 -0.000180 -0.006333 8 H -0.006332 0.633879 -0.006332 -0.000180 0.000015 -0.000180 9 H -0.000180 -0.006332 0.633795 -0.006323 -0.000180 0.000015 10 H 0.000015 -0.000180 -0.006323 0.633788 -0.006326 -0.000180 11 H -0.000180 0.000015 -0.000180 -0.006326 0.633857 -0.006331 12 H -0.006333 -0.000180 0.000015 -0.000180 -0.006331 0.633825 Mulliken charges: 1 1 C -0.085033 2 C -0.084907 3 C -0.085034 4 C -0.085097 5 C -0.084923 6 C -0.085008 7 H 0.084999 8 H 0.084987 9 H 0.085010 10 H 0.085012 11 H 0.084996 12 H 0.084998 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000034 2 C 0.000080 3 C -0.000024 4 C -0.000085 5 C 0.000073 6 C -0.000010 Electronic spatial extent (au): = 459.1158 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= -31.5324 YY= -31.5329 ZZ= -38.6018 XY= 0.0010 XZ= 0.0015 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3566 YY= 2.3562 ZZ= -4.7128 XY= 0.0010 XZ= 0.0015 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0039 YYY= -0.0029 ZZZ= 0.0008 XYY= 0.0042 XXY= 0.0018 XXZ= 0.0032 XZZ= -0.0002 YZZ= -0.0010 YYZ= 0.0024 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -271.8263 YYYY= -271.8142 ZZZZ= -39.9817 XXXY= 0.0046 XXXZ= 0.0078 YYYX= 0.0064 YYYZ= 0.0024 ZZZX= 0.0014 ZZZY= 0.0000 XXYY= -90.6088 XXZZ= -60.7749 YYZZ= -60.7731 XXYZ= -0.0027 YYXZ= 0.0040 ZZXY= 0.0002 N-N= 2.030307482098D+02 E-N=-9.433548490260D+02 KE= 2.298533787712D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.189559 15.870569 2 O -10.189293 15.875739 3 O -10.189287 15.875749 4 O -10.188737 15.885718 5 O -10.188729 15.885694 6 O -10.188464 15.893821 7 O -0.847595 1.491342 8 O -0.739714 1.609387 9 O -0.739680 1.609229 10 O -0.595960 1.466185 11 O -0.595919 1.466022 12 O -0.515870 0.929919 13 O -0.454223 1.290269 14 O -0.439425 1.448737 15 O -0.415179 1.200368 16 O -0.415165 1.200370 17 O -0.360879 0.933246 18 O -0.338649 1.378330 19 O -0.338576 1.378301 20 O -0.247523 1.118876 21 O -0.247489 1.118817 22 V 0.002631 1.353739 23 V 0.002684 1.353724 24 V 0.086348 0.915502 25 V 0.141238 0.968452 26 V 0.141257 0.968394 27 V 0.162373 1.641685 28 V 0.179553 1.220402 29 V 0.179568 1.220371 30 V 0.186784 1.149941 31 V 0.299847 1.477523 32 V 0.299906 1.477427 33 V 0.319032 1.521954 34 V 0.319110 1.521678 35 V 0.466379 1.455993 36 V 0.526339 1.992290 37 V 0.547787 2.879227 38 V 0.551068 1.677188 39 V 0.562197 1.930908 40 V 0.592947 1.513936 41 V 0.600750 2.039315 42 V 0.600758 2.051690 43 V 0.600779 2.474514 44 V 0.600867 2.489312 45 V 0.623807 1.988257 46 V 0.623835 1.988309 47 V 0.666513 2.202067 48 V 0.666533 2.202196 49 V 0.741793 2.250051 50 V 0.811741 2.589465 51 V 0.811757 2.589535 52 V 0.821312 2.943631 53 V 0.836895 2.369206 54 V 0.836931 2.369370 55 V 0.916778 2.482430 56 V 0.937394 2.433595 57 V 0.937468 2.434035 58 V 0.958093 2.949435 59 V 1.080516 2.077860 60 V 1.080555 2.077948 61 V 1.129829 2.256451 62 V 1.129905 2.256426 63 V 1.200958 2.347273 64 V 1.261110 2.396999 65 V 1.300519 2.362719 66 V 1.407858 2.492325 67 V 1.407861 2.492324 68 V 1.425777 2.470457 69 V 1.425857 2.470358 70 V 1.429114 2.557449 71 V 1.429168 2.557595 72 V 1.740988 2.883640 73 V 1.760770 3.074201 74 V 1.805406 3.074028 75 V 1.875777 2.975628 76 V 1.906698 3.283166 77 V 1.906741 3.283276 78 V 1.971889 3.312012 79 V 1.971949 3.312114 80 V 1.979199 3.019260 81 V 1.979259 3.019303 82 V 2.027616 2.964172 83 V 2.076535 3.349389 84 V 2.076640 3.349374 85 V 2.295982 3.507521 86 V 2.296132 3.507455 87 V 2.344158 3.464466 88 V 2.344261 3.464484 89 V 2.354870 3.235183 90 V 2.399378 3.254603 91 V 2.403165 3.334935 92 V 2.403301 3.335357 93 V 2.446335 3.802353 94 V 2.446399 3.802382 95 V 2.487209 4.075178 96 V 2.487327 4.075504 97 V 2.507941 3.820840 98 V 2.585290 3.578945 99 V 2.585324 3.579000 100 V 2.603035 3.746870 101 V 2.659823 3.928853 102 V 2.755112 3.810922 103 V 2.800918 4.246541 104 V 2.800978 4.246482 105 V 3.031066 4.426170 106 V 3.031167 4.426728 107 V 3.184827 5.010155 108 V 3.204731 4.790451 109 V 3.218514 4.812082 110 V 3.218599 4.812079 111 V 3.371519 4.934072 112 V 3.482828 5.330216 113 V 3.482864 5.330331 114 V 3.933236 5.848175 115 V 4.132137 10.108831 116 V 4.162849 10.144056 117 V 4.162907 10.144232 118 V 4.437500 9.915498 119 V 4.437525 9.915339 120 V 4.823757 10.101158 Total kinetic energy from orbitals= 2.298533787712D+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 opt freq Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99908 -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) 0.00532 1.11591 9 C 1 pz Val( 2p) 0.99848 -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 1.20500 19 C 2 S Ryd( 4S) 0.00003 4.05089 20 C 2 px Val( 2p) 1.15011 -0.04462 21 C 2 px Ryd( 3p) 0.00502 0.96605 22 C 2 py Val( 2p) 1.11444 -0.03857 23 C 2 py Ryd( 3p) 0.00480 0.85257 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) 0.96457 -0.16781 33 C 3 S Ryd( 3S) 0.00061 1.20475 34 C 3 S Ryd( 4S) 0.00003 4.05116 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 0.75947 39 C 3 pz Val( 2p) 0.99848 -0.09710 40 C 3 pz Ryd( 3p) 0.00057 0.62580 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 2.35301 46 C 4 S Cor( 1S) 1.99908 -10.04186 47 C 4 S Val( 2S) 0.96459 -0.16784 48 C 4 S Ryd( 3S) 0.00061 1.20473 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 1.11579 54 C 4 pz Val( 2p) 0.99848 -0.09711 55 C 4 pz Ryd( 3p) 0.00057 0.62579 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 1.20482 64 C 5 S Ryd( 4S) 0.00003 4.05111 65 C 5 px Val( 2p) 1.15028 -0.04467 66 C 5 px Ryd( 3p) 0.00502 0.96631 67 C 5 py Val( 2p) 1.11423 -0.03856 68 C 5 py Ryd( 3p) 0.00480 0.85224 69 C 5 pz Val( 2p) 0.99849 -0.09709 70 C 5 pz Ryd( 3p) 0.00057 0.62580 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 2.46090 75 C 5 dz2 Ryd( 3d) 0.00037 2.35305 76 C 6 S Cor( 1S) 1.99908 -10.04178 77 C 6 S Val( 2S) 0.96451 -0.16774 78 C 6 S Ryd( 3S) 0.00061 1.20501 79 C 6 S Ryd( 4S) 0.00003 4.05085 80 C 6 px Val( 2p) 1.17954 -0.04958 81 C 6 px Ryd( 3p) 0.00520 1.05906 82 C 6 py Val( 2p) 1.08497 -0.03359 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 0.62580 86 C 6 dxy Ryd( 3d) 0.00069 2.51306 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 2.35308 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) 0.75842 0.08763 97 H 8 S Ryd( 2S) 0.00082 0.57911 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) 0.75841 0.08755 112 H 11 S Ryd( 2S) 0.00082 0.57916 113 H 11 px Ryd( 2p) 0.00029 2.83068 114 H 11 py Ryd( 2p) 0.00019 2.70540 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 -0.24015 1.99908 4.22747 0.01360 6.24015 C 2 -0.24020 1.99908 4.22752 0.01360 6.24020 C 3 -0.24016 1.99908 4.22749 0.01360 6.24016 C 4 -0.24015 1.99908 4.22748 0.01360 6.24015 C 5 -0.24021 1.99908 4.22753 0.01360 6.24021 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 0.24016 0.00000 0.75842 0.00142 0.75984 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 0.24017 0.00000 0.75841 0.00142 0.75983 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 38.77296 3.22704 6 12 0 3 3 3 0.44 2(2) 1.90 38.77296 3.22704 6 12 0 3 3 3 0.44 3(1) 1.80 38.77296 3.22704 6 12 0 3 3 3 0.44 4(2) 1.80 38.77296 3.22704 6 12 0 3 3 3 0.44 5(1) 1.70 38.77296 3.22704 6 12 0 3 3 3 0.44 6(2) 1.70 38.77296 3.22704 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 40.10537 1.89463 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 40.10537 1.89463 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 -0.6522 -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. (1.66553) 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 -0.0340 -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( 70.76%)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%)d15.18( 7.08%) 0.0000 -0.0124 0.0659 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 -0.0310 0.0000 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.48%)d66.62( 98.52%) 0.0000 0.0000 0.0013 0.0004 0.0000 0.0003 0.0000 0.0002 -0.0088 0.1213 -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 -0.9340 0.0001 -0.1698 -0.3144 0.0001 0.0003 26. (0.00023) RY*( 5) C 1 s( 96.60%)p 0.00( 0.09%)d 0.03( 3.32%) 0.0000 0.0034 0.9779 0.0985 0.0027 0.0023 0.0211 0.0198 0.0000 0.0002 0.0456 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 0.0007 0.0007 0.0265 -0.1201 -0.0034 0.0152 0.0000 0.0001 -0.9604 0.0000 -0.0005 -0.2497 0.0004 28. (0.00005) RY*( 7) C 1 s( 55.47%)p 0.01( 0.29%)d 0.80( 44.24%) 29. (0.00001) RY*( 8) C 1 s( 6.90%)p 1.04( 7.18%)d12.46( 85.92%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.33%)d 7.83( 88.67%) 31. (0.00000) RY*(10) C 1 s( 40.59%)p 0.00( 0.03%)d 1.46( 59.38%) 32. (0.00487) RY*( 1) C 2 s( 0.47%)p99.99( 92.46%)d15.15( 7.08%) 0.0000 -0.0124 0.0660 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( 1.49%)d66.05( 98.51%) 0.0000 0.0000 0.0003 0.0001 0.0000 -0.0001 0.0000 -0.0001 -0.0088 0.1218 -0.0001 0.5662 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 0.3435 -0.0992 -0.0001 -0.0006 36. (0.00023) RY*( 5) C 2 s( 96.59%)p 0.00( 0.09%)d 0.03( 3.33%) 0.0000 0.0034 0.9779 0.0983 -0.0170 -0.0156 0.0130 0.0124 0.0000 0.0005 -0.1718 -0.0005 -0.0001 0.0483 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( 55.53%)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( 11.33%)d 7.82( 88.67%) 41. (0.00000) RY*(10) C 2 s( 40.56%)p 0.00( 0.03%)d 1.46( 59.41%) 42. (0.00487) RY*( 1) C 3 s( 0.47%)p99.99( 92.46%)d15.16( 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( 1.56%)d63.01( 98.44%) 0.0000 0.0000 0.0006 0.0002 0.0000 0.0000 0.0000 -0.0002 0.0088 -0.1247 -0.0003 -0.3425 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 0.0006 -0.0002 0.0000 0.0000 0.0000 -0.0004 0.0068 0.9335 0.0000 -0.3585 -0.0069 0.0002 -0.0007 46. (0.00023) RY*( 5) C 3 s( 96.59%)p 0.00( 0.09%)d 0.03( 3.33%) 0.0000 0.0034 0.9778 0.0985 -0.0196 -0.0181 -0.0083 -0.0083 0.0000 -0.0005 0.1260 0.0005 -0.0005 0.1263 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 0.0012 0.0015 -0.0103 0.0470 0.0246 -0.1115 0.0000 -0.0001 0.6968 -0.0004 0.0004 -0.7065 0.0013 48. (0.00005) RY*( 7) C 3 s( 55.50%)p 0.01( 0.29%)d 0.80( 44.21%) 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( 11.33%)d 7.83( 88.67%) 51. (0.00000) RY*(10) C 3 s( 40.51%)p 0.00( 0.03%)d 1.47( 59.45%) 52. (0.00487) RY*( 1) C 4 s( 0.47%)p99.99( 92.46%)d15.11( 7.08%) 0.0000 -0.0124 0.0660 0.0130 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 0.0304 0.0000 54. (0.00061) RY*( 3) C 4 s( 0.00%)p 1.00( 1.54%)d64.04( 98.46%) 0.0000 0.0000 0.0007 0.0003 0.0000 0.0001 0.0000 0.0000 0.0088 -0.1237 0.0000 0.9889 -0.0822 -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 -0.0878 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 0.9778 0.0985 -0.0028 -0.0031 -0.0211 -0.0198 0.0000 0.0004 0.0438 -0.0007 -0.0001 -0.1730 0.0376 57. (0.00010) RY*( 6) C 4 s( 0.00%)p 1.00( 1.54%)d64.06( 98.46%) 0.0000 0.0000 0.0007 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( 55.49%)p 0.01( 0.29%)d 0.80( 44.23%) 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( 11.33%)d 7.82( 88.67%) 61. (0.00000) RY*(10) C 4 s( 40.59%)p 0.00( 0.03%)d 1.46( 59.38%) 62. (0.00487) RY*( 1) C 5 s( 0.47%)p99.99( 92.46%)d15.13( 7.08%) 0.0000 -0.0124 0.0660 0.0130 -0.0253 -0.7651 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%)d67.47( 98.54%) 0.0000 0.0000 0.0008 0.0002 0.0000 0.0001 0.0000 0.0000 0.0089 -0.1205 0.0000 -0.6347 -0.7633 0.0002 0.0001 65. (0.00040) RY*( 4) C 5 s( 0.00%)p 1.00( 87.25%)d 0.15( 12.75%) 0.0000 0.0000 0.0006 0.0001 0.0000 -0.0003 0.0000 -0.0002 -0.0068 -0.9340 0.0000 -0.1879 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 0.0160 -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 0.0005 -0.0161 0.0732 -0.0213 0.0964 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( 11.33%)d 7.82( 88.67%) 71. (0.00000) RY*(10) C 5 s( 40.50%)p 0.00( 0.03%)d 1.47( 59.46%) 72. (0.00487) RY*( 1) C 6 s( 0.47%)p99.99( 92.46%)d15.18( 7.08%) 0.0000 -0.0124 0.0659 0.0129 -0.0293 -0.8866 -0.0123 -0.3709 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 -0.3828 -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%)d67.08( 98.53%) 0.0000 0.0000 0.0003 0.0001 0.0000 0.0000 0.0000 -0.0001 -0.0088 0.1209 -0.0002 0.4227 -0.8981 0.0005 0.0000 75. (0.00040) RY*( 4) C 6 s( 0.00%)p 1.00( 87.24%)d 0.15( 12.76%) 0.0000 0.0000 0.0005 0.0001 0.0000 0.0002 0.0000 -0.0003 -0.0068 -0.9340 -0.0002 -0.2580 -0.2471 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 0.0185 0.0082 0.0074 0.0000 0.0005 0.1275 -0.0002 0.0004 0.1247 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 0.0004 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( 55.51%)p 0.01( 0.29%)d 0.80( 44.20%) 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( 11.33%)d 7.83( 88.67%) 81. (0.00000) RY*(10) C 6 s( 40.50%)p 0.00( 0.03%)d 1.47( 59.47%) 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 -0.6522 -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. (0.01260) 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 0.0340 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( 70.76%)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 2.54 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 20.43 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 -0.68428 110(g),107(g),114(v),120(v) 43(v),73(v),109(g),112(g) 42(v),72(v) 2. BD ( 1) C 1 - C 6 1.98073 -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 1.66553 -0.23857 116(v),111(v),35(v),65(v) 4. BD ( 1) C 1 - H 7 1.98287 -0.50749 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 -0.50745 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) 72(v),42(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 -0.50749 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 -10.04222 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 1.93267 25. RY*( 4) C 1 0.00040 0.76403 26. RY*( 5) C 1 0.00023 1.10872 27. RY*( 6) C 1 0.00010 2.42267 28. RY*( 7) C 1 0.00005 3.50996 29. RY*( 8) C 1 0.00001 2.42545 30. RY*( 9) C 1 0.00000 1.78454 31. RY*( 10) C 1 0.00000 2.98093 32. RY*( 1) C 2 0.00487 1.27375 33. RY*( 2) C 2 0.00278 0.71132 34. RY*( 3) C 2 0.00061 1.93257 35. RY*( 4) C 2 0.00040 0.76426 36. RY*( 5) C 2 0.00023 1.10894 37. RY*( 6) C 2 0.00010 2.42267 38. RY*( 7) C 2 0.00005 3.51099 39. RY*( 8) C 2 0.00001 2.42479 40. RY*( 9) C 2 0.00000 1.78446 41. RY*( 10) C 2 0.00000 2.98035 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 1.93148 45. RY*( 4) C 3 0.00040 0.76520 46. RY*( 5) C 3 0.00023 1.10858 47. RY*( 6) C 3 0.00010 2.42257 48. RY*( 7) C 3 0.00005 3.51039 49. RY*( 8) C 3 0.00001 2.42611 50. RY*( 9) C 3 0.00000 1.78446 51. RY*( 10) C 3 0.00000 2.97970 52. RY*( 1) C 4 0.00487 1.27362 53. RY*( 2) C 4 0.00278 0.71130 54. RY*( 3) C 4 0.00061 1.93177 55. RY*( 4) C 4 0.00040 0.76489 56. RY*( 5) C 4 0.00023 1.10854 57. RY*( 6) C 4 0.00010 2.42249 58. RY*( 7) C 4 0.00005 3.51013 59. RY*( 8) C 4 0.00001 2.42501 60. RY*( 9) C 4 0.00000 1.78441 61. RY*( 10) C 4 0.00000 2.98102 62. RY*( 1) C 5 0.00487 1.27370 63. RY*( 2) C 5 0.00278 0.71129 64. RY*( 3) C 5 0.00061 1.93294 65. RY*( 4) C 5 0.00040 0.76385 66. RY*( 5) C 5 0.00023 1.10898 67. RY*( 6) C 5 0.00010 2.42260 68. RY*( 7) C 5 0.00005 3.51069 69. RY*( 8) C 5 0.00001 2.42570 70. RY*( 9) C 5 0.00000 1.78440 71. RY*( 10) C 5 0.00000 2.97954 72. RY*( 1) C 6 0.00487 1.27368 73. RY*( 2) C 6 0.00278 0.71130 74. RY*( 3) C 6 0.00061 1.93282 75. RY*( 4) C 6 0.00040 0.76392 76. RY*( 5) C 6 0.00023 1.10865 77. RY*( 6) C 6 0.00010 2.42267 78. RY*( 7) C 6 0.00005 3.51068 79. RY*( 8) C 6 0.00001 2.42633 80. RY*( 9) C 6 0.00000 1.78452 81. RY*( 10) C 6 0.00000 2.97937 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 0.58073 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 2.99545 90. RY*( 1) H 9 0.00082 0.58069 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 2.99539 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 0.58078 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 0.58067 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 0.01260 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 -0.004783755 -0.008464113 -0.000014735 2 6 0.004730231 -0.008579565 0.000121066 3 6 0.009697372 0.000381787 -0.000048243 4 6 0.005137997 0.008191704 0.000032801 5 6 -0.005011651 0.008431966 0.000011897 6 6 -0.009741057 0.000111300 -0.000055567 7 1 0.004342861 0.007507932 0.000001326 8 1 -0.004324996 0.007533392 -0.000045569 9 1 -0.008720113 -0.000011728 -0.000007804 10 1 -0.004394997 -0.007531793 -0.000016845 11 1 0.004399224 -0.007569738 0.000015676 12 1 0.008668884 -0.000001144 0.000005998 ------------------------------------------------------------------- Cartesian Forces: Max 0.009741057 RMS 0.005333104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008755213 RMS 0.002922174 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=-1.35694649D-03 EMin= 2.15189816D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00787112 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000212 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 0.00100 0.00000 0.00216 0.00216 2.63863 R2 2.63584 0.00111 0.00000 0.00240 0.00240 2.63824 R3 2.07796 -0.00867 0.00000 -0.02562 -0.02562 2.05235 R4 2.63562 0.00120 0.00000 0.00257 0.00257 2.63819 R5 2.07805 -0.00869 0.00000 -0.02566 -0.02566 2.05239 R6 2.63697 0.00077 0.00000 0.00165 0.00165 2.63862 R7 2.07809 -0.00872 0.00000 -0.02576 -0.02576 2.05234 R8 2.63584 0.00113 0.00000 0.00240 0.00240 2.63824 R9 2.07809 -0.00872 0.00000 -0.02576 -0.02576 2.05234 R10 2.63643 0.00099 0.00000 0.00214 0.00214 2.63857 R11 2.07825 -0.00876 0.00000 -0.02587 -0.02587 2.05238 R12 2.07795 -0.00867 0.00000 -0.02560 -0.02560 2.05235 A1 2.09437 -0.00002 0.00000 -0.00002 -0.00002 2.09435 A2 2.09435 0.00000 0.00000 -0.00004 -0.00004 2.09431 A3 2.09447 0.00002 0.00000 0.00006 0.00006 2.09453 A4 2.09455 -0.00001 0.00000 -0.00001 -0.00001 2.09453 A5 2.09406 0.00002 0.00000 0.00013 0.00013 2.09419 A6 2.09458 -0.00002 0.00000 -0.00011 -0.00011 2.09446 A7 2.09429 0.00001 0.00000 0.00001 0.00001 2.09430 A8 2.09462 -0.00002 0.00000 -0.00007 -0.00007 2.09454 A9 2.09427 0.00001 0.00000 0.00006 0.00006 2.09434 A10 2.09429 0.00002 0.00000 0.00006 0.00006 2.09435 A11 2.09407 0.00003 0.00000 0.00021 0.00021 2.09428 A12 2.09483 -0.00005 0.00000 -0.00027 -0.00027 2.09456 A13 2.09448 0.00002 0.00000 0.00006 0.00006 2.09454 A14 2.09459 -0.00003 0.00000 -0.00017 -0.00017 2.09442 A15 2.09411 0.00001 0.00000 0.00011 0.00011 2.09423 A16 2.09440 -0.00003 0.00000 -0.00009 -0.00010 2.09430 A17 2.09453 0.00001 0.00000 0.00005 0.00005 2.09458 A18 2.09426 0.00001 0.00000 0.00005 0.00005 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 -0.00037 -0.00037 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 0.00020 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 0.008755 0.000450 NO RMS Force 0.002922 0.000300 NO Maximum Displacement 0.023560 0.001800 NO RMS Displacement 0.007871 0.001200 NO Predicted change in Energy=-6.811902D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.826004 0.881287 0.000075 2 6 0 3.222306 0.881313 0.000585 3 6 0 3.920486 2.090261 -0.000088 4 6 0 3.222373 3.299510 -0.001025 5 6 0 1.826276 3.299483 -0.001418 6 6 0 1.127991 2.090365 -0.000984 7 1 0 1.283078 -0.059323 0.000435 8 1 0 3.765166 -0.059361 0.001372 9 1 0 5.006536 2.090293 0.000166 10 1 0 3.765534 4.239978 -0.001452 11 1 0 1.283200 4.240024 -0.002242 12 1 0 0.041935 2.090599 -0.001335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396302 0.000000 3 C 2.418362 1.396070 0.000000 4 C 2.792427 2.418198 1.396298 0.000000 5 C 2.418196 2.792212 2.418250 1.396097 0.000000 6 C 1.396099 2.418256 2.792495 2.418361 1.396269 7 H 1.086055 2.155319 3.402445 3.878483 3.402446 8 H 2.155266 1.086078 2.155226 3.402447 3.878290 9 H 3.402569 2.155251 1.086049 2.155329 3.402380 10 H 3.878477 3.402312 2.155295 1.086049 2.155284 11 H 3.402316 3.878284 3.402465 2.155217 1.086072 12 H 2.155305 3.402520 3.878552 3.402449 2.155290 6 7 8 9 10 6 C 0.000000 7 H 2.155275 0.000000 8 H 3.402355 2.482088 0.000000 9 H 3.878545 4.299417 2.482340 0.000000 10 H 3.402568 4.964532 4.299340 2.482183 0.000000 11 H 2.155255 4.299348 4.964361 4.299370 2.482334 12 H 1.086057 2.482459 4.299394 4.964601 4.299421 11 12 11 H 0.000000 12 H 2.482090 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 -1.061591 -0.906884 0.000005 2 6 0 0.254730 -1.372672 0.000067 3 6 0 1.316224 -0.465897 -0.000055 4 6 0 1.061514 0.906973 0.000008 5 6 0 -0.254614 1.372691 0.000061 6 6 0 -1.316264 0.465791 -0.000056 7 1 0 -1.887207 -1.612487 -0.000065 8 1 0 0.452678 -2.440558 0.000077 9 1 0 2.340068 -0.828177 -0.000148 10 1 0 1.887303 1.612363 0.000009 11 1 0 -0.452811 2.440525 0.000014 12 1 0 -2.340025 0.828324 -0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6912212 5.6904565 2.8454194 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 203.2663228339 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: "\\icnas1.cc.ic.ac.uk\jn1316\2ndyearlab\JN_Benzene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.932903 0.000000 0.000000 0.360129 Ang= 42.