Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/366745/Gau-14407.inp" -scrdir="/scratch/webmo-13362/366745/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14408. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 14-Apr-2019 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --------------------------------- C6H10 gauche,E,E-2,4-hexadiene Cs --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.50027 B2 1.34225 B3 1.46786 B4 1.34225 B5 1.50027 B6 1.09886 B7 1.09916 B8 1.09539 B9 1.09076 B10 1.09175 B11 1.09175 B12 1.09076 B13 1.09916 B14 1.09539 B15 1.09886 A1 124.93008 A2 126.29285 A3 126.29285 A4 124.93008 A5 111.40113 A6 111.27517 A7 111.58574 A8 116.2351 A9 118.06062 A10 115.63541 A11 116.2351 A12 111.27517 A13 111.58574 A14 111.40113 D1 178.40109 D2 -29.38698 D3 178.40109 D4 121.5917 D5 -119.85691 D6 0.67746 D7 -57.8597 D8 -2.86944 D9 151.85661 D10 -179.4514 D11 -119.85691 D12 0.67746 D13 121.5917 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.500266 3 6 0 1.100449 0.000000 2.268809 4 6 0 1.135622 0.033011 3.735872 5 6 0 0.220881 0.597116 4.540036 6 6 0 0.270051 0.583352 6.039433 7 1 0 0.277724 1.602706 6.449740 8 1 0 -0.613453 0.085103 6.462890 9 1 0 1.159443 0.061326 6.408695 10 1 0 -0.625705 1.117333 4.090118 11 1 0 2.007075 -0.434787 4.198098 12 1 0 2.072433 -0.048229 1.773997 13 1 0 -0.978354 -0.009368 1.982443 14 1 0 -0.509907 0.888301 -0.398826 15 1 0 1.018499 -0.012043 -0.402987 16 1 0 -0.535960 -0.871473 -0.400969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500266 0.000000 3 C 2.521603 1.342254 0.000000 4 C 3.904800 2.507720 1.467855 0.000000 5 C 4.584459 3.105726 2.507720 1.342254 0.000000 6 C 6.073547 4.584459 3.904800 2.521603 1.500266 7 H 6.651688 5.209903 4.552552 3.250387 2.159031 8 H 6.492497 5.001120 4.531558 3.240155 2.157693 9 H 6.513021 5.043882 4.140761 2.673080 2.158671 10 H 4.285907 2.889164 2.746853 2.098455 1.090761 11 H 4.673480 3.390529 2.175584 1.091750 2.090989 12 H 2.728438 2.090989 1.091750 2.175584 3.390529 13 H 2.210734 1.090761 2.098455 2.746853 2.889164 14 H 1.099157 2.157693 3.240155 4.531558 5.001120 15 H 1.095392 2.158671 2.673080 4.140761 5.043882 16 H 1.098861 2.159031 3.250387 4.552552 5.209903 6 7 8 9 10 6 C 0.000000 7 H 1.098861 0.000000 8 H 1.099157 1.759968 0.000000 9 H 1.095392 1.776222 1.773883 0.000000 10 H 2.210734 2.572857 2.587604 3.110901 0.000000 11 H 2.728438 3.494556 3.502390 2.418956 3.058147 12 H 4.673480 5.273437 5.405319 4.725038 3.742044 13 H 4.285907 4.912562 4.496274 4.915983 2.415804 14 H 6.492497 6.930628 6.909342 7.057831 4.496274 15 H 6.513021 7.079268 7.057831 6.813536 4.915983 16 H 6.651688 7.329111 6.930628 7.079268 4.912562 11 12 13 14 15 11 H 0.000000 12 H 2.455598 0.000000 13 H 3.742044 3.058147 0.000000 14 H 5.405319 3.502390 2.587604 0.000000 15 H 4.725038 2.418956 3.110901 1.773883 0.000000 16 H 5.273437 3.494556 2.572857 1.759968 1.776222 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045223 3.036437 -0.303057 2 6 0 0.179712 1.542429 -0.328591 3 6 0 -0.045223 0.732533 0.717888 4 6 0 0.045223 -0.732533 0.717888 5 6 0 -0.179712 -1.542429 -0.328591 6 6 0 -0.045223 -3.036437 -0.303057 7 1 0 -0.988577 -3.528694 -0.577394 8 1 0 0.706718 -3.381612 -1.026649 9 1 0 0.251295 -3.397487 0.687702 10 1 0 -0.493154 -1.102645 -1.276274 11 1 0 0.302832 -1.189867 1.675177 12 1 0 -0.302832 1.189867 1.675177 13 1 0 0.493154 1.102645 -1.276274 14 1 0 -0.706718 3.381612 -1.026649 15 1 0 -0.251295 3.397487 0.687702 16 1 0 0.988577 3.528694 -0.577394 --------------------------------------------------------------------- Rotational constants (GHZ): 14.7697853 1.3562624 1.2695068 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.9236107895 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 110 RedAO= T EigKep= 1.66D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 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. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.626409908 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18277 -10.18277 -10.17965 -10.17965 -10.17935 Alpha occ. eigenvalues -- -10.17903 -0.80440 -0.76554 -0.70773 -0.64604 Alpha occ. eigenvalues -- -0.57785 -0.51988 -0.46979 -0.43746 -0.40872 Alpha occ. eigenvalues -- -0.40597 -0.39961 -0.39063 -0.36645 -0.34157 Alpha occ. eigenvalues -- -0.33578 -0.28857 -0.21054 Alpha virt. eigenvalues -- -0.01001 0.08820 0.11525 0.11967 0.12286 Alpha virt. eigenvalues -- 0.14841 0.15441 0.17369 0.17653 0.17826 Alpha virt. eigenvalues -- 0.19612 0.21069 0.25525 0.27824 0.36544 Alpha virt. eigenvalues -- 0.37030 0.46141 0.48429 0.51356 0.53856 Alpha virt. eigenvalues -- 0.54936 0.57382 0.59103 0.60625 0.62073 Alpha virt. eigenvalues -- 0.63854 0.67377 0.67739 0.71564 0.72705 Alpha virt. eigenvalues -- 0.74407 0.77339 0.78097 0.84495 0.87295 Alpha virt. eigenvalues -- 0.87997 0.88965 0.90386 0.90875 0.91860 Alpha virt. eigenvalues -- 0.92725 0.95287 0.96114 0.98573 1.00009 Alpha virt. eigenvalues -- 1.12537 1.19641 1.23501 1.26382 1.30862 Alpha virt. eigenvalues -- 1.39494 1.42948 1.45028 1.55129 1.60904 Alpha virt. eigenvalues -- 1.66231 1.76942 1.79970 1.80409 1.89543 Alpha virt. eigenvalues -- 1.92716 1.94242 1.98006 1.99407 2.12068 Alpha virt. eigenvalues -- 2.12370 2.18246 2.20537 2.28785 2.28879 Alpha virt. eigenvalues -- 2.31352 2.36058 2.40949 2.44152 2.44280 Alpha virt. eigenvalues -- 2.53669 2.69971 2.71813 2.81891 2.93459 Alpha virt. eigenvalues -- 3.11834 4.09763 4.14251 4.18508 4.31180 Alpha virt. eigenvalues -- 4.38316 4.51060 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18277 -10.18277 -10.17965 -10.17965 -10.17935 1 1 C 1S 0.02885 0.02908 0.70014 0.70125 0.04368 2 2S 0.00128 0.00137 0.03526 0.03535 0.00207 3 2PX 0.00000 -0.00001 0.00000 0.00001 0.00001 4 2PY 0.00019 0.00019 -0.00003 -0.00003 -0.00002 5 2PZ -0.00003 -0.00004 -0.00004 -0.00003 0.00001 6 3S 0.00242 0.00190 -0.01233 -0.01256 -0.00022 7 3PX -0.00005 -0.00004 -0.00004 -0.00013 -0.00003 8 3PY -0.00148 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39 3PZ 0.21609 40 4XX -0.02286 41 4YY 0.00325 42 4ZZ 0.00713 43 4XY 0.00610 44 4XZ 0.00360 45 4YZ 0.01164 46 4 C 1S 1.99182 47 2S 0.70936 48 2PX 0.58497 49 2PY 0.73810 50 2PZ 0.74184 51 3S 0.50578 52 3PX 0.42204 53 3PY 0.21010 54 3PZ 0.21609 55 4XX -0.02286 56 4YY 0.00325 57 4ZZ 0.00713 58 4XY 0.00610 59 4XZ 0.00360 60 4YZ 0.01164 61 5 C 1S 1.99183 62 2S 0.70913 63 2PX 0.57987 64 2PY 0.72919 65 2PZ 0.73788 66 3S 0.51625 67 3PX 0.40202 68 3PY 0.18840 69 3PZ 0.22119 70 4XX -0.02223 71 4YY 0.00204 72 4ZZ 0.00646 73 4XY 0.00576 74 4XZ 0.00434 75 4YZ 0.01175 76 6 C 1S 1.99184 77 2S 0.67774 78 2PX 0.71321 79 2PY 0.69949 80 2PZ 0.72125 81 3S 0.63994 82 3PX 0.35480 83 3PY 0.29780 84 3PZ 0.36389 85 4XX 0.00350 86 4YY -0.00157 87 4ZZ 0.00544 88 4XY 0.00833 89 4XZ 0.00704 90 4YZ 0.00610 91 7 H 1S 0.52380 92 2S 0.32152 93 8 H 1S 0.52334 94 2S 0.32163 95 9 H 1S 0.52616 96 2S 0.32134 97 10 H 1S 0.53264 98 2S 0.34465 99 11 