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364940. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.258205509 A.U. after 9 cycles NFock= 9 Conv=0.55D-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 0.000168088 0.000019775 -0.000002556 2 6 -0.000095882 -0.000059154 -0.000013959 3 6 -0.000070800 0.000112915 0.000010642 4 6 -0.000007632 -0.000115868 -0.000000321 5 6 -0.000064019 -0.000033039 -0.000014903 6 6 0.000067220 0.000067817 0.000014669 7 1 -0.000104216 -0.000173971 0.000003650 8 1 0.000099347 -0.000160008 0.000000400 9 1 0.000206714 -0.000004425 0.000002708 10 1 0.000089249 0.000187592 -0.000001338 11 1 -0.000086472 0.000172546 0.000004220 12 1 -0.000201596 -0.000014181 -0.000003211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206714 RMS 0.000095495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212163 RMS 0.000085049 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= -6.84D-04 DEPred=-6.81D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.33D-02 DXNew= 5.0454D-01 1.8984D-01 Trust test= 1.00D+00 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 --- 0.21999 0.22000 0.22000 0.33710 0.33718 Eigenvalues --- 0.33719 0.33723 0.33726 0.34654 0.42113 Eigenvalues --- 0.42129 0.46347 0.46445 0.46464 0.46468 RFO step: Lambda=-4.31728875D-07 EMin= 2.15190309D-02 Quartic linear search produced a step of -0.01922. Iteration 1 RMS(Cart)= 0.00031462 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63863 0.00006 -0.00004 0.00017 0.00013 2.63876 R2 2.63824 0.00021 -0.00005 0.00050 0.00045 2.63870 R3 2.05235 0.00020 0.00049 0.00004 0.00054 2.05288 R4 2.63819 0.00020 -0.00005 0.00048 0.00043 2.63862 R5 2.05239 0.00019 0.00049 0.00000 0.00049 2.05288 R6 2.63862 0.00012 -0.00003 0.00029 0.00025 2.63887 R7 2.05234 0.00021 0.00049 0.00005 0.00055 2.05288 R8 2.63824 0.00016 -0.00005 0.00039 0.00034 2.63858 R9 2.05234 0.00021 0.00049 0.00005 0.00055 2.05288 R10 2.63857 0.00011 -0.00004 0.00027 0.00023 2.63880 R11 2.05238 0.00019 0.00050 0.00001 0.00051 2.05289 R12 2.05235 0.00020 0.00049 0.00004 0.00053 2.05288 A1 2.09435 0.00003 0.00000 0.00011 0.00012 2.09446 A2 2.09431 0.00000 0.00000 0.00002 0.00002 2.09432 A3 2.09453 -0.00003 0.00000 -0.00013 -0.00013 2.09440 A4 2.09453 -0.00004 0.00000 -0.00018 -0.00018 2.09435 A5 2.09419 0.00002 0.00000 0.00008 0.00007 2.09426 A6 2.09446 0.00002 0.00000 0.00010 0.00010 2.09457 A7 2.09430 0.00001 0.00000 0.00006 0.00006 2.09437 A8 2.09454 -0.00002 0.00000 -0.00012 -0.00011 2.09443 A9 2.09434 0.00001 0.00000 0.00005 0.00005 2.09439 A10 2.09435 0.00003 0.00000 0.00012 0.00012 2.09446 A11 2.09428 0.00000 0.00000 0.00000 -0.00001 2.09427 A12 2.09456 -0.00002 0.00001 -0.00011 -0.00011 2.09445 A13 2.09454 -0.00004 0.00000 -0.00018 -0.00018 2.09435 A14 2.09442 0.00000 0.00000 -0.00004 -0.00003 2.09439 A15 2.09423 0.00004 0.00000 0.00022 0.00022 2.09445 A16 2.09430 0.00002 0.00000 0.00007 0.00007 2.09437 A17 2.09458 -0.00001 0.00000 -0.00007 -0.00007 2.09451 A18 2.09430 0.00000 0.00000 0.00000 0.00000 2.09431 D1 -0.00010 0.00000 0.00001 0.00011 0.00012 0.00002 D2 -3.14155 0.00000 -0.00002 -0.00002 -0.00004 3.14159 D3 3.14142 0.00000 0.00001 0.00018 0.00019 -3.14158 D4 -0.00003 0.00000 -0.00002 0.00005 0.00003 0.00000 D5 -0.00010 0.00000 0.00001 0.00010 0.00011 0.00001 D6 -3.14154 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D7 3.14157 0.00000 0.00001 0.00003 0.00003 -3.14158 D8 0.00012 0.00000 0.00000 -0.00011 -0.00011 0.00001 D9 0.00020 -0.00001 -0.00002 -0.00021 -0.00024 -0.00003 D10 -3.14144 0.00000 -0.00002 -0.00013 -0.00015 -3.14159 D11 -3.14153 0.00000 0.00001 -0.00008 -0.00008 3.14158 D12 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 D13 -0.00011 0.00000 0.00001 0.00012 0.00013 0.00002 D14 3.14149 0.00000 0.00000 0.00011 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 0.00009 0.00010 0.00001 D18 -3.14149 0.00000 0.00000 -0.00012 -0.00012 3.14158 D19 3.14150 0.00000 0.00002 0.00009 0.00011 -3.14158 D20 0.00009 0.00000 0.00001 -0.00011 -0.00010 -0.00001 D21 0.00019 -0.00001 -0.00002 -0.00020 -0.00021 -0.00002 D22 -3.14155 0.00000 0.00000 -0.00006 -0.00006 3.14158 D23 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D24 -0.00014 0.00000 0.00000 0.00015 0.00015 0.00001 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.000991 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-5.157444D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3961 -DE/DX = 0.0002 ! ! R3 R(1,7) 1.0861 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.3961 -DE/DX = 0.0002 ! ! R5 R(2,8) 1.0861 -DE/DX = 0.0002 ! ! R6 R(3,4) 1.3963 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.086 -DE/DX = 0.0002 ! ! R8 R(4,5) 1.3961 -DE/DX = 0.0002 ! ! R9 R(4,10) 1.086 -DE/DX = 0.0002 ! ! R10 R(5,6) 1.3963 -DE/DX = 0.0001 ! ! R11 R(5,11) 1.0861 -DE/DX = 0.0002 ! ! R12 R(6,12) 1.0861 -DE/DX = 0.0002 ! ! A1 A(2,1,6) 119.9972 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9949 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0079 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0079 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9881 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.004 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9948 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0086 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.9966 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9972 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.9934 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0094 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0083 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0014 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.9904 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9946 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0106 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.9948 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0059 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0023 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.01 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0019 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0055 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9972 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0013 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.007 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0117 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -179.9914 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0036 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0005 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0062 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -180.0059 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 179.9969 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -0.0028 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0051 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 180.0058 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -180.0055 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0054 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.011 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 180.0027 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) -179.9999 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) -0.0082 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.826004 0.881287 0.000075 2 6 0 3.222306 0.881313 0.000585 3 6 0 3.920486 2.090261 -0.000088 4 6 0 3.222373 3.299510 -0.001025 5 6 0 1.826276 3.299483 -0.001418 6 6 0 1.127991 2.090365 -0.000984 7 1 0 1.283078 -0.059323 0.000435 8 1 0 3.765166 -0.059361 0.001372 9 1 0 5.006536 2.090293 0.000166 10 1 0 3.765534 4.239978 -0.001452 11 1 0 1.283200 4.240024 -0.002242 12 1 0 0.041935 2.090599 -0.001335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396302 0.000000 3 C 2.418362 1.396070 0.000000 4 C 2.792427 2.418198 1.396298 0.000000 5 C 2.418196 2.792212 2.418250 1.396097 0.000000 6 C 1.396099 2.418256 2.792495 2.418361 1.396269 7 H 1.086055 2.155319 3.402445 3.878483 3.402446 8 H 2.155266 1.086078 2.155226 3.402447 3.878290 9 H 3.402569 2.155251 1.086049 2.155329 3.402380 10 H 3.878477 3.402312 2.155295 1.086049 2.155284 11 H 3.402316 3.878284 3.402465 2.155217 1.086072 12 H 2.155305 3.402520 3.878552 3.402449 2.155290 6 7 8 9 10 6 C 0.000000 7 H 2.155275 0.000000 8 H 3.402355 2.482088 0.000000 9 H 3.878545 4.299417 2.482340 0.000000 10 H 3.402568 4.964532 4.299340 2.482183 0.000000 11 H 2.155255 4.299348 4.964361 4.299370 2.482334 12 H 1.086057 2.482459 4.299394 4.964601 4.299421 11 12 11 H 0.000000 12 H 2.482090 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 -1.061591 -0.906884 0.000005 2 6 0 0.254730 -1.372672 0.000067 3 6 0 1.316224 -0.465897 -0.000055 4 6 0 1.061514 0.906973 0.000008 5 6 0 -0.254614 1.372691 0.000061 6 6 0 -1.316264 0.465791 -0.000056 7 1 0 -1.887207 -1.612487 -0.000065 8 1 0 0.452678 -2.440558 0.000077 9 1 0 2.340068 -0.828177 -0.000148 10 1 0 1.887303 1.612363 0.000009 11 1 0 -0.452811 2.440525 0.000014 12 1 0 -2.340025 0.828324 -0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6912212 5.6904565 2.8454194 ********************************************************************** 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 -- -10.18792 -10.18766 -10.18766 -10.18711 -10.18710 Alpha occ. eigenvalues -- -10.18684 -0.84677 -0.74006 -0.74004 -0.59741 Alpha occ. eigenvalues -- -0.59740 -0.51794 -0.45822 -0.43854 -0.41658 Alpha occ. eigenvalues -- -0.41655 -0.35998 -0.33963 -0.33960 -0.24692 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00267 0.00268 0.09118 0.14516 0.14517 Alpha virt. eigenvalues -- 0.16190 0.18187 0.18188 0.19075 0.30073 Alpha virt. eigenvalues -- 0.30074 0.31820 0.31823 0.46726 0.52700 Alpha virt. eigenvalues -- 0.54835 0.55047 0.56116 0.59185 0.60124 Alpha virt. eigenvalues -- 0.60126 0.60154 0.60154 0.62466 0.62468 Alpha virt. eigenvalues -- 0.66712 0.66713 0.74251 0.81989 0.81991 Alpha virt. eigenvalues -- 0.82633 0.84426 0.84429 0.92469 0.93699 Alpha virt. eigenvalues -- 0.93702 0.95846 1.07892 1.07893 1.12959 Alpha virt. eigenvalues -- 1.12965 1.20180 1.26174 1.30038 1.40664 Alpha virt. eigenvalues -- 1.40669 1.42836 1.42840 1.43161 1.43166 Alpha virt. eigenvalues -- 1.75003 1.75784 1.81492 1.88215 1.92375 Alpha virt. eigenvalues -- 1.92380 1.96914 1.96916 1.97802 1.97805 Alpha virt. eigenvalues -- 2.02384 2.07416 2.07420 2.29652 2.29658 Alpha virt. eigenvalues -- 2.35669 2.35672 2.36699 2.41104 2.41494 Alpha virt. eigenvalues -- 2.41497 2.44330 2.44333 2.49463 2.49466 Alpha virt. eigenvalues -- 2.52598 2.59338 2.60037 2.60040 2.65790 Alpha virt. eigenvalues -- 2.77198 2.81150 2.81152 3.04930 3.04935 Alpha virt. eigenvalues -- 3.19267 3.23529 3.24816 3.24817 3.39481 Alpha virt. eigenvalues -- 3.50923 3.50929 3.95294 4.13050 4.16186 Alpha virt. eigenvalues -- 4.16188 4.43905 4.43907 4.83094 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18792 -10.18766 -10.18766 -10.18711 -10.18710 1 1 C 1S 0.40759 -0.52871 0.22180 0.53226 -0.21234 2 2S 0.01986 -0.02620 0.01099 0.02678 -0.01069 3 2PX -0.00010 -0.00008 -0.00018 0.00007 -0.00019 4 2PY -0.00009 0.00009 0.00021 0.00018 0.00012 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00258 0.00536 -0.00228 -0.01075 0.00430 7 3PX 0.00026 0.00069 0.00075 -0.00149 0.00163 8 3PY 0.00023 -0.00017 -0.00118 -0.00200 -0.00041 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00398 0.00504 -0.00216 -0.00475 0.00177 11 4YY -0.00400 0.00509 -0.00209 -0.00465 0.00198 12 4ZZ -0.00408 0.00514 -0.00215 -0.00504 0.00201 13 4XY 0.00007 -0.00005 0.00003 -0.00003 0.00004 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.40410 -0.07077 0.56743 -0.08235 0.56863 17 2S 0.01969 -0.00351 0.02812 -0.00414 0.02861 18 2PX 0.00003 -0.00029 -0.00004 0.00023 0.00000 19 2PY -0.00014 -0.00005 -0.00001 0.00002 0.00018 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00252 0.00069 -0.00569 0.00168 -0.01145 22 3PX -0.00007 0.00146 0.00026 -0.00151 0.00026 23 3PY 0.00035 0.00031 -0.00037 0.00011 -0.00257 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00401 0.00070 -0.00549 0.00068 -0.00499 26 4YY -0.00391 0.00066 -0.00539 0.00077 -0.00505 27 4ZZ -0.00405 0.00069 -0.00551 0.00078 -0.00539 28 4XY -0.00002 -0.00004 -0.00003 0.00012 0.00003 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.40481 0.45598 0.34788 -0.45046 -0.35392 32 2S 0.01973 0.02260 0.01724 -0.02266 -0.01781 33 2PX 0.00013 -0.00006 0.00008 0.00009 0.00017 34 2PY -0.00005 -0.00017 0.00023 -0.00018 0.00013 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00254 -0.00458 -0.00356 0.00904 0.00714 37 3PX -0.00033 0.00062 -0.00013 -0.00160 -0.00191 38 3PY 0.00012 0.00074 -0.00122 0.00154 -0.00056 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00392 -0.00433 -0.00333 0.00405 0.00308 41 4YY -0.00401 -0.00442 -0.00334 0.00391 0.00316 42 4ZZ -0.00406 -0.00443 -0.00338 0.00427 0.00335 43 4XY -0.00004 -0.00001 -0.00005 0.00004 -0.00010 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.40510 0.52963 -0.22277 0.53083 -0.21266 47 2S 0.01974 0.02625 -0.01104 0.02671 -0.01070 48 2PX 0.00010 -0.00008 -0.00018 -0.00007 0.00019 49 2PY 0.00009 0.00009 0.00021 -0.00018 -0.00012 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00256 -0.00536 0.00229 -0.01067 0.00428 52 3PX -0.00026 0.00069 0.00075 0.00146 -0.00163 53 3PY -0.00023 -0.00017 -0.00118 0.00197 0.00042 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00396 -0.00505 0.00217 -0.00474 0.00177 56 4YY -0.00398 -0.00510 0.00210 -0.00464 0.00198 57 4ZZ -0.00406 -0.00515 0.00216 -0.00503 0.00202 58 4XY 0.00006 0.00005 -0.00003 -0.00003 0.00004 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.40286 0.07389 -0.56718 -0.08063 0.56869 62 2S 0.01963 0.00366 -0.02810 -0.00406 0.02861 63 2PX -0.00002 -0.00029 -0.00004 -0.00023 0.00000 64 2PY 0.00014 -0.00005 -0.00001 -0.00002 -0.00018 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00250 -0.00073 0.00568 0.00159 -0.01142 67 3PX 0.00006 0.00146 0.00026 0.00150 -0.00026 68 3PY -0.00035 0.00032 -0.00037 -0.00008 0.00256 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00400 -0.00073 0.00548 0.00067 -0.00499 71 4YY -0.00389 -0.00069 0.00539 0.00076 -0.00505 72 4ZZ -0.00404 -0.00072 0.00551 0.00077 -0.00539 73 4XY -0.00002 0.00004 0.00003 0.00012 0.00003 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.40634 -0.45480 -0.34895 -0.45250 -0.35173 77 2S 0.01980 -0.02254 -0.01730 -0.02277 -0.01770 78 2PX -0.00013 -0.00006 0.00008 -0.00009 -0.00017 79 2PY 0.00005 -0.00017 0.00023 0.00018 -0.00013 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00256 0.00458 0.00357 0.00913 0.00710 82 3PX 0.00032 0.00063 -0.00012 0.00164 0.00189 83 3PY -0.00012 0.00075 -0.00122 -0.00155 0.00056 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00394 0.00431 0.00334 0.00406 0.00306 86 4YY -0.00402 0.00441 0.00335 0.00392 0.00314 87 4ZZ -0.00407 0.00442 0.00339 0.00429 0.00333 88 4XY -0.00004 0.00001 0.00005 0.00004 -0.00010 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00021 0.00027 -0.00011 -0.00028 0.00011 92 2S 0.00089 -0.00078 0.00032 0.00046 -0.00018 93 3PX -0.00003 0.00008 -0.00002 -0.00015 0.00004 94 3PY -0.00002 0.00006 -0.00004 -0.00011 0.00007 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00020 0.00004 -0.00029 0.00004 -0.00030 97 2S 0.00089 -0.00011 0.00084 -0.00007 0.00049 98 3PX 0.00001 0.00001 0.00002 0.00002 0.00004 99 3PY -0.00003 0.00002 -0.00010 0.00003 -0.00020 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00020 -0.00023 -0.00018 0.00024 0.00019 102 2S 0.00089 0.00067 0.00051 -0.00039 -0.00030 103 3PX 0.00003 0.00008 0.00006 -0.00016 -0.00011 104 3PY -0.00001 -0.00002 -0.00003 0.00003 0.00006 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00020 -0.00027 0.00011 -0.00028 0.00011 107 2S 0.00089 0.00078 -0.00032 0.00046 -0.00018 108 3PX 0.00003 0.00008 -0.00002 0.00015 -0.00004 109 3PY 0.00002 0.00006 -0.00004 0.00011 -0.00007 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00020 -0.00004 0.00029 0.00004 -0.00030 112 2S 0.00089 0.00011 -0.00084 -0.00007 0.00050 113 3PX -0.00001 0.00001 0.00002 -0.00002 -0.00004 114 3PY 0.00003 0.00002 -0.00010 -0.00003 0.00020 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00020 0.00023 0.00018 0.00024 0.00019 117 2S 0.00089 -0.00067 -0.00051 -0.00039 -0.00030 118 3PX -0.00003 0.00008 0.00006 0.00016 0.00011 119 3PY 0.00001 -0.00002 -0.00003 -0.00004 -0.00006 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18684 -0.84677 -0.74006 -0.74004 -0.59741 1 1 C 1S 0.40307 -0.09417 -0.07853 0.10500 -0.09461 2 2S 0.02087 0.18014 0.15479 -0.20696 0.19573 3 2PX 0.00016 0.04740 -0.04864 -0.05980 0.00513 4 2PY 0.00014 0.04053 0.07974 0.03953 -0.10129 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02010 0.11180 0.11474 -0.15342 0.15181 7 3PX -0.00642 0.00658 -0.01019 -0.00400 -0.01906 8 3PY -0.00549 0.00562 0.00840 0.00938 -0.04313 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00334 0.00142 -0.00848 -0.00460 -0.00107 11 4YY -0.00333 0.00188 0.00745 0.00597 -0.00830 12 4ZZ -0.00361 -0.01068 -0.00775 0.01037 -0.00755 13 4XY -0.00004 -0.00165 -0.00094 0.00417 0.00165 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.40659 -0.09417 0.05171 0.12050 0.01246 17 2S -0.02104 0.18014 -0.10192 -0.23750 -0.02578 18 2PX 0.00004 -0.01135 -0.10227 0.04872 -0.20187 19 2PY -0.00021 0.06132 -0.02889 -0.01405 -0.02918 20 2PZ 0.00000 -0.00001 0.00001 0.00001 0.00001 21 3S 0.02014 0.11183 -0.07555 -0.17607 -0.02000 22 3PX -0.00154 -0.00158 -0.01495 0.00566 -0.05187 23 3PY 0.00831 0.00852 -0.00124 0.00460 -0.00393 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00333 0.00300 0.00227 -0.00351 0.00391 26 4YY 0.00340 0.00030 -0.00159 0.00509 -0.00267 27 4ZZ 0.00365 -0.01068 0.00511 0.01190 0.00100 28 4XY -0.00002 0.00060 -0.01013 0.00280 -0.00905 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.40588 -0.09417 0.13020 0.01551 0.08212 32 2S 0.02101 0.18014 -0.25663 -0.03058 -0.16989 33 2PX -0.00020 -0.05880 0.01863 0.04090 -0.00944 34 2PY 0.00007 0.02079 -0.02096 0.10679 0.13432 35 2PZ 0.00000 0.00001 -0.00001 0.00000 0.00000 36 3S -0.02015 0.11183 -0.19024 -0.02265 -0.13178 37 3PX 0.00797 -0.00817 -0.00420 0.00494 -0.02433 38 3PY -0.00282 0.00290 -0.00055 0.01536 0.04183 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00338 0.00052 0.00421 -0.00562 -0.00050 41 4YY -0.00333 0.00277 -0.00250 0.00582 0.00864 42 4ZZ -0.00364 -0.01068 0.01286 0.00153 0.00656 43 4XY 0.00003 0.00105 -0.00144 -0.00890 -0.00338 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.40556 -0.09417 0.07850 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-0.00453 -0.00005 -0.00001 0.00000 113 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 11 H 1S 0.22184 112 2S 0.12068 0.17050 113 3PX 0.00000 0.00000 0.00014 114 3PY 0.00000 0.00000 0.00000 0.00052 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 116 12 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 117 2S -0.00090 -0.00453 -0.00003 -0.00002 0.00000 118 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.22184 117 2S 0.12067 0.17047 118 3PX 0.00000 0.00000 0.00049 119 3PY 0.00000 0.00000 0.00000 0.00017 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71314 3 2PX 0.75224 4 2PY 0.75477 5 2PZ 0.56284 6 3S 0.50813 7 3PX 0.19347 8 3PY 0.18566 9 3PZ 0.42622 10 4XX -0.00062 11 4YY -0.00068 12 4ZZ -0.02442 13 4XY 0.01352 14 4XZ 0.00379 15 4YZ 0.00441 16 2 C 1S 1.99192 17 2S 0.71313 18 2PX 0.76087 19 2PY 0.74614 20 2PZ 0.56285 21 3S 0.50815 22 3PX 0.16632 23 3PY 0.21285 24 3PZ 0.42621 25 4XX 0.00031 26 4YY 0.00067 27 4ZZ -0.02442 28 4XY 0.01124 29 4XZ 0.00597 30 4YZ 0.00223 31 3 C 1S 1.99192 32 2S 0.71313 33 2PX 0.74739 34 2PY 0.75963 35 2PZ 0.56284 36 3S 0.50814 37 3PX 0.20894 38 3PY 0.17025 39 3PZ 0.42621 40 4XX 0.00028 41 4YY -0.00002 42 4ZZ -0.02442 43 4XY 0.01196 44 4XZ 0.00254 45 4YZ 0.00566 46 4 C 1S 1.99192 47 2S 0.71314 48 2PX 0.75230 49 2PY 0.75470 50 2PZ 0.56284 51 3S 0.50812 52 3PX 0.19342 53 3PY 0.18571 54 3PZ 0.42622 55 4XX -0.00062 56 4YY -0.00069 57 4ZZ -0.02442 58 4XY 0.01352 59 4XZ 0.00379 60 4YZ 0.00441 61 5 C 1S 1.99192 62 2S 0.71313 63 2PX 0.76090 64 2PY 0.74611 65 2PZ 0.56285 66 3S 0.50815 67 3PX 0.16630 68 3PY 0.21287 69 3PZ 0.42621 70 4XX 0.00031 71 4YY 0.00067 72 4ZZ -0.02442 73 4XY 0.01124 74 4XZ 0.00597 75 4YZ 0.00223 76 6 C 1S 1.99192 77 2S 0.71313 78 2PX 0.74735 79 2PY 0.75967 80 2PZ 0.56284 81 3S 0.50814 82 3PX 0.20897 83 3PY 0.17022 84 3PZ 0.42621 85 4XX 0.00028 86 4YY -0.00002 87 4ZZ -0.02442 88 4XY 0.01196 89 4XZ 0.00254 90 4YZ 0.00566 91 7 H 1S 0.53873 92 2S 0.36397 93 3PX 0.00555 94 3PY 0.00458 95 3PZ 0.00275 96 8 H 1S 0.53873 97 2S 0.36399 98 3PX 0.00215 99 3PY 0.00797 100 3PZ 0.00275 101 9 H 1S 0.53873 102 2S 0.36396 103 3PX 0.00749 104 3PY 0.00264 105 3PZ 0.00275 106 10 H 1S 0.53873 107 2S 0.36397 108 3PX 0.00555 109 3PY 0.00458 110 3PZ 0.00275 111 11 H 1S 0.53873 112 2S 0.36399 113 3PX 0.00216 114 3PY 0.00797 115 3PZ 0.00275 116 12 H 1S 0.53873 117 2S 0.36396 118 3PX 0.00749 119 3PY 0.00264 120 3PZ 0.00275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803149 0.549447 -0.035806 -0.040528 -0.035808 0.549611 2 C 0.549447 4.803199 0.549630 -0.035809 -0.040541 -0.035807 3 C -0.035806 0.549630 4.803182 0.549450 -0.035806 -0.040521 4 C -0.040528 -0.035809 0.549450 4.803143 0.549611 -0.035807 5 C -0.035808 -0.040541 -0.035806 0.549611 4.803195 0.549467 6 C 0.549611 -0.035807 -0.040521 -0.035807 0.549467 4.803185 7 H 0.368556 -0.042251 0.004828 0.000601 0.004829 -0.042257 8 H -0.042254 0.368561 -0.042254 0.004830 0.000601 0.004829 9 H 0.004828 -0.042248 0.368570 -0.042249 0.004829 0.000600 10 H 0.000601 0.004830 -0.042259 0.368557 -0.042251 0.004828 11 H 0.004830 0.000601 0.004829 -0.042254 0.368561 -0.042256 12 H -0.042248 0.004828 0.000600 0.004828 -0.042248 0.368570 7 8 9 10 11 12 1 C 0.368556 -0.042254 0.004828 0.000601 0.004830 -0.042248 2 C -0.042251 0.368561 -0.042248 0.004830 0.000601 0.004828 3 C 0.004828 -0.042254 0.368570 -0.042259 0.004829 0.000600 4 C 0.000601 0.004830 -0.042249 0.368557 -0.042254 0.004828 5 C 0.004829 0.000601 0.004829 -0.042251 0.368561 -0.042248 6 C -0.042257 0.004829 0.000600 0.004828 -0.042256 0.368570 7 H 0.634545 -0.006455 -0.000189 0.000015 -0.000189 -0.006452 8 H -0.006455 0.634558 -0.006456 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006456 0.634509 -0.006452 -0.000189 0.000016 10 H 0.000015 -0.000189 -0.006452 0.634546 -0.006454 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006454 0.634559 -0.006457 12 H -0.006452 -0.000189 0.000016 -0.000189 -0.006457 0.634508 Mulliken charges: 1 1 C -0.084376 2 C -0.084439 3 C -0.084443 4 C -0.084373 5 C -0.084439 6 C -0.084443 7 H 0.084419 8 H 0.084405 9 H 0.084432 10 H 0.084419 11 H 0.084405 12 H 0.084432 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000043 2 C -0.000034 3 C -0.000011 4 C 0.000046 5 C -0.000034 6 C -0.000010 Electronic spatial extent (au): = 458.0698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4718 YY= -31.4736 ZZ= -38.5312 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3537 YY= 2.3519 ZZ= -4.7057 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0024 YYY= -0.0015 ZZZ= -0.0001 XYY= -0.0023 XXY= 0.0015 XXZ= -0.0009 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.6823 YYYY= -270.6700 ZZZZ= -39.8986 XXXY= -0.0022 XXXZ= -0.0006 YYYX= 0.0022 YYYZ= -0.0005 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2236 XXZZ= -60.4115 YYZZ= -60.4066 XXYZ= 0.0007 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 2.032663228339D+02 E-N=-9.439043780034D+02 KE= 2.299468078956D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187923 15.870316 2 O -10.187659 15.875472 3 O -10.187656 15.875471 4 O -10.187106 15.885358 5 O -10.187102 15.885358 6 O -10.186838 15.893476 7 O -0.846774 1.490498 8 O -0.740059 1.605429 9 O -0.740043 1.605417 10 O -0.597411 1.464527 11 O -0.597397 1.464499 12 O -0.517945 0.936831 13 O -0.458217 1.301996 14 O -0.438544 1.446486 15 O -0.416585 1.212084 16 O -0.416552 1.212146 17 O -0.359982 0.932318 18 O -0.339630 1.390296 19 O -0.339597 1.390299 20 O -0.246917 1.117555 21 O -0.246905 1.117571 22 V 0.002667 1.352459 23 V 0.002680 1.352460 24 V 0.091179 0.908932 25 V 0.145161 0.956699 26 V 0.145167 0.956704 27 V 0.161904 1.640304 28 V 0.181873 1.212440 29 V 0.181876 1.212379 30 V 0.190747 1.131395 31 V 0.300726 1.472945 32 V 0.300740 1.472877 33 V 0.318202 1.525581 34 V 0.318227 1.525459 35 V 0.467258 1.458978 36 V 0.526996 1.993610 37 V 0.548346 2.908081 38 V 0.550471 1.681357 39 V 0.561157 1.935995 40 V 0.591845 1.506181 41 V 0.601245 2.488780 42 V 0.601263 2.488859 43 V 0.601536 2.040083 44 V 0.601539 2.040062 45 V 0.624658 1.981528 46 V 0.624678 1.981536 47 V 0.667122 2.203001 48 V 0.667125 2.202982 49 V 0.742514 2.250310 50 V 0.819892 2.601606 51 V 0.819906 2.601614 52 V 0.826326 2.918592 53 V 0.844262 2.381427 54 V 0.844291 2.381492 55 V 0.924692 2.493168 56 V 0.936986 2.434566 57 V 0.937020 2.434692 58 V 0.958461 2.939265 59 V 1.078922 2.075250 60 V 1.078928 2.075306 61 V 1.129585 2.258496 62 V 1.129648 2.258517 63 V 1.201799 2.358484 64 V 1.261739 2.396466 65 V 1.300377 2.363396 66 V 1.406645 2.491281 67 V 1.406687 2.491312 68 V 1.428356 2.555561 69 V 1.428397 2.555601 70 V 1.431612 2.478988 71 V 1.431656 2.479025 72 V 1.750027 2.893985 73 V 1.757845 3.068531 74 V 1.814924 3.088130 75 V 1.882147 2.983739 76 V 1.923749 3.299621 77 V 1.923795 3.299644 78 V 1.969145 3.307653 79 V 1.969161 3.307600 80 V 1.978017 3.022642 81 V 1.978054 3.022680 82 V 2.023839 2.966081 83 V 2.074160 3.347368 84 V 2.074203 3.347378 85 V 2.296517 3.515725 86 V 2.296580 3.515713 87 V 2.356686 3.484751 88 V 2.356716 3.484764 89 V 2.366989 3.251801 90 V 2.411039 3.272248 91 V 2.414944 3.342691 92 V 2.414975 3.342825 93 V 2.443303 3.813919 94 V 2.443326 3.813985 95 V 2.494629 4.091595 96 V 2.494659 4.091597 97 V 2.525979 3.849227 98 V 2.593375 3.753157 99 V 2.600366 3.594333 100 V 2.600402 3.594403 101 V 2.657900 3.926173 102 V 2.771975 3.826415 103 V 2.811495 4.249601 104 V 2.811522 4.249416 105 V 3.049301 4.437307 106 V 3.049351 4.437459 107 V 3.192667 5.013003 108 V 3.235295 4.849033 109 V 3.248157 4.868892 110 V 3.248168 4.868886 111 V 3.394807 4.946406 112 V 3.509234 5.397531 113 V 3.509291 5.397719 114 V 3.952937 5.926627 115 V 4.130496 10.116757 116 V 4.161857 10.149988 117 V 4.161881 10.149959 118 V 4.439047 9.908802 119 V 4.439066 9.908702 120 V 4.830943 10.081113 Total kinetic energy from orbitals= 2.299468078956D+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 opt freq Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99910 -10.04019 2 C 1 S Val( 2S) 0.96398 -0.16542 3 C 1 S Ryd( 3S) 0.00055 1.21877 4 C 1 S Ryd( 4S) 0.00003 4.03387 5 C 1 px Val( 2p) 1.14231 -0.04035 6 C 1 px Ryd( 3p) 0.00485 0.94511 7 C 1 py Val( 2p) 1.12136 -0.03737 8 C 1 py Ryd( 3p) 0.00471 0.87836 9 C 1 pz Val( 2p) 0.99845 -0.09664 10 C 1 pz Ryd( 3p) 0.00061 0.62618 11 C 1 dxy Ryd( 3d) 0.00075 2.58169 12 C 1 dxz Ryd( 3d) 0.00039 1.92608 13 C 1 dyz Ryd( 3d) 0.00042 1.93333 14 C 1 dx2y2 Ryd( 3d) 0.00061 2.46021 15 C 1 dz2 Ryd( 3d) 0.00037 2.35779 16 C 2 S Cor( 1S) 1.99910 -10.04018 17 C 2 S Val( 2S) 0.96397 -0.16542 18 C 2 S Ryd( 3S) 0.00055 1.21871 19 C 2 S Ryd( 4S) 0.00003 4.03393 20 C 2 px Val( 2p) 1.06893 -0.02991 21 C 2 px Ryd( 3p) 0.00438 0.71174 22 C 2 py Val( 2p) 1.19477 -0.04781 23 C 2 py Ryd( 3p) 0.00519 1.11178 24 C 2 pz Val( 2p) 0.99846 -0.09664 25 C 2 pz Ryd( 3p) 0.00061 0.62619 26 C 2 dxy Ryd( 3d) 0.00063 2.47347 27 C 2 dxz Ryd( 3d) 0.00051 1.95108 28 C 2 dyz Ryd( 3d) 0.00031 1.90833 29 C 2 dx2y2 Ryd( 3d) 0.00074 2.56845 30 C 2 dz2 Ryd( 3d) 0.00037 2.35776 31 C 3 S Cor( 1S) 1.99910 -10.04018 32 C 3 S Val( 2S) 0.96397 -0.16541 33 C 3 S Ryd( 3S) 0.00055 1.21889 34 C 3 S Ryd( 4S) 0.00003 4.03373 35 C 3 px Val( 2p) 1.18427 -0.04631 36 C 3 px Ryd( 3p) 0.00512 1.07830 37 C 3 py Val( 2p) 1.07944 -0.03142 38 C 3 py Ryd( 3p) 0.00444 0.74513 39 C 3 pz Val( 2p) 0.99845 -0.09664 40 C 3 pz Ryd( 3p) 0.00061 0.62618 41 C 3 dxy Ryd( 3d) 0.00067 2.50762 42 C 3 dxz Ryd( 3d) 0.00032 1.91196 43 C 3 dyz Ryd( 3d) 0.00049 1.94747 44 C 3 dx2y2 Ryd( 3d) 0.00070 2.53432 45 C 3 dz2 Ryd( 3d) 0.00037 2.35781 46 C 4 S Cor( 1S) 1.99910 -10.04019 47 C 4 S Val( 2S) 0.96398 -0.16542 48 C 4 S Ryd( 3S) 0.00055 1.21878 49 C 4 S Ryd( 4S) 0.00003 4.03385 50 C 4 px Val( 2p) 1.14240 -0.04036 51 C 4 px Ryd( 3p) 0.00485 0.94524 52 C 4 py Val( 2p) 1.12128 -0.03736 53 C 4 py Ryd( 3p) 0.00471 0.87823 54 C 4 pz Val( 2p) 0.99845 -0.09664 55 C 4 pz Ryd( 3p) 0.00061 0.62618 56 C 4 dxy Ryd( 3d) 0.00075 2.58166 57 C 4 dxz Ryd( 3d) 0.00039 1.92619 58 C 4 dyz Ryd( 3d) 0.00042 1.93322 59 C 4 dx2y2 Ryd( 3d) 0.00061 2.46025 60 C 4 dz2 Ryd( 3d) 0.00037 2.35780 61 C 5 S Cor( 1S) 1.99910 -10.04018 62 C 5 S Val( 2S) 0.96397 -0.16541 63 C 5 S Ryd( 3S) 0.00055 1.21872 64 C 5 S Ryd( 4S) 0.00003 4.03391 65 C 5 px Val( 2p) 1.06897 -0.02992 66 C 5 px Ryd( 3p) 0.00438 0.71178 67 C 5 py Val( 2p) 1.19474 -0.04781 68 C 5 py Ryd( 3p) 0.00519 1.11174 69 C 5 pz Val( 2p) 0.99846 -0.09664 70 C 5 pz Ryd( 3p) 0.00061 0.62619 71 C 5 dxy Ryd( 3d) 0.00063 2.47355 72 C 5 dxz Ryd( 3d) 0.00051 1.95113 73 C 5 dyz Ryd( 3d) 0.00031 1.90829 74 C 5 dx2y2 Ryd( 3d) 0.00074 2.56838 75 C 5 dz2 Ryd( 3d) 0.00037 2.35776 76 C 6 S Cor( 1S) 1.99910 -10.04019 77 C 6 S Val( 2S) 0.96397 -0.16542 78 C 6 S Ryd( 3S) 0.00055 1.21889 79 C 6 S Ryd( 4S) 0.00003 4.03374 80 C 6 px Val( 2p) 1.18421 -0.04631 81 C 6 px Ryd( 3p) 0.00512 1.07822 82 C 6 py Val( 2p) 1.07949 -0.03142 83 C 6 py Ryd( 3p) 0.00444 0.74521 84 C 6 pz Val( 2p) 0.99845 -0.09664 85 C 6 pz Ryd( 3p) 0.00061 0.62618 86 C 6 dxy Ryd( 3d) 0.00067 2.50773 87 C 6 dxz Ryd( 3d) 0.00032 1.91189 88 C 6 dyz Ryd( 3d) 0.00049 1.94754 89 C 6 dx2y2 Ryd( 3d) 0.00070 2.53420 90 C 6 dz2 Ryd( 3d) 0.00037 2.35781 91 H 7 S Val( 1S) 0.76003 0.09829 92 H 7 S Ryd( 2S) 0.00083 0.57219 93 H 7 px Ryd( 2p) 0.00027 2.82329 94 H 7 py Ryd( 2p) 0.00021 2.74709 95 H 7 pz Ryd( 2p) 0.00012 2.23655 96 H 8 S Val( 1S) 0.76003 0.09827 97 H 8 S Ryd( 2S) 0.00083 0.57222 98 H 8 px Ryd( 2p) 0.00007 2.55691 99 H 8 py Ryd( 2p) 0.00041 3.01346 100 H 8 pz Ryd( 2p) 0.00012 2.23655 101 H 9 S Val( 1S) 0.76002 0.09829 102 H 9 S Ryd( 2S) 0.00083 0.57218 103 H 9 px Ryd( 2p) 0.00038 2.97533 104 H 9 py Ryd( 2p) 0.00010 2.59507 105 H 9 pz Ryd( 2p) 0.00012 2.23655 106 H 10 S Val( 1S) 0.76003 0.09829 107 H 10 S Ryd( 2S) 0.00083 0.57218 108 H 10 px Ryd( 2p) 0.00027 2.82342 109 H 10 py Ryd( 2p) 0.00021 2.74698 110 H 10 pz Ryd( 2p) 0.00012 2.23656 111 H 11 S Val( 1S) 0.76003 0.09828 112 H 11 S Ryd( 2S) 0.00083 0.57222 113 H 11 px Ryd( 2p) 0.00007 2.55695 114 H 11 py Ryd( 2p) 0.00041 3.01343 115 H 11 pz Ryd( 2p) 0.00012 2.23655 116 H 12 S Val( 1S) 0.76002 0.09829 117 H 12 S Ryd( 2S) 0.00083 0.57218 118 H 12 px Ryd( 2p) 0.00038 2.97524 119 H 12 py Ryd( 2p) 0.00010 2.59514 120 H 12 pz Ryd( 2p) 0.00012 2.23655 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23852 1.99910 4.22611 0.01331 6.23852 C 2 -0.23855 1.99910 4.22613 0.01331 6.23855 C 3 -0.23854 1.99910 4.22613 0.01331 6.23854 C 4 -0.23852 1.99910 4.22611 0.01331 6.23852 C 5 -0.23855 1.99910 4.22613 0.01331 6.23855 C 6 -0.23854 1.99910 4.22613 0.01331 6.23854 H 7 0.23854 0.00000 0.76003 0.00144 0.76146 H 8 0.23853 0.00000 0.76003 0.00144 0.76147 H 9 0.23854 0.00000 0.76002 0.00144 0.76146 H 10 0.23854 0.00000 0.76003 0.00144 0.76146 H 11 0.23853 0.00000 0.76003 0.00144 0.76147 H 12 0.23854 0.00000 0.76002 0.00144 0.76146 ======================================================================= * 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 38.77568 3.22432 6 12 0 3 3 3 0.44 2(2) 1.90 38.77568 3.22432 6 12 0 3 3 3 0.44 3(1) 1.80 38.77568 3.22432 6 12 0 3 3 3 0.44 4(2) 1.80 38.77568 3.22432 6 12 0 3 3 3 0.44 5(1) 1.70 38.77568 3.22432 6 12 0 3 3 3 0.44 6(2) 1.70 38.77568 3.22432 6 12 0 3 3 3 0.44 7(1) 1.60 40.77475 1.22525 6 15 0 0 0 3 0.44 8(2) 1.60 40.10804 1.89196 6 14 0 1 1 3 0.44 9(3) 1.60 40.77475 1.22525 6 15 0 0 0 3 0.44 10(1) 1.50 40.77475 1.22525 6 15 0 0 0 3 0.44 11(2) 1.50 40.10804 1.89196 6 14 0 1 1 3 0.44 12(3) 1.50 40.77475 1.22525 6 15 0 0 0 3 0.44 13(1) 1.60 40.77475 1.22525 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 28.78011 ( 95.934% of 30) ================== ============================ Total Lewis 40.77475 ( 97.083% of 42) ----------------------------------------------------- Valence non-Lewis 1.16530 ( 2.775% of 42) Rydberg non-Lewis 0.05995 ( 0.143% of 42) ================== ============================ Total non-Lewis 1.22525 ( 2.917% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98096) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.7508 0.0048 -0.2875 -0.0354 0.0001 0.0000 -0.0092 0.0000 0.0000 0.0138 -0.0109 ( 50.00%) 0.7071* C 2 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 -0.7645 -0.0260 0.2488 -0.0245 0.0000 0.0000 -0.0116 0.0000 0.0000 0.0119 -0.0109 2. (1.98097) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.1669 -0.0342 0.7864 0.0103 0.0000 0.0000 -0.0045 0.0000 0.0000 -0.0160 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.1263 -0.0282 -0.7940 -0.0219 0.0000 0.0000 -0.0073 0.0000 0.0000 -0.0149 -0.0109 3. (1.66532) 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 -0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0066 0.0183 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 -0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0128 -0.0147 0.0000 0.0000 4. (1.98305) BD ( 1) C 1 - H 7 ( 62.04%) 0.7876* C 1 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.6377 -0.0111 0.5450 -0.0095 0.0000 0.0000 -0.0164 0.0000 0.0000 -0.0026 0.0105 ( 37.96%) 0.6161* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0173 -0.0148 0.0000 5. (1.98098) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.21%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.6244 0.0331 0.5064 -0.0135 0.0000 0.0000 0.0165 0.0000 0.0000 0.0011 -0.0109 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.5977 0.0082 -0.5377 -0.0348 0.0001 0.0000 0.0161 0.0000 0.0000 0.0041 -0.0109 6. (1.66534) 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 0.0064 0.0184 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 0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0192 -0.0034 0.0000 0.0000 7. (1.98305) BD ( 1) C 2 - H 8 ( 62.04%) 0.7876* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 -0.1529 0.0027 0.8248 -0.0144 0.0000 0.0000 0.0060 0.0000 0.0000 0.0155 0.0105 ( 37.96%) 0.6161* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0042 -0.0224 0.0000 8. (1.98096) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 -0.1264 0.0282 0.7940 0.0218 0.0000 0.0000 -0.0073 0.0000 0.0000 -0.0149 -0.0109 ( 50.00%) 0.7071* C 4 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.1669 0.0342 -0.7865 -0.0103 0.0000 0.0000 -0.0045 0.0000 0.0000 -0.0160 -0.0109 9. (1.98305) BD ( 1) C 3 - H 9 ( 62.04%) 0.7876* C 3 s( 29.58%)p 2.38( 70.38%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.7908 -0.0138 -0.2798 0.0049 -0.0001 0.0000 -0.0105 0.0000 0.0000 0.0129 -0.0105 ( 37.96%) 0.6161* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0215 0.0076 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 0.5933 -0.0079 0.0006 -0.7508 -0.0048 0.2875 0.0354 0.0001 0.0000 -0.0092 0.0000 0.0000 0.0138 -0.0109 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.7645 0.0260 -0.2487 0.0245 0.0000 0.0000 -0.0116 0.0000 0.0000 0.0119 -0.0109 11. (1.66533) 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 -0.0001 0.0000 0.9997 -0.0133 0.0000 -0.0191 -0.0037 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 0.0125 -0.0149 0.0000 0.0000 12. (1.98305) BD ( 1) C 4 - H 10 ( 62.04%) 0.7876* C 4 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.6378 -0.0111 0.5449 -0.0095 0.0000 0.0000 0.0164 0.0000 0.0000 0.0026 -0.0105 ( 37.96%) 0.6161* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0173 -0.0148 0.0000 13. (1.98096) 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 -0.0078 0.0006 -0.6244 -0.0330 -0.5064 0.0135 -0.0001 0.0000 0.0165 0.0000 0.0000 0.0011 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.5978 -0.0082 0.5377 0.0347 0.0001 0.0000 0.0161 0.0000 0.0000 0.0041 -0.0109 14. (1.98305) BD ( 1) C 5 - H 11 ( 62.04%) 0.7876* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 -0.1531 0.0027 0.8248 -0.0143 0.0000 0.0000 -0.0060 0.0000 0.0000 -0.0155 -0.0105 ( 37.96%) 0.6161* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0042 -0.0224 0.0000 15. (1.98305) BD ( 1) C 6 - H 12 ( 62.04%) 0.7876* C 6 s( 29.58%)p 2.38( 70.38%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.7907 -0.0138 -0.2800 0.0049 0.0000 0.0000 0.0105 0.0000 0.0000 -0.0129 0.0105 ( 37.96%) 0.6161* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0215 0.0076 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. (0.00483) RY*( 1) C 1 s( 0.43%)p99.99( 92.53%)d16.27( 7.04%) 0.0000 -0.0135 0.0633 0.0115 -0.0229 -0.7308 -0.0196 -0.6247 0.0000 0.0000 -0.2603 0.0000 0.0000 -0.0411 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 -0.0001 0.0000 0.0256 -0.6440 -0.0300 0.7535 0.0000 -0.0002 -0.0199 0.0000 0.0000 0.1246 0.0000 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.61%)d61.22( 98.39%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1265 0.0001 0.6097 -0.7824 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 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0081 0.9339 0.0000 0.3391 0.1134 0.0000 0.0000 26. (0.00023) RY*( 5) C 1 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1067 0.0152 0.0130 0.0130 0.0111 0.0000 0.0000 0.1765 -0.0002 0.0002 0.0287 0.0359 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 28. (0.00005) RY*( 7) C 1 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 