H 1S 0.53334 100 2S 0.34991 101 12 H 1S 0.53334 102 2S 0.34991 103 13 H 1S 0.53264 104 2S 0.34465 105 14 H 1S 0.52334 106 2S 0.32163 107 15 H 1S 0.52616 108 2S 0.32134 109 16 H 1S 0.52380 110 2S 0.32152 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.101892 0.365001 -0.021597 0.005454 0.000235 -0.000001 2 C 0.365001 4.863473 0.685825 -0.035561 -0.015769 0.000235 3 C -0.021597 0.685825 4.840372 0.408652 -0.035561 0.005454 4 C 0.005454 -0.035561 0.408652 4.840372 0.685825 -0.021597 5 C 0.000235 -0.015769 -0.035561 0.685825 4.863473 0.365001 6 C -0.000001 0.000235 0.005454 -0.021597 0.365001 5.101892 7 H 0.000000 0.000011 -0.000164 -0.001327 -0.032040 0.367593 8 H 0.000000 -0.000006 -0.000094 -0.000930 -0.029545 0.365605 9 H 0.000000 0.000008 0.000103 -0.005334 -0.036161 0.373395 10 H -0.000108 0.005561 -0.011631 -0.044088 0.361485 -0.057176 11 H -0.000166 0.004858 -0.044003 0.353297 -0.053476 -0.011327 12 H -0.011327 -0.053476 0.353297 -0.044003 0.004858 -0.000166 13 H -0.057176 0.361485 -0.044088 -0.011631 0.005561 -0.000108 14 H 0.365605 -0.029545 -0.000930 -0.000094 -0.000006 0.000000 15 H 0.373395 -0.036161 -0.005334 0.000103 0.000008 0.000000 16 H 0.367593 -0.032040 -0.001327 -0.000164 0.000011 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 -0.000108 -0.000166 -0.011327 2 C 0.000011 -0.000006 0.000008 0.005561 0.004858 -0.053476 3 C -0.000164 -0.000094 0.000103 -0.011631 -0.044003 0.353297 4 C -0.001327 -0.000930 -0.005334 -0.044088 0.353297 -0.044003 5 C -0.032040 -0.029545 -0.036161 0.361485 -0.053476 0.004858 6 C 0.367593 0.365605 0.373395 -0.057176 -0.011327 -0.000166 7 H 0.577162 -0.037736 -0.028137 -0.000256 0.000203 0.000007 8 H -0.037736 0.577177 -0.028620 -0.000966 0.000086 0.000000 9 H -0.028137 -0.028620 0.560203 0.004634 0.007404 -0.000004 10 H -0.000256 -0.000966 0.004634 0.609487 0.007114 0.000099 11 H 0.000203 0.000086 0.007404 0.007114 0.623037 -0.003878 12 H 0.000007 0.000000 -0.000004 0.000099 -0.003878 0.623037 13 H 0.000008 -0.000009 0.000002 0.003140 0.000099 0.007114 14 H 0.000000 0.000000 0.000000 -0.000009 0.000000 0.000086 15 H 0.000000 0.000000 0.000000 0.000002 -0.000004 0.007404 16 H 0.000000 0.000000 0.000000 0.000008 0.000007 0.000203 13 14 15 16 1 C -0.057176 0.365605 0.373395 0.367593 2 C 0.361485 -0.029545 -0.036161 -0.032040 3 C -0.044088 -0.000930 -0.005334 -0.001327 4 C -0.011631 -0.000094 0.000103 -0.000164 5 C 0.005561 -0.000006 0.000008 0.000011 6 C -0.000108 0.000000 0.000000 0.000000 7 H 0.000008 0.000000 0.000000 0.000000 8 H -0.000009 0.000000 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 10 H 0.003140 -0.000009 0.000002 0.000008 11 H 0.000099 0.000000 -0.000004 0.000007 12 H 0.007114 0.000086 0.007404 0.000203 13 H 0.609487 -0.000966 0.004634 -0.000256 14 H -0.000966 0.577177 -0.028620 -0.037736 15 H 0.004634 -0.028620 0.560203 -0.028137 16 H -0.000256 -0.037736 -0.028137 0.577162 Mulliken charges: 1 1 C -0.488799 2 C -0.083902 3 C -0.128973 4 C -0.128973 5 C -0.083902 6 C -0.488799 7 H 0.154676 8 H 0.155038 9 H 0.152506 10 H 0.122704 11 H 0.116749 12 H 0.116749 13 H 0.122704 14 H 0.155038 15 H 0.152506 16 H 0.154676 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026578 2 C 0.038802 3 C -0.012224 4 C -0.012224 5 C 0.038802 6 C -0.026578 Electronic spatial extent (au): = 964.9529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2359 Tot= 0.2359 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1021 YY= -34.9290 ZZ= -35.9440 XY= -0.1255 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1104 YY= 2.0627 ZZ= 1.0477 XY= -0.1255 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2647 XYY= 0.0000 XXY= 0.0000 XXZ= -1.6270 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4639 XYZ= -1.4430 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.4201 YYYY= -1114.6425 ZZZZ= -133.7636 XXXY= -11.8657 XXXZ= 0.0000 YYYX= -11.8757 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -196.0335 XXZZ= -33.0092 YYZZ= -204.4292 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.4257 N-N= 2.099236107895D+02 E-N=-9.619119491771D+02 KE= 2.322222829995D+02 Symmetry A KE= 1.173801897125D+02 Symmetry B KE= 1.148420932870D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.182771 15.879227 2 O -10.182770 15.879444 3 O -10.179649 15.882163 4 O -10.179649 15.882328 5 O -10.179351 15.878632 6 O -10.179034 15.885524 7 O -0.804397 1.489546 8 O -0.765542 1.458719 9 O -0.707731 1.407500 10 O -0.646040 1.530815 11 O -0.577855 1.291941 12 O -0.519879 1.181952 13 O -0.469792 1.101535 14 O -0.437458 1.157659 15 O -0.408722 0.948380 16 O -0.405965 0.949688 17 O -0.399612 1.095028 18 O -0.390627 1.313835 19 O -0.366447 1.136346 20 O -0.341574 1.184769 21 O -0.335775 1.338303 22 O -0.288568 1.060252 23 O -0.210538 1.177553 24 V -0.010012 1.288336 25 V 0.088200 1.370124 26 V 0.115246 0.948843 27 V 0.119666 0.994754 28 V 0.122862 0.962864 29 V 0.148413 1.153973 30 V 0.154407 0.932731 31 V 0.173695 0.901104 32 V 0.176530 0.961164 33 V 0.178259 0.935492 34 V 0.196119 1.036800 35 V 0.210689 1.231223 36 V 0.255252 1.924990 37 V 0.278237 1.407135 38 V 0.365441 1.493277 39 V 0.370302 1.401929 40 V 0.461405 1.537190 41 V 0.484291 1.572834 42 V 0.513565 1.900362 43 V 0.538556 1.898620 44 V 0.549357 1.768935 45 V 0.573821 2.111422 46 V 0.591027 1.906297 47 V 0.606251 2.302813 48 V 0.620733 1.954270 49 V 0.638538 2.112582 50 V 0.673773 2.302088 51 V 0.677386 2.250609 52 V 0.715642 1.980047 53 V 0.727051 2.024367 54 V 0.744066 2.089531 55 V 0.773386 2.501166 56 V 0.780974 2.495689 57 V 0.844949 2.696551 58 V 0.872945 2.518259 59 V 0.879975 2.583862 60 V 0.889651 2.541964 61 V 0.903863 2.618206 62 V 0.908747 2.423117 63 V 0.918602 2.452526 64 V 0.927247 2.634163 65 V 0.952867 2.658428 66 V 0.961139 2.722613 67 V 0.985731 2.717672 68 V 1.000086 2.103713 69 V 1.125370 2.350159 70 V 1.196406 2.321668 71 V 1.235010 2.331305 72 V 1.263822 2.395875 73 V 1.308621 2.206103 74 V 1.394940 2.411422 75 V 1.429475 2.586495 76 V 1.450279 2.580024 77 V 1.551288 2.667639 78 V 1.609043 2.784515 79 V 1.662313 2.823467 80 V 1.769420 2.964786 81 V 1.799702 3.024796 82 V 1.804086 3.207325 83 V 1.895431 3.137802 84 V 1.927155 3.327848 85 V 1.942416 3.130867 86 V 1.980056 3.287146 87 V 1.994065 3.179456 88 V 2.120684 3.484937 89 V 2.123701 3.481787 90 V 2.182461 3.548122 91 V 2.205367 3.545112 92 V 2.287853 3.629435 93 V 2.288790 3.735094 94 V 2.313517 3.732138 95 V 2.360585 3.662976 96 V 2.409486 3.736622 97 V 2.441525 3.825108 98 V 2.442799 3.884642 99 V 2.536689 3.864623 100 V 2.699708 4.535683 101 V 2.718127 4.354031 102 V 2.818913 4.589336 103 V 2.934589 4.864257 104 V 3.118338 4.967706 105 V 4.097627 10.159344 106 V 4.142509 10.213920 107 V 4.185081 10.207711 108 V 4.311801 10.128940 109 V 4.383160 10.130308 110 V 4.510596 10.078528 Total kinetic energy from orbitals= 2.322222829995D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/366745/Gau-14408.EIn" output file "/scratch/webmo-13362/366745/Gau-14408.EOu" message file "/scratch/webmo-13362/366745/Gau-14408.EMs" fchk file "/scratch/webmo-13362/366745/Gau-14408.EFC" mat. el file "/scratch/webmo-13362/366745/Gau-14408.EUF" Writing Wrt12E file "/scratch/webmo-13362/366745/Gau-14408.