29. (0.00001) RY*( 8) C 1 s( 6.73%)p 1.06( 7.12%)d12.80( 86.15%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 31. (0.00001) RY*(10) C 1 s( 41.16%)p 0.00( 0.03%)d 1.43( 58.81%) 32. (0.00483) RY*( 1) C 2 s( 0.43%)p99.99( 92.53%)d16.25( 7.03%) 0.0000 -0.0135 0.0633 0.0116 0.0055 0.1751 -0.0296 -0.9454 0.0000 -0.0001 0.0945 0.0000 0.0000 0.2459 0.0306 33. (0.00273) RY*( 2) C 2 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0002 0.0000 0.0388 -0.9746 0.0072 -0.1806 0.0000 0.0001 0.1177 0.0000 0.0000 -0.0454 0.0000 34. (0.00061) RY*( 3) C 2 s( 0.00%)p 1.00( 1.61%)d61.09( 98.39%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1266 -0.0001 -0.9661 -0.2247 0.0000 0.0000 35. (0.00040) RY*( 4) C 2 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0081 0.9338 0.0000 -0.1924 0.3015 0.0000 -0.0001 36. (0.00023) RY*( 5) C 2 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1068 -0.0036 -0.0029 0.0197 0.0169 0.0000 -0.0001 -0.0645 0.0002 -0.0001 -0.1667 0.0360 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 1.64%)d60.08( 98.36%) 38. (0.00005) RY*( 7) C 2 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 39. (0.00001) RY*( 8) C 2 s( 6.72%)p 1.06( 7.12%)d12.82( 86.16%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 41. (0.00001) RY*(10) C 2 s( 41.15%)p 0.00( 0.03%)d 1.43( 58.82%) 42. (0.00483) RY*( 1) C 3 s( 0.43%)p99.99( 92.53%)d16.31( 7.04%) 0.0000 -0.0135 0.0632 0.0115 0.0284 0.9064 -0.0101 -0.3206 0.0000 0.0000 0.1658 0.0000 0.0000 -0.2048 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 0.0003 0.0000 -0.0132 0.3305 -0.0372 0.9345 0.0000 -0.0001 0.0980 0.0000 0.0000 0.0795 0.0000 44. (0.00061) RY*( 3) C 3 s( 0.00%)p 1.00( 1.61%)d61.12( 98.39%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1266 -0.0001 -0.3727 -0.9192 0.0000 0.0000 45. (0.00040) RY*( 4) C 3 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0081 -0.9338 0.0000 0.2677 -0.2371 0.0000 -0.0001 46. (0.00023) RY*( 5) C 3 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1068 -0.0189 -0.0161 0.0067 0.0053 0.0000 0.0001 -0.1127 0.0000 0.0002 0.1389 0.0359 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.64%)d60.10( 98.36%) 48. (0.00005) RY*( 7) C 3 s( 55.11%)p 0.01( 0.29%)d 0.81( 44.59%) 49. (0.00001) RY*( 8) C 3 s( 15.13%)p 0.43( 6.50%)d 5.18( 78.37%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 51. (0.00001) RY*(10) C 3 s( 32.75%)p 0.02( 0.65%)d 2.03( 66.60%) 52. (0.00483) RY*( 1) C 4 s( 0.43%)p99.99( 92.53%)d16.28( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0229 0.7311 0.0196 0.6244 0.0000 0.0000 -0.2603 0.0000 0.0000 -0.0411 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 0.0003 0.0000 -0.0256 0.6438 0.0300 -0.7537 0.0000 -0.0002 -0.0196 0.0000 0.0000 0.1246 0.0000 54. (0.00061) RY*( 3) C 4 s( 0.00%)p 1.00( 1.60%)d61.33( 98.40%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1264 0.0001 -0.6775 0.7245 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 -0.0001 0.0000 0.0001 -0.0081 -0.9339 0.0000 0.1650 0.3171 0.0001 0.0000 56. (0.00023) RY*( 5) C 4 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1067 -0.0152 -0.0132 -0.0130 -0.0108 0.0000 -0.0001 0.1767 0.0002 -0.0002 0.0278 0.0359 57. (0.00010) RY*( 6) C 4 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 58. (0.00005) RY*( 7) C 4 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 59. (0.00001) RY*( 8) C 4 s( 6.80%)p 1.05( 7.12%)d12.67( 86.09%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 61. (0.00001) RY*(10) C 4 s( 41.10%)p 0.00( 0.03%)d 1.43( 58.87%) 62. (0.00483) RY*( 1) C 5 s( 0.43%)p99.99( 92.53%)d16.25( 7.03%) 0.0000 -0.0135 0.0633 0.0116 -0.0055 -0.1755 0.0296 0.9453 0.0000 0.0000 0.0945 0.0000 0.0000 0.2459 0.0306 63. (0.00273) RY*( 2) C 5 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0002 0.0000 0.0388 -0.9746 0.0072 -0.1809 0.0000 -0.0001 -0.1178 0.0000 0.0000 0.0451 0.0000 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.60%)d61.61( 98.40%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1261 -0.0001 0.9825 0.1370 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 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0081 0.9339 0.0000 -0.0709 -0.3503 0.0000 -0.0001 66. (0.00023) RY*( 5) C 5 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1068 0.0037 0.0032 -0.0197 -0.0168 0.0000 -0.0001 -0.0636 -0.0001 0.0000 -0.1671 0.0360 67. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.64%)d60.08( 98.36%) 68. (0.00005) RY*( 7) C 5 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 69. (0.00001) RY*( 8) C 5 s( 6.72%)p 1.06( 7.12%)d12.82( 86.16%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 71. (0.00001) RY*(10) C 5 s( 41.15%)p 0.00( 0.03%)d 1.43( 58.82%) 72. (0.00483) RY*( 1) C 6 s( 0.43%)p99.99( 92.53%)d16.31( 7.04%) 0.0000 -0.0135 0.0632 0.0115 -0.0284 -0.9063 0.0100 0.3210 0.0000 0.0000 0.1658 0.0000 0.0000 -0.2048 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 0.0001 0.0000 -0.0132 0.3309 -0.0372 0.9344 0.0000 0.0001 -0.0981 0.0000 0.0000 -0.0793 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.60%)d61.54( 98.40%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1262 -0.0001 0.2887 0.9490 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 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0081 0.9339 0.0000 0.3571 0.0155 0.0000 0.0001 76. (0.00023) RY*( 5) C 6 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1068 0.0188 0.0160 -0.0067 -0.0057 0.0000 0.0000 -0.1119 0.0000 -0.0001 0.1395 0.0359 77. (0.00010) RY*( 6) C 6 s( 0.00%)p 1.00( 1.64%)d60.10( 98.36%) 78. (0.00005) RY*( 7) C 6 s( 55.11%)p 0.01( 0.29%)d 0.81( 44.60%) 79. (0.00001) RY*( 8) C 6 s( 15.13%)p 0.43( 6.50%)d 5.18( 78.37%) 80. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 81. (0.00001) RY*(10) C 6 s( 32.75%)p 0.02( 0.65%)d 2.03( 66.60%) 82. (0.00083) RY*( 1) H 7 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0060 0.0051 0.0000 83. (0.00012) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 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. (0.00083) RY*( 1) H 8 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0015 0.0078 0.0000 87. (0.00012) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 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 -0.0075 0.0027 -0.0001 91. (0.00012) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0001 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 -0.0060 -0.0052 0.0000 95. (0.00012) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 -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. (0.00083) RY*( 1) H 11 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0014 -0.0078 0.0000 99. (0.00012) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 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 0.0075 -0.0026 0.0000 103. (0.00012) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 -0.0001 1.0000 104. (0.00006) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 105. (0.00001) RY*( 4) H 12 s( 0.06%)p99.99( 99.94%) 106. (0.01576) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.7508 0.0048 -0.2875 -0.0354 0.0001 0.0000 -0.0092 0.0000 0.0000 0.0138 -0.0109 ( 50.00%) -0.7071* C 2 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 -0.7645 -0.0260 0.2488 -0.0245 0.0000 0.0000 -0.0116 0.0000 0.0000 0.0119 -0.0109 107. (0.01576) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.1669 -0.0342 0.7864 0.0103 0.0000 0.0000 -0.0045 0.0000 0.0000 -0.0160 -0.0109 ( 50.00%) -0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.1263 -0.0282 -0.7940 -0.0219 0.0000 0.0000 -0.0073 0.0000 0.0000 -0.0149 -0.0109 108. (0.33241) 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 -0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0066 0.0183 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 -0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0128 -0.0147 0.0000 0.0000 109. (0.01225) BD*( 1) C 1 - H 7 ( 37.96%) 0.6161* C 1 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.6377 0.0111 -0.5450 0.0095 0.0000 0.0000 0.0164 0.0000 0.0000 0.0026 -0.0105 ( 62.04%) -0.7876* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0173 0.0148 0.0000 110. (0.01576) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.21%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5933 0.0079 -0.0006 -0.6244 -0.0331 -0.5064 0.0135 0.0000 0.0000 -0.0165 0.0000 0.0000 -0.0011 0.0109 ( 50.00%) -0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5933 0.0079 -0.0006 0.5977 -0.0082 0.5377 0.0348 -0.0001 0.0000 -0.0161 0.0000 0.0000 -0.0041 0.0109 111. (0.33240) 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 -0.0064 -0.0184 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 -0.0001 0.0000 0.0000 0.0000 -0.9997 0.0133 0.0000 0.0192 0.0034 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 0.1529 -0.0027 -0.8248 0.0144 0.0000 0.0000 -0.0060 0.0000 0.0000 -0.0155 -0.0105 ( 62.04%) -0.7876* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0042 0.0224 0.0000 113. (0.01577) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 0.1264 -0.0282 -0.7940 -0.0218 0.0000 0.0000 0.0073 0.0000 0.0000 0.0149 0.0109 ( 50.00%) -0.7071* C 4 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 -0.1669 -0.0342 0.7865 0.0103 0.0000 0.0000 0.0045 0.0000 0.0000 0.0160 0.0109 114. (0.01225) BD*( 1) C 3 - H 9 ( 37.96%) 0.6161* C 3 s( 29.58%)p 2.38( 70.38%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 -0.7908 0.0138 0.2798 -0.0049 0.0001 0.0000 0.0105 0.0000 0.0000 -0.0129 0.0105 ( 62.04%) -0.7876* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0215 -0.0076 0.0000 115. (0.01576) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.7508 -0.0048 0.2875 0.0354 0.0001 0.0000 -0.0092 0.0000 0.0000 0.0138 -0.0109 ( 50.00%) -0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.7645 0.0260 -0.2487 0.0245 0.0000 0.0000 -0.0116 0.0000 0.0000 0.0119 -0.0109 116. (0.33241) 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 -0.0001 0.0000 0.9997 -0.0133 0.0000 -0.0191 -0.0037 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 0.0125 -0.0149 0.0000 0.0000 117. (0.01225) BD*( 1) C 4 - H 10 ( 37.96%) 0.6161* C 4 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 -0.6378 0.0111 -0.5449 0.0095 0.0000 0.0000 -0.0164 0.0000 0.0000 -0.0026 0.0105 ( 62.04%) -0.7876* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0173 0.0148 0.0000 118. (0.01576) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 0.6244 0.0330 0.5064 -0.0135 0.0001 0.0000 -0.0165 0.0000 0.0000 -0.0011 0.0109 ( 50.00%) -0.7071* C 6 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 -0.5978 0.0082 -0.5377 -0.0347 -0.0001 0.0000 -0.0161 0.0000 0.0000 -0.0041 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 0.1531 -0.0027 -0.8248 0.0143 0.0000 0.0000 0.0060 0.0000 0.0000 0.0155 0.0105 ( 62.04%) -0.7876* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0042 0.0224 0.0000 120. (0.01225) BD*( 1) C 6 - H 12 ( 37.96%) 0.6161* C 6 s( 29.58%)p 2.38( 70.38%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.7907 0.0138 0.2800 -0.0049 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0129 -0.0105 ( 62.04%) -0.7876* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0215 -0.0076 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 90.0 340.5 90.0 336.9 3.6 90.0 164.2 3.6 2. BD ( 1) C 1 - C 6 90.0 100.5 90.0 104.2 3.7 90.0 276.9 3.7 3. BD ( 2) C 1 - C 6 90.0 100.5 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 40.5 90.0 36.9 3.6 90.0 224.2 3.7 6. BD ( 2) C 2 - C 3 90.0 40.5 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 100.5 90.0 96.9 3.7 90.0 284.2 3.7 10. BD ( 1) C 4 - C 5 90.0 160.5 90.0 156.9 3.7 90.0 344.2 3.6 11. BD ( 2) C 4 - C 5 90.0 160.5 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 220.5 90.0 216.9 3.6 90.0 44.2 3.7 108. BD*( 2) C 1 - C 6 90.0 100.5 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 40.5 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 160.5 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 42. RY*( 1) C 3 0.71 1.96 0.034 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 1.41 1.40 0.040 1. BD ( 1) C 1 - C 2 / 72. RY*( 1) C 6 0.72 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 2.50 1.27 0.050 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.033 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 2.50 1.27 0.050 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 8 1.13 1.17 0.033 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 9 2.32 1.17 0.047 1. BD ( 1) C 1 - C 2 /120. BD*( 1) C 6 - H 12 2.32 1.17 0.047 2. BD ( 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 2.50 1.27 0.050 2. BD ( 1) C 1 - C 6 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.033 2. BD ( 1) C 1 - C 6 /112. BD*( 1) C 2 - H 8 2.31 1.17 0.046 2. BD ( 1) C 1 - C 6 /118. BD*( 1) C 5 - C 6 2.50 1.27 0.050 2. BD ( 1) C 1 - C 6 /119. BD*( 1) C 5 - H 11 2.31 1.17 0.046 2. BD ( 1) C 1 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.033 3. BD ( 2) C 1 - C 6 / 35. RY*( 4) C 2 1.48 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 2.50 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 0.033 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 2.50 1.27 0.050 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.033 5. BD ( 1) C 2 - C 3 /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 3.57 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 2.50 1.27 0.050 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 8 2.32 1.17 0.047 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.033 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 2.50 1.27 0.050 8. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - H 10 1.13 1.17 0.033 8. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 11 2.32 1.17 0.047 9. BD ( 1) C 3 - H 9 / 32. RY*( 1) C 2 1.11 1.79 0.040 9. BD ( 1) C 3 - H 9 / 52. RY*( 1) C 4 1.11 1.79 0.040 9. BD ( 1) C 3 - H 9 /106. BD*( 1) C 1 - C 2 3.57 1.10 0.056 9. BD ( 1) C 3 - H 9 /110. BD*( 1) C 2 - C 3 0.78 1.10 0.026 9. BD ( 1) C 3 - H 9 /113. BD*( 1) C 3 - C 4 0.78 1.10 0.026 9. BD ( 1) C 3 - H 9 /115. BD*( 1) C 4 - C 5 3.56 1.10 0.056 10. BD ( 1) C 4 - C 5 / 42. RY*( 1) C 3 0.72 1.96 0.034 10. BD ( 1) C 4 - C 5 / 43. RY*( 2) C 3 1.41 1.40 0.040 10. BD ( 1) C 4 - C 5 / 72. RY*( 1) C 6 0.72 1.96 0.034 10. BD ( 1) C 4 - C 5 / 73. RY*( 2) C 6 1.41 1.40 0.040 10. BD ( 1) C 4 - C 5 /113. BD*( 1) C 3 - C 4 2.50 1.27 0.050 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 9 2.31 1.17 0.046 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 10 1.13 1.17 0.033 10. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - C 6 2.50 1.27 0.050 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.033 10. BD ( 1) C 4 - C 5 /120. BD*( 1) C 6 - H 12 2.31 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 3.57 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 0.71 1.96 0.034 13. BD ( 1) C 5 - C 6 / 53. RY*( 2) C 4 1.41 1.40 0.040 13. BD ( 1) C 5 - C 6 /107. BD*( 1) C 1 - C 6 2.50 1.27 0.050 13. BD ( 1) C 5 - C 6 /109. BD*( 1) C 1 - H 7 2.32 1.17 0.047 13. BD ( 1) C 5 - C 6 /115. BD*( 1) C 4 - C 5 2.50 1.27 0.050 13. BD ( 1) C 5 - C 6 /117. BD*( 1) C 4 - H 10 2.32 1.17 0.047 13. BD ( 1) C 5 - C 6 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.033 13. BD ( 1) C 5 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.033 14. BD ( 1) C 5 - H 11 / 52. RY*( 1) C 4 1.11 1.79 0.040 14. BD ( 1) C 5 - H 11 / 72. RY*( 1) C 6 1.11 1.79 0.040 14. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 6 3.56 1.10 0.056 14. BD ( 1) C 5 - H 11 /113. BD*( 1) C 3 - C 4 3.57 1.10 0.056 14. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 0.78 1.10 0.026 14. BD ( 1) C 5 - H 11 /118. BD*( 1) C 5 - C 6 0.78 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 0.67 10.53 0.075 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.62 10.76 0.118 17. CR ( 1) C 2 / 43. RY*( 2) C 3 1.62 10.76 0.118 17. CR ( 1) C 2 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.078 17. CR ( 1) C 2 /109. BD*( 1) C 1 - H 7 0.66 10.53 0.075 17. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.078 17. CR ( 1) C 2 /114. BD*( 1) C 3 - H 9 0.67 10.53 0.075 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.62 10.76 0.118 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.62 10.76 0.118 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 18. CR ( 1) C 3 /112. BD*( 1) C 2 - H 8 0.67 10.53 0.075 18. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 18. CR ( 1) C 3 /117. BD*( 1) C 4 - H 10 0.66 10.53 0.075 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.62 10.76 0.118 19. CR ( 1) C 4 / 63. RY*( 2) C 5 1.62 10.76 0.118 19. CR ( 1) C 4 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 19. CR ( 1) C 4 /114. BD*( 1) C 3 - H 9 0.66 10.53 0.075 19. CR ( 1) C 4 /118. BD*( 1) C 5 - C 6 0.72 10.63 0.078 19. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.67 10.53 0.075 20. CR ( 1) C 5 / 53. RY*( 2) C 4 1.62 10.76 0.118 20. CR ( 1) C 5 / 73. RY*( 2) C 6 1.62 10.76 0.118 20. CR ( 1) C 5 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.078 20. CR ( 1) C 5 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.078 20. CR ( 1) C 5 /117. BD*( 1) C 4 - H 10 0.67 10.53 0.075 20. CR ( 1) C 5 /120. BD*( 1) C 6 - H 12 0.66 10.53 0.075 21. CR ( 1) C 6 / 23. RY*( 2) C 1 1.62 10.76 0.118 21. CR ( 1) C 6 / 63. RY*( 2) C 5 1.62 10.76 0.118 21. CR ( 1) C 6 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 21. CR ( 1) C 6 /109. BD*( 1) C 1 - H 7 0.67 10.53 0.075 21. CR ( 1) C 6 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 21. CR ( 1) C 6 /119. BD*( 1) C 5 - H 11 0.66 10.53 0.075 108. BD*( 2) C 1 - C 6 / 25. RY*( 4) C 1 1.70 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 1.98096 -0.68184 110(g),107(g),120(v),114(v) 43(v),73(v),109(g),112(g) 72(v),42(v) 2. BD ( 1) C 1 - C 6 1.98097 -0.68199 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 1.66532 -0.23794 116(v),111(v),35(v),65(v) 4. BD ( 1) C 1 - H 7 1.98305 -0.51236 118(v),110(v),72(v),32(v) 107(g),106(g) 5. BD ( 1) C 2 - C 3 1.98098 -0.68202 106(g),113(g),117(v),109(v) 23(v),53(v),114(g),112(g) 52(v),22(v) 6. BD ( 2) C 2 - C 3 1.66534 -0.23795 116(v),108(v),25(v),55(v) 7. BD ( 1) C 2 - H 8 1.98305 -0.51233 113(v),107(v),42(v),22(v) 110(g),106(g) 8. BD ( 1) C 3 - C 4 1.98096 -0.68183 110(g),115(g),112(v),119(v) 33(v),63(v),114(g),117(g) 62(v),32(v) 9. BD ( 1) C 3 - H 9 1.98305 -0.51236 106(v),115(v),32(v),52(v) 110(g),113(g) 10. BD ( 1) C 4 - C 5 1.98098 -0.68200 118(g),113(g),114(v),120(v) 73(v),43(v),117(g),119(g) 42(v),72(v) 11. BD ( 2) C 4 - C 5 1.66533 -0.23794 108(v),111(v),45(v),75(v) 12. BD ( 1) C 4 - H 10 1.98305 -0.51236 118(v),110(v),62(v),42(v) 115(g),113(g) 13. BD ( 1) C 5 - C 6 1.98096 -0.68186 115(g),107(g),109(v),117(v) 53(v),23(v),119(g),120(g) 22(v),52(v) 14. BD ( 1) C 5 - H 11 1.98305 -0.51233 113(v),107(v),52(v),72(v) 115(g),118(g) 15. BD ( 1) C 6 - H 12 1.98305 -0.51236 106(v),115(v),22(v),62(v) 107(g),118(g) 16. CR ( 1) C 1 1.99911 -10.04057 73(v),33(v),110(v),118(v) 120(v),112(v) 17. CR ( 1) C 2 1.99911 -10.04056 43(v),23(v),113(v),107(v) 114(v),109(v) 18. CR ( 1) C 3 1.99911 -10.04056 33(v),53(v),106(v),115(v) 112(v),117(v) 19. CR ( 1) C 4 1.99911 -10.04057 63(v),43(v),118(v),110(v) 119(v),114(v) 20. CR ( 1) C 5 1.99911 -10.04056 53(v),73(v),113(v),107(v) 117(v),120(v) 21. CR ( 1) C 6 1.99911 -10.04056 23(v),63(v),115(v),106(v) 109(v),119(v) 22. RY*( 1) C 1 0.00483 1.27869 23. RY*( 2) C 1 0.00273 0.71506 24. RY*( 3) C 1 0.00061 1.93050 25. RY*( 4) C 1 0.00040 0.76550 26. RY*( 5) C 1 0.00023 1.11039 27. RY*( 6) C 1 0.00010 2.42555 28. RY*( 7) C 1 0.00005 3.50291 29. RY*( 8) C 1 0.00001 2.43640 30. RY*( 9) C 1 0.00000 1.79044 31. RY*( 10) C 1 0.00001 2.98782 32. RY*( 1) C 2 0.00483 1.27868 33. RY*( 2) C 2 0.00273 0.71513 34. RY*( 3) C 2 0.00061 1.93049 35. RY*( 4) C 2 0.00040 0.76559 36. RY*( 5) C 2 0.00023 1.11022 37. RY*( 6) C 2 0.00010 2.42551 38. RY*( 7) C 2 0.00005 3.50330 39. RY*( 8) C 2 0.00001 2.43638 40. RY*( 9) C 2 0.00000 1.79037 41. RY*( 10) C 2 0.00001 2.98765 42. RY*( 1) C 3 0.00483 1.27868 43. RY*( 2) C 3 0.00273 0.71504 44. RY*( 3) C 3 0.00061 1.93048 45. RY*( 4) C 3 0.00040 0.76554 46. RY*( 5) C 3 0.00023 1.11044 47. RY*( 6) C 3 0.00010 2.42559 48. RY*( 7) C 3 0.00005 3.50312 49. RY*( 8) C 3 0.00001 2.57131 50. RY*( 9) C 3 0.00000 1.79044 51. RY*( 10) C 3 0.00001 2.85266 52. RY*( 1) C 4 0.00483 1.27869 53. RY*( 2) C 4 0.00273 0.71506 54. RY*( 3) C 4 0.00061 1.93055 55. RY*( 4) C 4 0.00040 0.76546 56. RY*( 5) C 4 0.00023 1.11040 57. RY*( 6) C 4 0.00010 2.42556 58. RY*( 7) C 4 0.00005 3.50290 59. RY*( 8) C 4 0.00001 2.43746 60. RY*( 9) C 4 0.00000 1.79045 61. RY*( 10) C 4 0.00001 2.98679 62. RY*( 1) C 5 0.00483 1.27868 63. RY*( 2) C 5 0.00273 0.71513 64. RY*( 3) C 5 0.00061 1.93068 65. RY*( 4) C 5 0.00040 0.76541 66. RY*( 5) C 5 0.00023 1.11022 67. RY*( 6) C 5 0.00010 2.42551 68. RY*( 7) C 5 0.00005 3.50332 69. RY*( 8) C 5 0.00001 2.43639 70. RY*( 9) C 5 0.00000 1.79037 71. RY*( 10) C 5 0.00001 2.98763 72. RY*( 1) C 6 0.00483 1.27867 73. RY*( 2) C 6 0.00273 0.71504 74. RY*( 3) C 6 0.00061 1.93062 75. RY*( 4) C 6 0.00040 0.76539 76. RY*( 5) C 6 0.00023 1.11045 77. RY*( 6) C 6 0.00010 2.42558 78. RY*( 7) C 6 0.00005 3.50310 79. RY*( 8) C 6 0.00001 2.57132 80. RY*( 9) C 6 0.00000 1.79044 81. RY*( 10) C 6 0.00001 2.85266 82. RY*( 1) H 7 0.00083 0.57368 83. RY*( 2) H 7 0.00012 2.23655 84. RY*( 3) H 7 0.00006 2.54065 85. RY*( 4) H 7 0.00001 3.02224 86. RY*( 1) H 8 0.00083 0.57372 87. RY*( 2) H 8 0.00012 2.23655 88. RY*( 3) H 8 0.00006 2.54066 89. RY*( 4) H 8 0.00001 3.02219 90. RY*( 1) H 9 0.00083 0.57367 91. RY*( 2) H 9 0.00012 2.23655 92. RY*( 3) H 9 0.00006 2.54065 93. RY*( 4) H 9 0.00001 3.02225 94. RY*( 1) H 10 0.00083 0.57368 95. RY*( 2) H 10 0.00012 2.23656 96. RY*( 3) H 10 0.00006 2.54065 97. RY*( 4) H 10 0.00001 3.02225 98. RY*( 1) H 11 0.00083 0.57372 99. RY*( 2) H 11 0.00012 2.23655 100. RY*( 3) H 11 0.00006 2.54067 101. RY*( 4) H 11 0.00001 3.02221 102. RY*( 1) H 12 0.00083 0.57368 103. RY*( 2) H 12 0.00012 2.23655 104. RY*( 3) H 12 0.00006 2.54064 105. RY*( 4) H 12 0.00001 3.02223 106. BD*( 1) C 1 - C 2 0.01576 0.58804 107. BD*( 1) C 1 - C 6 0.01576 0.58831 108. BD*( 2) C 1 - C 6 0.33241 0.04294 116(v),111(v),75(g),25(g) 109. BD*( 1) C 1 - H 7 0.01225 0.48659 110. BD*( 1) C 2 - C 3 0.01576 0.58836 111. BD*( 2) C 2 - C 3 0.33240 0.04295 116(v),108(v),45(g),35(g) 112. BD*( 1) C 2 - H 8 0.01225 0.48656 113. BD*( 1) C 3 - C 4 0.01577 0.58803 114. BD*( 1) C 3 - H 9 0.01225 0.48660 115. BD*( 1) C 4 - C 5 0.01576 0.58833 116. BD*( 2) C 4 - C 5 0.33241 0.04295 108(v),111(v),65(g),55(g) 117. BD*( 1) C 4 - H 10 0.01225 0.48660 118. BD*( 1) C 5 - C 6 0.01576 0.58808 119. BD*( 1) C 5 - H 11 0.01225 0.48657 120. BD*( 1) C 6 - H 12 0.01225 0.48658 ------------------------------- Total Lewis 40.77475 ( 97.0827%) Valence non-Lewis 1.16530 ( 2.7745%) Rydberg non-Lewis 0.05995 ( 0.1427%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-115|FOpt|RB3LYP|6-31G(d,p)|C6H6|JN1316|03-M ay-2018|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivit y||Benzene opt freq||0,1|C,1.8260042475,0.8812872849,0.0000754413|C,3. 2223060355,0.8813129909,0.0005849496|C,3.9204864552,2.0902609312,-0.00 00884553|C,3.2223733221,3.2995104656,-0.0010245063|C,1.8262764055,3.29 9482638,-0.0014184466|C,1.1279911035,2.0903650771,-0.0009840915|H,1.28 30778024,-0.0593226893,0.0004347182|H,3.7651661187,-0.0593608987,0.001 3717405|H,5.0065357375,2.090293146,0.0001663169|H,3.7655339432,4.23997 78475,-0.0014522745|H,1.2831996998,4.2400242946,-0.0022418168|H,0.0419 345692,2.0905990724,-0.0013345753||Version=EM64W-G09RevD.01|State=1-A| HF=-232.2582055|RMSD=5.508e-009|RMSF=9.549e-005|Dipole=0.0000036,0.000 0026,-0.0000413|Quadrupole=1.7497829,1.7487527,-3.4985356,0.0004392,0. 0016479,-0.0033483|PG=C01 [X(C6H6)]||@ A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS. A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. Job cpu time: 0 days 0 hours 1 minutes 30.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 18:11:46 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jn1316\2ndyearlab\JN_Benzene_opt.chk" ---------------- Benzene opt freq ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.8260042475,0.8812872849,0.0000754413 C,0,3.2223060355,0.8813129909,0.0005849496 C,0,3.9204864552,2.0902609312,-0.0000884553 C,0,3.2223733221,3.2995104656,-0.0010245063 C,0,1.8262764055,3.299482638,-0.0014184466 C,0,1.1279911035,2.0903650771,-0.0009840915 H,0,1.2830778024,-0.0593226893,0.0004347182 H,0,3.7651661187,-0.0593608987,0.0013717405 H,0,5.0065357375,2.090293146,0.0001663169 H,0,3.7655339432,4.2399778475,-0.0014522745 H,0,1.2831996998,4.2400242946,-0.0022418168 H,0,0.0419345692,2.0905990724,-0.0013345753 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3961 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3961 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0861 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3963 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.086 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3961 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.086 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3963 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0861 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0861 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9972 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.9949 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0079 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0079 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.9881 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.004 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9948 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.0086 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.9966 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.9972 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.9934 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.0094 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.0083 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.0014 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.9904 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9946 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.0106 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.9948 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0059 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9977 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.99 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0019 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0055 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9972 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9987 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.007 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0117 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -179.9914 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.9964 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.0005 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0062 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 179.9941 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) 179.9969 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,10) -0.0028 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -0.0051 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,11) -179.9942 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,6) 179.9945 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,11) 0.0054 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.011 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,12) -179.9973 calculate D2E/DX2 analytically ! ! D23 D(11,5,6,1) -179.9999 calculate D2E/DX2 analytically ! ! D24 D(11,5,6,12) -0.0082 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.826004 0.881287 0.000075 2 6 0 3.222306 0.881313 0.000585 3 6 0 3.920486 2.090261 -0.000088 4 6 0 3.222373 3.299510 -0.001025 5 6 0 1.826276 3.299483 -0.001418 6 6 0 1.127991 2.090365 -0.000984 7 1 0 1.283078 -0.059323 0.000435 8 1 0 3.765166 -0.059361 0.001372 9 1 0 5.006536 2.090293 0.000166 10 1 0 3.765534 4.239978 -0.001452 11 1 0 1.283200 4.240024 -0.002242 12 1 0 0.041935 2.090599 -0.001335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396302 0.000000 3 C 2.418362 1.396070 0.000000 4 C 2.792427 2.418198 1.396298 0.000000 5 C 2.418196 2.792212 2.418250 1.396097 0.000000 6 C 1.396099 2.418256 2.792495 2.418361 1.396269 7 H 1.086055 2.155319 3.402445 3.878483 3.402446 8 H 2.155266 1.086078 2.155226 3.402447 3.878290 9 H 3.402569 2.155251 1.086049 2.155329 3.402380 10 H 3.878477 3.402312 2.155295 1.086049 2.155284 11 H 3.402316 3.878284 3.402465 2.155217 1.086072 12 H 2.155305 3.402520 3.878552 3.402449 2.155290 6 7 8 9 10 6 C 0.000000 7 H 2.155275 0.000000 8 H 3.402355 2.482088 0.000000 9 H 3.878545 4.299417 2.482340 0.000000 10 H 3.402568 4.964532 4.299340 2.482183 0.000000 11 H 2.155255 4.299348 4.964361 4.299370 2.482334 12 H 1.086057 2.482459 4.299394 4.964601 4.299421 11 12 11 H 0.000000 12 H 2.482090 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 -1.061591 -0.906884 0.000005 2 6 0 0.254730 -1.372672 0.000067 3 6 0 1.316224 -0.465897 -0.000055 4 6 0 1.061514 0.906973 0.000008 5 6 0 -0.254614 1.372691 0.000061 6 6 0 -1.316264 0.465791 -0.000056 7 1 0 -1.887207 -1.612487 -0.000065 8 1 0 0.452678 -2.440558 0.000077 9 1 0 2.340068 -0.828177 -0.000148 10 1 0 1.887303 1.612363 0.000009 11 1 0 -0.452811 2.440525 0.000014 12 1 0 -2.340025 0.828324 -0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6912212 5.6904565 2.8454194 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 203.2663228339 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: "\\icnas1.cc.ic.ac.uk\jn1316\2ndyearlab\JN_Benzene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=27364940. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -232.258205509 A.U. after 1 cycles NFock= 1 Conv=0.56D-09 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 **** Warning!!: The largest alpha MO coefficient is 0.10775586D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27303592. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 8.68D+01 5.00D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.35D+01 9.87D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.02D-01 1.05D-01. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.15D-04 2.46D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 5.51D-08 5.72D-05. 24 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 2.08D-11 9.37D-07. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 7.16D-15 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 207 with 39 vectors. Isotropic polarizability for W= 0.000000 54.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -10.18792 -10.18766 -10.18766 -10.18711 -10.18710 Alpha occ. eigenvalues -- -10.18684 -0.84677 -0.74006 -0.74004 -0.59741 Alpha occ. eigenvalues -- -0.59740 -0.51794 -0.45822 -0.43854 -0.41658 Alpha occ. eigenvalues -- -0.41655 -0.35998 -0.33963 -0.33960 -0.24692 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00267 0.00268 0.09118 0.14516 0.14517 Alpha virt. eigenvalues -- 0.16190 0.18187 0.18188 0.19075 0.30073 Alpha virt. eigenvalues -- 0.30074 0.31820 0.31823 0.46726 0.52700 Alpha virt. eigenvalues -- 0.54835 0.55047 0.56116 0.59185 0.60124 Alpha virt. eigenvalues -- 0.60126 0.60154 0.60154 0.62466 0.62468 Alpha virt. eigenvalues -- 0.66712 0.66713 0.74251 0.81989 0.81991 Alpha virt. eigenvalues -- 0.82633 0.84426 0.84429 0.92469 0.93699 Alpha virt. eigenvalues -- 0.93702 0.95846 1.07892 1.07893 1.12959 Alpha virt. eigenvalues -- 1.12965 1.20180 1.26174 1.30038 1.40664 Alpha virt. eigenvalues -- 1.40669 1.42836 1.42840 1.43161 1.43166 Alpha virt. eigenvalues -- 1.75003 1.75784 1.81492 1.88215 1.92375 Alpha virt. eigenvalues -- 1.92380 1.96914 1.96916 1.97802 1.97805 Alpha virt. eigenvalues -- 2.02384 2.07416 2.07420 2.29652 2.29658 Alpha virt. eigenvalues -- 2.35669 2.35672 2.36699 2.41104 2.41494 Alpha virt. eigenvalues -- 2.41497 2.44330 2.44333 2.49463 2.49466 Alpha virt. eigenvalues -- 2.52598 2.59338 2.60037 2.60040 2.65790 Alpha virt. eigenvalues -- 2.77198 2.81150 2.81152 3.04930 3.04935 Alpha virt. eigenvalues -- 3.19267 3.23529 3.24816 3.24817 3.39481 Alpha virt. eigenvalues -- 3.50923 3.50929 3.95294 4.13050 4.16186 Alpha virt. eigenvalues -- 4.16188 4.43905 4.43907 4.83094 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18792 -10.18766 -10.18766 -10.18711 -10.18710 1 1 C 1S 0.40759 -0.52833 0.22271 0.53191 -0.21323 2 2S 0.01986 -0.02618 0.01104 0.02676 -0.01073 3 2PX -0.00010 -0.00008 -0.00018 0.00007 -0.00019 4 2PY -0.00009 0.00009 0.00021 0.00018 0.00012 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00258 0.00536 -0.00229 -0.01074 0.00432 7 3PX 0.00026 0.00070 0.00075 -0.00149 0.00163 8 3PY 0.00023 -0.00017 -0.00118 -0.00200 -0.00041 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00398 0.00504 -0.00217 -0.00474 0.00178 11 4YY -0.00400 0.00509 -0.00210 -0.00465 0.00199 12 4ZZ -0.00408 0.00513 -0.00216 -0.00504 0.00202 13 4XY 0.00007 -0.00005 0.00003 -0.00003 0.00004 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.40409 -0.06981 0.56755 -0.08139 0.56877 17 2S 0.01969 -0.00346 0.02812 -0.00410 0.02862 18 2PX 0.00003 -0.00029 -0.00004 0.00023 0.00000 19 2PY -0.00014 -0.00005 -0.00001 0.00002 0.00018 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00252 0.00068 -0.00569 0.00166 -0.01145 22 3PX -0.00007 0.00146 0.00026 -0.00151 0.00026 23 3PY 0.00035 0.00031 -0.00037 0.00011 -0.00257 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00401 0.00069 -0.00549 0.00067 -0.00499 26 4YY -0.00391 0.00065 -0.00540 0.00077 -0.00505 27 4ZZ -0.00405 0.00068 -0.00551 0.00077 -0.00539 28 4XY -0.00002 -0.00004 -0.00003 0.00012 0.00003 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.40481 0.45657 0.34711 -0.45106 -0.35315 32 2S 0.01973 0.02262 0.01720 -0.02269 -0.01777 33 2PX 0.00013 -0.00006 0.00008 0.00009 0.00017 34 2PY -0.00005 -0.00017 0.00023 -0.00018 0.00013 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00254 -0.00459 -0.00355 0.00905 0.00713 37 3PX -0.00033 0.00062 -0.00013 -0.00161 -0.00191 38 3PY 0.00012 0.00074 -0.00122 0.00154 -0.00056 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00392 -0.00433 -0.00332 0.00405 0.00308 41 4YY -0.00401 -0.00442 -0.00333 0.00391 0.00316 42 4ZZ -0.00406 -0.00444 -0.00337 0.00428 0.00335 43 4XY -0.00004 -0.00001 -0.00005 0.00004 -0.00010 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.40510 0.52925 -0.22367 0.53047 -0.21355 47 2S 0.01974 0.02623 -0.01109 0.02669 -0.01075 48 2PX 0.00010 -0.00008 -0.00018 -0.00007 0.00019 49 2PY 0.00009 0.00009 0.00021 -0.00018 -0.00012 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00256 -0.00536 0.00230 -0.01066 0.00430 52 3PX -0.00026 0.00069 0.00075 0.00146 -0.00163 53 3PY -0.00023 -0.00017 -0.00118 0.00197 0.00042 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00396 -0.00505 0.00217 -0.00473 0.00178 56 4YY -0.00398 -0.00510 0.00211 -0.00463 0.00199 57 4ZZ -0.00406 -0.00514 0.00217 -0.00503 0.00202 58 4XY 0.00006 0.00005 -0.00003 -0.00003 0.00004 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.40285 0.07293 -0.56730 -0.07967 0.56883 62 2S 0.01963 0.00361 -0.02811 -0.00401 0.02862 63 2PX -0.00002 -0.00029 -0.00004 -0.00023 0.00000 64 2PY 0.00014 -0.00005 -0.00001 -0.00002 -0.00018 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00250 -0.00072 0.00568 0.00157 -0.01143 67 3PX 0.00006 0.00146 0.00026 0.00150 -0.00027 68 3PY -0.00035 0.00032 -0.00037 -0.00007 0.00256 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00400 -0.00072 0.00549 0.00066 -0.00499 71 4YY -0.00389 -0.00068 0.00539 0.00075 -0.00505 72 4ZZ -0.00404 -0.00071 0.00551 0.00076 -0.00539 73 4XY -0.00002 0.00004 0.00003 0.00012 0.00003 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.40635 -0.45540 -0.34818 -0.45309 -0.35096 77 2S 0.01980 -0.02257 -0.01726 -0.02280 -0.01766 78 2PX -0.00013 -0.00006 0.00008 -0.00009 -0.00017 79 2PY 0.00005 -0.00017 0.00023 0.00018 -0.00013 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00256 0.00459 0.00356 0.00914 0.00708 82 3PX 0.00032 0.00063 -0.00013 0.00164 0.00189 83 3PY -0.00012 0.00074 -0.00122 -0.00155 0.00057 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00394 0.00432 0.00333 0.00407 0.00306 86 4YY -0.00402 0.00441 0.00334 0.00393 0.00314 87 4ZZ -0.00407 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3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00002 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 9 H 1S 0.22184 102 2S 0.12067 0.17047 103 3PX 0.00000 0.00000 0.00049 104 3PY 0.00000 0.00000 0.00000 0.00017 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 106 10 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 107 2S -0.00090 -0.00453 0.00000 -0.00005 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00002 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 10 H 1S 0.22184 107 2S 0.12068 0.17049 108 3PX 0.00000 0.00000 0.00036 109 3PY 0.00000 0.00000 0.00000 0.00030 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 111 11 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 112 2S -0.00090 -0.00453 -0.00005 -0.00001 0.00000 113 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 11 H 1S 0.22184 112 2S 0.12068 0.17050 113 3PX 0.00000 0.00000 0.00014 114 3PY 0.00000 0.00000 0.00000 0.00052 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 116 12 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 117 2S -0.00090 -0.00453 -0.00003 -0.00002 0.00000 118 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.22184 117 2S 0.12067 0.17047 118 3PX 0.00000 0.00000 0.00049 119 3PY 0.00000 0.00000 0.00000 0.00017 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71314 3 2PX 0.75224 4 2PY 0.75477 5 2PZ 0.56284 6 3S 0.50813 7 3PX 0.19347 8 3PY 0.18566 9 3PZ 0.42622 10 4XX -0.00062 11 4YY -0.00068 12 4ZZ -0.02442 13 4XY 0.01352 14 4XZ 0.00379 15 4YZ 0.00441 16 2 C 1S 1.99192 17 2S 0.71313 18 2PX 0.76087 19 2PY 0.74614 20 2PZ 0.56285 21 3S 0.50815 22 3PX 0.16632 23 3PY 0.21285 24 3PZ 0.42621 25 4XX 0.00031 26 4YY 0.00067 27 4ZZ -0.02442 28 4XY 0.01124 29 4XZ 0.00597 30 4YZ 0.00223 31 3 C 1S 1.99192 32 2S 0.71313 33 2PX 0.74739 34 2PY 0.75963 35 2PZ 0.56284 36 3S 0.50814 37 3PX 0.20894 38 3PY 0.17025 39 3PZ 0.42621 40 4XX 0.00028 41 4YY -0.00002 42 4ZZ -0.02442 43 4XY 0.01196 44 4XZ 0.00254 45 4YZ 0.00566 46 4 C 1S 1.99192 47 2S 0.71314 48 2PX 0.75230 49 2PY 0.75470 50 2PZ 0.56284 51 3S 0.50812 52 3PX 0.19342 53 3PY 0.18571 54 3PZ 0.42622 55 4XX -0.00062 56 4YY -0.00069 57 4ZZ -0.02442 58 4XY 0.01352 59 4XZ 0.00379 60 4YZ 0.00441 61 5 C 1S 1.99192 62 2S 0.71313 63 2PX 0.76090 64 2PY 0.74611 65 2PZ 0.56285 66 3S 0.50815 67 3PX 0.16630 68 3PY 0.21287 69 3PZ 0.42621 70 4XX 0.00031 71 4YY 0.00067 72 4ZZ -0.02442 73 4XY 0.01124 74 4XZ 0.00597 75 4YZ 0.00223 76 6 C 1S 1.99192 77 2S 0.71313 78 2PX 0.74735 79 2PY 0.75967 80 2PZ 0.56284 81 3S 0.50814 82 3PX 0.20897 83 3PY 0.17021 84 3PZ 0.42621 85 4XX 0.00028 86 4YY -0.00002 87 4ZZ -0.02442 88 4XY 0.01196 