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 6105 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C6H10 gauche,E,E-2,4-hexadiene Cs NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.17962 2 C 1 s Val( 2s) 1.11094 -0.18210 3 C 1 s Ryd( 3s) 0.00029 1.31525 4 C 1 s Ryd( 4s) 0.00001 4.18481 5 C 1 px Val( 2p) 1.23811 -0.08119 6 C 1 px Ryd( 3p) 0.00034 0.63299 7 C 1 py Val( 2p) 1.09934 -0.05102 8 C 1 py Ryd( 3p) 0.00067 0.53894 9 C 1 pz Val( 2p) 1.24851 -0.08064 10 C 1 pz Ryd( 3p) 0.00239 0.66783 11 C 1 dxy Ryd( 3d) 0.00086 1.97255 12 C 1 dxz Ryd( 3d) 0.00105 2.04516 13 C 1 dyz Ryd( 3d) 0.00052 1.97455 14 C 1 dx2y2 Ryd( 3d) 0.00081 2.16830 15 C 1 dz2 Ryd( 3d) 0.00094 2.10118 16 C 2 s Cor( 1s) 2.00000 -10.18269 17 C 2 s Val( 2s) 0.97509 -0.09529 18 C 2 s Ryd( 3s) 0.00091 1.08279 19 C 2 s Ryd( 4s) 0.00005 4.14819 20 C 2 px Val( 2p) 1.00585 -0.08498 21 C 2 px Ryd( 3p) 0.00203 0.65722 22 C 2 py Val( 2p) 1.05027 0.00428 23 C 2 py Ryd( 3p) 0.00311 0.84971 24 C 2 pz Val( 2p) 1.15026 -0.01782 25 C 2 pz Ryd( 3p) 0.00307 0.84204 26 C 2 dxy Ryd( 3d) 0.00050 1.94890 27 C 2 dxz Ryd( 3d) 0.00065 1.95400 28 C 2 dyz Ryd( 3d) 0.00102 2.32722 29 C 2 dx2y2 Ryd( 3d) 0.00059 2.22369 30 C 2 dz2 Ryd( 3d) 0.00085 2.21174 31 C 3 s Cor( 1s) 2.00000 -10.17921 32 C 3 s Val( 2s) 0.96874 -0.08172 33 C 3 s Ryd( 3s) 0.00088 1.17657 34 C 3 s Ryd( 4s) 0.00004 4.05032 35 C 3 px Val( 2p) 1.03299 -0.08521 36 C 3 px Ryd( 3p) 0.00115 0.65053 37 C 3 py Val( 2p) 1.07252 0.00967 38 C 3 py Ryd( 3p) 0.00353 0.81304 39 C 3 pz Val( 2p) 1.16827 -0.02382 40 C 3 pz Ryd( 3p) 0.00501 0.95177 41 C 3 dxy Ryd( 3d) 0.00057 1.96425 42 C 3 dxz Ryd( 3d) 0.00053 1.93661 43 C 3 dyz Ryd( 3d) 0.00093 2.37017 44 C 3 dx2y2 Ryd( 3d) 0.00064 2.28797 45 C 3 dz2 Ryd( 3d) 0.00092 2.21988 46 C 4 s Cor( 1s) 2.00000 -10.17921 47 C 4 s Val( 2s) 0.96874 -0.08172 48 C 4 s Ryd( 3s) 0.00088 1.17657 49 C 4 s Ryd( 4s) 0.00004 4.05032 50 C 4 px Val( 2p) 1.03299 -0.08521 51 C 4 px Ryd( 3p) 0.00115 0.65053 52 C 4 py Val( 2p) 1.07252 0.00967 53 C 4 py Ryd( 3p) 0.00353 0.81304 54 C 4 pz Val( 2p) 1.16827 -0.02382 55 C 4 pz Ryd( 3p) 0.00501 0.95177 56 C 4 dxy Ryd( 3d) 0.00057 1.96425 57 C 4 dxz Ryd( 3d) 0.00053 1.93661 58 C 4 dyz Ryd( 3d) 0.00093 2.37017 59 C 4 dx2y2 Ryd( 3d) 0.00064 2.28797 60 C 4 dz2 Ryd( 3d) 0.00092 2.21988 61 C 5 s Cor( 1s) 2.00000 -10.18269 62 C 5 s Val( 2s) 0.97509 -0.09529 63 C 5 s Ryd( 3s) 0.00091 1.08279 64 C 5 s Ryd( 4s) 0.00005 4.14819 65 C 5 px Val( 2p) 1.00585 -0.08498 66 C 5 px Ryd( 3p) 0.00203 0.65722 67 C 5 py Val( 2p) 1.05027 0.00428 68 C 5 py Ryd( 3p) 0.00311 0.84971 69 C 5 pz Val( 2p) 1.15026 -0.01782 70 C 5 pz Ryd( 3p) 0.00307 0.84204 71 C 5 dxy Ryd( 3d) 0.00050 1.94890 72 C 5 dxz Ryd( 3d) 0.00065 1.95400 73 C 5 dyz Ryd( 3d) 0.00102 2.32722 74 C 5 dx2y2 Ryd( 3d) 0.00059 2.22369 75 C 5 dz2 Ryd( 3d) 0.00085 2.21174 76 C 6 s Cor( 1s) 1.99999 -10.17962 77 C 6 s Val( 2s) 1.11094 -0.18210 78 C 6 s Ryd( 3s) 0.00029 1.31525 79 C 6 s Ryd( 4s) 0.00001 4.18481 80 C 6 px Val( 2p) 1.23811 -0.08119 81 C 6 px Ryd( 3p) 0.00034 0.63299 82 C 6 py Val( 2p) 1.09934 -0.05102 83 C 6 py Ryd( 3p) 0.00067 0.53894 84 C 6 pz Val( 2p) 1.24851 -0.08064 85 C 6 pz Ryd( 3p) 0.00239 0.66783 86 C 6 dxy Ryd( 3d) 0.00086 1.97255 87 C 6 dxz Ryd( 3d) 0.00105 2.04516 88 C 6 dyz Ryd( 3d) 0.00052 1.97455 89 C 6 dx2y2 Ryd( 3d) 0.00081 2.16830 90 C 6 dz2 Ryd( 3d) 0.00094 2.10118 91 H 7 s Val( 1s) 0.75933 0.09818 92 H 7 s Ryd( 2s) 0.00111 0.66073 93 H 8 s Val( 1s) 0.75831 0.09730 94 H 8 s Ryd( 2s) 0.00109 0.66108 95 H 9 s Val( 1s) 0.76538 0.10212 96 H 9 s Ryd( 2s) 0.00100 0.67175 97 H 10 s Val( 1s) 0.78039 0.10694 98 H 10 s Ryd( 2s) 0.00132 0.64883 99 H 11 s Val( 1s) 0.77499 0.10551 100 H 11 s Ryd( 2s) 0.00131 0.62674 101 H 12 s Val( 1s) 0.77499 0.10551 102 H 12 s Ryd( 2s) 0.00131 0.62674 103 H 13 s Val( 1s) 0.78039 0.10694 104 H 13 s Ryd( 2s) 0.00132 0.64883 105 H 14 s Val( 1s) 0.75831 0.09730 106 H 14 s Ryd( 2s) 0.00109 0.66108 107 H 15 s Val( 1s) 0.76538 0.10212 108 H 15 s Ryd( 2s) 0.00100 0.67175 109 H 16 s Val( 1s) 0.75933 0.09818 110 H 16 s Ryd( 2s) 0.00111 0.66073 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.70478 1.99999 4.69690 0.00789 6.70478 C 2 -0.19424 2.00000 4.18148 0.01277 6.19424 C 3 -0.25672 2.00000 4.24252 0.01421 6.25672 C 4 -0.25672 2.00000 4.24252 0.01421 6.25672 C 5 -0.19424 2.00000 4.18148 0.01277 6.19424 C 6 -0.70478 1.99999 4.69690 0.00789 6.70478 H 7 0.23956 0.00000 0.75933 0.00111 0.76044 H 8 0.24059 0.00000 0.75831 0.00109 0.75941 H 9 0.23362 0.00000 0.76538 0.00100 0.76638 H 10 0.21829 0.00000 0.78039 0.00132 0.78171 H 11 0.22369 0.00000 0.77499 0.00131 0.77631 H 12 0.22369 0.00000 0.77499 0.00131 0.77631 H 13 0.21829 0.00000 0.78039 0.00132 0.78171 H 14 0.24059 0.00000 0.75831 0.00109 0.75941 H 15 0.23362 0.00000 0.76538 0.00100 0.76638 H 16 0.23956 0.00000 0.75933 0.00111 0.76044 ==================================================================== * Total * 0.00000 11.99997 33.91859 0.08144 46.00000 Natural Population --------------------------------------------------------- Core 11.99997 ( 99.9998% of 12) Valence 33.91859 ( 99.7606% of 34) Natural Minimal Basis 45.91856 ( 99.8230% of 46) Natural Rydberg Basis 0.08144 ( 0.1770% of 46) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.59) C 2 [core]2s( 0.98)2p( 3.21)3p( 0.01) C 3 [core]2s( 0.97)2p( 3.27)3p( 0.01) C 4 [core]2s( 0.97)2p( 3.27)3p( 0.01) C 5 [core]2s( 0.98)2p( 3.21)3p( 0.01) C 6 [core]2s( 1.11)2p( 3.59) H 7 1s( 0.76) H 8 1s( 0.76) H 9 1s( 0.77) H 10 1s( 0.78) H 11 1s( 0.77) H 12 1s( 0.77) H 13 1s( 0.78) H 14 1s( 0.76) H 15 1s( 0.77) H 16 1s( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 45.58740 0.41260 6 17 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99997 (100.000% of 12) Valence Lewis 33.58743 ( 98.787% of 34) ================== ============================= Total Lewis 45.58740 ( 99.103% of 46) ----------------------------------------------------- Valence non-Lewis 0.35949 ( 0.781% of 46) Rydberg non-Lewis 0.05311 ( 0.115% of 46) ================== ============================= Total non-Lewis 0.41260 ( 0.897% of 46) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.98797) BD ( 1) C 1- C 2 ( 50.41%) 0.7100* C 1 s( 29.08%)p 2.44( 70.86%)d 0.00( 0.06%) 0.0000 0.5391 -0.0134 0.0002 0.0759 0.0034 -0.8382 -0.0103 -0.0132 -0.0063 -0.0037 0.0000 0.0011 -0.0204 -0.0120 ( 49.59%) 0.7042* C 2 s( 33.10%)p 2.02( 66.84%)d 0.00( 0.05%) 0.0000 0.5753 -0.0066 0.0005 -0.0726 0.0026 0.8139 0.0092 0.0202 -0.0163 -0.0044 -0.0019 0.0016 -0.0210 -0.0088 8. (1.97896) BD ( 1) C 1- H 14 ( 62.00%) 0.7874* C 1 s( 23.39%)p 3.27( 76.52%)d 0.00( 0.08%) 0.0000 0.4836 0.0039 -0.0001 -0.6044 0.0005 0.2649 0.0086 -0.5741 0.0074 -0.0091 0.0234 -0.0092 0.0093 0.0051 ( 38.00%) 0.6164* H 14 s(100.00%) 1.0000 0.0017 9. (1.99081) BD ( 1) C 1- H 15 ( 61.77%) 0.7859* C 1 s( 24.08%)p 3.15( 75.84%)d 0.00( 0.08%) 0.0000 0.4907 0.0039 0.0000 -0.2346 0.0015 0.2815 0.0117 0.7899 -0.0093 -0.0042 -0.0124 0.0134 -0.0012 0.0214 ( 38.23%) 0.6183* H 15 s(100.00%) 1.0000 0.0012 10. (1.98059) BD ( 1) C 1- H 16 ( 61.99%) 0.7873* C 1 s( 23.46%)p 3.26( 76.45%)d 0.00( 0.08%) 0.0000 0.4844 0.0038 -0.0001 0.7567 -0.0058 0.3830 0.0080 -0.2123 0.0060 0.0176 -0.0117 -0.0057 0.0145 -0.0119 ( 38.01%) 0.6165* H 16 s(100.00%) 1.0000 0.0018 11. (1.98526) BD ( 1) C 2- C 3 ( 49.70%) 0.7050* C 2 s( 38.60%)p 1.59( 61.34%)d 0.00( 0.07%) 0.0000 0.6211 -0.0143 -0.0015 -0.2252 0.0000 -0.4732 -0.0169 0.5815 0.0183 0.0056 -0.0089 -0.0196 -0.0086 0.0106 ( 50.30%) 0.7093* C 3 s( 38.45%)p 1.60( 61.48%)d 0.00( 0.06%) 0.0000 0.6199 -0.0163 -0.0001 0.0347 0.0067 0.4566 0.0234 -0.6359 -0.0134 0.0027 -0.0048 -0.0191 -0.0090 0.0130 12. (1.92423) BD ( 2) C 2- C 3 ( 48.96%) 0.6997* C 2 s( 0.37%)p99.99( 99.56%)d 0.19( 0.07%) 0.0000 0.0610 -0.0035 0.0003 0.9420 -0.0230 0.0329 -0.0074 0.3263 -0.0047 -0.0140 0.0187 -0.0043 -0.0046 0.0110 ( 51.04%) 0.7144* C 3 s( 0.35%)p99.99( 99.59%)d 0.16( 0.06%) 0.0000 0.0593 -0.0024 -0.0002 0.9744 -0.0198 0.1053 -0.0014 0.1866 -0.0091 0.0118 -0.0186 0.0006 0.0033 -0.0083 13. (1.97894) BD ( 1) C 2- H 13 ( 61.11%) 0.7817* C 2 s( 27.91%)p 2.58( 72.00%)d 0.00( 0.09%) 0.0000 0.5280 0.0184 0.0010 0.2352 -0.0001 -0.3336 0.0088 -0.7438 0.0059 -0.0057 -0.0132 0.0169 -0.0045 0.0187 ( 38.89%) 0.6237* H 13 s(100.00%) 1.0000 0.0029 14. (1.97941) BD ( 1) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 33.88%)p 1.95( 66.07%)d 0.00( 0.06%) 0.0000 0.5820 -0.0043 0.0003 0.0547 -0.0023 -0.8105 -0.0080 -0.0122 0.0233 -0.0031 -0.0022 0.0007 -0.0221 -0.0092 ( 50.00%) 0.7071* C 4 s( 33.88%)p 1.95( 66.07%)d 0.00( 0.06%) 0.0000 0.5820 -0.0043 0.0003 -0.0547 0.0023 0.8105 0.0080 -0.0122 0.0233 -0.0031 0.0022 -0.0007 -0.0221 -0.0092 15. (1.97726) BD ( 1) C 3- H 12 ( 61.33%) 0.7831* C 3 s( 27.30%)p 2.66( 72.61%)d 0.00( 0.08%) 0.0000 0.5222 0.0185 -0.0004 -0.2126 0.0001 0.3491 -0.0086 0.7476 -0.0089 -0.0047 -0.0108 0.0168 -0.0056 0.0196 ( 38.67%) 0.6219* H 12 s(100.00%) 1.0000 0.0026 16. (1.98526) BD ( 1) C 4- C 5 ( 50.30%) 0.7093* C 4 s( 38.45%)p 1.60( 61.48%)d 0.00( 0.06%) 0.0000 0.6199 -0.0163 -0.0001 -0.0347 -0.0067 -0.4566 -0.0234 -0.6359 -0.0134 0.0027 0.0048 0.0191 -0.0090 0.0130 ( 49.70%) 0.7050* C 5 s( 38.60%)p 1.59( 61.34%)d 0.00( 0.07%) 0.0000 0.6211 -0.0143 -0.0015 0.2252 0.0000 0.4732 0.0169 0.5815 0.0183 0.0056 0.0089 0.0196 -0.0086 0.0106 17. (1.92423) BD ( 2) C 4- C 5 ( 51.04%) 0.7144* C 4 s( 0.35%)p99.99( 99.59%)d 0.16( 0.06%) 0.0000 0.0593 -0.0024 -0.0002 -0.9744 0.0198 -0.1053 0.0014 0.1866 -0.0091 0.0118 0.0186 -0.0006 0.0033 -0.0083 ( 48.96%) 0.6997* C 5 s( 0.37%)p99.99( 99.56%)d 0.19( 0.07%) 0.0000 0.0610 -0.0035 0.0003 -0.9420 0.0230 -0.0329 0.0074 0.3263 -0.0047 -0.0140 -0.0187 0.0043 -0.0046 0.0110 18. (1.97726) BD ( 1) C 4- H 11 ( 61.33%) 0.7831* C 4 s( 27.30%)p 2.66( 72.61%)d 0.00( 0.08%) 0.0000 0.5222 0.0185 -0.0004 0.2126 -0.0001 -0.3491 0.0086 0.7476 -0.0089 -0.0047 0.0108 -0.0168 -0.0056 0.0196 ( 38.67%) 0.6219* H 11 s(100.00%) 1.0000 0.0026 19. (1.98797) BD ( 1) C 5- C 6 ( 49.59%) 0.7042* C 5 s( 33.10%)p 2.02( 66.84%)d 0.00( 0.05%) 0.0000 0.5753 -0.0066 0.0005 0.0726 -0.0026 -0.8139 -0.0092 0.0202 -0.0163 -0.0044 0.0019 -0.0016 -0.0210 -0.0088 ( 50.41%) 0.7100* C 6 s( 29.08%)p 2.44( 70.86%)d 0.00( 0.06%) 0.0000 0.5391 -0.0134 0.0002 -0.0759 -0.0034 0.8382 0.0103 -0.0132 -0.0063 -0.0037 0.0000 -0.0011 -0.0204 -0.0120 20. (1.97894) BD ( 1) C 5- H 10 ( 61.11%) 0.7817* C 5 s( 27.91%)p 2.58( 72.00%)d 0.00( 0.09%) 0.0000 0.5280 0.0184 0.0010 -0.2352 0.0001 0.3336 -0.0088 -0.7438 0.0059 -0.0057 0.0132 -0.0169 -0.0045 0.0187 ( 38.89%) 0.6237* H 10 s(100.00%) 1.0000 0.0029 21. (1.98059) BD ( 1) C 6- H 7 ( 61.99%) 0.7873* C 6 s( 23.46%)p 3.26( 76.45%)d 0.00( 0.08%) 0.0000 0.4844 0.0038 -0.0001 -0.7567 0.0058 -0.3830 -0.0080 -0.2123 0.0060 0.0176 0.0117 0.0057 0.0145 -0.0119 ( 38.01%) 0.6165* H 7 s(100.00%) 1.0000 0.0018 22. (1.97896) BD ( 1) C 6- H 8 ( 62.00%) 0.7874* C 6 s( 23.39%)p 3.27( 76.52%)d 0.00( 0.08%) 0.0000 0.4836 0.0039 -0.0001 0.6044 -0.0005 -0.2649 -0.0086 -0.5741 0.0074 -0.0091 -0.0234 0.0092 0.0093 0.0051 ( 38.00%) 0.6164* H 8 s(100.00%) 1.0000 0.0017 23. (1.99081) BD ( 1) C 6- H 9 ( 61.77%) 0.7859* C 6 s( 24.08%)p 3.15( 75.84%)d 0.00( 0.08%) 0.0000 0.4907 0.0039 0.0000 0.2346 -0.0015 -0.2815 -0.0117 0.7899 -0.0093 -0.0042 0.0124 -0.0134 -0.0012 0.0214 ( 38.23%) 0.6183* H 9 s(100.00%) 1.0000 0.0012 ---------------- non-Lewis ---------------------------------------------------- 24. (0.00856) BD*( 1) C 1- C 2 ( 49.59%) 0.7042* C 1 s( 29.08%)p 2.44( 70.86%)d 0.00( 0.06%) 0.0000 -0.5391 0.0134 -0.0002 -0.0759 -0.0034 0.8382 0.0103 0.0132 0.0063 0.0037 0.0000 -0.0011 0.0204 0.0120 ( 50.41%) -0.7100* C 2 s( 33.10%)p 2.02( 66.84%)d 0.00( 0.05%) 0.0000 -0.5753 0.0066 -0.0005 0.0726 -0.0026 -0.8139 -0.0092 -0.0202 0.0163 0.0044 0.0019 -0.0016 0.0210 0.0088 25. (0.01025) BD*( 1) C 1- H 14 ( 38.00%) 0.6164* C 1 s( 23.39%)p 3.27( 76.52%)d 0.00( 0.08%) 0.0000 -0.4836 -0.0039 0.0001 0.6044 -0.0005 -0.2649 -0.0086 0.5741 -0.0074 0.0091 -0.0234 0.0092 -0.0093 -0.0051 ( 62.00%) -0.7874* H 14 s(100.00%) -1.0000 -0.0017 26. (0.00689) BD*( 1) C 1- H 15 ( 38.23%) 0.6183* C 1 s( 24.08%)p 3.15( 75.84%)d 0.00( 0.08%) 0.0000 -0.4907 -0.0039 0.0000 0.2346 -0.0015 -0.2815 -0.0117 -0.7899 0.0093 0.0042 0.0124 -0.0134 0.0012 -0.0214 ( 61.77%) -0.7859* H 15 s(100.00%) -1.0000 -0.0012 27. (0.01046) BD*( 1) C 1- H 16 ( 38.01%) 0.6165* C 1 s( 23.46%)p 3.26( 76.45%)d 0.00( 0.08%) 0.0000 -0.4844 -0.0038 0.0001 -0.7567 0.0058 -0.3830 -0.0080 0.2123 -0.0060 -0.0176 0.0117 0.0057 -0.0145 0.0119 ( 61.99%) -0.7873* H 16 s(100.00%) -1.0000 -0.0018 28. (0.01335) BD*( 1) C 2- C 3 ( 50.30%) 0.7093* C 2 s( 38.60%)p 1.59( 61.34%)d 0.00( 0.07%) 0.0000 0.6211 -0.0143 -0.0015 -0.2252 0.0000 -0.4732 -0.0169 0.5815 0.0183 0.0056 -0.0089 -0.0196 -0.0086 0.0106 ( 49.70%) -0.7050* C 3 s( 38.45%)p 1.60( 61.48%)d 0.00( 0.06%) 0.0000 0.6199 -0.0163 -0.0001 0.0347 0.0067 0.4566 0.0234 -0.6359 -0.0134 0.0027 -0.0048 -0.0191 -0.0090 0.0130 29. (0.08739) BD*( 2) C 2- C 3 ( 51.04%) 0.7144* C 2 s( 0.37%)p99.99( 99.56%)d 0.19( 0.07%) 0.0000 0.0610 -0.0035 0.0003 0.9420 -0.0230 0.0329 -0.0074 0.3263 -0.0047 -0.0140 0.0187 -0.0043 -0.0046 0.0110 ( 48.96%) -0.6997* C 3 s( 0.35%)p99.99( 99.59%)d 0.16( 0.06%) 0.0000 0.0593 -0.0024 -0.0002 0.9744 -0.0198 0.1053 -0.0014 0.1866 -0.0091 0.0118 -0.0186 0.0006 0.0033 -0.0083 30. (0.01750) BD*( 1) C 2- H 13 ( 38.89%) 0.6237* C 2 s( 27.91%)p 2.58( 72.00%)d 0.00( 0.09%) 0.0000 -0.5280 -0.0184 -0.0010 -0.2352 0.0001 0.3336 -0.0088 0.7438 -0.0059 0.0057 0.0132 -0.0169 0.0045 -0.0187 ( 61.11%) -0.7817* H 13 s(100.00%) -1.0000 -0.0029 31. (0.01686) BD*( 1) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 33.88%)p 1.95( 66.07%)d 0.00( 0.06%) 0.0000 0.5820 -0.0043 0.0003 0.0547 -0.0023 -0.8105 -0.0080 -0.0122 0.0233 -0.0031 -0.0022 0.0007 -0.0221 -0.0092 ( 50.00%) -0.7071* C 4 s( 33.88%)p 1.95( 66.07%)d 0.00( 0.06%) 0.0000 0.5820 -0.0043 0.0003 -0.0547 0.0023 0.8105 0.0080 -0.0122 0.0233 -0.0031 0.0022 -0.0007 -0.0221 -0.0092 32. (0.01692) BD*( 1) C 3- H 12 ( 38.67%) 0.6219* C 3 s( 27.30%)p 2.66( 72.61%)d 0.00( 0.08%) 0.0000 -0.5222 -0.0185 0.0004 0.2126 -0.0001 -0.3491 0.0086 -0.7476 0.0089 0.0047 0.0108 -0.0168 0.0056 -0.0196 ( 61.33%) -0.7831* H 12 s(100.00%) -1.0000 -0.0026 33. (0.01335) BD*( 1) C 4- C 5 ( 49.70%) 0.7050* C 4 s( 38.45%)p 1.60( 61.48%)d 0.00( 0.06%) 0.0000 -0.6199 0.0163 0.0001 0.0347 0.0067 0.4566 0.0234 0.6359 0.0134 -0.0027 -0.0048 -0.0191 0.0090 -0.0130 ( 50.30%) -0.7093* C 5 s( 38.60%)p 1.59( 61.34%)d 0.00( 0.07%) 0.0000 -0.6211 0.0143 0.0015 -0.2252 0.0000 -0.4732 -0.0169 -0.5815 -0.0183 -0.0056 -0.0089 -0.0196 0.0086 -0.0106 34. (0.08739) BD*( 2) C 4- C 5 ( 48.96%) 0.6997* C 4 s( 0.35%)p99.99( 99.59%)d 0.16( 0.06%) 0.0000 -0.0593 0.0024 0.0002 0.9744 -0.0198 0.1053 -0.0014 -0.1866 0.0091 -0.0118 -0.0186 0.0006 -0.0033 0.0083 ( 51.04%) -0.7144* C 5 s( 0.37%)p99.99( 99.56%)d 0.19( 0.07%) 0.0000 -0.0610 0.0035 -0.0003 0.9420 -0.0230 0.0329 -0.0074 -0.3263 0.0047 0.0140 0.0187 -0.0043 0.0046 -0.0110 35. (0.01692) BD*( 1) C 4- H 11 ( 38.67%) 0.6219* C 4 s( 27.30%)p 2.66( 72.61%)d 0.00( 0.08%) 0.0000 -0.5222 -0.0185 0.0004 -0.2126 0.0001 0.3491 -0.0086 -0.7476 0.0089 0.0047 -0.0108 0.0168 0.0056 -0.0196 ( 61.33%) -0.7831* H 11 s(100.00%) -1.0000 -0.0026 36. (0.00856) BD*( 1) C 5- C 6 ( 50.41%) 0.7100* C 5 s( 33.10%)p 2.02( 66.84%)d 0.00( 0.05%) 0.0000 0.5753 -0.0066 0.0005 0.0726 -0.0026 -0.8139 -0.0092 0.0202 -0.0163 -0.0044 0.0019 -0.0016 -0.0210 -0.0088 ( 49.59%) -0.7042* C 6 s( 29.08%)p 2.44( 70.86%)d 0.00( 0.06%) 0.0000 0.5391 -0.0134 0.0002 -0.0759 -0.0034 0.8382 0.0103 -0.0132 -0.0063 -0.0037 0.0000 -0.0011 -0.0204 -0.0120 37. (0.01750) BD*( 1) C 5- H 10 ( 38.89%) 0.6237* C 5 s( 27.91%)p 2.58( 72.00%)d 0.00( 0.09%) 0.0000 -0.5280 -0.0184 -0.0010 0.2352 -0.0001 -0.3336 0.0088 0.7438 -0.0059 0.0057 -0.0132 0.0169 0.0045 -0.0187 ( 61.11%) -0.7817* H 10 s(100.00%) -1.0000 -0.0029 38. (0.01046) BD*( 1) C 6- H 7 ( 38.01%) 0.6165* C 6 s( 23.46%)p 3.26( 76.45%)d 0.00( 0.08%) 0.0000 -0.4844 -0.0038 0.0001 0.7567 -0.0058 0.3830 0.0080 0.2123 -0.0060 -0.0176 -0.0117 -0.0057 -0.0145 0.0119 ( 61.99%) -0.7873* H 7 s(100.00%) -1.0000 -0.0018 39. (0.01025) BD*( 1) C 6- H 8 ( 38.00%) 0.6164* C 6 s( 23.39%)p 3.27( 76.52%)d 0.00( 0.08%) 0.0000 -0.4836 -0.0039 0.0001 -0.6044 0.0005 0.2649 0.0086 0.5741 -0.0074 0.0091 0.0234 -0.0092 -0.0093 -0.0051 ( 62.00%) -0.7874* H 8 s(100.00%) -1.0000 -0.0017 40. (0.00689) BD*( 1) C 6- H 9 ( 38.23%) 0.6183* C 6 s( 24.08%)p 3.15( 75.84%)d 0.00( 0.08%) 0.0000 -0.4907 -0.0039 0.0000 -0.2346 0.0015 0.2815 0.0117 -0.7899 0.0093 0.0042 -0.0124 0.0134 0.0012 -0.0214 ( 61.77%) -0.7859* H 9 s(100.00%) -1.0000 -0.0012 41. (0.00256) RY ( 1) C 1 s( 0.28%)p99.99( 93.41%)d22.95( 6.32%) 0.0000 -0.0023 0.0486 0.0197 0.0049 0.2530 0.0044 0.1226 -0.0188 -0.9245 -0.0639 -0.0509 0.2298 0.0074 0.0604 42. (0.00058) RY ( 2) C 1 s( 0.37%)p59.58( 22.18%)d99.99( 77.45%) 0.0000 -0.0007 0.0610 0.0017 -0.0231 -0.4518 -0.0052 0.0709 -0.0066 -0.1096 0.8146 -0.2238 0.2109 -0.0827 -0.0977 43. (0.00026) RY ( 3) C 1 s( 16.67%)p 4.70( 78.36%)d 0.30( 4.96%) 0.0000 -0.0063 0.4045 -0.0557 0.0064 -0.0905 -0.0217 0.8657 -0.0035 0.1596 -0.1656 0.0038 0.1441 0.0021 0.0380 44. (0.00002) RY ( 4) C 1 s( 59.44%)p 0.06( 3.30%)d 0.63( 37.26%) 45. (0.00002) RY ( 5) C 1 s( 15.12%)p 4.32( 65.35%)d 1.29( 19.54%) 46. (0.00000) RY ( 6) C 1 s( 52.23%)p 0.36( 18.77%)d 0.56( 29.00%) 47. (0.00000) RY ( 7) C 1 s( 16.92%)p 0.27( 4.55%)d 4.64( 78.53%) 48. (0.00000) RY ( 8) C 1 s( 3.59%)p 0.97( 3.49%)d25.85( 92.92%) 49. (0.00000) RY ( 9) C 1 s( 27.97%)p 0.22( 6.09%)d 2.36( 65.94%) 50. (0.00000) RY (10) C 1 s( 7.40%)p 0.65( 4.82%)d11.85( 87.78%) 51. (0.00390) RY ( 1) C 2 s( 2.23%)p40.44( 90.00%)d 3.49( 7.77%) 0.0000 -0.0027 0.1476 -0.0217 -0.0006 -0.1464 0.0126 0.6701 0.0182 0.6550 -0.0195 -0.0794 0.1684 0.1053 0.1777 52. (0.00200) RY ( 2) C 2 s( 2.48%)p37.12( 92.01%)d 2.22( 5.51%) 0.0000 0.0033 0.1574 -0.0011 0.0172 0.6604 -0.0159 0.5532 0.0181 -0.4208 0.2051 -0.0520 -0.0950 0.0050 -0.0364 53. (0.00159) RY ( 3) C 2 s( 2.99%)p28.12( 84.02%)d 4.35( 12.99%) 0.0000 0.0039 0.1724 -0.0122 -0.0241 -0.6298 -0.0152 0.3744 0.0046 -0.5500 -0.2677 0.1326 -0.1635 0.0579 0.1029 54. (0.00022) RY ( 4) C 2 s( 34.17%)p 0.14( 4.71%)d 1.79( 61.13%) 0.0000 0.0009 0.5782 0.0855 -0.0053 -0.0031 -0.0047 -0.1429 0.0319 -0.1600 -0.0794 -0.1520 0.7516 -0.1089 -0.0713 55. (0.00014) RY ( 5) C 2 s( 13.40%)p 0.70( 9.34%)d 5.77( 77.27%) 0.0000 0.0025 0.3027 -0.2058 0.0098 -0.2788 0.0131 -0.1208 0.0000 -0.0282 0.7745 -0.3040 -0.1838 0.2097 0.0517 56. (0.00010) RY ( 6) C 2 s( 49.29%)p 0.05( 2.29%)d 0.98( 48.42%) 57. (0.00001) RY ( 7) C 2 s( 26.11%)p 0.53( 13.80%)d 2.30( 60.09%) 58. (0.00000) RY ( 8) C 2 s( 0.59%)p 0.09( 0.05%)d99.99( 99.36%) 59. (0.00000) RY ( 9) C 2 s( 52.55%)p 0.05( 2.63%)d 0.85( 44.82%) 60. (0.00000) RY (10) C 2 s( 16.23%)p 0.09( 1.41%)d 5.07( 82.36%) 61. (0.00531) RY ( 1) C 3 s( 0.51%)p99.99( 94.10%)d10.45( 5.38%) 0.0000 0.0027 0.0712 0.0088 -0.0031 0.0226 -0.0202 -0.5071 -0.0181 -0.8262 0.0102 -0.0677 0.1727 0.0707 0.1195 62. (0.00260) RY ( 2) C 3 s( 2.44%)p38.11( 92.81%)d 1.95( 4.76%) 0.0000 0.0037 0.1558 0.0070 0.0143 0.3438 0.0198 -0.7429 -0.0180 0.5071 -0.1075 -0.0079 -0.0132 0.1033 0.1584 63. (0.00089) RY ( 3) C 3 s( 0.32%)p99.99( 56.28%)d99.99( 43.39%) 0.0000 0.0039 0.0541 0.0167 -0.0231 -0.6662 0.0102 -0.3044 -0.0101 0.1599 0.6275 -0.1379 -0.0634 -0.0056 -0.1307 64. (0.00026) RY ( 4) C 3 s( 8.37%)p 3.49( 29.21%)d 7.45( 62.42%) 0.0000 0.0021 0.2599 -0.1272 0.0024 -0.5223 0.0134 -0.0788 -0.0239 0.1108 -0.5930 0.1111 0.4785 -0.1339 -0.1151 65. (0.00012) RY ( 5) C 3 s( 85.28%)p 0.07( 6.12%)d 0.10( 8.60%) 0.0000 0.0020 0.9217 0.0571 0.0051 0.0634 -0.0129 0.2341 -0.0148 -0.0446 0.1074 -0.1001 -0.1313 0.1630 0.1435 66. (0.00006) RY ( 6) C 3 s( 8.98%)p 1.43( 12.84%)d 8.71( 78.18%) 67. (0.00004) RY ( 7) C 3 s( 80.71%)p 0.04( 3.31%)d 0.20( 15.98%) 68. (0.00001) RY ( 8) C 3 s( 8.19%)p 0.55( 4.50%)d10.67( 87.32%) 69. (0.00000) RY ( 9) C 3 s( 3.31%)p 0.14( 0.46%)d29.06( 96.23%) 70. (0.00000) RY (10) C 3 s( 1.90%)p 0.33( 0.62%)d51.18( 97.48%) 71. (0.00531) RY ( 1) C 4 s( 0.51%)p99.99( 94.10%)d10.45( 5.38%) 0.0000 0.0027 0.0712 0.0088 0.0031 -0.0226 0.0202 0.5071 -0.0181 -0.8262 0.0102 0.0677 -0.1727 0.0707 0.1195 72. (0.00260) RY ( 2) C 4 s( 2.44%)p38.11( 92.81%)d 1.95( 4.76%) 0.0000 0.0037 0.1558 0.0070 -0.0143 -0.3438 -0.0198 0.7429 -0.0180 0.5071 -0.1075 0.0079 0.0132 0.1033 0.1584 73. (0.00089) RY ( 3) C 4 s( 0.32%)p99.99( 56.28%)d99.99( 43.39%) 0.0000 0.0039 0.0541 0.0167 0.0231 0.6662 -0.0102 0.3044 -0.0101 0.1599 0.6275 0.1379 0.0634 -0.0056 -0.1307 74. (0.00026) RY ( 4) C 4 s( 8.37%)p 3.49( 29.21%)d 7.45( 62.42%) 0.0000 0.0021 0.2599 -0.1272 -0.0024 0.5223 -0.0134 0.0788 -0.0239 0.1108 -0.5930 -0.1111 -0.4785 -0.1339 -0.1151 75. (0.00012) RY ( 5) C 4 s( 85.28%)p 0.07( 6.12%)d 0.10( 8.60%) 0.0000 0.0020 0.9217 0.0571 -0.0051 -0.0634 0.0129 -0.2341 -0.0148 -0.0446 0.1074 0.1001 0.1313 0.1630 0.1435 76. (0.00006) RY ( 6) C 4 s( 8.98%)p 1.43( 12.84%)d 8.71( 78.18%) 77. (0.00004) RY ( 7) C 4 s( 80.71%)p 0.04( 3.31%)d 0.20( 15.98%) 78. (0.00001) RY ( 8) C 4 s( 8.19%)p 0.55( 4.50%)d10.67( 87.32%) 79. (0.00000) RY ( 9) C 4 s( 3.31%)p 0.14( 0.46%)d29.06( 96.23%) 80. (0.00000) RY (10) C 4 s( 1.90%)p 0.33( 0.62%)d51.18( 97.48%) 81. (0.00390) RY ( 1) C 5 s( 2.23%)p40.44( 90.00%)d 3.49( 7.77%) 0.0000 -0.0027 0.1476 -0.0217 0.0006 0.1464 -0.0126 -0.6701 0.0182 0.6550 -0.0195 0.0794 -0.1684 0.1053 0.1777 82. (0.00200) RY ( 2) C 5 s( 2.48%)p37.12( 92.01%)d 2.22( 5.51%) 0.0000 0.0033 0.1574 -0.0011 -0.0172 -0.6604 0.0159 -0.5532 0.0181 -0.4208 0.2051 0.0520 0.0950 0.0050 -0.0364 83. (0.00159) RY ( 3) C 5 s( 2.99%)p28.12( 84.02%)d 4.35( 12.99%) 0.0000 0.0039 0.1724 -0.0122 0.0241 0.6298 0.0152 -0.3744 0.0046 -0.5500 -0.2677 -0.1326 0.1635 0.0579 0.1029 84. (0.00022) RY ( 4) C 5 s( 34.17%)p 0.14( 4.71%)d 1.79( 61.13%) 0.0000 0.0009 0.5782 0.0855 0.0053 0.0031 0.0047 0.1429 0.0319 -0.1600 -0.0794 0.1520 -0.7516 -0.1089 -0.0713 85. (0.00014) RY ( 5) C 5 s( 13.40%)p 0.70( 9.34%)d 5.77( 77.27%) 0.0000 0.0025 0.3027 -0.2058 -0.0098 0.2788 -0.0131 0.1208 0.0000 -0.0282 0.7745 0.3040 0.1838 0.2097 0.0517 86. (0.00010) RY ( 6) C 5 s( 49.29%)p 0.05( 2.29%)d 0.98( 48.42%) 87. (0.00001) RY ( 7) C 5 s( 26.11%)p 0.53( 13.80%)d 2.30( 60.09%) 88. (0.00000) RY ( 8) C 5 s( 0.59%)p 0.09( 0.05%)d99.99( 99.36%) 89. (0.00000) RY ( 9) C 5 s( 52.55%)p 0.05( 2.63%)d 0.85( 44.82%) 90. (0.00000) RY (10) C 5 s( 16.23%)p 0.09( 1.41%)d 5.07( 82.36%) 91. (0.00256) RY ( 1) C 6 s( 0.28%)p99.99( 93.41%)d22.95( 6.32%) 0.0000 -0.0023 0.0486 0.0197 -0.0049 -0.2530 -0.0044 -0.1226 -0.0188 -0.9245 -0.0639 0.0509 -0.2298 0.0074 0.0604 92. (0.00058) RY ( 2) C 6 s( 0.37%)p59.58( 22.18%)d99.99( 77.45%) 0.0000 -0.0007 0.0610 0.0017 0.0231 0.4518 0.0052 -0.0709 -0.0066 -0.1096 0.8146 0.2238 -0.2109 -0.0827 -0.0977 93. (0.00026) RY ( 3) C 6 s( 16.67%)p 4.70( 78.36%)d 0.30( 4.96%) 0.0000 -0.0063 0.4045 -0.0557 -0.0064 0.0905 0.0217 -0.8657 -0.0035 0.1596 -0.1656 -0.0038 -0.1441 0.0021 0.0380 94. (0.00002) RY ( 4) C 6 s( 59.44%)p 0.06( 3.30%)d 0.63( 37.26%) 95. (0.00002) RY ( 5) C 6 s( 15.12%)p 4.32( 65.35%)d 1.29( 19.54%) 96. (0.00000) RY ( 6) C 6 s( 52.23%)p 0.36( 18.77%)d 0.56( 29.00%) 97. (0.00000) RY ( 7) C 6 s( 16.92%)p 0.27( 4.55%)d 4.64( 78.53%) 98. (0.00000) RY ( 8) C 6 s( 3.59%)p 0.97( 3.49%)d25.85( 92.92%) 99. (0.00000) RY ( 9) C 6 s( 27.97%)p 0.22( 6.09%)d 2.36( 65.94%) 100. (0.00000) RY (10) C 6 s( 7.40%)p 0.65( 4.82%)d11.85( 87.78%) 101. (0.00111) RY ( 1) H 7 s(100.00%) -0.0018 1.0000 102. (0.00110) RY ( 1) H 8 s(100.00%) -0.0017 1.0000 103. (0.00100) RY ( 1) H 9 s(100.00%) -0.0012 1.0000 104. (0.00133) RY ( 1) H 10 s(100.00%) -0.0029 1.0000 105. (0.00132) RY ( 1) H 11 s(100.00%) -0.0026 1.0000 106. (0.00132) RY ( 1) H 12 s(100.00%) -0.0026 1.0000 107. (0.00133) RY ( 1) H 13 s(100.00%) -0.0029 1.0000 108. (0.00110) RY ( 1) H 14 s(100.00%) -0.0017 1.0000 109. (0.00100) RY ( 1) H 15 s(100.00%) -0.0012 1.0000 110. (0.00111) RY ( 1) H 16 s(100.00%) -0.0018 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 11. BD ( 1) C 2- C 3 38.8 254.5 40.9 245.1 6.4 144.3 83.7 6.3 12. BD ( 2) C 2- C 3 38.8 254.5 68.9 0.1 82.9 81.2 7.6 82.9 16. BD ( 1) C 4- C 5 141.2 254.5 144.3 263.7 6.3 40.9 65.1 6.4 17. BD ( 2) C 4- C 5 141.2 254.5 81.2 187.6 82.9 68.9 180.1 82.9 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 7. BD ( 1) C 1- C 2 28. BD*( 1) C 2- C 3 1.47 1.21 0.038 7. BD ( 1) C 1- C 2 31. BD*( 1) C 3- C 4 3.04 1.04 0.050 7. BD ( 1) C 1- C 2 61. RY ( 1) C 3 1.93 1.67 0.051 8. BD ( 1) C 1- H 14 28. BD*( 1) C 2- C 3 0.99 1.14 0.030 8. BD ( 1) C 1- H 14 29. BD*( 2) C 2- C 3 4.50 0.53 0.044 8. BD ( 1) C 1- H 14 53. RY ( 3) C 2 0.73 1.29 0.027 9. BD ( 1) C 1- H 15 30. BD*( 1) C 2- H 13 3.02 0.94 0.048 10. BD ( 1) C 1- H 16 28. BD*( 1) C 2- C 3 1.64 1.14 0.039 10. BD ( 1) C 1- H 16 29. BD*( 2) C 2- C 3 2.98 0.53 0.036 10. BD ( 1) C 1- H 16 52. RY ( 2) C 2 0.67 1.24 0.026 11. BD ( 1) C 2- C 3 24. BD*( 1) C 1- C 2 1.17 1.04 0.031 11. BD ( 1) C 2- C 3 30. BD*( 1) C 2- H 13 1.13 1.08 0.031 11. BD ( 1) C 2- C 3 31. BD*( 1) C 3- C 4 1.88 1.10 0.041 11. BD ( 1) C 2- C 3 32. BD*( 1) C 3- H 12 1.36 1.07 0.034 11. BD ( 1) C 2- C 3 35. BD*( 1) C 4- H 11 0.87 1.07 0.027 11. BD ( 1) C 2- C 3 41. RY ( 1) C 1 1.20 1.37 0.036 11. BD ( 1) C 2- C 3 71. RY ( 1) C 4 1.01 1.74 0.037 11. BD ( 1) C 2- C 3 72. RY ( 2) C 4 0.81 1.40 0.030 12. BD ( 2) C 2- C 3 25. BD*( 1) C 1- H 14 2.90 0.70 0.040 12. BD ( 2) C 2- C 3 27. BD*( 1) C 1- H 16 2.47 0.70 0.037 12. BD ( 2) C 2- C 3 34. BD*( 2) C 4- C 5 11.28 0.33 0.054 12. BD ( 2) C 2- C 3 35. BD*( 1) C 4- H 11 0.76 0.73 0.021 12. BD ( 2) C 2- C 3 73. RY ( 3) C 4 0.88 1.51 0.032 13. BD ( 1) C 2- H 13 26. BD*( 1) C 1- H 15 2.02 0.93 0.039 13. BD ( 1) C 2- H 13 28. BD*( 1) C 2- C 3 0.62 1.15 0.024 13. BD ( 1) C 2- H 13 32. BD*( 1) C 3- H 12 4.16 0.94 0.056 13. BD ( 1) C 2- H 13 41. RY ( 1) C 1 0.70 1.24 0.026 13. BD ( 1) C 2- H 13 61. RY ( 1) C 3 0.64 1.61 0.029 13. BD ( 1) C 2- H 13 62. RY ( 2) C 3 0.83 1.27 0.029 14. BD ( 1) C 3- C 4 24. BD*( 1) C 1- C 2 2.72 0.99 0.046 14. BD ( 1) C 3- C 4 28. BD*( 1) C 2- C 3 1.82 1.22 0.042 14. BD ( 1) C 3- C 4 33. BD*( 1) C 4- C 5 1.82 1.22 0.042 14. BD ( 1) C 3- C 4 36. BD*( 1) C 5- C 6 2.72 0.99 0.046 14. BD ( 1) C 3- C 4 51. RY ( 1) C 2 1.87 1.71 0.050 14. BD ( 1) C 3- C 4 81. RY ( 1) C 5 1.87 1.71 0.050 15. BD ( 1) C 3- H 12 28. BD*( 1) C 2- C 3 0.73 1.14 0.026 15. BD ( 1) C 3- H 12 30. BD*( 1) C 2- H 13 4.18 0.95 0.056 15. BD ( 1) C 3- H 12 33. BD*( 1) C 4- C 5 2.66 1.14 0.049 15. BD ( 1) C 3- H 12 34. BD*( 2) C 4- C 5 0.53 0.54 0.015 15. BD ( 1) C 3- H 12 51. RY ( 1) C 2 0.84 1.63 0.033 15. BD ( 1) C 3- H 12 71. RY ( 1) C 4 0.71 1.61 0.030 16. BD ( 1) C 4- C 5 31. BD*( 1) C 3- C 4 1.88 1.10 0.041 16. BD ( 1) C 4- C 5 32. BD*( 1) C 3- H 12 0.87 1.07 0.027 16. BD ( 1) C 4- C 5 35. BD*( 1) C 4- H 11 1.36 1.07 0.034 16. BD ( 1) C 4- C 5 36. BD*( 1) C 5- C 6 1.17 1.04 0.031 16. BD ( 1) C 4- C 5 37. BD*( 1) C 5- H 10 1.13 1.08 0.031 16. BD ( 1) C 4- C 5 61. RY ( 1) C 3 1.01 1.74 0.037 16. BD ( 1) C 4- C 5 62. RY ( 2) C 3 0.81 1.40 0.030 16. BD ( 1) C 4- C 5 91. RY ( 1) C 6 1.20 1.37 0.036 17. BD ( 2) C 4- C 5 29. BD*( 2) C 2- C 3 11.28 0.33 0.054 17. BD ( 2) C 4- C 5 32. BD*( 1) C 3- H 12 0.76 0.73 0.021 17. BD ( 2) C 4- C 5 38. BD*( 1) C 6- H 7 2.47 0.70 0.037 17. BD ( 2) C 4- C 5 39. BD*( 1) C 6- H 8 2.90 0.70 0.040 17. BD ( 2) C 4- C 5 63. RY ( 3) C 3 0.88 1.51 0.032 18. BD ( 1) C 4- H 11 28. BD*( 1) C 2- C 3 2.66 1.14 0.049 18. BD ( 1) C 4- H 11 29. BD*( 2) C 2- C 3 0.53 0.54 0.015 18. BD ( 1) C 4- H 11 33. BD*( 1) C 4- C 5 0.73 1.14 0.026 18. BD ( 1) C 4- H 11 37. BD*( 1) C 5- H 10 4.18 0.95 0.056 18. BD ( 1) C 4- H 11 61. RY ( 1) C 3 0.71 1.61 0.030 18. BD ( 1) C 4- H 11 81. RY ( 1) C 5 0.84 1.63 0.033 19. BD ( 1) C 5- C 6 31. BD*( 1) C 3- C 4 3.04 1.04 0.050 19. BD ( 1) C 5- C 6 33. BD*( 1) C 4- C 5 1.47 1.21 0.038 19. BD ( 1) C 5- C 6 71. RY ( 1) C 4 1.93 1.67 0.051 20. BD ( 1) C 5- H 10 33. BD*( 1) C 4- C 5 0.62 1.15 0.024 20. BD ( 1) C 5- H 10 35. BD*( 1) C 4- H 11 4.16 0.94 0.056 20. BD ( 1) C 5- H 10 40. BD*( 1) C 6- H 9 2.02 0.93 0.039 20. BD ( 1) C 5- H 10 71. RY ( 1) C 4 0.64 1.61 0.029 20. BD ( 1) C 5- H 10 72. RY ( 2) C 4 0.83 1.27 0.029 20. BD ( 1) C 5- H 10 91. RY ( 1) C 6 0.70 1.24 0.026 21. BD ( 1) C 6- H 7 33. BD*( 1) C 4- C 5 1.64 1.14 0.039 21. BD ( 1) C 6- H 7 34. BD*( 2) C 4- C 5 2.98 0.53 0.036 21. BD ( 1) C 6- H 7 82. RY ( 2) C 5 0.67 1.24 0.026 22. BD ( 1) C 6- H 8 33. BD*( 1) C 4- C 5 0.99 1.14 0.030 22. BD ( 1) C 6- H 8 34. BD*( 2) C 4- C 5 4.50 0.53 0.044 22. BD ( 1) C 6- H 8 83. RY ( 3) C 5 0.73 1.29 0.027 23. BD ( 1) C 6- H 9 37. BD*( 1) C 5- H 10 3.02 0.94 0.048 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H10) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.17962 2. CR ( 1) C 2 2.00000 -10.18269 3. CR ( 1) C 3 2.00000 -10.17921 4. CR ( 1) C 4 2.00000 -10.17921 5. CR ( 1) C 5 2.00000 -10.18269 6. CR ( 1) C 6 1.99999 -10.17962 7. BD ( 1) C 1- C 2 1.98797 -0.52843 31(v),61(v),28(g) 8. BD ( 1) C 1- H 14 1.97896 -0.46106 29(v),28(v),53(v) 9. BD ( 1) C 1- H 15 1.99081 -0.46305 30(v) 10. BD ( 1) C 1- H 16 1.98059 -0.46096 29(v),28(v),52(v) 11. BD ( 1) C 2- C 3 1.98526 -0.59430 31(g),32(g),41(v),24(g) 30(g),71(v),35(v),72(v) 12. BD ( 2) C 2- C 3 1.92423 -0.25299 34(v),25(v),27(v),73(v) 35(v) 13. BD ( 1) C 2- H 13 1.97894 -0.46868 32(v),26(v),62(v),41(v) 61(v),28(g) 14. BD ( 1) C 3- C 4 1.97941 -0.54149 24(v),36(v),51(v),81(v) 28(g),33(g) 15. BD ( 1) C 3- H 12 1.97726 -0.46507 30(v),33(v),51(v),28(g) 71(v),34(v) 16. BD ( 1) C 4- C 5 1.98526 -0.59430 31(g),35(g),91(v),36(g) 37(g),61(v),32(v),62(v) 17. BD ( 2) C 4- C 5 1.92423 -0.25299 29(v),39(v),38(v),63(v) 32(v) 18. BD ( 1) C 4- H 11 1.97726 -0.46507 37(v),28(v),81(v),33(g) 61(v),29(v) 19. BD ( 1) C 5- C 6 1.98797 -0.52843 31(v),71(v),33(g) 20. BD ( 1) C 5- H 10 1.97894 -0.46868 35(v),40(v),72(v),91(v) 71(v),33(g) 21. BD ( 1) C 6- H 7 1.98059 -0.46096 34(v),33(v),82(v) 22. BD ( 1) C 6- H 8 1.97896 -0.46106 34(v),33(v),83(v) 23. BD ( 1) C 6- H 9 1.99081 -0.46305 37(v) ------ non-Lewis ---------------------------------- 24. BD*( 1) C 1- C 2 0.00856 0.44407 25. BD*( 1) C 1- H 14 0.01025 0.44912 26. BD*( 1) C 1- H 15 0.00689 0.45744 27. BD*( 1) C 1- H 16 0.01046 0.45023 28. BD*( 1) C 2- C 3 0.01335 0.67864 29. BD*( 2) C 2- C 3 0.08739 0.07358 30. BD*( 1) C 2- H 13 0.01750 0.48089 31. BD*( 1) C 3- C 4 0.01686 0.50999 32. BD*( 1) C 3- H 12 0.01692 0.47551 33. BD*( 1) C 4- C 5 0.01335 0.67864 34. BD*( 2) C 4- C 5 0.08739 0.07358 35. BD*( 1) C 4- H 11 0.01692 0.47551 36. BD*( 1) C 5- C 6 0.00856 0.44407 37. BD*( 1) C 5- H 10 0.01750 0.48089 38. BD*( 1) C 6- H 7 0.01046 0.45023 39. BD*( 1) C 6- H 8 0.01025 0.44912 40. BD*( 1) C 6- H 9 0.00689 0.45744 41. RY ( 1) C 1 0.00256 0.77103 42. RY ( 2) C 1 0.00058 1.77013 43. RY ( 3) C 1 0.00026 0.76470 44. RY ( 4) C 1 0.00002 2.83206 45. RY ( 5) C 1 0.00002 0.96122 46. RY ( 6) C 1 0.00000 1.46496 47. RY ( 7) C 1 0.00000 2.43810 48. RY ( 8) C 1 0.00000 1.97236 49. RY ( 9) C 1 0.00000 2.62512 50. RY (10) C 1 0.00000 1.98354 51. RY ( 1) C 2 0.00390 1.16364 52. RY ( 2) C 2 0.00200 0.77857 53. RY ( 3) C 2 0.00159 0.82916 54. RY ( 4) C 2 0.00022 1.91151 55. RY ( 5) C 2 0.00014 1.82734 56. RY ( 6) C 2 0.00010 2.71281 57. RY ( 7) C 2 0.00001 1.71210 58. RY ( 8) C 2 0.00000 1.91234 59. RY ( 9) C 2 0.00000 3.13429 60. RY (10) C 2 0.00000 2.24631 61. RY ( 1) C 3 0.00531 1.14290 62. RY ( 2) C 3 0.00260 0.80182 63. RY ( 3) C 3 0.00089 1.25994 64. RY ( 4) C 3 0.00026 1.76230 65. RY ( 5) C 3 0.00012 1.14925 66. RY ( 6) C 3 0.00006 2.12033 67. RY ( 7) C 3 0.00004 3.62717 68. RY ( 8) C 3 0.00001 2.47826 69. RY ( 9) C 3 0.00000 1.86461 70. RY (10) C 3 0.00000 2.19711 71. RY ( 1) C 4 0.00531 1.14290 72. RY ( 2) C 4 0.00260 0.80182 73. RY ( 3) C 4 0.00089 1.25994 74. RY ( 4) C 4 0.00026 1.76230 75. RY ( 5) C 4 0.00012 1.14925 76. RY ( 6) C 4 0.00006 2.12033 77. RY ( 7) C 4 0.00004 3.62717 78. RY ( 8) C 4 0.00001 2.47826 79. RY ( 9) C 4 0.00000 1.86461 80. RY (10) C 4 0.00000 2.19711 81. RY ( 1) C 5 0.00390 1.16364 82. RY ( 2) C 5 0.00200 0.77857 83. RY ( 3) C 5 0.00159 0.82916 84. RY ( 4) C 5 0.00022 1.91151 85. RY ( 5) C 5 0.00014 1.82734 86. RY ( 6) C 5 0.00010 2.71281 87. RY ( 7) C 5 0.00001 1.71210 88. RY ( 8) C 5 0.00000 1.91234 89. RY ( 9) C 5 0.00000 3.13429 90. RY (10) C 5 0.00000 2.24631 91. RY ( 1) C 6 0.00256 0.77103 92. RY ( 2) C 6 0.00058 1.77013 93. RY ( 3) C 6 0.00026 0.76470 94. RY ( 4) C 6 0.00002 2.83206 95. RY ( 5) C 6 0.00002 0.96122 96. RY ( 6) C 6 0.00000 1.46496 97. RY ( 7) C 6 0.00000 2.43810 98. RY ( 8) C 6 0.00000 1.97236 99. RY ( 9) C 6 0.00000 2.62512 100. RY (10) C 6 0.00000 1.98354 101. RY ( 1) H 7 0.00111 0.65969 102. RY ( 1) H 8 0.00110 0.66009 103. RY ( 1) H 9 0.00100 0.67106 104. RY ( 1) H 10 0.00133 0.64724 105. RY ( 1) H 11 0.00132 0.62530 106. RY ( 1) H 12 0.00132 0.62530 107. RY ( 1) H 13 0.00133 0.64724 108. RY ( 1) H 14 0.00110 0.66009 109. RY ( 1) H 15 0.00100 0.67106 110. RY ( 1) H 16 0.00111 0.65969 ------------------------------- Total Lewis 45.58740 ( 99.1030%) Valence non-Lewis 0.35949 ( 0.7815%) Rydberg non-Lewis 0.05311 ( 0.1155%) ------------------------------- Total unit 1 46.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 14 S 1 15 S 1 16 D 2 3 S 2 13 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 10 S 6 7 S 6 8 S 6 9 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2401577 words of 99951294 available 19 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 29 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.41260, f(w)=0.91839 converged after 50 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.41260 0.01765 0.91839 0.95004 0.95004 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2. C 1 0 2 0 0 0 0 0 0 0 0 0 1 0 0 0 3. C 0 2 0 1 0 0 0 0 0 0 0 1 0 0 0 0 4. C 0 0 1 0 2 0 0 0 0 0 1 0 0 0 0 0 5. C 0 0 0 2 0 1 0 0 0 1 0 0 0 0 0 0 6. C 0 0 0 0 1 0 1 1 1 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 80.69 2 2.57 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 3 2.57 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 4 0.99 C 1- C 2, ( C 1- H 14), ( C 2- C 3), C 3 5 0.99 ( C 4- C 5), C 5- C 6, ( C 6- H 8), C 4 6 0.91 C 1- C 2, ( C 1- H 16), ( C 2- C 3), C 3 7 0.91 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 8 0.58 C 1- C 2, ( C 1- H 16), ( C 2- C 3), H 16 9 0.58 ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 10 0.57 C 1- C 2, ( C 1- H 14), ( C 2- C 3), H 14 11 0.57 ( C 4- C 5), C 5- C 6, ( C 6- H 8), H 8 12 0.55 C 2- C 3, ( C 2- H 13), ( C 3- H 12), H 13 13 0.55 C 4- C 5, ( C 4- H 11), ( C 5- H 10), H 10 14 0.52 C 2- C 3, ( C 2- H 13), ( C 3- H 12), H 12 15 0.52 C 4- C 5, ( C 4- H 11), ( C 5- H 10), H 11 16 0.51 C 3- C 4, ( C 3- H 12), ( C 4- C 5), C 5 17 0.51 ( C 2- C 3), C 3- C 4, ( C 4- H 11), C 2 18 0.44 C 1- C 2, ( C 1- H 15), ( C 2- H 13), H 15 19 0.44 C 5- C 6, ( C 5- H 10), ( C 6- H 9), H 9 20 0.41 ( C 2- C 3), ( C 3- H 12), C 3, H 12 21 0.41 ( C 4- C 5), ( C 4- H 11), C 4, H 11 22 0.40 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 23 0.40 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6 24 0.39 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 25 0.39 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 3 26 0.37 C 1- C 2, ( C 1- H 15), ( C 2- H 13), H 13 27 0.37 C 5- C 6, ( C 5- H 10), ( C 6- H 9), H 10 28 0.13 ( C 1- C 2), ( C 2- C 3), C 2, C 3 29 0.13 ( C 4- C 5), ( C 5- C 6), C 4, C 5 30 0.12 ( C 1- C 2), ( C 2- C 3), C 1, C 2 31 0.12 ( C 4- C 5), ( C 5- C 6), C 5, C 6 32-37 0.39 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0052 1.0284 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0464 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0284 0.0344 1.9230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9820 --- 1.8795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0464 --- 0.0434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.9230 0.0306 1.0428 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.8795 --- 0.9840 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0434 --- 0.0588 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0428 0.0306 1.9230 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9840 --- 1.8795 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0588 --- 0.0434 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.9230 0.0344 1.0284 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.8795 --- 0.9820 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0434 --- 0.0464 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.0284 0.0052 0.9851 0.9843 0.9919 c 0.0000 0.0000 0.0000 0.0000 0.9820 --- 0.7489 0.7480 0.7584 i 0.0000 0.0000 0.0000 0.0000 0.0464 --- 0.2362 0.2363 0.2335 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9851 0.0058 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7489 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2362 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9843 0.0000 0.0057 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7480 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2363 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9919 0.0000 0.0000 0.0044 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7584 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2335 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.9808 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7629 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2179 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.9801 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7580 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2221 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.9801 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.9808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7629 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.9843 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7480 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2363 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.9843 0.9919 0.9851 c 0.0000 0.0000 0.0000 0.0000 0.7480 0.7584 0.7489 i 0.0000 0.0000 0.0000 0.0000 0.2363 0.2335 0.2362 2. C t 0.0000 0.0000 0.0000 0.9808 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7629 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2179 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.9801 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7580 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2221 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.9801 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7580 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2221 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.9808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7629 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0093 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0096 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0057 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0044 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0058 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9897 3.2373 0.7524 2. C 3.9322 3.6244 0.3077 3. C 3.9459 3.6216 0.3243 4. C 3.9459 3.6216 0.3243 5. C 3.9322 3.6244 0.3077 6. C 3.9897 3.2373 0.7524 7. H 0.9851 0.7489 0.2362 8. H 0.9843 0.7480 0.2363 9. H 0.9919 0.7584 0.2335 10. H 0.9808 0.7629 0.2179 11. H 0.9801 0.7580 0.2221 12. H 0.9801 0.7580 0.2221 13. H 0.9808 0.7629 0.2179 14. H 0.9843 0.7480 0.2363 15. H 0.9919 0.7584 0.2335 16. H 0.9851 0.7489 0.2362 $NRTSTR STR ! Wgt = 80.69% BOND S 1 2 S 1 14 S 1 15 S 1 16 D 2 3 S 2 13 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 10 S 6 7 S 6 8 S 6 9 END END $END Maximum scratch memory used by NBO was 2697922 words (20.58 MB) Maximum scratch memory used by G09NBO was 69866 words (0.53 MB) Read Unf file /scratch/webmo-13362/366745/Gau-14408.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C6H10 gauche,E,E-2,4-hexadiene Cs NAtoms= 16 NBasis= 110 NBsUse= 110 ICharg= 0 Multip= 1 NE= 46 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 16 LenBuf= 4000 N= 16 0 0 0 0 Recovered energy= -234.626409908 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C6H10\BESSELMAN\14-Apr-2019\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C 6H10 gauche,E,E-2,4-hexadiene Cs\\0,1\C\C,1,1.50026637\C,2,1.342253919 ,1,124.9300798\C,3,1.467855192,2,126.2928523,1,178.4010937,0\C,4,1.342 253919,3,126.2928523,2,-29.38698445,0\C,5,1.50026637,4,124.9300798,3,1 78.4010937,0\H,6,1.098860552,5,111.4011341,4,121.5917024,0\H,6,1.09915 7146,5,111.2751717,4,-119.8569087,0\H,6,1.095391904,5,111.5857382,4,0. 67745586,0\H,5,1.090760708,6,116.2350984,7,-57.85970089,0\H,4,1.091750 436,5,118.0606196,6,-2.86944329,0\H,3,1.091750436,4,115.6354145,5,151. 8566105,0\H,2,1.090760708,1,116.2350984,3,-179.4514033,0\H,1,1.0991571 46,2,111.2751717,3,-119.8569087,0\H,1,1.095391904,2,111.5857382,3,0.67 745586,0\H,1,1.098860552,2,111.4011341,3,121.5917024,0\\Version=EM64L- G09RevD.01\State=1-A\HF=-234.6264099\RMSD=6.663e-09\Dipole=-0.0893652, 0.0250157,0.0015797\Quadrupole=0.5577489,-2.0768439,1.519095,-0.795182 5,0.0799618,0.2389138\PG=C02 [X(C6H10)]\\@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 0 minutes 9.5 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 14 07:29:50 2019.