89 4XZ 0.00254 90 4YZ 0.00566 91 7 H 1S 0.53873 92 2S 0.36397 93 3PX 0.00555 94 3PY 0.00458 95 3PZ 0.00275 96 8 H 1S 0.53873 97 2S 0.36399 98 3PX 0.00215 99 3PY 0.00797 100 3PZ 0.00275 101 9 H 1S 0.53873 102 2S 0.36396 103 3PX 0.00749 104 3PY 0.00264 105 3PZ 0.00275 106 10 H 1S 0.53873 107 2S 0.36397 108 3PX 0.00555 109 3PY 0.00458 110 3PZ 0.00275 111 11 H 1S 0.53873 112 2S 0.36399 113 3PX 0.00216 114 3PY 0.00797 115 3PZ 0.00275 116 12 H 1S 0.53873 117 2S 0.36396 118 3PX 0.00749 119 3PY 0.00264 120 3PZ 0.00275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803149 0.549447 -0.035806 -0.040528 -0.035808 0.549611 2 C 0.549447 4.803199 0.549630 -0.035809 -0.040541 -0.035807 3 C -0.035806 0.549630 4.803182 0.549450 -0.035806 -0.040521 4 C -0.040528 -0.035809 0.549450 4.803143 0.549611 -0.035807 5 C -0.035808 -0.040541 -0.035806 0.549611 4.803195 0.549467 6 C 0.549611 -0.035807 -0.040521 -0.035807 0.549467 4.803185 7 H 0.368556 -0.042251 0.004828 0.000601 0.004829 -0.042257 8 H -0.042254 0.368561 -0.042254 0.004830 0.000601 0.004829 9 H 0.004828 -0.042248 0.368570 -0.042249 0.004829 0.000600 10 H 0.000601 0.004830 -0.042259 0.368557 -0.042251 0.004828 11 H 0.004830 0.000601 0.004829 -0.042254 0.368561 -0.042256 12 H -0.042248 0.004828 0.000600 0.004828 -0.042248 0.368570 7 8 9 10 11 12 1 C 0.368556 -0.042254 0.004828 0.000601 0.004830 -0.042248 2 C -0.042251 0.368561 -0.042248 0.004830 0.000601 0.004828 3 C 0.004828 -0.042254 0.368570 -0.042259 0.004829 0.000600 4 C 0.000601 0.004830 -0.042249 0.368557 -0.042254 0.004828 5 C 0.004829 0.000601 0.004829 -0.042251 0.368561 -0.042248 6 C -0.042257 0.004829 0.000600 0.004828 -0.042256 0.368570 7 H 0.634545 -0.006455 -0.000189 0.000015 -0.000189 -0.006452 8 H -0.006455 0.634558 -0.006456 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006456 0.634509 -0.006452 -0.000189 0.000016 10 H 0.000015 -0.000189 -0.006452 0.634546 -0.006454 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006454 0.634559 -0.006457 12 H -0.006452 -0.000189 0.000016 -0.000189 -0.006457 0.634508 Mulliken charges: 1 1 C -0.084376 2 C -0.084439 3 C -0.084443 4 C -0.084373 5 C -0.084439 6 C -0.084443 7 H 0.084419 8 H 0.084405 9 H 0.084432 10 H 0.084419 11 H 0.084405 12 H 0.084432 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000043 2 C -0.000034 3 C -0.000011 4 C 0.000046 5 C -0.000034 6 C -0.000010 APT charges: 1 1 C -0.015333 2 C -0.015200 3 C -0.015217 4 C -0.015335 5 C -0.015200 6 C -0.015215 7 H 0.015247 8 H 0.015238 9 H 0.015264 10 H 0.015248 11 H 0.015238 12 H 0.015264 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000086 2 C 0.000038 3 C 0.000047 4 C -0.000086 5 C 0.000038 6 C 0.000049 Electronic spatial extent (au): = 458.0698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4718 YY= -31.4736 ZZ= -38.5312 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3537 YY= 2.3519 ZZ= -4.7057 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0024 YYY= -0.0015 ZZZ= -0.0001 XYY= -0.0023 XXY= 0.0015 XXZ= -0.0009 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.6823 YYYY= -270.6700 ZZZZ= -39.8986 XXXY= -0.0022 XXXZ= -0.0006 YYYX= 0.0022 YYYZ= -0.0005 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2236 XXZZ= -60.4115 YYZZ= -60.4066 XXYZ= 0.0007 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 2.032663228339D+02 E-N=-9.439043776940D+02 KE= 2.299468077629D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187923 15.870316 2 O -10.187659 15.875472 3 O -10.187656 15.875471 4 O -10.187106 15.885358 5 O -10.187102 15.885358 6 O -10.186838 15.893476 7 O -0.846774 1.490498 8 O -0.740059 1.605429 9 O -0.740043 1.605417 10 O -0.597411 1.464527 11 O -0.597397 1.464499 12 O -0.517945 0.936831 13 O -0.458217 1.301996 14 O -0.438544 1.446486 15 O -0.416585 1.212084 16 O -0.416552 1.212146 17 O -0.359982 0.932317 18 O -0.339630 1.390296 19 O -0.339597 1.390299 20 O -0.246917 1.117555 21 O -0.246905 1.117571 22 V 0.002667 1.352459 23 V 0.002680 1.352460 24 V 0.091179 0.908932 25 V 0.145161 0.956699 26 V 0.145167 0.956704 27 V 0.161904 1.640304 28 V 0.181873 1.212440 29 V 0.181876 1.212379 30 V 0.190747 1.131395 31 V 0.300726 1.472945 32 V 0.300740 1.472877 33 V 0.318202 1.525581 34 V 0.318227 1.525459 35 V 0.467258 1.458978 36 V 0.526996 1.993610 37 V 0.548346 2.908081 38 V 0.550471 1.681357 39 V 0.561157 1.935995 40 V 0.591845 1.506181 41 V 0.601245 2.488780 42 V 0.601263 2.488859 43 V 0.601536 2.040083 44 V 0.601539 2.040062 45 V 0.624658 1.981528 46 V 0.624678 1.981536 47 V 0.667122 2.203001 48 V 0.667125 2.202982 49 V 0.742514 2.250310 50 V 0.819892 2.601606 51 V 0.819906 2.601614 52 V 0.826326 2.918592 53 V 0.844262 2.381427 54 V 0.844291 2.381492 55 V 0.924692 2.493168 56 V 0.936986 2.434566 57 V 0.937020 2.434692 58 V 0.958461 2.939265 59 V 1.078922 2.075250 60 V 1.078928 2.075306 61 V 1.129585 2.258496 62 V 1.129648 2.258517 63 V 1.201799 2.358484 64 V 1.261739 2.396466 65 V 1.300377 2.363396 66 V 1.406645 2.491281 67 V 1.406687 2.491312 68 V 1.428356 2.555561 69 V 1.428397 2.555601 70 V 1.431612 2.478988 71 V 1.431656 2.479025 72 V 1.750027 2.893985 73 V 1.757845 3.068531 74 V 1.814924 3.088130 75 V 1.882147 2.983739 76 V 1.923749 3.299621 77 V 1.923795 3.299644 78 V 1.969145 3.307653 79 V 1.969161 3.307600 80 V 1.978017 3.022642 81 V 1.978054 3.022680 82 V 2.023839 2.966081 83 V 2.074160 3.347368 84 V 2.074203 3.347378 85 V 2.296517 3.515725 86 V 2.296580 3.515713 87 V 2.356686 3.484751 88 V 2.356716 3.484764 89 V 2.366989 3.251801 90 V 2.411039 3.272248 91 V 2.414944 3.342691 92 V 2.414975 3.342825 93 V 2.443303 3.813919 94 V 2.443326 3.813985 95 V 2.494629 4.091595 96 V 2.494659 4.091597 97 V 2.525979 3.849227 98 V 2.593375 3.753157 99 V 2.600366 3.594333 100 V 2.600402 3.594403 101 V 2.657900 3.926173 102 V 2.771975 3.826415 103 V 2.811495 4.249601 104 V 2.811522 4.249416 105 V 3.049301 4.437307 106 V 3.049351 4.437459 107 V 3.192667 5.013003 108 V 3.235295 4.849033 109 V 3.248157 4.868892 110 V 3.248168 4.868886 111 V 3.394807 4.946406 112 V 3.509234 5.397531 113 V 3.509291 5.397719 114 V 3.952937 5.926627 115 V 4.130496 10.116757 116 V 4.161857 10.149988 117 V 4.161881 10.149959 118 V 4.439047 9.908802 119 V 4.439066 9.908702 120 V 4.830943 10.081113 Total kinetic energy from orbitals= 2.299468077629D+02 Exact polarizability: 71.766 0.000 71.762 0.000 0.000 21.423 Approx polarizability: 119.408 0.001 119.397 0.000 0.000 32.010 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Benzene opt freq Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99910 -10.04019 2 C 1 S Val( 2S) 0.96398 -0.16542 3 C 1 S Ryd( 3S) 0.00055 1.21877 4 C 1 S Ryd( 4S) 0.00003 4.03387 5 C 1 px Val( 2p) 1.14231 -0.04035 6 C 1 px Ryd( 3p) 0.00485 0.94511 7 C 1 py Val( 2p) 1.12136 -0.03737 8 C 1 py Ryd( 3p) 0.00471 0.87836 9 C 1 pz Val( 2p) 0.99845 -0.09664 10 C 1 pz Ryd( 3p) 0.00061 0.62618 11 C 1 dxy Ryd( 3d) 0.00075 2.58169 12 C 1 dxz Ryd( 3d) 0.00039 1.92608 13 C 1 dyz Ryd( 3d) 0.00042 1.93333 14 C 1 dx2y2 Ryd( 3d) 0.00061 2.46021 15 C 1 dz2 Ryd( 3d) 0.00037 2.35779 16 C 2 S Cor( 1S) 1.99910 -10.04018 17 C 2 S Val( 2S) 0.96397 -0.16542 18 C 2 S Ryd( 3S) 0.00055 1.21871 19 C 2 S Ryd( 4S) 0.00003 4.03393 20 C 2 px Val( 2p) 1.06893 -0.02991 21 C 2 px Ryd( 3p) 0.00438 0.71174 22 C 2 py Val( 2p) 1.19477 -0.04781 23 C 2 py Ryd( 3p) 0.00519 1.11178 24 C 2 pz Val( 2p) 0.99846 -0.09664 25 C 2 pz Ryd( 3p) 0.00061 0.62619 26 C 2 dxy Ryd( 3d) 0.00063 2.47347 27 C 2 dxz Ryd( 3d) 0.00051 1.95108 28 C 2 dyz Ryd( 3d) 0.00031 1.90833 29 C 2 dx2y2 Ryd( 3d) 0.00074 2.56845 30 C 2 dz2 Ryd( 3d) 0.00037 2.35776 31 C 3 S Cor( 1S) 1.99910 -10.04018 32 C 3 S Val( 2S) 0.96397 -0.16541 33 C 3 S Ryd( 3S) 0.00055 1.21889 34 C 3 S Ryd( 4S) 0.00003 4.03373 35 C 3 px Val( 2p) 1.18427 -0.04631 36 C 3 px Ryd( 3p) 0.00512 1.07830 37 C 3 py Val( 2p) 1.07944 -0.03142 38 C 3 py Ryd( 3p) 0.00444 0.74513 39 C 3 pz Val( 2p) 0.99845 -0.09664 40 C 3 pz Ryd( 3p) 0.00061 0.62618 41 C 3 dxy Ryd( 3d) 0.00067 2.50762 42 C 3 dxz Ryd( 3d) 0.00032 1.91196 43 C 3 dyz Ryd( 3d) 0.00049 1.94747 44 C 3 dx2y2 Ryd( 3d) 0.00070 2.53432 45 C 3 dz2 Ryd( 3d) 0.00037 2.35781 46 C 4 S Cor( 1S) 1.99910 -10.04019 47 C 4 S Val( 2S) 0.96398 -0.16542 48 C 4 S Ryd( 3S) 0.00055 1.21878 49 C 4 S Ryd( 4S) 0.00003 4.03385 50 C 4 px Val( 2p) 1.14240 -0.04036 51 C 4 px Ryd( 3p) 0.00485 0.94524 52 C 4 py Val( 2p) 1.12128 -0.03736 53 C 4 py Ryd( 3p) 0.00471 0.87823 54 C 4 pz Val( 2p) 0.99845 -0.09664 55 C 4 pz Ryd( 3p) 0.00061 0.62618 56 C 4 dxy Ryd( 3d) 0.00075 2.58166 57 C 4 dxz Ryd( 3d) 0.00039 1.92619 58 C 4 dyz Ryd( 3d) 0.00042 1.93322 59 C 4 dx2y2 Ryd( 3d) 0.00061 2.46025 60 C 4 dz2 Ryd( 3d) 0.00037 2.35780 61 C 5 S Cor( 1S) 1.99910 -10.04018 62 C 5 S Val( 2S) 0.96397 -0.16541 63 C 5 S Ryd( 3S) 0.00055 1.21872 64 C 5 S Ryd( 4S) 0.00003 4.03391 65 C 5 px Val( 2p) 1.06897 -0.02992 66 C 5 px Ryd( 3p) 0.00438 0.71178 67 C 5 py Val( 2p) 1.19474 -0.04781 68 C 5 py Ryd( 3p) 0.00519 1.11174 69 C 5 pz Val( 2p) 0.99846 -0.09664 70 C 5 pz Ryd( 3p) 0.00061 0.62619 71 C 5 dxy Ryd( 3d) 0.00063 2.47355 72 C 5 dxz Ryd( 3d) 0.00051 1.95113 73 C 5 dyz Ryd( 3d) 0.00031 1.90829 74 C 5 dx2y2 Ryd( 3d) 0.00074 2.56838 75 C 5 dz2 Ryd( 3d) 0.00037 2.35776 76 C 6 S Cor( 1S) 1.99910 -10.04019 77 C 6 S Val( 2S) 0.96397 -0.16542 78 C 6 S Ryd( 3S) 0.00055 1.21889 79 C 6 S Ryd( 4S) 0.00003 4.03374 80 C 6 px Val( 2p) 1.18421 -0.04631 81 C 6 px Ryd( 3p) 0.00512 1.07822 82 C 6 py Val( 2p) 1.07949 -0.03142 83 C 6 py Ryd( 3p) 0.00444 0.74521 84 C 6 pz Val( 2p) 0.99845 -0.09664 85 C 6 pz Ryd( 3p) 0.00061 0.62618 86 C 6 dxy Ryd( 3d) 0.00067 2.50773 87 C 6 dxz Ryd( 3d) 0.00032 1.91189 88 C 6 dyz Ryd( 3d) 0.00049 1.94754 89 C 6 dx2y2 Ryd( 3d) 0.00070 2.53420 90 C 6 dz2 Ryd( 3d) 0.00037 2.35781 91 H 7 S Val( 1S) 0.76003 0.09829 92 H 7 S Ryd( 2S) 0.00083 0.57219 93 H 7 px Ryd( 2p) 0.00027 2.82329 94 H 7 py Ryd( 2p) 0.00021 2.74709 95 H 7 pz Ryd( 2p) 0.00012 2.23655 96 H 8 S Val( 1S) 0.76003 0.09827 97 H 8 S Ryd( 2S) 0.00083 0.57222 98 H 8 px Ryd( 2p) 0.00007 2.55691 99 H 8 py Ryd( 2p) 0.00041 3.01346 100 H 8 pz Ryd( 2p) 0.00012 2.23655 101 H 9 S Val( 1S) 0.76002 0.09829 102 H 9 S Ryd( 2S) 0.00083 0.57218 103 H 9 px Ryd( 2p) 0.00038 2.97533 104 H 9 py Ryd( 2p) 0.00010 2.59507 105 H 9 pz Ryd( 2p) 0.00012 2.23655 106 H 10 S Val( 1S) 0.76003 0.09829 107 H 10 S Ryd( 2S) 0.00083 0.57218 108 H 10 px Ryd( 2p) 0.00027 2.82342 109 H 10 py Ryd( 2p) 0.00021 2.74698 110 H 10 pz Ryd( 2p) 0.00012 2.23656 111 H 11 S Val( 1S) 0.76003 0.09828 112 H 11 S Ryd( 2S) 0.00083 0.57222 113 H 11 px Ryd( 2p) 0.00007 2.55695 114 H 11 py Ryd( 2p) 0.00041 3.01343 115 H 11 pz Ryd( 2p) 0.00012 2.23655 116 H 12 S Val( 1S) 0.76002 0.09829 117 H 12 S Ryd( 2S) 0.00083 0.57218 118 H 12 px Ryd( 2p) 0.00038 2.97524 119 H 12 py Ryd( 2p) 0.00010 2.59514 120 H 12 pz Ryd( 2p) 0.00012 2.23655 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23852 1.99910 4.22611 0.01331 6.23852 C 2 -0.23855 1.99910 4.22613 0.01331 6.23855 C 3 -0.23854 1.99910 4.22613 0.01331 6.23854 C 4 -0.23852 1.99910 4.22611 0.01331 6.23852 C 5 -0.23855 1.99910 4.22613 0.01331 6.23855 C 6 -0.23854 1.99910 4.22613 0.01331 6.23854 H 7 0.23854 0.00000 0.76003 0.00144 0.76146 H 8 0.23853 0.00000 0.76003 0.00144 0.76147 H 9 0.23854 0.00000 0.76002 0.00144 0.76146 H 10 0.23854 0.00000 0.76003 0.00144 0.76146 H 11 0.23853 0.00000 0.76003 0.00144 0.76147 H 12 0.23854 0.00000 0.76002 0.00144 0.76146 ======================================================================= * 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 38.77568 3.22432 6 12 0 3 3 3 0.44 2(2) 1.90 38.77568 3.22432 6 12 0 3 3 3 0.44 3(1) 1.80 38.77568 3.22432 6 12 0 3 3 3 0.44 4(2) 1.80 38.77568 3.22432 6 12 0 3 3 3 0.44 5(1) 1.70 38.77568 3.22432 6 12 0 3 3 3 0.44 6(2) 1.70 38.77568 3.22432 6 12 0 3 3 3 0.44 7(1) 1.60 40.77475 1.22525 6 15 0 0 0 3 0.44 8(2) 1.60 40.10804 1.89196 6 14 0 1 1 3 0.44 9(3) 1.60 40.77475 1.22525 6 15 0 0 0 3 0.44 10(1) 1.50 40.77475 1.22525 6 15 0 0 0 3 0.44 11(2) 1.50 40.10804 1.89196 6 14 0 1 1 3 0.44 12(3) 1.50 40.77475 1.22525 6 15 0 0 0 3 0.44 13(1) 1.60 40.77475 1.22525 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 28.78011 ( 95.934% of 30) ================== ============================ Total Lewis 40.77475 ( 97.083% of 42) ----------------------------------------------------- Valence non-Lewis 1.16530 ( 2.775% of 42) Rydberg non-Lewis 0.05995 ( 0.143% of 42) ================== ============================ Total non-Lewis 1.22525 ( 2.917% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98096) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.7508 0.0048 -0.2875 -0.0354 0.0001 0.0000 -0.0092 0.0000 0.0000 0.0138 -0.0109 ( 50.00%) 0.7071* C 2 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 -0.7645 -0.0260 0.2488 -0.0245 0.0000 0.0000 -0.0116 0.0000 0.0000 0.0119 -0.0109 2. (1.98097) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.1669 -0.0342 0.7864 0.0103 0.0000 0.0000 -0.0045 0.0000 0.0000 -0.0160 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.1263 -0.0282 -0.7940 -0.0219 0.0000 0.0000 -0.0073 0.0000 0.0000 -0.0149 -0.0109 3. (1.66532) 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 -0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0066 0.0183 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 -0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0128 -0.0147 0.0000 0.0000 4. (1.98305) BD ( 1) C 1 - H 7 ( 62.04%) 0.7876* C 1 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.6377 -0.0111 0.5450 -0.0095 0.0000 0.0000 -0.0164 0.0000 0.0000 -0.0026 0.0105 ( 37.96%) 0.6161* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0173 -0.0148 0.0000 5. (1.98098) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.21%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.6244 0.0331 0.5064 -0.0135 0.0000 0.0000 0.0165 0.0000 0.0000 0.0011 -0.0109 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.5977 0.0082 -0.5377 -0.0348 0.0001 0.0000 0.0161 0.0000 0.0000 0.0041 -0.0109 6. (1.66534) 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 0.0064 0.0184 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 0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0192 -0.0034 0.0000 0.0000 7. (1.98305) BD ( 1) C 2 - H 8 ( 62.04%) 0.7876* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 -0.1529 0.0027 0.8248 -0.0144 0.0000 0.0000 0.0060 0.0000 0.0000 0.0155 0.0105 ( 37.96%) 0.6161* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0042 -0.0224 0.0000 8. (1.98096) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 -0.1264 0.0282 0.7940 0.0218 0.0000 0.0000 -0.0073 0.0000 0.0000 -0.0149 -0.0109 ( 50.00%) 0.7071* C 4 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.1669 0.0342 -0.7865 -0.0103 0.0000 0.0000 -0.0045 0.0000 0.0000 -0.0160 -0.0109 9. (1.98305) BD ( 1) C 3 - H 9 ( 62.04%) 0.7876* C 3 s( 29.58%)p 2.38( 70.38%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.7908 -0.0138 -0.2798 0.0049 -0.0001 0.0000 -0.0105 0.0000 0.0000 0.0129 -0.0105 ( 37.96%) 0.6161* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0215 0.0076 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 0.5933 -0.0079 0.0006 -0.7508 -0.0048 0.2875 0.0354 0.0001 0.0000 -0.0092 0.0000 0.0000 0.0138 -0.0109 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.7645 0.0260 -0.2487 0.0245 0.0000 0.0000 -0.0116 0.0000 0.0000 0.0119 -0.0109 11. (1.66533) 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 -0.0001 0.0000 0.9997 -0.0133 0.0000 -0.0191 -0.0037 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 0.0125 -0.0149 0.0000 0.0000 12. (1.98305) BD ( 1) C 4 - H 10 ( 62.04%) 0.7876* C 4 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.6378 -0.0111 0.5449 -0.0095 0.0000 0.0000 0.0164 0.0000 0.0000 0.0026 -0.0105 ( 37.96%) 0.6161* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0173 -0.0148 0.0000 13. (1.98096) 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 -0.0078 0.0006 -0.6244 -0.0330 -0.5064 0.0135 -0.0001 0.0000 0.0165 0.0000 0.0000 0.0011 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.5978 -0.0082 0.5377 0.0347 0.0001 0.0000 0.0161 0.0000 0.0000 0.0041 -0.0109 14. (1.98305) BD ( 1) C 5 - H 11 ( 62.04%) 0.7876* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 -0.1531 0.0027 0.8248 -0.0143 0.0000 0.0000 -0.0060 0.0000 0.0000 -0.0155 -0.0105 ( 37.96%) 0.6161* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0042 -0.0224 0.0000 15. (1.98305) BD ( 1) C 6 - H 12 ( 62.04%) 0.7876* C 6 s( 29.58%)p 2.38( 70.38%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.7907 -0.0138 -0.2800 0.0049 0.0000 0.0000 0.0105 0.0000 0.0000 -0.0129 0.0105 ( 37.96%) 0.6161* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0215 0.0076 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. (0.00483) RY*( 1) C 1 s( 0.43%)p99.99( 92.53%)d16.27( 7.04%) 0.0000 -0.0135 0.0633 0.0115 -0.0229 -0.7308 -0.0196 -0.6247 0.0000 0.0000 -0.2603 0.0000 0.0000 -0.0411 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 -0.0001 0.0000 0.0256 -0.6440 -0.0300 0.7535 0.0000 -0.0002 -0.0199 0.0000 0.0000 0.1246 0.0000 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.61%)d61.22( 98.39%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1265 0.0001 0.6097 -0.7824 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 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0081 0.9339 0.0000 0.3391 0.1134 0.0000 0.0000 26. (0.00023) RY*( 5) C 1 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1067 0.0152 0.0130 0.0130 0.0111 0.0000 0.0000 0.1765 -0.0002 0.0002 0.0287 0.0359 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 28. (0.00005) RY*( 7) C 1 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 29. (0.00001) RY*( 8) C 1 s( 6.73%)p 1.06( 7.12%)d12.80( 86.15%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 31. (0.00001) RY*(10) C 1 s( 41.16%)p 0.00( 0.03%)d 1.43( 58.81%) 32. (0.00483) RY*( 1) C 2 s( 0.43%)p99.99( 92.53%)d16.25( 7.03%) 0.0000 -0.0135 0.0633 0.0116 0.0055 0.1751 -0.0296 -0.9454 0.0000 -0.0001 0.0945 0.0000 0.0000 0.2459 0.0306 33. (0.00273) RY*( 2) C 2 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0002 0.0000 0.0388 -0.9746 0.0072 -0.1806 0.0000 0.0001 0.1177 0.0000 0.0000 -0.0454 0.0000 34. (0.00061) RY*( 3) C 2 s( 0.00%)p 1.00( 1.61%)d61.09( 98.39%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1266 -0.0001 -0.9661 -0.2247 0.0000 0.0000 35. (0.00040) RY*( 4) C 2 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0081 0.9338 0.0000 -0.1924 0.3015 0.0000 -0.0001 36. (0.00023) RY*( 5) C 2 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1068 -0.0036 -0.0029 0.0197 0.0169 0.0000 -0.0001 -0.0645 0.0002 -0.0001 -0.1667 0.0360 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 1.64%)d60.08( 98.36%) 38. (0.00005) RY*( 7) C 2 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 39. (0.00001) RY*( 8) C 2 s( 6.72%)p 1.06( 7.12%)d12.82( 86.16%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 41. (0.00001) RY*(10) C 2 s( 41.15%)p 0.00( 0.03%)d 1.43( 58.82%) 42. (0.00483) RY*( 1) C 3 s( 0.43%)p99.99( 92.53%)d16.31( 7.04%) 0.0000 -0.0135 0.0632 0.0115 0.0284 0.9064 -0.0101 -0.3206 0.0000 0.0000 0.1658 0.0000 0.0000 -0.2048 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 0.0003 0.0000 -0.0132 0.3305 -0.0372 0.9345 0.0000 -0.0001 0.0980 0.0000 0.0000 0.0795 0.0000 44. (0.00061) RY*( 3) C 3 s( 0.00%)p 1.00( 1.61%)d61.12( 98.39%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1266 -0.0001 -0.3727 -0.9192 0.0000 0.0000 45. (0.00040) RY*( 4) C 3 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0081 -0.9338 0.0000 0.2677 -0.2371 0.0000 -0.0001 46. (0.00023) RY*( 5) C 3 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1068 -0.0189 -0.0161 0.0067 0.0053 0.0000 0.0001 -0.1127 0.0000 0.0002 0.1389 0.0359 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.64%)d60.10( 98.36%) 48. (0.00005) RY*( 7) C 3 s( 55.11%)p 0.01( 0.29%)d 0.81( 44.59%) 49. (0.00001) RY*( 8) C 3 s( 15.13%)p 0.43( 6.50%)d 5.18( 78.37%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 51. (0.00001) RY*(10) C 3 s( 32.75%)p 0.02( 0.65%)d 2.03( 66.60%) 52. (0.00483) RY*( 1) C 4 s( 0.43%)p99.99( 92.53%)d16.28( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0229 0.7311 0.0196 0.6244 0.0000 0.0000 -0.2603 0.0000 0.0000 -0.0411 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 0.0003 0.0000 -0.0256 0.6438 0.0300 -0.7537 0.0000 -0.0002 -0.0196 0.0000 0.0000 0.1246 0.0000 54. (0.00061) RY*( 3) C 4 s( 0.00%)p 1.00( 1.60%)d61.33( 98.40%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1264 0.0001 -0.6775 0.7245 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 -0.0001 0.0000 0.0001 -0.0081 -0.9339 0.0000 0.1650 0.3171 0.0001 0.0000 56. (0.00023) RY*( 5) C 4 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1067 -0.0152 -0.0132 -0.0130 -0.0108 0.0000 -0.0001 0.1767 0.0002 -0.0002 0.0278 0.0359 57. (0.00010) RY*( 6) C 4 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 58. (0.00005) RY*( 7) C 4 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 59. (0.00001) RY*( 8) C 4 s( 6.80%)p 1.05( 7.12%)d12.67( 86.09%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 61. (0.00001) RY*(10) C 4 s( 41.10%)p 0.00( 0.03%)d 1.43( 58.87%) 62. (0.00483) RY*( 1) C 5 s( 0.43%)p99.99( 92.53%)d16.25( 7.03%) 0.0000 -0.0135 0.0633 0.0116 -0.0055 -0.1755 0.0296 0.9453 0.0000 0.0000 0.0945 0.0000 0.0000 0.2459 0.0306 63. (0.00273) RY*( 2) C 5 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0002 0.0000 0.0388 -0.9746 0.0072 -0.1809 0.0000 -0.0001 -0.1178 0.0000 0.0000 0.0451 0.0000 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.60%)d61.61( 98.40%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1261 -0.0001 0.9825 0.1370 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 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0081 0.9339 0.0000 -0.0709 -0.3503 0.0000 -0.0001 66. (0.00023) RY*( 5) C 5 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1068 0.0037 0.0032 -0.0197 -0.0168 0.0000 -0.0001 -0.0636 -0.0001 0.0000 -0.1671 0.0360 67. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.64%)d60.08( 98.36%) 68. (0.00005) RY*( 7) C 5 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 69. (0.00001) RY*( 8) C 5 s( 6.72%)p 1.06( 7.12%)d12.82( 86.16%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 71. (0.00001) RY*(10) C 5 s( 41.15%)p 0.00( 0.03%)d 1.43( 58.82%) 72. (0.00483) RY*( 1) C 6 s( 0.43%)p99.99( 92.53%)d16.31( 7.04%) 0.0000 -0.0135 0.0632 0.0115 -0.0284 -0.9063 0.0100 0.3210 0.0000 0.0000 0.1658 0.0000 0.0000 -0.2048 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 0.0001 0.0000 -0.0132 0.3309 -0.0372 0.9344 0.0000 0.0001 -0.0981 0.0000 0.0000 -0.0793 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.60%)d61.54( 98.40%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1262 -0.0001 0.2887 0.9490 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 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0081 0.9339 0.0000 0.3571 0.0155 0.0000 0.0001 76. (0.00023) RY*( 5) C 6 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1068 0.0188 0.0160 -0.0067 -0.0057 0.0000 0.0000 -0.1119 0.0000 -0.0001 0.1395 0.0359 77. (0.00010) RY*( 6) C 6 s( 0.00%)p 1.00( 1.64%)d60.10( 98.36%) 78. (0.00005) RY*( 7) C 6 s( 55.11%)p 0.01( 0.29%)d 0.81( 44.60%) 79. (0.00001) RY*( 8) C 6 s( 15.13%)p 0.43( 6.50%)d 5.18( 78.37%) 80. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 81. (0.00001) RY*(10) C 6 s( 32.75%)p 0.02( 0.65%)d 2.03( 66.60%) 82. (0.00083) RY*( 1) H 7 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0060 0.0051 0.0000 83. (0.00012) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 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. (0.00083) RY*( 1) H 8 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0015 0.0078 0.0000 87. (0.00012) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 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 -0.0075 0.0027 -0.0001 91. (0.00012) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0001 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 -0.0060 -0.0052 0.0000 95. (0.00012) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 -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. (0.00083) RY*( 1) H 11 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0014 -0.0078 0.0000 99. (0.00012) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 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 0.0075 -0.0026 0.0000 103. (0.00012) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 -0.0001 1.0000 104. (0.00006) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 105. (0.00001) RY*( 4) H 12 s( 0.06%)p99.99( 99.94%) 106. (0.01576) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.7508 0.0048 -0.2875 -0.0354 0.0001 0.0000 -0.0092 0.0000 0.0000 0.0138 -0.0109 ( 50.00%) -0.7071* C 2 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 -0.7645 -0.0260 0.2488 -0.0245 0.0000 0.0000 -0.0116 0.0000 0.0000 0.0119 -0.0109 107. (0.01576) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.1669 -0.0342 0.7864 0.0103 0.0000 0.0000 -0.0045 0.0000 0.0000 -0.0160 -0.0109 ( 50.00%) -0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.1263 -0.0282 -0.7940 -0.0219 0.0000 0.0000 -0.0073 0.0000 0.0000 -0.0149 -0.0109 108. (0.33241) 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 -0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0066 0.0183 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 -0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0128 -0.0147 0.0000 0.0000 109. (0.01225) BD*( 1) C 1 - H 7 ( 37.96%) 0.6161* C 1 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.6377 0.0111 -0.5450 0.0095 0.0000 0.0000 0.0164 0.0000 0.0000 0.0026 -0.0105 ( 62.04%) -0.7876* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0173 0.0148 0.0000 110. (0.01576) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.21%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5933 0.0079 -0.0006 -0.6244 -0.0331 -0.5064 0.0135 0.0000 0.0000 -0.0165 0.0000 0.0000 -0.0011 0.0109 ( 50.00%) -0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5933 0.0079 -0.0006 0.5977 -0.0082 0.5377 0.0348 -0.0001 0.0000 -0.0161 0.0000 0.0000 -0.0041 0.0109 111. (0.33240) 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 -0.0064 -0.0184 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 -0.0001 0.0000 0.0000 0.0000 -0.9997 0.0133 0.0000 0.0192 0.0034 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 0.1529 -0.0027 -0.8248 0.0144 0.0000 0.0000 -0.0060 0.0000 0.0000 -0.0155 -0.0105 ( 62.04%) -0.7876* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0042 0.0224 0.0000 113. (0.01577) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 0.1264 -0.0282 -0.7940 -0.0218 0.0000 0.0000 0.0073 0.0000 0.0000 0.0149 0.0109 ( 50.00%) -0.7071* C 4 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 -0.1669 -0.0342 0.7865 0.0103 0.0000 0.0000 0.0045 0.0000 0.0000 0.0160 0.0109 114. (0.01225) BD*( 1) C 3 - H 9 ( 37.96%) 0.6161* C 3 s( 29.58%)p 2.38( 70.38%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 -0.7908 0.0138 0.2798 -0.0049 0.0001 0.0000 0.0105 0.0000 0.0000 -0.0129 0.0105 ( 62.04%) -0.7876* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0215 -0.0076 0.0000 115. (0.01576) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.7508 -0.0048 0.2875 0.0354 0.0001 0.0000 -0.0092 0.0000 0.0000 0.0138 -0.0109 ( 50.00%) -0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.7645 0.0260 -0.2487 0.0245 0.0000 0.0000 -0.0116 0.0000 0.0000 0.0119 -0.0109 116. (0.33241) 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 -0.0001 0.0000 0.9997 -0.0133 0.0000 -0.0191 -0.0037 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 0.0125 -0.0149 0.0000 0.0000 117. (0.01225) BD*( 1) C 4 - H 10 ( 37.96%) 0.6161* C 4 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 -0.6378 0.0111 -0.5449 0.0095 0.0000 0.0000 -0.0164 0.0000 0.0000 -0.0026 0.0105 ( 62.04%) -0.7876* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0173 0.0148 0.0000 118. (0.01576) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 0.6244 0.0330 0.5064 -0.0135 0.0001 0.0000 -0.0165 0.0000 0.0000 -0.0011 0.0109 ( 50.00%) -0.7071* C 6 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 -0.5978 0.0082 -0.5377 -0.0347 -0.0001 0.0000 -0.0161 0.0000 0.0000 -0.0041 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 0.1531 -0.0027 -0.8248 0.0143 0.0000 0.0000 0.0060 0.0000 0.0000 0.0155 0.0105 ( 62.04%) -0.7876* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0042 0.0224 0.0000 120. (0.01225) BD*( 1) C 6 - H 12 ( 37.96%) 0.6161* C 6 s( 29.58%)p 2.38( 70.38%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.7907 0.0138 0.2800 -0.0049 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0129 -0.0105 ( 62.04%) -0.7876* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0215 -0.0076 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 90.0 340.5 90.0 336.9 3.6 90.0 164.2 3.6 2. BD ( 1) C 1 - C 6 90.0 100.5 90.0 104.2 3.7 90.0 276.9 3.7 3. BD ( 2) C 1 - C 6 90.0 100.5 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 40.5 90.0 36.9 3.6 90.0 224.2 3.7 6. BD ( 2) C 2 - C 3 90.0 40.5 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 100.5 90.0 96.9 3.7 90.0 284.2 3.7 10. BD ( 1) C 4 - C 5 90.0 160.5 90.0 156.9 3.7 90.0 344.2 3.6 11. BD ( 2) C 4 - C 5 90.0 160.5 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 220.5 90.0 216.9 3.6 90.0 44.2 3.7 108. BD*( 2) C 1 - C 6 90.0 100.5 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 40.5 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 160.5 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 42. RY*( 1) C 3 0.71 1.96 0.034 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 1.41 1.40 0.040 1. BD ( 1) C 1 - C 2 / 72. RY*( 1) C 6 0.72 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 2.50 1.27 0.050 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.033 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 2.50 1.27 0.050 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 8 1.13 1.17 0.033 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 9 2.32 1.17 0.047 1. BD ( 1) C 1 - C 2 /120. BD*( 1) C 6 - H 12 2.32 1.17 0.047 2. BD ( 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 2.50 1.27 0.050 2. BD ( 1) C 1 - C 6 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.033 2. BD ( 1) C 1 - C 6 /112. BD*( 1) C 2 - H 8 2.31 1.17 0.046 2. BD ( 1) C 1 - C 6 /118. BD*( 1) C 5 - C 6 2.50 1.27 0.050 2. BD ( 1) C 1 - C 6 /119. BD*( 1) C 5 - H 11 2.31 1.17 0.046 2. BD ( 1) C 1 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.033 3. BD ( 2) C 1 - C 6 / 35. RY*( 4) C 2 1.48 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 2.50 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 0.033 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 2.50 1.27 0.050 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.033 5. BD ( 1) C 2 - C 3 /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 3.57 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 2.50 1.27 0.050 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 8 2.32 1.17 0.047 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.033 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 2.50 1.27 0.050 8. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - H 10 1.13 1.17 0.033 8. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 11 2.32 1.17 0.047 9. BD ( 1) C 3 - H 9 / 32. RY*( 1) C 2 1.11 1.79 0.040 9. BD ( 1) C 3 - H 9 / 52. RY*( 1) C 4 1.11 1.79 0.040 9. BD ( 1) C 3 - H 9 /106. BD*( 1) C 1 - C 2 3.57 1.10 0.056 9. BD ( 1) C 3 - H 9 /110. BD*( 1) C 2 - C 3 0.78 1.10 0.026 9. BD ( 1) C 3 - H 9 /113. BD*( 1) C 3 - C 4 0.78 1.10 0.026 9. BD ( 1) C 3 - H 9 /115. BD*( 1) C 4 - C 5 3.56 1.10 0.056 10. BD ( 1) C 4 - C 5 / 42. RY*( 1) C 3 0.72 1.96 0.034 10. BD ( 1) C 4 - C 5 / 43. RY*( 2) C 3 1.41 1.40 0.040 10. BD ( 1) C 4 - C 5 / 72. RY*( 1) C 6 0.72 1.96 0.034 10. BD ( 1) C 4 - C 5 / 73. RY*( 2) C 6 1.41 1.40 0.040 10. BD ( 1) C 4 - C 5 /113. BD*( 1) C 3 - C 4 2.50 1.27 0.050 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 9 2.31 1.17 0.046 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 10 1.13 1.17 0.033 10. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - C 6 2.50 1.27 0.050 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.033 10. BD ( 1) C 4 - C 5 /120. BD*( 1) C 6 - H 12 2.31 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 3.57 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 0.71 1.96 0.034 13. BD ( 1) C 5 - C 6 / 53. RY*( 2) C 4 1.41 1.40 0.040 13. BD ( 1) C 5 - C 6 /107. BD*( 1) C 1 - C 6 2.50 1.27 0.050 13. BD ( 1) C 5 - C 6 /109. BD*( 1) C 1 - H 7 2.32 1.17 0.047 13. BD ( 1) C 5 - C 6 /115. BD*( 1) C 4 - C 5 2.50 1.27 0.050 13. BD ( 1) C 5 - C 6 /117. BD*( 1) C 4 - H 10 2.32 1.17 0.047 13. BD ( 1) C 5 - C 6 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.033 13. BD ( 1) C 5 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.033 14. BD ( 1) C 5 - H 11 / 52. RY*( 1) C 4 1.11 1.79 0.040 14. BD ( 1) C 5 - H 11 / 72. RY*( 1) C 6 1.11 1.79 0.040 14. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 6 3.56 1.10 0.056 14. BD ( 1) C 5 - H 11 /113. BD*( 1) C 3 - C 4 3.57 1.10 0.056 14. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 0.78 1.10 0.026 14. BD ( 1) C 5 - H 11 /118. BD*( 1) C 5 - C 6 0.78 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 0.67 10.53 0.075 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.62 10.76 0.118 17. CR ( 1) C 2 / 43. RY*( 2) C 3 1.62 10.76 0.118 17. CR ( 1) C 2 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.078 17. CR ( 1) C 2 /109. BD*( 1) C 1 - H 7 0.66 10.53 0.075 17. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.078 17. CR ( 1) C 2 /114. BD*( 1) C 3 - H 9 0.67 10.53 0.075 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.62 10.76 0.118 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.62 10.76 0.118 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 18. CR ( 1) C 3 /112. BD*( 1) C 2 - H 8 0.67 10.53 0.075 18. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 18. CR ( 1) C 3 /117. BD*( 1) C 4 - H 10 0.66 10.53 0.075 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.62 10.76 0.118 19. CR ( 1) C 4 / 63. RY*( 2) C 5 1.62 10.76 0.118 19. CR ( 1) C 4 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 19. CR ( 1) C 4 /114. BD*( 1) C 3 - H 9 0.66 10.53 0.075 19. CR ( 1) C 4 /118. BD*( 1) C 5 - C 6 0.72 10.63 0.078 19. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.67 10.53 0.075 20. CR ( 1) C 5 / 53. RY*( 2) C 4 1.62 10.76 0.118 20. CR ( 1) C 5 / 73. RY*( 2) C 6 1.62 10.76 0.118 20. CR ( 1) C 5 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.078 20. CR ( 1) C 5 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.078 20. CR ( 1) C 5 /117. BD*( 1) C 4 - H 10 0.67 10.53 0.075 20. CR ( 1) C 5 /120. BD*( 1) C 6 - H 12 0.66 10.53 0.075 21. CR ( 1) C 6 / 23. RY*( 2) C 1 1.62 10.76 0.118 21. CR ( 1) C 6 / 63. RY*( 2) C 5 1.62 10.76 0.118 21. CR ( 1) C 6 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 21. CR ( 1) C 6 /109. BD*( 1) C 1 - H 7 0.67 10.53 0.075 21. CR ( 1) C 6 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 21. CR ( 1) C 6 /119. BD*( 1) C 5 - H 11 0.66 10.53 0.075 108. BD*( 2) C 1 - C 6 / 25. RY*( 4) C 1 1.70 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 1.98096 -0.68184 110(g),107(g),120(v),114(v) 43(v),73(v),109(g),112(g) 72(v),42(v) 2. BD ( 1) C 1 - C 6 1.98097 -0.68199 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 1.66532 -0.23794 116(v),111(v),35(v),65(v) 4. BD ( 1) C 1 - H 7 1.98305 -0.51236 118(v),110(v),72(v),32(v) 107(g),106(g) 5. BD ( 1) C 2 - C 3 1.98098 -0.68202 106(g),113(g),117(v),109(v) 23(v),53(v),114(g),112(g) 52(v),22(v) 6. BD ( 2) C 2 - C 3 1.66534 -0.23795 116(v),108(v),25(v),55(v) 7. BD ( 1) C 2 - H 8 1.98305 -0.51233 113(v),107(v),42(v),22(v) 110(g),106(g) 8. BD ( 1) C 3 - C 4 1.98096 -0.68183 110(g),115(g),112(v),119(v) 33(v),63(v),114(g),117(g) 62(v),32(v) 9. BD ( 1) C 3 - H 9 1.98305 -0.51236 106(v),115(v),32(v),52(v) 110(g),113(g) 10. BD ( 1) C 4 - C 5 1.98098 -0.68200 118(g),113(g),114(v),120(v) 73(v),43(v),117(g),119(g) 42(v),72(v) 11. BD ( 2) C 4 - C 5 1.66533 -0.23794 108(v),111(v),45(v),75(v) 12. BD ( 1) C 4 - H 10 1.98305 -0.51236 118(v),110(v),62(v),42(v) 115(g),113(g) 13. BD ( 1) C 5 - C 6 1.98096 -0.68186 115(g),107(g),109(v),117(v) 53(v),23(v),119(g),120(g) 22(v),52(v) 14. BD ( 1) C 5 - H 11 1.98305 -0.51233 113(v),107(v),52(v),72(v) 115(g),118(g) 15. BD ( 1) C 6 - H 12 1.98305 -0.51236 106(v),115(v),22(v),62(v) 107(g),118(g) 16. CR ( 1) C 1 1.99911 -10.04057 73(v),33(v),110(v),118(v) 120(v),112(v) 17. CR ( 1) C 2 1.99911 -10.04056 43(v),23(v),113(v),107(v) 114(v),109(v) 18. CR ( 1) C 3 1.99911 -10.04056 33(v),53(v),106(v),115(v) 112(v),117(v) 19. CR ( 1) C 4 1.99911 -10.04057 63(v),43(v),118(v),110(v) 119(v),114(v) 20. CR ( 1) C 5 1.99911 -10.04056 53(v),73(v),113(v),107(v) 117(v),120(v) 21. CR ( 1) C 6 1.99911 -10.04056 23(v),63(v),115(v),106(v) 109(v),119(v) 22. RY*( 1) C 1 0.00483 1.27869 23. RY*( 2) C 1 0.00273 0.71506 24. RY*( 3) C 1 0.00061 1.93050 25. RY*( 4) C 1 0.00040 0.76550 26. RY*( 5) C 1 0.00023 1.11039 27. RY*( 6) C 1 0.00010 2.42555 28. RY*( 7) C 1 0.00005 3.50291 29. RY*( 8) C 1 0.00001 2.43640 30. RY*( 9) C 1 0.00000 1.79044 31. RY*( 10) C 1 0.00001 2.98782 32. RY*( 1) C 2 0.00483 1.27868 33. RY*( 2) C 2 0.00273 0.71513 34. RY*( 3) C 2 0.00061 1.93049 35. RY*( 4) C 2 0.00040 0.76559 36. RY*( 5) C 2 0.00023 1.11022 37. RY*( 6) C 2 0.00010 2.42551 38. RY*( 7) C 2 0.00005 3.50330 39. RY*( 8) C 2 0.00001 2.43638 40. RY*( 9) C 2 0.00000 1.79037 41. RY*( 10) C 2 0.00001 2.98765 42. RY*( 1) C 3 0.00483 1.27868 43. RY*( 2) C 3 0.00273 0.71504 44. RY*( 3) C 3 0.00061 1.93048 45. RY*( 4) C 3 0.00040 0.76554 46. RY*( 5) C 3 0.00023 1.11044 47. RY*( 6) C 3 0.00010 2.42559 48. RY*( 7) C 3 0.00005 3.50312 49. RY*( 8) C 3 0.00001 2.57131 50. RY*( 9) C 3 0.00000 1.79044 51. RY*( 10) C 3 0.00001 2.85266 52. RY*( 1) C 4 0.00483 1.27869 53. RY*( 2) C 4 0.00273 0.71506 54. RY*( 3) C 4 0.00061 1.93055 55. RY*( 4) C 4 0.00040 0.76546 56. RY*( 5) C 4 0.00023 1.11040 57. RY*( 6) C 4 0.00010 2.42556 58. RY*( 7) C 4 0.00005 3.50290 59. RY*( 8) C 4 0.00001 2.43746 60. RY*( 9) C 4 0.00000 1.79045 61. RY*( 10) C 4 0.00001 2.98679 62. RY*( 1) C 5 0.00483 1.27868 63. RY*( 2) C 5 0.00273 0.71513 64. RY*( 3) C 5 0.00061 1.93068 65. RY*( 4) C 5 0.00040 0.76541 66. RY*( 5) C 5 0.00023 1.11022 67. RY*( 6) C 5 0.00010 2.42551 68. RY*( 7) C 5 0.00005 3.50332 69. RY*( 8) C 5 0.00001 2.43639 70. RY*( 9) C 5 0.00000 1.79037 71. RY*( 10) C 5 0.00001 2.98763 72. RY*( 1) C 6 0.00483 1.27867 73. RY*( 2) C 6 0.00273 0.71504 74. RY*( 3) C 6 0.00061 1.93062 75. RY*( 4) C 6 0.00040 0.76539 76. RY*( 5) C 6 0.00023 1.11045 77. RY*( 6) C 6 0.00010 2.42558 78. RY*( 7) C 6 0.00005 3.50310 79. RY*( 8) C 6 0.00001 2.57132 80. RY*( 9) C 6 0.00000 1.79044 81. RY*( 10) C 6 0.00001 2.85266 82. RY*( 1) H 7 0.00083 0.57368 83. RY*( 2) H 7 0.00012 2.23655 84. RY*( 3) H 7 0.00006 2.54065 85. RY*( 4) H 7 0.00001 3.02224 86. RY*( 1) H 8 0.00083 0.57372 87. RY*( 2) H 8 0.00012 2.23655 88. RY*( 3) H 8 0.00006 2.54066 89. RY*( 4) H 8 0.00001 3.02219 90. RY*( 1) H 9 0.00083 0.57367 91. RY*( 2) H 9 0.00012 2.23655 92. RY*( 3) H 9 0.00006 2.54065 93. RY*( 4) H 9 0.00001 3.02225 94. RY*( 1) H 10 0.00083 0.57368 95. RY*( 2) H 10 0.00012 2.23656 96. RY*( 3) H 10 0.00006 2.54065 97. RY*( 4) H 10 0.00001 3.02225 98. RY*( 1) H 11 0.00083 0.57372 99. RY*( 2) H 11 0.00012 2.23655 100. RY*( 3) H 11 0.00006 2.54067 101. RY*( 4) H 11 0.00001 3.02221 102. RY*( 1) H 12 0.00083 0.57368 103. RY*( 2) H 12 0.00012 2.23655 104. RY*( 3) H 12 0.00006 2.54064 105. RY*( 4) H 12 0.00001 3.02223 106. BD*( 1) C 1 - C 2 0.01576 0.58804 107. BD*( 1) C 1 - C 6 0.01576 0.58831 108. BD*( 2) C 1 - C 6 0.33241 0.04294 116(v),111(v),75(g),25(g) 109. BD*( 1) C 1 - H 7 0.01225 0.48659 110. BD*( 1) C 2 - C 3 0.01576 0.58836 111. BD*( 2) C 2 - C 3 0.33240 0.04295 116(v),108(v),45(g),35(g) 112. BD*( 1) C 2 - H 8 0.01225 0.48656 113. BD*( 1) C 3 - C 4 0.01577 0.58803 114. BD*( 1) C 3 - H 9 0.01225 0.48660 115. BD*( 1) C 4 - C 5 0.01576 0.58833 116. BD*( 2) C 4 - C 5 0.33241 0.04295 108(v),111(v),65(g),55(g) 117. BD*( 1) C 4 - H 10 0.01225 0.48660 118. BD*( 1) C 5 - C 6 0.01576 0.58808 119. BD*( 1) C 5 - H 11 0.01225 0.48657 120. BD*( 1) C 6 - H 12 0.01225 0.48658 ------------------------------- Total Lewis 40.77475 ( 97.0827%) Valence non-Lewis 1.16530 ( 2.7745%) Rydberg non-Lewis 0.05995 ( 0.1427%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -17.2814 -14.5862 -9.6619 0.0005 0.0007 0.0008 Low frequencies --- 413.7969 414.4697 620.8546 Diagonal vibrational polarizability: 0.2794399 0.2793601 4.1564307 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 413.7969 414.4697 620.8541 Red. masses -- 2.9404 2.9434 6.0705 Frc consts -- 0.2966 0.2979 1.3786 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.15 0.00 0.00 0.19 0.23 0.26 0.00 2 6 0.00 0.00 0.24 0.00 0.00 0.03 0.16 -0.05 0.00 3 6 0.00 0.00 -0.09 0.00 0.00 -0.22 0.22 -0.19 0.00 4 6 0.00 0.00 -0.15 0.00 0.00 0.19 -0.23 -0.26 0.00 5 6 0.00 0.00 0.24 0.00 0.00 0.03 -0.16 0.05 0.00 6 6 0.00 0.00 -0.09 0.00 0.00 -0.22 -0.22 0.19 0.00 7 1 0.00 0.00 -0.32 0.00 0.00 0.42 0.30 0.17 0.00 8 1 0.00 0.00 0.52 0.00 0.00 0.07 -0.20 -0.11 0.00 9 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.30 0.05 0.00 10 1 0.00 0.00 -0.32 0.00 0.00 0.42 -0.30 -0.17 0.00 11 1 0.00 0.00 0.52 0.00 0.00 0.07 0.20 0.11 0.00 12 1 0.00 0.00 -0.20 0.00 0.00 -0.48 -0.30 -0.05 0.00 4 5 6 A A A Frequencies -- 620.9438 693.3688 718.2382 Red. masses -- 6.0707 1.0848 3.8753 Frc consts -- 1.3791 0.3073 1.1778 IR Inten -- 0.0000 74.2532 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 -0.03 0.35 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 0.27 0.03 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 0.18 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 0.03 -0.35 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 -0.27 -0.03 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 0.06 -0.23 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 -0.11 0.34 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 0.17 -0.24 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 -0.06 0.23 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 0.11 -0.34 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 -0.17 0.24 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 A A A Frequencies -- 864.3431 864.5069 973.7672 Red. masses -- 1.2476 1.2475 1.3596 Frc consts -- 0.5491 0.5493 0.7596 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 0.06 2 6 0.00 0.00 -0.09 0.00 0.00 0.01 0.00 0.00 -0.10 3 6 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 0.04 4 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.06 5 6 0.00 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 -0.10 6 6 0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 0.04 7 1 0.00 0.00 0.32 0.00 0.00 0.47 0.00 0.00 -0.34 8 1 0.00 0.00 0.57 0.00 0.00 -0.04 0.00 0.00 0.56 9 1 0.00 0.00 0.25 0.00 0.00 -0.51 0.00 0.00 -0.22 10 1 0.00 0.00 -0.32 0.00 0.00 -0.47 0.00 0.00 -0.34 11 1 0.00 0.00 -0.57 0.00 0.00 0.04 0.00 0.00 0.56 12 1 0.00 0.00 -0.25 0.00 0.00 0.51 0.00 0.00 -0.22 10 11 12 A A A Frequencies -- 974.1393 1012.6793 1017.9234 Red. masses -- 1.3590 1.2232 6.5554 Frc consts -- 0.7598 0.7391 4.0020 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 -0.06 -0.22 -0.19 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.06 -0.05 0.29 0.00 3 6 0.00 0.00 0.10 0.00 0.00 -0.06 0.27 -0.10 0.00 4 6 0.00 0.00 -0.08 0.00 0.00 0.06 -0.22 -0.19 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.06 -0.05 0.29 0.00 6 6 0.00 0.00 0.10 0.00 0.00 0.06 0.27 -0.10 0.00 7 1 0.00 0.00 0.45 0.00 0.00 0.40 -0.22 -0.19 0.00 8 1 0.00 0.00 0.07 0.00 0.00 -0.40 -0.05 0.28 0.00 9 1 0.00 0.00 -0.52 0.00 0.00 0.40 0.27 -0.10 0.00 10 1 0.00 0.00 0.45 0.00 0.00 -0.40 -0.22 -0.19 0.00 11 1 0.00 0.00 0.07 0.00 0.00 0.40 -0.05 0.28 0.00 12 1 0.00 0.00 -0.52 0.00 0.00 -0.40 0.27 -0.10 0.00 13 14 15 A A A Frequencies -- 1019.9281 1066.1247 1066.4792 Red. masses -- 6.0153 1.6852 1.6855 Frc consts -- 3.6868 1.1285 1.1295 IR Inten -- 0.0000 3.3878 3.3887 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.18 0.00 -0.02 0.09 0.00 0.10 0.05 0.00 2 6 -0.05 0.27 0.00 -0.05 -0.08 0.00 -0.07 0.08 0.00 3 6 -0.26 0.09 0.00 0.11 -0.03 0.00 -0.01 -0.08 0.00 4 6 -0.21 -0.18 0.00 -0.02 0.09 0.00 0.10 0.05 0.00 5 6 0.05 -0.27 0.00 -0.05 -0.08 0.00 -0.07 0.08 0.00 6 6 0.26 -0.09 0.00 0.11 -0.03 0.00 -0.01 -0.08 0.00 7 1 0.23 0.20 0.00 -0.29 0.41 0.00 0.22 -0.08 0.00 8 1 -0.06 0.30 0.00 -0.41 -0.15 0.00 -0.35 0.04 0.00 9 1 -0.28 0.10 0.00 0.14 0.03 0.00 -0.16 -0.51 0.00 10 1 -0.23 -0.20 0.00 -0.29 0.41 0.00 0.22 -0.08 0.00 11 1 0.05 -0.30 0.00 -0.41 -0.15 0.00 -0.35 0.04 0.00 12 1 0.28 -0.10 0.00 0.14 0.03 0.00 -0.16 -0.51 0.00 16 17 18 A A A Frequencies -- 1179.2887 1202.1380 1202.3605 Red. masses -- 1.0793 1.1338 1.1344 Frc consts -- 0.8844 0.9654 0.9662 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.02 0.03 0.00 -0.03 0.04 0.00 2 6 0.03 0.01 0.00 0.06 0.01 0.00 -0.01 0.00 0.00 3 6 -0.01 -0.03 0.00 -0.01 -0.03 0.00 0.02 0.05 0.00 4 6 -0.02 0.03 0.00 0.02 -0.03 0.00 0.03 -0.04 0.00 5 6 0.03 0.01 0.00 -0.06 -0.01 0.00 0.01 0.00 0.00 6 6 -0.01 -0.03 0.00 0.01 0.03 0.00 -0.02 -0.05 0.00 7 1 -0.26 0.31 0.00 -0.21 0.25 0.00 -0.31 0.36 0.00 8 1 0.40 0.07 0.00 0.56 0.10 0.00 -0.04 0.00 0.00 9 1 -0.14 -0.38 0.00 -0.08 -0.23 0.00 0.17 0.49 0.00 10 1 -0.26 0.31 0.00 0.21 -0.25 0.00 0.31 -0.36 0.00 11 1 0.40 0.07 0.00 -0.56 -0.10 0.00 0.04 0.00 0.00 12 1 -0.14 -0.38 0.00 0.08 0.23 0.00 -0.17 -0.49 0.00 19 20 21 A A A Frequencies -- 1355.9621 1380.2686 1524.1002 Red. masses -- 6.7084 1.2476 2.0368 Frc consts -- 7.2672 1.4004 2.7876 IR Inten -- 0.0000 0.0000 6.6362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.22 0.00 0.04 -0.05 0.00 0.06 -0.13 0.00 2 6 0.29 0.05 0.00 0.06 0.01 0.00 0.11 0.08 0.00 3 6 -0.10 -0.28 0.00 0.02 0.06 0.00 -0.09 0.01 0.00 4 6 -0.19 0.22 0.00 -0.04 0.05 0.00 0.06 -0.13 0.00 5 6 0.29 0.05 0.00 -0.06 -0.01 0.00 0.11 0.08 0.00 6 6 -0.10 -0.28 0.00 -0.02 -0.06 0.00 -0.09 0.01 0.00 7 1 0.19 -0.22 0.00 -0.26 0.31 0.00 -0.36 0.35 0.00 8 1 -0.28 -0.05 0.00 -0.40 -0.07 0.00 -0.43 -0.01 0.00 9 1 0.09 0.27 0.00 -0.14 -0.38 0.00 -0.09 0.10 0.00 10 1 0.18 -0.22 0.00 0.26 -0.31 0.00 -0.36 0.35 0.00 11 1 -0.28 -0.05 0.00 0.40 0.07 0.00 -0.44 -0.01 0.00 12 1 0.09 0.27 0.00 0.14 0.38 0.00 -0.09 0.10 0.00 22 23 24 A A A Frequencies -- 1524.5140 1652.8843 1653.1317 Red. masses -- 2.0363 5.3941 5.4064 Frc consts -- 2.7883 8.6828 8.7050 IR Inten -- 6.6274 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.00 -0.18 0.27 0.00 0.17 0.03 0.00 2 6 0.10 -0.06 0.00 0.11 -0.13 0.00 -0.31 -0.10 0.00 3 6 0.04 0.14 0.00 -0.02 0.26 0.00 0.18 0.19 0.00 4 6 -0.10 -0.01 0.00 0.18 -0.27 0.00 -0.17 -0.03 0.00 5 6 0.10 -0.06 0.00 -0.11 0.13 0.00 0.31 0.10 0.00 6 6 0.04 0.14 0.00 0.02 -0.26 0.00 -0.18 -0.19 0.00 7 1 0.06 -0.23 0.00 0.29 -0.28 0.00 0.05 0.19 0.00 8 1 -0.30 -0.15 0.00 -0.07 -0.18 0.00 0.40 0.03 0.00 9 1 -0.19 -0.50 0.00 -0.21 -0.24 0.00 0.02 -0.32 0.00 10 1 0.06 -0.23 0.00 -0.29 0.28 0.00 -0.05 -0.19 0.00 11 1 -0.30 -0.15 0.00 0.08 0.18 0.00 -0.40 -0.03 0.00 12 1 -0.19 -0.50 0.00 0.21 0.24 0.00 -0.01 0.31 0.00 25 26 27 A A A Frequencies -- 3175.3329 3184.7426 3185.0396 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4360 6.4992 6.5004 IR Inten -- 0.0031 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 0.02 0.02 0.00 -0.03 -0.03 0.00 2 6 -0.01 0.03 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 3 6 0.03 -0.01 0.00 -0.02 0.01 0.00 -0.04 0.01 0.00 4 6 -0.03 -0.02 0.00 -0.02 -0.02 0.00 0.03 0.03 0.00 5 6 -0.01 0.03 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 6 6 0.03 -0.01 0.00 0.03 -0.01 0.00 0.04 -0.01 0.00 7 1 0.31 0.26 0.00 -0.19 -0.16 0.00 0.39 0.33 0.00 8 1 0.08 -0.41 0.00 -0.11 0.57 0.00 0.00 -0.04 0.00 9 1 -0.38 0.13 0.00 0.30 -0.11 0.00 0.45 -0.16 0.00 10 1 0.31 0.26 0.00 0.19 0.16 0.00 -0.39 -0.33 0.00 11 1 0.07 -0.40 0.00 0.11 -0.57 0.00 -0.01 0.04 0.00 12 1 -0.38 0.14 0.00 -0.30 0.11 0.00 -0.45 0.16 0.00 28 29 30 A A A Frequencies -- 3200.4336 3200.6727 3211.1365 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.6099 6.6109 6.6811 IR Inten -- 46.6016 46.5710 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.03 0.03 0.00 -0.03 -0.02 0.00 2 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 3 6 -0.03 0.01 0.00 0.04 -0.02 0.00 0.04 -0.01 0.00 4 6 0.02 0.01 0.00 0.03 0.03 0.00 0.03 0.02 0.00 5 6 -0.01 0.05 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 6 6 -0.03 0.01 0.00 0.04 -0.02 0.00 -0.04 0.01 0.00 7 1 -0.20 -0.17 0.00 -0.39 -0.34 0.00 0.31 0.26 0.00 8 1 0.10 -0.56 0.00 0.01 -0.04 0.00 -0.07 0.40 0.00 9 1 0.31 -0.10 0.00 -0.45 0.16 0.00 -0.39 0.14 0.00 10 1 -0.20 -0.17 0.00 -0.39 -0.34 0.00 -0.31 -0.27 0.00 11 1 0.10 -0.56 0.00 0.01 -0.03 0.00 0.07 -0.40 0.00 12 1 0.30 -0.10 0.00 -0.45 0.16 0.00 0.38 -0.14 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 78.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 317.10966 317.15227 634.26193 X 0.99999 -0.00508 0.00000 Y 0.00508 0.99999 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27314 0.27310 0.13656 Rotational constants (GHZ): 5.69122 5.69046 2.84542 Zero-point vibrational energy 264216.6 (Joules/Mol) 63.14929 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 595.36 596.33 893.27 893.40 997.60 (Kelvin) 1033.38 1243.60 1243.83 1401.03 1401.57 1457.02 1464.56 1467.45 1533.91 1534.42 1696.73 1729.61 1729.93 1950.92 1985.90 2192.84 2193.43 2378.13 2378.48 4568.59 4582.13 4582.56 4604.70 4605.05 4620.10 Zero-point correction= 0.100635 (Hartree/Particle) Thermal correction to Energy= 0.105025 Thermal correction to Enthalpy= 0.105970 Thermal correction to Gibbs Free Energy= 0.073172 Sum of electronic and zero-point Energies= -232.157571 Sum of electronic and thermal Energies= -232.153180 Sum of electronic and thermal Enthalpies= -232.152236 Sum of electronic and thermal Free Energies= -232.185033 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.904 17.151 69.028 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.659 Vibrational 64.127 11.190 4.390 Vibration 1 0.777 1.440 0.913 Vibration 2 0.778 1.439 0.911 Q Log10(Q) Ln(Q) Total Bot 0.220414D-33 -33.656761 -77.497556 Total V=0 0.428482D+13 12.631932 29.086099 Vib (Bot) 0.899561D-46 -46.045970 -106.024763 Vib (Bot) 1 0.426340D+00 -0.370244 -0.852517 Vib (Bot) 2 0.425432D+00 -0.371170 -0.854650 Vib (V=0) 0.174873D+01 0.242724 0.558892 Vib (V=0) 1 0.115709D+01 0.063367 0.145907 Vib (V=0) 2 0.115650D+01 0.063146 0.145398 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.904106D+05 4.956219 11.412117 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000168095 0.000019775 -0.000002556 2 6 -0.000095879 -0.000059153 -0.000013959 3 6 -0.000070796 0.000112912 0.000010642 4 6 -0.000007632 -0.000115873 -0.000000321 5 6 -0.000064028 -0.000033042 -0.000014902 6 6 0.000067215 0.000067827 0.000014669 7 1 -0.000104217 -0.000173973 0.000003650 8 1 0.000099344 -0.000160005 0.000000400 9 1 0.000206708 -0.000004424 0.000002707 10 1 0.000089251 0.000187594 -0.000001338 11 1 -0.000086470 0.000172542 0.000004220 12 1 -0.000201591 -0.000014181 -0.000003211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206708 RMS 0.000095494 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000212167 RMS 0.000085048 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01718 0.01722 0.01823 0.02378 0.02380 Eigenvalues --- 0.02687 0.02827 0.02834 0.02889 0.10834 Eigenvalues --- 0.11338 0.11349 0.12106 0.12758 0.12772 Eigenvalues --- 0.19310 0.19489 0.19507 0.28751 0.35730 Eigenvalues --- 0.35734 0.36039 0.36051 0.36056 0.36251 Eigenvalues --- 0.41819 0.41857 0.47431 0.47446 0.51548 Angle between quadratic step and forces= 23.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031142 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63863 0.00006 0.00000 0.00001 0.00001 2.63864 R2 2.63824 0.00021 0.00000 0.00048 0.00048 2.63873 R3 2.05235 0.00020 0.00000 0.00056 0.00056 2.05291 R4 2.63819 0.00020 0.00000 0.00049 0.00049 2.63868 R5 2.05239 0.00019 0.00000 0.00050 0.00050 2.05289 R6 2.63862 0.00012 0.00000 0.00011 0.00011 2.63873 R7 2.05234 0.00021 0.00000 0.00057 0.00057 2.05290 R8 2.63824 0.00016 0.00000 0.00040 0.00040 2.63864 R9 2.05234 0.00021 0.00000 0.00058 0.00058 2.05291 R10 2.63857 0.00011 0.00000 0.00012 0.00012 2.63868 R11 2.05238 0.00019 0.00000 0.00051 0.00051 2.05289 R12 2.05235 0.00020 0.00000 0.00055 0.00055 2.05290 A1 2.09435 0.00003 0.00000 0.00015 0.00015 2.09449 A2 2.09431 0.00000 0.00000 0.00011 0.00011 2.09442 A3 2.09453 -0.00003 0.00000 -0.00026 -0.00026 2.09427 A4 2.09453 -0.00004 0.00000 -0.00021 -0.00021 2.09433 A5 2.09419 0.00002 0.00000 0.00013 0.00013 2.09432 A6 2.09446 0.00002 0.00000 0.00008 0.00008 2.09454 A7 2.09430 0.00001 0.00000 0.00006 0.00006 2.09436 A8 2.09454 -0.00002 0.00000 -0.00015 -0.00015 2.09440 A9 2.09434 0.00001 0.00000 0.00009 0.00009 2.09442 A10 2.09435 0.00003 0.00000 0.00015 0.00015 2.09449 A11 2.09428 0.00000 0.00000 -0.00001 -0.00001 2.09427 A12 2.09456 -0.00002 0.00000 -0.00014 -0.00014 2.09442 A13 2.09454 -0.00004 0.00000 -0.00021 -0.00021 2.09433 A14 2.09442 0.00000 0.00000 -0.00010 -0.00010 2.09432 A15 2.09423 0.00004 0.00000 0.00031 0.00031 2.09454 A16 2.09430 0.00002 0.00000 0.00006 0.00006 2.09436 A17 2.09458 -0.00001 0.00000 -0.00016 -0.00016 2.09442 A18 2.09430 0.00000 0.00000 0.00010 0.00010 2.09440 D1 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D2 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D3 3.14142 0.00000 0.00000 0.00018 0.00018 -3.14159 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D5 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D6 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D7 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D8 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D9 0.00020 -0.00001 0.00000 -0.00020 -0.00020 0.00000 D10 -3.14144 0.00000 0.00000 -0.00015 -0.00015 -3.14159 D11 -3.14153 0.00000 0.00000 -0.00006 -0.00006 -3.14159 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D14 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D15 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D16 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D17 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D18 -3.14149 0.00000 0.00000 -0.00010 -0.00010 -3.14159 D19 3.14150 0.00000 0.00000 0.00010 0.00010 3.14159 D20 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D21 0.00019 -0.00001 0.00000 -0.00019 -0.00019 0.00000 D22 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.001039 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-5.068447D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3961 -DE/DX = 0.0002 ! ! R3 R(1,7) 1.0861 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.3961 -DE/DX = 0.0002 ! ! R5 R(2,8) 1.0861 -DE/DX = 0.0002 ! ! R6 R(3,4) 1.3963 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.086 -DE/DX = 0.0002 ! ! R8 R(4,5) 1.3961 -DE/DX = 0.0002 ! ! R9 R(4,10) 1.086 -DE/DX = 0.0002 ! ! R10 R(5,6) 1.3963 -DE/DX = 0.0001 ! ! R11 R(5,11) 1.0861 -DE/DX = 0.0002 ! ! R12 R(6,12) 1.0861 -DE/DX = 0.0002 ! ! A1 A(2,1,6) 119.9972 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9949 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0079 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0079 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9881 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.004 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9948 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0086 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.9966 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9972 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.9934 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0094 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0083 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0014 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.9904 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9946 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0106 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.9948 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0059 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0023 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.01 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0019 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0055 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9972 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9987 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.007 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0117 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -179.9914 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.9964 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0005 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0062 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 179.9941 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 179.9969 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -0.0028 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0051 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) -179.9942 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 179.9945 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0054 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.011 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 180.0027 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 180.0001 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) -0.0082 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-115|Freq|RB3LYP|6-31G(d,p)|C6H6|JN1316|03-M ay-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||Benzene opt freq||0,1|C,1.8260042475,0.8812872849,0.00007 54413|C,3.2223060355,0.8813129909,0.0005849496|C,3.9204864552,2.090260 9312,-0.0000884553|C,3.2223733221,3.2995104656,-0.0010245063|C,1.82627 64055,3.299482638,-0.0014184466|C,1.1279911035,2.0903650771,-0.0009840 915|H,1.2830778024,-0.0593226893,0.0004347182|H,3.7651661187,-0.059360 8987,0.0013717405|H,5.0065357375,2.090293146,0.0001663169|H,3.76553394 32,4.2399778475,-0.0014522745|H,1.2831996998,4.2400242946,-0.002241816 8|H,0.0419345692,2.0905990724,-0.0013345753||Version=EM64W-G09RevD.01| State=1-A|HF=-232.2582055|RMSD=5.639e-010|RMSF=9.549e-005|ZeroPoint=0. 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Job cpu time: 0 days 0 hours 1 minutes 38.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 18:13:24 2018.